Gaussian 16 GINC-GASCONES APULGAR Optimization Tetramethrin_RS CONF5 octanol EM64L-G16RevC.01 7-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:1.2075,-1.8374,-1.082;1.2862,-1.2448,1.0699;-1.1637,-.6039,-2.6668;-1.6201,-2.1738,1.5764;-1.097,-1.6464,-.6143;4.0687,-.0384,.4706;3.1069,1.0061,.0252;2.9464,-.4436,-.4642;5.435,-.0246,-.1763;4.1162,-.5051,1.9048;2.1051,1.6286,.9222;1.7611,-1.1978,-.0375;1.0462,2.3227,.4953;-.008,-2.5365,-.8686;.0699,2.9251,1.4572;.7213,2.5101,-.9563;-2.5791,.1048,-.8325;-2.7023,-.3543,.4131;-3.3498,1.2352,-1.406;-3.6264,.1911,1.4369;-4.5343,1.5596,-.494;-4.1392,1.5585,.9821;-1.5522,-.7073,-1.5309;-1.767,-1.4929,.596;3.4672,1.6547,-.7689;3.2321,-.6174,-1.495;5.3913,.2914,-1.2196;6.1012,.6624,.3496;5.8907,-1.0165,-.1479;4.4644,-1.5383,1.9585;4.8297,.108,2.4591;3.1658,-.4523,2.4267;2.2497,1.515,1.9916;.0663,-3.2455,-.0442;-.1791,-3.0883,-1.7901;.3142,2.6954,2.4942;.0313,4.0126,1.351;-.9437,2.5621,1.262;1.5972,2.4674,-1.603;.0327,1.7341,-1.3015;.2256,3.4668,-1.1302;-2.6892,2.1029,-1.5077;-3.6886,.9949,-2.4166;-4.4575,-.5069,1.5812;-3.1235,.2639,2.4041;-4.9515,2.5295,-.7684;-5.3258,.8224,-.6575;-4.9904,1.853,1.5979;-3.3593,2.3079,1.1485; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499788/Gau-4097986.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499788/" 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_RS CONF5 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 1.344 1.4183 1.2058 1.2049 1.2027 1.4292 1.389 1.3919 1.4881 1.5157 1.5117 1.509 1.5385 1.4818 1.0867 1.4683 1.0837 1.091 1.092 1.0919 1.0916 1.0919 1.0855 1.3361 1.0852 1.4971 1.4993 1.0899 1.0876 1.0899 1.0933 1.0942 1.0896 1.0934 1.0915 1.3333 1.4834 1.4839 1.483 1.4848 1.5297 1.0954 1.0926 1.5296 1.0949 1.0926 1.528 1.0909 1.0939 1.091 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 118.0733 123.5983 126.1665 109.9679 116.7224 121.4617 114.0631 121.7887 112.3965 123.4122 115.0453 121.1904 111.3784 114.5664 123.7692 115.7437 118.4097 115.2234 114.0065 112.0608 110.5547 110.9651 107.6187 107.7411 107.7221 110.4605 109.2349 114.4772 107.3425 107.5531 107.4988 124.1001 117.5485 118.3503 122.2057 110.5556 127.2127 121.3707 123.0934 115.4966 111.8867 112.0884 104.917 108.8152 110.2949 108.7524 112.3565 111.1505 110.8552 108.0602 107.9043 106.2553 113.3007 110.7005 111.2348 106.9224 107.752 106.6036 125.1397 108.3738 126.4863 125.1602 108.7178 126.122 109.4753 109.0393 110.556 110.7531 110.9778 105.9809 109.4159 109.2424 110.415 110.768 110.9735 105.9731 112.0607 109.5533 109.161 110.0285 109.3293 106.5503 111.9952 109.5758 109.1463 110.08 109.3128 106.5771 125.0591 128.3081 106.6328 125.988 127.6958 106.3037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2.8781 -175.3906 68.789 -53.7674 -171.617 62.4113 -173.1864 -53.9699 -111.0451 13.3572 132.5737 6.2166 -173.8286 -179.4007 0.554 -7.657 173.5522 178.1393 -0.6515 -146.067 3.0263 -2.1527 146.9406 146.3721 -3.5994 6.2273 -143.7441 -34.2404 85.8099 -154.7298 34.7722 154.8225 -85.7172 178.6747 -61.2751 58.1852 151.5692 -90.5814 29.9996 77.6238 -164.5269 -43.9459 -63.1119 54.7374 175.3184 0.9047 140.9099 -138.4624 1.5429 -163.7952 16.5911 -91.2033 89.1829 46.9794 -132.6344 -156.9577 24.8818 133.9442 -44.2163 -6.525 175.3145 179.9269 2.3113 -0.4622 -178.0778 -2.0832 119.1512 -122.9074 175.7037 -63.0618 54.8796 -27.3 92.802 -148.8677 154.9554 -84.9425 33.3877 -0.2665 179.6822 179.8796 -0.1717 -14.1899 107.1177 -136.7488 165.6376 -73.0548 43.0787 179.7291 -0.2237 -0.1222 179.925 -14.6198 106.7962 -137.041 165.4404 -73.1437 43.0192 -178.2573 0.5062 1.6908 -179.5457 43.5259 165.9441 -77.7331 -76.7406 45.6775 162.0004 165.8331 -71.7487 44.5741 43.914 166.3692 -77.2714 -76.5758 45.8793 162.2387 166.0009 -71.5439 44.8155 -61.306 176.5263 59.7834 176.5466 54.3789 -62.3641 59.856 -62.3117 -179.0546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2226.7795679141 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= 1.23D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.39D-07 NBFU= 677 Berny optimization. local minimum Step number 31 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00141 0.00281 0.00328 0.00547 0.00616 0.00670 0.00759 0.00901 0.01194 0.01346 0.01407 0.01457 0.01546 0.01748 0.01859 0.01993 0.02094 0.02205 0.02578 0.02780 0.02909 0.02981 0.03250 0.03955 0.04065 0.04287 0.04414 0.04517 0.04661 0.04922 0.05313 0.05516 0.05617 0.05790 0.05803 0.05874 0.05966 0.06004 0.06976 0.07065 0.07311 0.07377 0.07598 0.07650 0.08176 0.08226 0.08290 0.08797 0.09167 0.09189 0.09227 0.10283 0.10743 0.11367 0.11661 0.12239 0.13264 0.14778 0.15639 0.15915 0.15965 0.15991 0.15997 0.16002 0.16006 0.16012 0.16020 0.16031 0.16069 0.16253 0.16592 0.17165 0.17803 0.18642 0.19108 0.19823 0.22538 0.23540 0.24245 0.24712 0.24906 0.24954 0.25042 0.25121 0.25234 0.25720 0.26186 0.27405 0.28165 0.28434 0.28828 0.28957 0.30822 0.31188 0.31525 0.31812 0.32570 0.32814 0.33269 0.33485 0.33804 0.33990 0.34184 0.34252 0.34319 0.34371 0.34392 0.34419 0.34487 0.34519 0.34563 0.34589 0.34596 0.34620 0.34686 0.34692 0.34700 0.34730 0.34770 0.34821 0.34840 0.35075 0.35136 0.35239 0.35386 0.35489 0.35545 0.36114 0.37292 0.41263 0.41928 0.43032 0.46145 0.52227 0.53317 0.61021 0.94674 0.99268 1.02268 1.03396 -1.48570903e-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 2.58632 2.72163 2.29198 2.29450 2.28919 2.71640 2.64903 2.65777 2.82934 2.89511 2.87091 2.86570 2.94334 2.81429 2.05404 2.77474 2.04550 2.06590 2.06970 2.06907 2.06858 2.06953 2.05538 2.53212 2.05382 2.84481 2.84517 2.05732 2.05478 2.06483 2.07306 2.07273 2.06111 2.06640 2.07410 2.53433 2.81575 2.81749 2.81590 2.81983 2.91133 2.07392 2.06854 2.91124 2.07395 2.06834 2.90669 2.06549 2.07148 2.06542 2.07151 2.04570 2.16652 2.19826 1.91482 2.04587 2.10525 1.99601 2.10539 1.97290 2.15119 2.00906 2.12793 1.93030 2.00040 2.16529 2.02669 2.06974 2.01203 1.98179 1.95248 1.92115 1.93220 1.88451 1.88745 1.88397 1.92052 1.90933 1.97491 1.88035 1.88324 1.89293 2.17668 2.03751 2.06888 2.12753 1.92286 2.23209 2.12466 2.15048 2.00801 1.94856 1.93962 1.81992 1.89168 1.92572 1.93843 1.95816 1.93459 1.92805 1.89111 1.88906 1.85944 1.97524 1.92320 1.92830 1.88948 1.88647 1.85677 2.18489 1.89489 2.20334 2.18240 1.89837 2.20239 1.91555 1.89879 1.92123 1.93378 1.94266 1.85054 1.91174 1.90442 1.91873 1.93252 1.94368 1.85175 1.95308 1.91273 1.90158 1.92342 1.90304 1.86786 1.95212 1.91298 1.90131 1.92322 1.90457 1.86755 2.17887 2.24347 1.86085 2.18890 2.23852 1.85534 0.06796 -3.03618 1.25373 -0.86061 -2.95030 1.12042 -3.02080 -0.89483 -1.92074 0.22123 2.34720 0.09301 -3.04712 -3.13492 0.00814 -0.14038 3.03035 3.08949 -0.02296 -2.52727 0.07369 -0.00225 2.59871 2.54688 -0.07634 0.10132 -2.52191 -0.57039 1.52482 -2.67687 0.64383 2.73904 -1.46265 -3.14068 -1.04547 1.03602 2.70807 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-0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 2.58633 2.72161 2.29198 2.29451 2.28919 2.71641 2.64902 2.65777 2.82934 2.89512 2.87091 2.86570 2.94336 2.81428 2.05403 2.77474 2.04550 2.06590 2.06970 2.06907 2.06858 2.06953 2.05538 2.53213 2.05382 2.84481 2.84518 2.05732 2.05479 2.06483 2.07306 2.07273 2.06111 2.06639 2.07411 2.53433 2.81576 2.81750 2.81590 2.81984 2.91132 2.07393 2.06854 2.91124 2.07395 2.06834 2.90669 2.06550 2.07148 2.06542 2.07151 2.04569 2.16652 2.19828 1.91483 2.04587 2.10524 1.99600 2.10541 1.97289 2.15119 2.00907 2.12790 1.93030 2.00041 2.16533 2.02668 2.06971 2.01201 1.98179 1.95249 1.92116 1.93220 1.88451 1.88745 1.88396 1.92051 1.90933 1.97491 1.88035 1.88325 1.89292 2.17666 2.03753 2.06888 2.12751 1.92286 2.23210 2.12465 2.15049 2.00801 1.94856 1.93962 1.81993 1.89168 1.92572 1.93842 1.95817 1.93460 1.92804 1.89111 1.88906 1.85944 1.97524 1.92322 1.92828 1.88949 1.88646 1.85676 2.18486 1.89489 2.20337 2.18242 1.89837 2.20237 1.91553 1.89880 1.92125 1.93375 1.94269 1.85055 1.91176 1.90440 1.91873 1.93254 1.94366 1.85174 1.95306 1.91274 1.90158 1.92342 1.90304 1.86786 1.95214 1.91298 1.90131 1.92323 1.90456 1.86755 2.17887 2.24347 1.86085 2.18890 2.23853 1.85534 0.06814 -3.03595 1.25362 -0.86072 -2.95040 1.12070 -3.02052 -0.89456 -1.92089 0.22108 2.34703 0.09271 -3.04741 -3.13484 0.00823 -0.14009 3.03064 3.08940 -0.02305 -2.52731 0.07369 -0.00232 2.59868 2.54694 -0.07636 0.10137 -2.52194 -0.57035 1.52486 -2.67683 0.64388 2.73909 -1.46260 -3.14061 -1.04540 1.03610 2.70830 -1.51233 0.60019 1.42776 -2.79287 -0.68035 -1.02623 1.03633 -3.13434 0.02622 2.46111 -2.40536 0.02953 -2.67869 0.47933 -1.40472 1.75329 1.00110 -2.12408 -2.71670 0.46524 2.36476 -0.73648 -0.08170 3.10024 -3.10979 0.04114 0.01511 -3.11715 0.04987 2.16660 -2.05962 -3.10034 -0.98361 1.07335 0.23156 2.34986 -1.88653 -2.90128 -0.78297 1.26382 -0.02124 3.12695 3.10923 -0.02577 -0.22961 1.88881 -2.37362 2.92505 -1.23971 0.78104 -3.12833 0.01172 0.00199 -3.14115 -0.25219 1.86593 -2.39327 2.88166 -1.28340 0.74059 -3.08061 0.03074 0.06767 -3.10417 0.75017 2.88927 -1.35553 -1.34712 0.79197 2.83037 2.88146 -1.26263 0.77576 0.77198 2.91037 -1.33483 -1.32908 0.80930 2.84729 2.89816 -1.24664 0.79135 -1.06853 3.08212 1.03639 3.08165 0.94912 -1.09661 1.03631 -1.09622 3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001481 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.428623e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 1.3686 1.4402 1.2129 1.2142 1.2114 1.4375 1.4018 1.4064 1.4972 1.532 1.5192 1.5165 1.5575 1.4893 1.0869 1.4683 1.0824 1.0932 1.0952 1.0949 1.0946 1.0951 1.0877 1.3399 1.0868 1.5054 1.5056 1.0887 1.0873 1.0927 1.097 1.0968 1.0907 1.0935 1.0976 1.3411 1.49 1.491 1.4901 1.4922 1.5406 1.0975 1.0946 1.5406 1.0975 1.0945 1.5382 1.093 1.0962 1.093 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 117.21 124.1322 125.9508 109.7113 117.2198 120.6221 114.3629 120.6299 113.0386 123.2543 115.1109 121.9214 110.5981 114.6145 124.0618 116.121 118.5874 115.2809 113.5481 111.869 110.074 110.7069 107.9744 108.1431 107.9433 110.0376 109.3963 113.1541 107.7363 107.9018 108.4566 124.7146 116.741 118.538 121.8985 110.1718 127.8891 121.7338 123.2136 115.0505 111.6444 111.132 104.2735 108.3851 110.3359 111.0636 112.1946 110.8439 110.4691 108.3528 108.2353 106.5381 113.1731 110.191 110.4835 108.2593 108.0868 106.3851 125.1847 108.5694 126.2424 125.0425 108.7689 126.1874 109.7528 108.7928 110.0784 110.7975 111.3062 106.0282 109.5344 109.1151 109.9352 110.7254 111.3647 106.0977 111.9033 109.5913 108.9526 110.2038 109.036 107.0206 111.8483 109.6055 108.9369 110.1923 109.1239 107.0029 124.8398 128.5414 106.6187 125.4146 128.2579 106.3032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3.894 -173.9605 71.8332 -49.3093 -169.0396 64.1951 -173.0791 -51.2698 -110.0502 12.6756 134.4848 5.3288 -174.5874 -179.6175 0.4663 -8.0433 173.6263 177.0147 -1.3157 -144.802 4.2218 -0.1287 148.8952 145.9257 -4.3742 5.8053 -144.4946 -32.6809 87.3655 -153.3735 36.8888 156.9353 -83.8037 -179.9478 -59.9013 59.3597 155.1609 -86.6628 34.3753 81.7923 -160.0315 -38.9933 -58.8098 59.3664 -179.5954 1.4991 141.0113 -137.8213 1.6909 -153.4639 27.4788 -80.47 100.4726 57.3746 -121.6828 -155.6441 26.664 135.5018 -42.19 -4.6741 177.6341 -178.1774 2.3593 0.8643 -178.599 2.858 124.1376 -118.0075 -177.6377 -56.3581 61.4968 13.2375 134.6062 -108.1212 -166.2586 -44.8899 72.3827 -1.2185 179.1659 178.1391 -1.4764 -13.1446 108.2349 -135.9853 167.6104 -71.0101 44.7697 -179.2374 0.6747 0.1117 -179.9763 -14.4581 106.8995 -137.133 165.0909 -73.5515 42.416 -176.5089 1.7582 3.8811 -177.8518 42.9716 165.5331 -77.6761 -77.196 45.3654 162.1562 165.0837 -72.3548 44.436 44.2395 166.7589 -76.4726 -76.1418 46.3775 163.146 166.0605 -71.4201 45.3484 -61.2219 176.594 59.3814 176.5661 54.382 -62.8306 59.3773 -62.8068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0573930001 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:1.2075,-1.8374,-1.082;1.2863,-1.2448,1.0699;-1.1637,-.6039,-2.6668;-1.6201,-2.1738,1.5764;-1.097,-1.6464,-.6143;4.0687,-.0384,.4706;3.1069,1.0061,.0252;2.9464,-.4436,-.4642;5.435,-.0246,-.1763;4.1162,-.5051,1.9048;2.1051,1.6286,.9222;1.7611,-1.1978,-.0375;1.0462,2.3227,.4953;-.008,-2.5365,-.8686;.0699,2.9251,1.4572;.7213,2.5101,-.9563;-2.5791,.1048,-.8325;-2.7023,-.3543,.4131;-3.3499,1.2352,-1.406;-3.6264,.1911,1.4369;-4.5343,1.5596,-.494;-4.1392,1.5585,.9821;-1.5522,-.7073,-1.5309;-1.767,-1.4929,.596;3.4672,1.6547,-.7689;3.232,-.6174,-1.495;5.3913,.2914,-1.2196;6.1012,.6624,.3496;5.8907,-1.0165,-.1479;4.4644,-1.5383,1.9585;4.8297,.108,2.4591;3.1658,-.4523,2.4267;2.2497,1.515,1.9916;.0663,-3.2455,-.0442;-.1791,-3.0883,-1.7901;.3142,2.6954,2.4942;.0313,4.0126,1.351;-.9437,2.5621,1.262;1.5972,2.4674,-1.603;.0327,1.7341,-1.3015;.2256,3.4668,-1.1302;-2.6892,2.103,-1.5077;-3.6886,.9949,-2.4166;-4.4575,-.5069,1.5812;-3.1235,.2639,2.4041;-4.9515,2.5295,-.7684;-5.3258,.8224,-.6575;-4.9904,1.853,1.5979;-3.3593,2.3079,1.1485; 0.000000 2.233400 0.000000 3.107332 4.513965 0.000000 3.895548 3.092980 4.547189 0.000000 2.359161 2.945792 2.302957 2.313228 0.000000 3.719315 3.091363 6.127047 6.176177 5.517833 0.000000 3.594337 3.077810 5.298785 5.904478 5.011712 1.488090 0.000000 2.312617 2.398233 4.665869 5.292509 4.221153 1.515730 1.538514 0.000000 4.688100 4.500416 7.076793 7.580573 6.744500 1.511736 2.553997 2.539954 0.000000 4.376848 3.041868 6.984766 5.983152 5.901354 1.509018 2.614495 2.642798 2.510149 0.000000 4.103133 2.991471 5.343212 5.363165 4.831107 2.615087 1.481815 2.631375 3.876596 3.092437 0.000000 1.344047 1.205845 3.977422 3.871633 2.949951 2.632009 2.583113 1.468300 3.859185 3.130384 3.004662 0.000000 4.451997 3.621435 4.842295 5.338209 4.645221 3.835449 2.490147 3.490560 5.022158 4.405466 1.336082 3.631624 0.000000 1.418321 2.664828 2.881615 2.950965 1.429232 4.965183 4.801188 3.643097 6.034469 5.369124 5.001992 2.369030 5.155869 0.000000 5.515690 4.360894 5.566254 5.372998 5.152787 5.074029 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10.802199 11.593836 11.458044 10.616295 10.766334 9.272184 8.399908 6.815941 6.621228 7.155626 6.421784 5.386290 6.446411 4.893951 6.328253 3.062625 2.422623 2.744873 3.822461 1.760034 0.000000 7.727162 7.126140 6.267020 5.291535 5.716601 9.380573 8.278875 8.514639 10.773809 9.544417 7.171172 7.639233 6.006339 7.122632 5.131484 5.819746 3.863316 3.410849 3.496215 2.167458 2.172803 1.092971 5.332621 4.777476 8.696877 9.058557 10.840291 11.275384 11.434314 10.257929 10.086448 8.669257 7.495716 7.393577 7.732530 5.726646 5.138968 4.137872 6.608227 4.857985 6.117183 3.894814 4.330481 2.434263 2.597705 2.477145 2.514119 0.000000 6.562986 5.975006 5.273644 4.864508 4.892198 7.881588 6.681008 7.053331 9.220903 8.180552 5.585583 6.363688 4.350150 6.239659 3.565654 4.116731 3.065600 2.846043 2.778228 2.161262 2.161559 1.096194 4.415391 4.170195 7.021833 7.583667 9.236177 9.691362 9.950433 8.972676 8.689695 7.395364 6.006743 6.638719 6.927858 4.332394 3.530749 2.664362 4.976519 3.214845 4.374352 2.760520 3.826372 3.063611 2.428113 2.515787 3.062201 1.759809 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:-1.2608,-2.0974,.4922;-1.513,-.7689,-1.3161;1.3949,-1.7722,2.1779;1.3019,-1.4492,-2.3887;1.0289,-1.8521,-.112;-4.1248,.2823,.0483;-3.0178,1.0845,.6586;-2.9185,-.4694,.6201;-5.4005,.1291,.8589;-4.373,.321,-1.4472;-2.104,1.9519,-.1355;-1.8692,-1.0863,-.201;-.8531,2.2722,.2225;-.1164,-2.7207,-.1212;-.0004,3.1889,-.6133;-.1909,1.7443,1.4674;2.7114,-.4323,.6208;2.6587,-.3145,-.7141;3.6499,.3066,1.5115;3.5138,.5955,-1.5271;4.7572,.9669,.6681;4.1949,1.6238,-.604;1.6696,-1.4075,1.0528;1.6041,-1.2322,-1.2359;-3.2036,1.4309,1.672;-3.0728,-.9661,1.5694;-5.1998,.1043,1.9333;-6.0752,.9687,.6604;-5.9226,-.7945,.5883;-4.8754,-.5972,-1.7679;-5.0324,1.1624,-1.6848;-3.4602,.4236,-2.0297;-2.499,2.3589,-1.0626;-.3272,-3.0002,-1.152;.0708,-3.5993,.4915;-.5393,3.5766,-1.4812;.3558,4.0398,-.0196;.8926,2.6621,-.971;-.7301,.9113,1.9201;.8262,1.4119,1.2418;-.0975,2.5386,2.219;3.0844,1.0618,2.0721;4.0712,-.3725,2.2596;4.2628,0,-2.0646;2.9096,1.0881,-2.2954;5.2863,1.7076,1.2732;5.49,.2034,.3823;4.9928,2.1343,-1.1492;3.4615,2.3873,-.3198; 0.4114019 0.1661156 0.1490859 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= 701 700 701 701 701 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= 1.45D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.69D-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= 699 697 697 699 699 MxSgAt= 49 MxSgA2= 49. 1 8.08648984e-01 1.17149404e+00 6.97188183e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 0.003911753 -0.002863472 -0.014340445 -0.005672460 -0.000558178 0.013517378 0.005760644 0.001064050 -0.015904530 0.002477321 -0.010198598 0.012308549 0.004116620 -0.005439651 -0.001418690 0.005325773 -0.000376126 0.003365517 -0.000114291 0.009411030 0.000639572 -0.002972848 -0.007089586 -0.007489084 0.003612943 0.000110877 -0.002484466 -0.000474173 -0.001008172 0.004438124 0.002564315 0.000765625 0.002051076 0.011116824 0.005579333 0.000158307 -0.000788458 0.000875571 0.000473479 -0.006181102 -0.012617258 -0.000091589 -0.002615886 0.000973079 0.002577647 -0.000899270 0.000842209 -0.003756070 -0.000074216 0.002802524 -0.004591395 -0.001547243 -0.000594759 0.005034084 0.000324332 0.000943518 -0.003274168 0.000195350 -0.000593060 0.003359450 -0.004149283 0.003061414 -0.001282910 -0.002139122 0.003548612 0.002905951 -0.006049959 0.004099333 0.005614718 -0.004662064 0.006805239 -0.001652160 -0.000359883 -0.000106091 -0.000159024 -0.001335808 -0.000662360 0.000434728 -0.000335297 0.000622447 -0.001616675 0.000965610 0.001402359 0.001518786 0.000610300 -0.002175205 0.000287105 0.000667943 -0.002073471 -0.000439049 0.001806736 0.001463084 0.000797516 -0.002294771 -0.000372925 -0.001066801 -0.000004563 -0.000760122 0.000304161 0.000913866 0.002164768 0.001886876 0.000399952 0.001352444 -0.001508385 0.000715435 -0.000679093 0.001750870 0.000037103 0.002456494 -0.000714375 -0.001685720 -0.000895525 -0.000755252 0.001509229 -0.000667192 -0.000638507 -0.001832023 -0.001886556 -0.000246423 -0.000957443 0.001939670 0.000174966 0.001246353 0.001044144 -0.000039526 0.000353789 -0.000730186 -0.001465347 -0.001199815 -0.001382327 0.000035366 0.001162161 -0.000647390 0.001052738 -0.000672474 0.001584602 -0.000504726 -0.000863387 -0.001660068 0.000038249 -0.001276949 0.000439878 0.000920470 0.001364155 0.000685068 -0.000206086 0.015904530 0.003790302 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1095.11474641461 -1095.11474883275 -0.000002418140 -1095.11474884743 -0.000000014690 -1095.11474885655 -0.000000009112 -1095.11474885775 -0.000000001206 -1095.11474885807 -0.000000000317 -1095.11474885808 -0.000000000015 -1095.11474885793 0.000000000152 -1095.11474886 8 1.090415622748e+03 -6.995530758832e+03 2.588593156027e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323621630 LenY= 11323128124 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) PT153433.600S Mon Oct 7 18:02:55 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 0.032682 -0.266736 -0.349418 -0.360017 0.142276 0.017626 0.443999 0.012446 -0.260145 -0.682469 -0.533609 -0.515627 0.693686 -0.040609 -0.682743 -0.989739 0.480792 0.769904 -0.463002 -0.677908 -0.520926 -0.244435 -0.208743 -0.100993 0.184024 0.187765 0.151437 0.162054 0.159376 0.159738 0.155555 0.156978 0.143101 0.215383 0.224183 0.149790 0.163227 0.157277 0.159727 0.182525 0.158220 0.193908 0.189545 0.198984 0.188952 0.165679 0.169587 0.164305 0.162385 -0.00000 -19.17249 -19.13661 -19.13556 -19.11583 -14.36940 -10.30787 -10.30709 -10.30699 -10.27217 -10.20378 -10.20288 -10.19618 -10.18681 -10.18662 -10.17896 -10.17861 -10.17518 -10.16794 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2.52745 2.53180 2.53564 2.54648 2.55032 2.55653 2.56133 2.56422 2.56962 2.57689 2.58158 2.58847 2.60258 2.61350 2.61947 2.63185 2.63798 2.64975 2.66085 2.66878 2.67376 2.68728 2.69561 2.70321 2.71852 2.72566 2.73886 2.74540 2.75784 2.76421 2.77628 2.78144 2.78486 2.78613 2.79863 2.81100 2.81656 2.82703 2.82895 2.83911 2.84850 2.85273 2.86310 2.87475 2.87744 2.88278 2.88890 2.90502 2.90873 2.91205 2.92691 2.93530 2.93787 2.94590 2.95309 2.95456 2.95982 2.97817 2.98077 2.98931 3.01543 3.02429 3.02947 3.03800 3.05734 3.06687 3.09492 3.10333 3.11833 3.13684 3.15206 3.17045 3.17976 3.19436 3.20742 3.20843 3.23678 3.24505 3.25864 3.27376 3.31215 3.33061 3.34664 3.36095 3.38217 3.39873 3.41723 3.45356 3.47936 3.48527 3.50534 3.54570 3.58620 3.60292 3.61774 3.63150 3.70303 3.71766 3.73532 3.74747 3.78019 3.78244 3.79943 3.81466 3.82458 3.83899 3.84851 3.84953 3.85656 3.86125 3.86306 3.88107 3.89353 3.90259 3.96017 3.98074 4.02676 4.07647 4.13621 4.14428 4.15474 4.16518 4.24397 4.27890 4.28148 4.31172 4.31261 4.34235 4.48801 4.56928 4.61593 4.93868 5.03764 5.08595 5.09651 5.10200 5.16734 5.24230 5.28670 5.34629 5.41693 5.65938 5.77551 5.83907 5.91609 23.68608 23.73326 23.82408 23.83868 23.84868 23.86422 23.88136 23.89048 23.89500 23.93768 23.95725 23.96196 23.96827 23.98011 24.00213 24.01203 24.01954 24.21392 24.27935 35.55600 49.93017 50.01046 50.04906 50.07709 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 0.017297 -0.248658 -0.353102 -0.350618 0.117895 0.043153 0.254088 0.159343 -0.282116 -0.682486 -0.425323 -0.633605 0.689337 -0.040171 -0.643893 -1.008628 0.637606 0.604377 -0.563566 -0.573525 -0.472507 -0.288033 -0.133651 -0.167093 0.190878 0.190065 0.153282 0.162148 0.161852 0.158236 0.157088 0.158856 0.144438 0.214279 0.226020 0.151854 0.162819 0.162155 0.167812 0.171996 0.175147 0.194046 0.190613 0.198440 0.187855 0.167093 0.170675 0.165251 0.160979 -0.00000 8.77352306e-01 1.19193734e+00 8.52394522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2300 3.0296 2.1666 4.3411 -115.5269 -139.4002 -162.0069 5.6072 -3.9055 1.6752 23.4511 -0.4222 -23.0289 5.6072 -3.9055 1.6752 30.5956 -44.8292 12.7380 7.4683 9.6781 5.5250 -12.2602 34.5768 -11.3799 2.5602 -6839.4633 -2169.4626 -1454.1679 46.8623 -22.2848 36.8017 21.3817 -16.3262 -2.9990 -1604.0778 -1417.8242 -637.3991 -4.5350 17.0522 41.8059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1095.1147489 3.645E-9 3.006E-6 17.253621,-1.1433071,-16.1103139,-4.8060094,-0.8737239,4.779994 C01 [X(C19H25N1O4)] -0.7211368 1.490491 -0.4188511 0.000003208 -0.000001629 -0.000003824 -0.000001023 -0.000000809 -0.000004427 0.000002997 0.000001965 -0.000003280 0.000002101 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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:1.2422,-1.804,-1.1126;1.3467,-1.2586,1.076;-1.1881,-.6618,-2.7826;-1.599,-2.0476,1.5622;-1.0879,-1.6074,-.666;4.1406,-.0017,.4411;3.1467,1.058,.0796;2.9746,-.3873,-.4748;5.4919,.0476,-.2514;4.2192,-.5359,1.8582;2.1883,1.6461,1.0562;1.8125,-1.1727,-.0405;1.0016,2.1788,.7345;.0091,-2.5111,-.881;.1013,2.7922,1.7735;.4619,2.2023,-.6708;-2.6117,.1174,-.9606;-2.7054,-.2682,.3205;-3.4093,1.2074,-1.5897;-3.6058,.3476,1.3356;-4.5746,1.6017,-.6623;-4.1314,1.6961,.8076;-1.5721,-.7142,-1.6319;-1.7586,-1.398,.5523;3.4614,1.7356,-.7099;3.2132,-.5116,-1.5233;5.4133,.436,-1.2703;6.1764,.6961,.3057;5.9383,-.951,-.3007;4.6406,-1.5462,1.8554;4.8842,.1012,2.4508;3.2517,-.5786,2.3534;2.4935,1.6496,2.0993;.089,-3.1662,-.0151;-.1464,-3.0843,-1.7917;.555,2.7875,2.7675;-.1471,3.8283,1.5121;-.8491,2.2473,1.8274;1.0113,1.552,-1.3525;-.588,1.8965,-.677;.4897,3.222,-1.0759;-2.7509,2.0657,-1.7747;-3.7729,.8883,-2.5717;-4.4367,-.3389,1.5426;-3.0712,.4713,2.2826;-4.9982,2.5543,-.9907;-5.3683,.8507,-.7489;-4.9625,2.0353,1.4312;-3.3373,2.4466,.8958; Gaussian 16 GINC-GASCONES APULGAR Optimization Tetramethrin_RS CONF5 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:1.2422,-1.804,-1.1126;1.3467,-1.2586,1.076;-1.1881,-.6618,-2.7826;-1.599,-2.0476,1.5622;-1.0879,-1.6074,-.666;4.1406,-.0017,.4411;3.1467,1.058,.0796;2.9746,-.3873,-.4748;5.4919,.0476,-.2514;4.2192,-.5359,1.8582;2.1883,1.6461,1.0562;1.8125,-1.1727,-.0405;1.0016,2.1788,.7345;.0091,-2.5111,-.881;.1013,2.7922,1.7735;.4619,2.2023,-.6708;-2.6117,.1174,-.9606;-2.7054,-.2682,.3205;-3.4093,1.2074,-1.5897;-3.6058,.3476,1.3356;-4.5746,1.6017,-.6623;-4.1314,1.6961,.8076;-1.5721,-.7142,-1.6319;-1.7586,-1.398,.5523;3.4614,1.7356,-.7099;3.2132,-.5116,-1.5233;5.4133,.436,-1.2703;6.1764,.6961,.3057;5.9383,-.951,-.3007;4.6406,-1.5462,1.8554;4.8842,.1012,2.4508;3.2517,-.5786,2.3534;2.4935,1.6496,2.0993;.089,-3.1662,-.0151;-.1464,-3.0843,-1.7917;.555,2.7875,2.7675;-.1471,3.8283,1.5121;-.8491,2.2473,1.8274;1.0113,1.552,-1.3525;-.588,1.8965,-.6771;.4897,3.222,-1.0759;-2.7509,2.0657,-1.7747;-3.7729,.8883,-2.5717;-4.4367,-.3389,1.5426;-3.0712,.4713,2.2826;-4.9982,2.5543,-.9907;-5.3683,.8507,-.7489;-4.9625,2.0353,1.4312;-3.3373,2.4465,.8958; Optimization Tetramethrin_RS CONF5 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 1.3686 1.4402 1.2129 1.2142 1.2114 1.4375 1.4018 1.4064 1.4972 1.532 1.5192 1.5165 1.5575 1.4893 1.0869 1.4683 1.0824 1.0932 1.0952 1.0949 1.0946 1.0951 1.0877 1.3399 1.0868 1.5054 1.5056 1.0887 1.0873 1.0927 1.097 1.0968 1.0907 1.0935 1.0976 1.3411 1.49 1.491 1.4901 1.4922 1.5406 1.0975 1.0946 1.5406 1.0975 1.0945 1.5382 1.093 1.0962 1.093 1.0962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 117.21 124.1322 125.9508 109.7113 117.2198 120.6221 114.3629 120.6299 113.0386 123.2543 115.1109 121.9214 110.5981 114.6145 124.0618 116.121 118.5874 115.2809 113.5481 111.869 110.074 110.7069 107.9744 108.1431 107.9433 110.0376 109.3963 113.1541 107.7363 107.9018 108.4566 124.7146 116.741 118.538 121.8985 110.1718 127.8891 121.7338 123.2136 115.0505 111.6444 111.132 104.2735 108.3851 110.3359 111.0636 112.1946 110.8439 110.4691 108.3528 108.2353 106.5381 113.1731 110.191 110.4835 108.2593 108.0868 106.3851 125.1847 108.5694 126.2424 125.0425 108.7689 126.1874 109.7528 108.7928 110.0784 110.7975 111.3062 106.0282 109.5344 109.1151 109.9352 110.7254 111.3647 106.0977 111.9033 109.5913 108.9526 110.2038 109.036 107.0206 111.8483 109.6055 108.9369 110.1923 109.1239 107.0029 124.8398 128.5414 106.6187 125.4146 128.2579 106.3032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3.894 -173.9605 71.8332 -49.3093 -169.0396 64.1951 -173.0791 -51.2698 -110.0502 12.6756 134.4848 5.3288 -174.5874 -179.6175 0.4663 -8.0433 173.6263 177.0147 -1.3157 -144.802 4.2218 -0.1287 148.8952 145.9257 -4.3742 5.8053 -144.4946 -32.6809 87.3655 -153.3735 36.8888 156.9353 -83.8037 -179.9478 -59.9013 59.3597 155.1609 -86.6628 34.3753 81.7923 -160.0315 -38.9933 -58.8098 59.3664 -179.5954 1.4991 141.0113 -137.8213 1.6909 -153.4639 27.4788 -80.47 100.4726 57.3746 -121.6828 -155.6441 26.664 135.5018 -42.19 -4.6741 177.6341 -178.1774 2.3593 0.8643 -178.599 2.858 124.1376 -118.0075 -177.6377 -56.3581 61.4968 13.2375 134.6062 -108.1212 -166.2586 -44.8899 72.3827 -1.2185 179.1659 178.1391 -1.4764 -13.1446 108.2349 -135.9853 167.6104 -71.0101 44.7697 -179.2374 0.6747 0.1117 -179.9763 -14.4581 106.8995 -137.133 165.0909 -73.5515 42.416 -176.5089 1.7582 3.8811 -177.8518 42.9716 165.5331 -77.6761 -77.196 45.3654 162.1562 165.0837 -72.3548 44.436 44.2395 166.7589 -76.4726 -76.1418 46.3775 163.146 166.0605 -71.4201 45.3484 -61.2219 176.594 59.3814 176.5661 54.382 -62.8306 59.3773 -62.8068 179.9806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00130 0.00175 0.00237 0.00250 0.00272 0.00377 0.00426 0.00475 0.00697 0.00804 0.00867 0.01320 0.01431 0.01518 0.01839 0.01957 0.01991 0.02224 0.02330 0.02351 0.02555 0.02645 0.02900 0.03380 0.03641 0.03837 0.03879 0.04005 0.04058 0.04360 0.04435 0.04454 0.04513 0.04563 0.04668 0.04898 0.05294 0.05479 0.05551 0.05593 0.05706 0.05761 0.05887 0.06039 0.06108 0.06537 0.06969 0.07176 0.07597 0.07951 0.08478 0.08585 0.08919 0.09826 0.09953 0.10277 0.10850 0.11893 0.12073 0.12109 0.12376 0.12455 0.13722 0.13931 0.14115 0.14189 0.14277 0.14415 0.14606 0.14683 0.14866 0.15531 0.15704 0.15808 0.16799 0.17549 0.18200 0.18801 0.19021 0.20475 0.20591 0.20745 0.20876 0.21262 0.21922 0.22311 0.22873 0.23600 0.24529 0.24810 0.25166 0.25240 0.25639 0.26407 0.27121 0.29590 0.29854 0.30124 0.30324 0.31560 0.31628 0.31808 0.32052 0.32128 0.32254 0.32285 0.32346 0.32493 0.32575 0.32626 0.32765 0.32870 0.33097 0.33186 0.33432 0.33435 0.33509 0.33550 0.33639 0.33681 0.33932 0.33984 0.34016 0.34204 0.34558 0.34673 0.34937 0.35188 0.35506 0.35661 0.35850 0.37985 0.39563 0.42229 0.50136 0.60477 0.71292 0.80109 0.82032 0.83022 Angle between quadratic step and forces= 75.77 degrees. 1 2 0.00045648 0.00000011 0.00000008 0.00000001 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 2.58632 2.72163 2.29198 2.29450 2.28919 2.71640 2.64903 2.65777 2.82934 2.89511 2.87091 2.86570 2.94334 2.81429 2.05404 2.77474 2.04550 2.06590 2.06970 2.06907 2.06858 2.06953 2.05538 2.53212 2.05382 2.84481 2.84517 2.05732 2.05478 2.06483 2.07306 2.07273 2.06111 2.06640 2.07410 2.53433 2.81575 2.81749 2.81590 2.81983 2.91133 2.07392 2.06854 2.91124 2.07395 2.06834 2.90669 2.06549 2.07148 2.06542 2.07151 2.04570 2.16652 2.19826 1.91482 2.04587 2.10525 1.99601 2.10539 1.97290 2.15119 2.00906 2.12793 1.93030 2.00040 2.16529 2.02669 2.06974 2.01203 1.98179 1.95248 1.92115 1.93220 1.88451 1.88745 1.88397 1.92052 1.90933 1.97491 1.88035 1.88324 1.89293 2.17668 2.03751 2.06888 2.12753 1.92286 2.23209 2.12466 2.15048 2.00801 1.94856 1.93962 1.81992 1.89168 1.92572 1.93843 1.95816 1.93459 1.92805 1.89111 1.88906 1.85944 1.97524 1.92320 1.92830 1.88948 1.88647 1.85677 2.18489 1.89489 2.20334 2.18240 1.89837 2.20239 1.91555 1.89879 1.92123 1.93378 1.94266 1.85054 1.91174 1.90442 1.91873 1.93252 1.94368 1.85175 1.95308 1.91273 1.90158 1.92342 1.90304 1.86786 1.95212 1.91298 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0.04117 0.01512 -3.11715 0.04981 2.16655 -2.05968 -3.10040 -0.98366 1.07330 0.23144 2.34979 -1.88662 -2.90139 -0.78305 1.26373 -0.02123 3.12693 3.10929 -0.02574 -0.22967 1.88875 -2.37369 2.92493 -1.23982 0.78092 -3.12840 0.01165 0.00197 -3.14117 -0.25213 1.86601 -2.39320 2.88176 -1.28328 0.74069 -3.08060 0.03077 0.06765 -3.10417 0.75021 2.88931 -1.35548 -1.34709 0.79200 2.83040 2.88150 -1.26259 0.77580 0.77191 2.91030 -1.33490 -1.32917 0.80923 2.84721 2.89809 -1.24670 0.79128 -1.06851 3.08213 1.03641 3.08167 0.94913 -1.09660 1.03634 -1.09620 3.14126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.002409 0.000456 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.520064e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 702 A 678 A 678 1064 702 89 89 2221.4647498009 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 -0.0587857588 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.257973 0.000000 3.162286 4.655160 0.000000 3.909830 3.088097 4.578953 0.000000 2.380701 3.013963 2.320359 2.328115 0.000000 3.750029 3.128636 6.262858 6.195594 5.580452 0.000000 3.638623 3.098287 5.471818 5.862146 5.058915 1.497224 0.000000 2.327030 2.411312 4.767565 5.274906 4.246147 1.532028 1.557546 0.000000 4.714777 4.544248 7.178587 7.613111 6.797383 1.519219 2.574984 2.564250 0.000000 4.392703 3.063476 7.126831 6.018618 5.973697 1.516461 2.618087 2.648419 2.531975 0.000000 4.183506 3.024210 5.609180 5.314450 4.927990 2.627729 1.489257 2.663986 3.895964 3.086889 0.000000 1.368620 1.212862 4.096820 3.869498 2.998830 2.650087 2.602035 1.468330 3.882118 3.130896 3.047880 0.000000 4.396831 3.471478 5.023346 5.030971 4.545653 3.833248 2.507227 3.455410 5.067189 4.357166 1.339943 3.534214 0.000000 1.440222 2.680992 2.910213 2.961423 1.437458 5.011377 4.848272 3.670134 6.083046 5.397111 5.077745 2.397907 5.058608 0.000000 5.545838 4.294958 5.860958 5.134191 5.169372 5.088904 3.892382 4.839416 6.378969 5.295322 2.486696 4.683970 1.505411 5.931239 0.000000 4.105418 3.976445 3.922408 5.224507 4.112889 4.430252 3.013412 3.613610 5.488122 5.292552 2.504478 3.689469 1.505600 4.739732 2.540174 0.000000 4.308982 4.659422 2.439909 3.475280 2.320238 6.897260 5.926688 5.630052 8.134802 7.418424 5.426266 4.699426 4.492079 3.712627 4.689409 3.725264 0.000000 4.471713 4.239297 3.476480 2.435705 2.320121 6.852231 6.005297 5.736674 8.223240 7.098305 5.306039 4.621724 4.461036 3.720568 4.399426 4.137306 1.341110 0.000000 5.561734 5.983920 3.138543 4.879294 3.763685 7.911206 6.766817 6.673864 9.075607 8.551081 6.206969 5.944124 5.079551 5.100496 5.113442 4.101230 1.490031 2.514291 0.000000 5.841804 5.212979 4.880932 3.133034 3.764091 7.805699 6.904952 6.864406 9.239935 7.892033 5.944419 5.793427 4.994282 5.113993 4.462157 4.900154 2.512749 1.490111 3.055395 0.000000 6.755510 6.801855 4.592072 5.207745 4.738712 8.929880 7.775845 7.809080 10.193978 9.394282 6.977952 6.991382 5.777372 6.162238 5.405038 5.072125 2.478968 2.820671 1.540607 2.550088 0.000000 6.694280 6.229933 5.206888 4.582333 4.727284 8.452372 7.342166 7.515354 9.820699 8.707329 6.324801 6.654294 5.156183 6.139625 4.477785 4.851804 2.815734 2.475668 2.550954 1.540560 1.538153 0.000000 3.062258 4.018500 1.214198 3.461369 1.401806 6.118765 5.323212 4.702974 7.237725 6.763924 5.190089 3.768034 4.537952 2.508513 5.166410 3.683282 1.490953 2.301094 2.658933 3.750937 3.913925 4.279095 0.000000 3.455714 3.152288 3.462514 1.211389 1.406434 6.063208 5.506123 4.947756 7.436732 6.179183 5.009836 3.627045 4.521629 2.533411 4.744300 4.403239 2.304989 1.492189 3.755162 2.659460 4.289897 3.907464 2.296311 0.000000 4.197074 4.077546 5.626885 6.714387 5.645716 2.191891 1.086949 2.190575 2.679967 3.511288 2.178944 3.409528 2.886764 5.475560 4.309739 3.035894 6.289985 6.565528 6.946918 7.487074 8.037243 7.743074 5.673389 6.217803 0.000000 2.392450 3.286073 4.580438 5.919256 4.520599 2.231361 2.244456 1.082430 2.668777 3.528051 3.515642 2.144203 4.150550 3.831059 5.609626 3.957518 5.885729 6.203944 6.842312 7.443858 8.115254 8.015636 4.790807 5.460151 2.402697 0.000000 4.737111 4.991373 6.860835 7.960154 6.841543 2.177261 2.710502 2.693996 1.093228 3.486878 4.156597 4.131065 5.149705 6.167835 6.559980 5.291104 8.037263 8.302984 8.862001 9.388448 10.074026 9.849190 7.088641 7.623768 2.410962 2.408778 0.000000 5.710320 5.266850 8.100459 8.340476 7.682490 2.156335 3.059621 3.469017 1.095236 2.785499 4.167797 4.759762 5.400053 7.051903 6.592016 5.989822 8.897670 8.933987 9.784648 9.842450 10.832378 10.368340 8.110573 8.210375 3.079450 3.685633 1.770218 0.000000 4.841448 4.803368 7.551751 7.841167 7.066257 2.164062 3.460337 3.021805 1.094907 2.790830 4.759019 4.139873 5.936140 6.158381 7.237680 6.330182 8.641677 8.692831 9.679736 9.770047 10.824379 10.470612 7.631060 7.756919 3.676932 3.018872 1.771843 1.771225 0.000000 4.519277 3.396956 7.501087 6.266520 6.259121 2.153009 3.488138 3.090041 2.775524 1.094645 4.104028 3.425135 5.326692 5.465224 6.279602 6.155833 7.955634 7.612643 9.178847 8.476995 10.058175 9.410494 7.172830 6.532171 4.329099 3.810917 3.781037 3.128621 2.585966 0.000000 5.439779 4.031443 8.052517 6.887569 6.949810 2.145244 3.091374 3.527621 2.770207 1.095148 3.405742 4.155040 4.726075 6.456844 5.529532 5.806489 8.235626 7.891530 9.291437 8.566466 10.070284 9.301833 7.682168 7.069540 3.832099 4.354392 3.773375 2.573912 3.128746 1.768613 0.000000 4.189645 2.392318 6.789555 5.129672 5.385929 2.186265 2.803547 2.848262 3.492235 1.087658 2.786221 2.855750 3.909854 4.970954 4.650149 4.966161 6.771033 6.302121 7.944037 6.994275 8.666007 7.878730 6.258592 5.386923 3.844922 3.877515 4.339747 3.791021 3.794857 1.764426 1.771032 0.000000 4.879467 3.289336 6.536777 5.541311 5.575079 2.861728 2.203561 3.317615 4.133156 2.795152 1.086835 3.606655 2.090005 5.689044 2.670944 3.479390 6.145985 5.819802 6.974725 6.283274 7.588523 6.749763 6.003132 5.455360 2.972520 4.279261 4.620881 4.205993 4.938639 3.857843 2.869943 2.367395 0.000000 2.095239 2.532096 3.944859 2.566861 2.058809 5.161144 5.215620 4.032460 6.290858 5.242701 5.358461 2.635396 5.473911 1.088687 6.221125 5.421242 4.355416 4.039819 5.817754 5.274783 6.700845 6.490806 3.374208 2.619634 5.990270 4.368338 6.549769 7.216397 6.261209 5.180697 6.304799 4.723204 5.783112 0.000000 2.007179 3.713054 2.817000 3.799215 2.082059 5.732918 5.612982 4.330032 6.631068 6.234945 5.994855 3.249381 5.949794 1.087345 6.877934 5.438270 4.125431 4.352085 5.395025 5.790165 6.545490 6.744537 2.770453 3.307221 6.117029 4.240061 6.601119 7.659516 6.617968 6.211442 7.311174 5.916792 6.672262 1.794009 0.000000 6.050572 4.456353 6.763127 5.428751 5.814118 5.103729 4.114880 5.142609 6.402618 5.029723 2.626604 5.014957 2.168616 6.456355 1.092658 3.488968 5.572846 5.094671 6.099017 5.031533 6.283514 5.195696 6.011750 5.270526 4.652501 6.030011 6.740625 6.483386 7.236700 6.025355 5.104699 4.332958 2.344946 6.588432 7.467080 0.000000 6.367214 5.319577 6.299883 6.052824 5.930929 5.848083 4.535962 5.609249 7.014379 6.183078 3.228608 5.591108 2.155218 6.777777 1.097017 2.789171 5.095000 4.974485 5.208823 4.910075 5.411824 4.573538 5.705171 5.552626 4.726294 6.272131 7.082863 7.159090 7.947287 7.205878 6.331324 5.628547 3.473310 7.163168 7.661525 1.775441 0.000000 5.425009 4.204507 5.461726 4.368014 4.597133 5.645963 4.520538 5.182891 7.026247 5.782272 3.190936 4.719140 2.150392 5.542068 1.096843 2.821656 3.926427 3.470548 4.394682 3.383869 4.527144 3.481049 4.610900 3.967561 5.027948 5.944872 7.217629 7.353866 7.799143 6.672927 6.153410 5.007922 3.406411 5.794984 6.482199 1.773984 1.758275 0.000000 3.372429 3.729560 3.432704 5.316651 3.854854 3.927284 2.618169 2.895775 4.852914 4.995851 2.682549 3.128438 2.179184 4.211311 3.484010 1.090691 3.916349 4.463829 4.440359 5.476724 5.628595 5.579830 3.447818 4.472494 2.539619 3.022552 4.541965 5.491824 5.625471 5.749844 5.618596 4.826286 3.757840 4.990044 4.798782 4.325432 3.837892 3.749247 0.000000 4.151227 4.095211 3.367234 4.646773 3.539397 5.216585 3.901678 4.236556 6.368972 5.954217 3.282455 3.948092 2.144538 4.452475 2.698633 1.093492 2.709427 3.188125 3.044279 3.944250 3.997510 3.847107 2.948863 3.706092 4.052713 4.578646 6.204837 6.939973 7.130322 6.752974 6.553653 5.482075 4.155014 5.150460 5.123059 3.737011 2.952697 2.542389 1.769942 0.000000 5.082125 5.043891 4.562002 6.252312 5.097077 5.101234 3.616254 4.422972 5.981469 6.053081 3.148717 4.704800 2.151286 5.756477 2.907668 1.097568 4.389831 4.933533 4.418688 5.554350 5.333230 5.218313 4.478140 5.389823 3.342804 4.642977 5.660473 6.373942 6.906612 6.968323 6.441084 5.816664 4.070519 6.488063 6.378598 3.868407 2.733253 3.342404 1.771317 1.754282 0.000000 5.599812 5.997336 3.301136 5.420490 4.181700 7.528373 6.263776 6.363022 8.621810 8.279369 5.708358 5.858284 4.515535 5.418804 4.610020 3.399830 2.116183 3.136687 1.097473 3.654691 2.186000 2.951391 3.022939 4.289155 6.311511 6.502017 8.340490 9.268208 9.315271 8.992026 8.944686 7.750168 6.533273 6.207602 5.771186 5.664032 4.548491 4.077387 3.820496 2.431371 3.510924 0.000000 5.876139 6.642709 3.021339 5.516779 4.131505 8.514259 7.412073 7.180047 9.587810 9.248001 7.019371 6.469293 5.949137 5.358924 6.124931 4.824224 2.130323 3.292623 1.094625 3.948019 2.190246 3.492880 2.880125 4.363920 7.517944 7.201738 9.288941 10.358792 10.141367 9.813861 10.039385 8.703679 7.852679 6.155453 5.435231 7.130534 6.202133 5.454152 4.981521 3.840538 5.084614 1.751013 0.000000 6.437908 5.874649 5.418903 3.312493 4.207289 8.654273 7.848504 7.681144 10.096720 8.663837 6.933061 6.500338 6.047036 5.509723 5.518221 5.945799 3.131279 2.120370 3.641175 1.097486 2.940532 2.185056 4.292344 3.045373 8.470955 8.243226 10.273019 10.734917 10.555207 9.162511 9.375332 7.734763 7.231235 5.558980 6.087836 6.015998 5.980524 4.431786 6.452743 4.973557 6.618602 4.430425 4.344392 0.000000 5.942204 4.895540 5.521399 3.005181 4.116871 7.458171 6.622621 6.700181 8.940161 7.371817 5.526897 5.652469 4.679711 5.328295 3.963689 4.919492 3.294673 2.128513 3.956167 1.094517 3.494382 2.190855 4.356132 2.865441 7.295772 7.412475 9.198408 9.459194 9.479814 7.982708 7.965732 6.409869 5.690972 5.338336 6.147920 4.330089 4.518116 2.880864 5.572159 4.117895 5.614803 4.371105 4.922416 1.751735 0.000000 7.612626 7.685537 5.298152 6.264972 5.719733 9.596894 8.350024 8.513777 10.810677 10.130414 7.527296 7.821717 6.254195 7.123406 5.805373 5.480712 3.410993 3.865532 2.167349 3.495702 1.093013 2.172981 4.778340 5.338184 8.503744 8.781250 10.628439 11.401945 11.505169 10.854468 10.748118 9.437129 8.154202 7.717229 7.481664 6.709447 5.605334 5.025067 6.103236 4.470008 5.529010 2.429741 2.603077 3.886347 4.332099 0.000000 7.132981 7.271315 4.888516 5.286773 4.936727 9.620955 8.557751 8.438778 10.901213 10.031968 7.809876 7.494082 6.673890 6.343192 6.328460 5.985335 2.860388 3.080064 2.161497 2.775766 1.096181 2.160418 4.200050 4.447474 8.874073 8.723474 10.802199 11.593836 11.458044 10.616295 10.766334 9.272184 8.399908 6.815941 6.621228 7.155626 6.421784 5.386290 6.446411 4.893951 6.328253 3.062625 2.422623 2.744873 3.822461 1.760034 0.000000 7.727162 7.126140 6.267020 5.291535 5.716601 9.380573 8.278875 8.514639 10.773809 9.544417 7.171172 7.639233 6.006339 7.122632 5.131484 5.819746 3.863316 3.410849 3.496215 2.167458 2.172803 1.092971 5.332621 4.777476 8.696877 9.058557 10.840291 11.275384 11.434314 10.257929 10.086448 8.669257 7.495716 7.393577 7.732530 5.726646 5.138968 4.137872 6.608227 4.857985 6.117183 3.894814 4.330481 2.434263 2.597705 2.477145 2.514119 0.000000 6.562986 5.975006 5.273644 4.864508 4.892198 7.881588 6.681008 7.053331 9.220903 8.180552 5.585583 6.363688 4.350150 6.239659 3.565654 4.116731 3.065600 2.846043 2.778228 2.161262 2.161559 1.096194 4.415391 4.170195 7.021833 7.583667 9.236177 9.691362 9.950433 8.972676 8.689695 7.395364 6.006743 6.638719 6.927858 4.332394 3.530749 2.664362 4.976519 3.214845 4.374352 2.760520 3.826372 3.063611 2.428113 2.515787 3.062201 1.759809 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:-1.2608,-2.0974,.4922;-1.513,-.7689,-1.3161;1.3949,-1.7722,2.1779;1.3019,-1.4492,-2.3887;1.0289,-1.8521,-.112;-4.1248,.2823,.0483;-3.0178,1.0845,.6586;-2.9185,-.4694,.6201;-5.4005,.1291,.8589;-4.373,.321,-1.4472;-2.104,1.9519,-.1355;-1.8692,-1.0863,-.201;-.8531,2.2722,.2225;-.1164,-2.7207,-.1212;-.0004,3.1889,-.6133;-.1909,1.7443,1.4674;2.7114,-.4323,.6208;2.6587,-.3145,-.7141;3.6499,.3066,1.5115;3.5138,.5955,-1.5271;4.7572,.9669,.6681;4.1949,1.6238,-.604;1.6696,-1.4075,1.0528;1.6041,-1.2322,-1.2359;-3.2036,1.4309,1.672;-3.0728,-.9661,1.5694;-5.1998,.1043,1.9333;-6.0752,.9687,.6604;-5.9226,-.7945,.5883;-4.8754,-.5972,-1.7679;-5.0324,1.1624,-1.6848;-3.4602,.4236,-2.0297;-2.499,2.3589,-1.0626;-.3272,-3.0002,-1.152;.0708,-3.5993,.4915;-.5393,3.5766,-1.4812;.3558,4.0398,-.0196;.8926,2.6621,-.971;-.7301,.9113,1.9201;.8262,1.4119,1.2418;-.0975,2.5386,2.219;3.0844,1.0618,2.0721;4.0712,-.3725,2.2596;4.2628,0,-2.0646;2.9096,1.0881,-2.2954;5.2863,1.7076,1.2732;5.49,.2034,.3823;4.9928,2.1343,-1.1492;3.4615,2.3873,-.3198; 0.4114019 0.1661156 0.1490859 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= 1.45D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.69D-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= 697 697 697 697 697 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.11474885816 -1095.11474886 1 1.090415622261e+03 -6.995530754926e+03 2.588593152608e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323621630 LenY= 11323128124 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. 15184 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 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= 2.66D+02 8.52D+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= 7.52D+01 2.12D+00. 147 vectors produced by pass 2 Test12= 5.23D-14 1.00D-09 XBig12= 7.26D-01 1.64D-01. 147 vectors produced by pass 3 Test12= 5.23D-14 1.00D-09 XBig12= 2.69D-03 9.01D-03. 147 vectors produced by pass 4 Test12= 5.23D-14 1.00D-09 XBig12= 7.54D-06 2.97D-04. 118 vectors produced by pass 5 Test12= 5.23D-14 1.00D-09 XBig12= 1.48D-08 8.74D-06. 35 vectors produced by pass 6 Test12= 5.23D-14 1.00D-09 XBig12= 1.95D-11 2.80D-07. 3 vectors produced by pass 7 Test12= 5.23D-14 1.00D-09 XBig12= 2.53D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 891 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.460 26.865 290.438 6.825 -8.603 339.148 337.783 20.979 308.405 6.247 -11.776 403.616 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67511.400S Mon Oct 7 20:26:02 2024 -19.17249 -19.13661 -19.13556 -19.11583 -14.36940 -10.30787 -10.30709 -10.30699 -10.27217 -10.20378 -10.20288 -10.19618 -10.18681 -10.18662 -10.17896 -10.17861 -10.17518 -10.16794 -10.16771 -10.15793 -10.15731 -10.15621 -10.15524 -10.15300 -1.11612 -1.08785 -1.07287 -1.02929 -0.97269 -0.88256 -0.86520 -0.80628 -0.79607 -0.76195 -0.74693 -0.72729 -0.69667 -0.68799 -0.68671 -0.67286 -0.66034 -0.63120 -0.61593 -0.58669 -0.55926 -0.55637 -0.53891 -0.52518 -0.51744 -0.50045 -0.49950 -0.48741 -0.47822 -0.46907 -0.46246 -0.45940 -0.45073 -0.44751 -0.44028 -0.43879 -0.43428 -0.42953 -0.42471 -0.41734 -0.41176 -0.41061 -0.40459 -0.39987 -0.38712 -0.38474 -0.38032 -0.37981 -0.37288 -0.36612 -0.36200 -0.35016 -0.33955 -0.33861 -0.33186 -0.33061 -0.32857 -0.30879 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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 0.017297 -0.248658 -0.353102 -0.350617 0.117895 0.043152 0.254088 0.159343 -0.282116 -0.682486 -0.425323 -0.633605 0.689337 -0.040171 -0.643893 -1.008628 0.637606 0.604377 -0.563566 -0.573525 -0.472507 -0.288033 -0.133651 -0.167093 0.190878 0.190065 0.153282 0.162148 0.161852 0.158236 0.157088 0.158856 0.144438 0.214279 0.226020 0.151854 0.162819 0.162155 0.167812 0.171996 0.175147 0.194046 0.190613 0.198440 0.187855 0.167093 0.170675 0.165251 0.160979 -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 0.017297 -0.248658 -0.353102 -0.350617 0.117895 0.043152 0.444967 0.349408 0.195166 -0.208305 -0.280884 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0086 28.4340 39.5023 46.3341 67.7485 75.6505 91.8990 115.6527 122.0098 124.9851 140.2677 151.8315 158.0667 170.7999 190.0862 195.4409 223.7964 229.3147 248.8420 264.4035 272.6005 280.6523 289.6149 306.8811 339.9559 342.3797 364.2001 384.9480 386.5821 419.4321 443.3299 461.9009 465.6058 469.7531 507.8658 541.8248 552.5448 580.0261 622.8091 663.1554 670.6935 721.3848 747.4789 756.1156 771.3219 801.4113 827.7692 833.9989 838.8937 846.8405 853.0159 862.3403 880.2752 913.9789 922.9117 944.4814 955.4769 955.9888 971.4083 977.2193 987.7625 1004.3945 1009.6533 1019.5976 1059.1839 1068.5407 1079.4456 1085.9654 1087.7091 1096.7748 1099.5646 1137.9776 1145.1440 1149.2844 1172.9765 1176.3896 1200.2697 1209.0749 1222.1229 1238.2379 1248.0405 1254.6511 1290.0800 1329.6608 1352.7218 1355.3801 1360.7027 1362.8326 1377.3464 1382.4447 1395.9814 1407.4400 1409.8853 1412.2904 1412.4793 1421.5544 1434.5791 1444.9218 1452.6742 1456.0203 1461.2384 1473.0350 1476.2139 1476.9735 1481.3591 1481.9687 1482.7217 1486.5145 1490.2685 1496.5666 1503.1301 1709.2121 1709.7932 1712.9578 1739.4088 1803.1246 3000.6308 3011.6479 3012.4254 3012.9388 3013.8975 3018.1450 3023.2546 3024.4051 3043.8409 3058.3071 3059.4382 3071.6856 3073.9738 3074.4711 3074.7573 3075.6194 3088.4972 3091.6144 3109.5104 3113.8786 3118.8420 3135.3101 3144.7304 3171.8498 3176.6287 4.1608 3.9505 5.1294 4.4853 3.1643 4.8256 3.2623 2.3989 3.9496 3.6772 3.0044 3.8169 1.5209 2.9733 1.4306 1.5234 1.7622 3.5923 3.7758 2.4661 1.4981 2.8449 1.9459 3.6835 2.7335 5.4037 3.2976 4.0294 2.8871 2.5616 3.0764 2.4185 3.1653 3.4511 2.8212 4.7428 2.9793 3.5719 6.5468 5.9066 3.8538 3.8475 5.3281 4.2767 4.2065 3.9774 2.8545 3.1067 2.3650 1.9664 3.1367 2.1844 3.1276 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Gaussian 16 7-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_RS CONF5 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 2221.4647498009 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 -0.0587857588 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.257973 0.000000 3.162286 4.655160 0.000000 3.909830 3.088097 4.578953 0.000000 2.380701 3.013963 2.320359 2.328115 0.000000 3.750029 3.128636 6.262858 6.195594 5.580452 0.000000 3.638623 3.098287 5.471818 5.862146 5.058915 1.497224 0.000000 2.327030 2.411312 4.767565 5.274906 4.246147 1.532028 1.557546 0.000000 4.714777 4.544248 7.178587 7.613111 6.797383 1.519219 2.574984 2.564250 0.000000 4.392703 3.063476 7.126831 6.018618 5.973697 1.516461 2.618087 2.648419 2.531975 0.000000 4.183506 3.024210 5.609180 5.314450 4.927990 2.627729 1.489257 2.663986 3.895964 3.086889 0.000000 1.368620 1.212862 4.096820 3.869498 2.998830 2.650087 2.602035 1.468330 3.882118 3.130896 3.047880 0.000000 4.396831 3.471478 5.023346 5.030971 4.545653 3.833248 2.507227 3.455410 5.067189 4.357166 1.339943 3.534214 0.000000 1.440222 2.680992 2.910213 2.961423 1.437458 5.011377 4.848272 3.670134 6.083046 5.397111 5.077745 2.397907 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6.638719 6.927858 4.332394 3.530749 2.664362 4.976519 3.214845 4.374352 2.760520 3.826372 3.063611 2.428113 2.515787 3.062201 1.759809 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:-1.2608,-2.0974,.4922;-1.513,-.7689,-1.3161;1.3949,-1.7722,2.1779;1.3019,-1.4492,-2.3887;1.0289,-1.8521,-.112;-4.1248,.2823,.0483;-3.0178,1.0845,.6586;-2.9185,-.4694,.6201;-5.4005,.1291,.8589;-4.373,.321,-1.4472;-2.104,1.9519,-.1355;-1.8692,-1.0863,-.201;-.8531,2.2722,.2225;-.1164,-2.7207,-.1212;-.0004,3.1889,-.6133;-.1909,1.7443,1.4674;2.7114,-.4323,.6208;2.6587,-.3145,-.7141;3.6499,.3066,1.5115;3.5138,.5955,-1.5271;4.7572,.9669,.6681;4.1949,1.6238,-.604;1.6696,-1.4075,1.0528;1.6041,-1.2322,-1.2359;-3.2036,1.4309,1.672;-3.0728,-.9661,1.5694;-5.1998,.1043,1.9333;-6.0752,.9687,.6604;-5.9226,-.7945,.5883;-4.8754,-.5972,-1.7679;-5.0324,1.1624,-1.6848;-3.4602,.4236,-2.0297;-2.499,2.3589,-1.0626;-.3272,-3.0002,-1.152;.0708,-3.5993,.4915;-.5393,3.5766,-1.4812;.3558,4.0398,-.0196;.8926,2.6621,-.971;-.7301,.9113,1.9201;.8262,1.4119,1.2418;-.0975,2.5386,2.219;3.0844,1.0618,2.0721;4.0712,-.3725,2.2596;4.2628,0,-2.0646;2.9096,1.0881,-2.2954;5.2863,1.7076,1.2732;5.49,.2034,.3823;4.9928,2.1343,-1.1492;3.4615,2.3873,-.3198; 0.4114019 0.1661156 0.1490859 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= 1.45D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.69D-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= 699 697 697 699 699 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.11474885795 -1095.11474885817 -0.000000000222 -1095.11474885820 -0.000000000025 -1095.11474886 3 1.090415622764e+03 -6.995530756870e+03 2.588593154047e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323621630 LenY= 11323128124 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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0.05854 0.06441 0.06458 0.06723 0.06918 0.07033 0.07405 0.07729 0.08388 0.08831 0.09218 0.09452 0.09623 0.10206 0.10401 0.10619 0.10902 0.11351 0.11523 0.11692 0.11864 0.12855 0.12929 0.13458 0.13645 0.13919 0.14053 0.14123 0.14565 0.14705 0.14747 0.14981 0.15261 0.16256 0.16436 0.16515 0.16772 0.16916 0.17355 0.17510 0.17738 0.18064 0.18303 0.18604 0.18837 0.18945 0.19448 0.19647 0.19783 0.20041 0.20236 0.20537 0.20653 0.20878 0.21110 0.21297 0.21674 0.21799 0.22107 0.22294 0.22308 0.22866 0.22997 0.23336 0.23604 0.23950 0.24090 0.24153 0.24264 0.24595 0.24861 0.25160 0.25446 0.25516 0.25862 0.26305 0.26503 0.26807 0.27079 0.27280 0.27499 0.27999 0.28144 0.28488 0.28880 0.29056 0.29296 0.29407 0.29547 0.29996 0.30276 0.30462 0.30810 0.31402 0.31771 0.31948 0.32059 0.32581 0.33191 0.33452 0.33620 0.34095 0.34535 0.34773 0.35035 0.35426 0.36227 0.36425 0.36630 0.37150 0.37496 0.37900 0.38501 0.38810 0.39408 0.39740 0.39898 0.40093 0.40928 0.41434 0.41736 0.42198 0.42469 0.42929 0.43530 0.44257 0.44428 0.45169 0.45593 0.46171 0.46733 0.47334 0.48146 0.48356 0.48996 0.49348 0.49985 0.50310 0.52310 0.52697 0.52927 0.54525 0.54733 0.55488 0.56288 0.56666 0.56884 0.57757 0.58154 0.58360 0.58637 0.59875 0.60586 0.60972 0.61372 0.62078 0.62362 0.63310 0.63428 0.64168 0.64842 0.65106 0.65342 0.65651 0.66042 0.66644 0.66658 0.67134 0.67752 0.68202 0.68553 0.68927 0.69649 0.69891 0.70529 0.70761 0.70986 0.71320 0.71679 0.71859 0.72134 0.72524 0.73130 0.73538 0.74014 0.74564 0.74968 0.75251 0.75733 0.76521 0.76875 0.77095 0.77576 0.77738 0.78078 0.78478 0.78563 0.79419 0.80189 0.80433 0.81255 0.81567 0.82151 0.83728 0.84414 0.84796 0.86172 0.86623 0.87388 0.87830 0.90272 0.90712 0.91252 0.91916 0.93501 0.94605 0.95041 0.95898 0.96561 0.97512 0.97784 0.99442 1.00062 1.01368 1.02531 1.02890 1.04013 1.04598 1.05760 1.07523 1.08108 1.08687 1.09191 1.09915 1.10059 1.11539 1.12806 1.12937 1.14666 1.15431 1.16073 1.16624 1.18077 1.19534 1.20604 1.21217 1.21660 1.22510 1.23482 1.24276 1.25172 1.26267 1.26431 1.27534 1.28507 1.29159 1.30195 1.30842 1.31732 1.32238 1.33722 1.34467 1.36854 1.37519 1.38165 1.39051 1.40140 1.40767 1.41233 1.41741 1.42158 1.42876 1.44764 1.44872 1.45739 1.46202 1.47353 1.47957 1.48600 1.49837 1.50292 1.50829 1.52096 1.52288 1.52857 1.53044 1.54069 1.55634 1.56622 1.57265 1.57888 1.58071 1.58531 1.59455 1.59838 1.60362 1.60932 1.61918 1.62412 1.63269 1.63547 1.64023 1.64624 1.65159 1.66476 1.66601 1.66966 1.67229 1.67500 1.67770 1.68571 1.69397 1.69900 1.70366 1.71278 1.72413 1.72833 1.73338 1.73597 1.74257 1.74381 1.75374 1.76730 1.76821 1.77914 1.78071 1.78808 1.79296 1.79876 1.81059 1.81112 1.81801 1.82360 1.83077 1.83996 1.85293 1.86690 1.87234 1.88411 1.88499 1.90107 1.90687 1.91059 1.91678 1.92856 1.93282 1.94413 1.94903 1.95561 1.96673 1.97457 1.99037 1.99147 2.00788 2.01207 2.01697 2.03329 2.04462 2.05553 2.06355 2.07477 2.07796 2.08038 2.10054 2.11415 2.12208 2.12508 2.13980 2.15413 2.17539 2.18128 2.19240 2.20390 2.20519 2.21341 2.21741 2.22882 2.23423 2.25376 2.25848 2.26048 2.28535 2.29439 2.30825 2.31755 2.34409 2.35038 2.36352 2.36981 2.38898 2.40823 2.41710 2.43557 2.44755 2.45852 2.45978 2.47565 2.48611 2.49796 2.51141 2.51939 2.52086 2.52745 2.53180 2.53564 2.54648 2.55032 2.55653 2.56133 2.56422 2.56962 2.57689 2.58158 2.58847 2.60258 2.61350 2.61947 2.63185 2.63798 2.64975 2.66085 2.66878 2.67376 2.68728 2.69561 2.70321 2.71852 2.72566 2.73886 2.74540 2.75784 2.76421 2.77628 2.78144 2.78486 2.78613 2.79863 2.81100 2.81656 2.82703 2.82895 2.83911 2.84850 2.85273 2.86310 2.87475 2.87744 2.88278 2.88890 2.90502 2.90873 2.91205 2.92691 2.93530 2.93787 2.94590 2.95309 2.95456 2.95982 2.97817 2.98077 2.98931 3.01543 3.02429 3.02947 3.03800 3.05734 3.06687 3.09492 3.10333 3.11833 3.13684 3.15206 3.17045 3.17976 3.19435 3.20742 3.20843 3.23678 3.24505 3.25864 3.27376 3.31215 3.33061 3.34664 3.36095 3.38217 3.39873 3.41723 3.45356 3.47936 3.48527 3.50534 3.54570 3.58620 3.60292 3.61774 3.63150 3.70303 3.71766 3.73532 3.74747 3.78019 3.78244 3.79943 3.81466 3.82458 3.83899 3.84851 3.84953 3.85656 3.86125 3.86306 3.88107 3.89353 3.90259 3.96017 3.98074 4.02676 4.07647 4.13621 4.14428 4.15474 4.16518 4.24397 4.27890 4.28148 4.31172 4.31261 4.34235 4.48801 4.56928 4.61593 4.93868 5.03764 5.08595 5.09651 5.10200 5.16734 5.24230 5.28670 5.34629 5.41693 5.65938 5.77551 5.83907 5.91609 23.68608 23.73326 23.82408 23.83868 23.84868 23.86422 23.88136 23.89048 23.89500 23.93768 23.95725 23.96196 23.96827 23.98011 24.00213 24.01203 24.01954 24.21392 24.27935 35.55600 49.93017 50.01046 50.04906 50.07709 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 0.017297 -0.248658 -0.353102 -0.350617 0.117895 0.043152 0.254088 0.159343 -0.282116 -0.682486 -0.425323 -0.633605 0.689337 -0.040171 -0.643893 -1.008628 0.637606 0.604377 -0.563566 -0.573525 -0.472507 -0.288033 -0.133651 -0.167093 0.190878 0.190065 0.153282 0.162148 0.161852 0.158236 0.157088 0.158856 0.144438 0.214279 0.226020 0.151854 0.162819 0.162155 0.167812 0.171996 0.175147 0.194046 0.190613 0.198440 0.187855 0.167093 0.170675 0.165251 0.160979 -0.00000 2.2300 3.0296 2.1666 4.3411 -115.5269 -139.4002 -162.0069 5.6072 -3.9055 1.6752 23.4511 -0.4222 -23.0289 5.6072 -3.9055 1.6752 30.5956 -44.8292 12.7380 7.4683 9.6781 5.5250 -12.2603 34.5768 -11.3799 2.5602 -6839.4631 -2169.4625 -1454.1678 46.8623 -22.2848 36.8017 21.3817 -16.3262 -2.9990 -1604.0778 -1417.8242 -637.3991 -4.5350 17.0522 41.8059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2024-10-07T00:00:00.000 0 Wavefunction Tetramethrin_RS CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1147489 RMSD=5.126e-10 Dipole=-0.7211368,1.4904908,-0.4188509 Quadrupole=17.2536212,-1.1433084,-16.1103128,-4.8060075,-0.8737235,4.7799927 PG=C01 [X(C19H25N1O4)] 0 1.2422316811 -1.8039892662 -1.1126066851 0 1.3467397161 -1.2586003685 1.0760160197 0 -1.1881350025 -0.6618162237 -2.782580747 0 -1.5989960303 -2.0476296452 1.562246149 0 -1.0879303963 -1.6074256238 -0.666015494 0 4.1405895956 -0.0017385931 0.4411412586 0 3.146678712 1.0580410568 0.0796348487 0 2.9746331735 -0.3872635662 -0.4748426029 0 5.4918549424 0.0475574091 -0.2514469839 0 4.2191639341 -0.5359490233 1.8582157965 0 2.1883172648 1.6460859091 1.0561768667 0 1.8125473386 -1.1727077489 -0.0405321989 0 1.0016192655 2.1787597539 0.7345358924 0 0.0091062263 -2.5110820596 -0.8809574376 0 0.1013331845 2.7922229638 1.7734820611 0 0.4618698701 2.2022924036 -0.6707930205 0 -2.6116760419 0.1173687164 -0.9606157677 0 -2.7053960191 -0.2681608152 0.3204613035 0 -3.4092880526 1.2074216834 -1.5897360227 0 -3.6058193613 0.3476139094 1.3355923294 0 -4.5745689987 1.6017380299 -0.6623176483 0 -4.1313994046 1.6960578017 0.807586691 0 -1.5720526522 -0.714222229 -1.631869332 0 -1.7586182802 -1.3979735305 0.5523292828 0 3.4614187699 1.7355672885 -0.7098928526 0 3.2132354341 -0.5115919344 -1.5233012207 0 5.4132941904 0.4360085476 -1.270309561 0 6.1763927265 0.6960695769 0.3056724912 0 5.9382813986 -0.9509884056 -0.3007442329 0 4.6405514248 -1.5462321416 1.8553636216 0 4.8841781742 0.1012347839 2.450754669 0 3.2517288383 -0.5786131422 2.3534430496 0 2.4934505892 1.6496107284 2.0992930962 0 0.089016161 -3.1662236975 -0.0151377124 0 -0.1463974511 -3.0843188275 -1.7917469592 0 0.5550441619 2.7875404659 2.7674774174 0 -0.1470984926 3.8282664059 1.5120584199 0 -0.8490693503 2.2473473152 1.8274363452 0 1.0113244747 1.5519598796 -1.3525360309 0 -0.5879654719 1.8964639239 -0.6770495234 0 0.4897277071 3.2219819732 -1.0759025384 0 -2.7508563951 2.0657385348 -1.7746890625 0 -3.7729094908 0.8883249387 -2.5716529051 0 -4.4366797848 -0.3388943073 1.5426003445 0 -3.0711773298 0.4712743463 2.2826048528 0 -4.9981592362 2.554306169 -0.990741574 0 -5.3683425661 0.8507172508 -0.7489402603 0 -4.9624597677 2.0352947811 1.4311585508 0 -3.3372841279 2.4465500828 0.8958078392 Gaussian 16 7-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:1.2422,-1.804,-1.1126;1.3467,-1.2586,1.076;-1.1881,-.6618,-2.7826;-1.599,-2.0476,1.5622;-1.0879,-1.6074,-.666;4.1406,-.0017,.4411;3.1467,1.058,.0796;2.9746,-.3873,-.4748;5.4919,.0476,-.2514;4.2192,-.5359,1.8582;2.1883,1.6461,1.0562;1.8125,-1.1727,-.0405;1.0016,2.1788,.7345;.0091,-2.5111,-.881;.1013,2.7922,1.7735;.4619,2.2023,-.6708;-2.6117,.1174,-.9606;-2.7054,-.2682,.3205;-3.4093,1.2074,-1.5897;-3.6058,.3476,1.3356;-4.5746,1.6017,-.6623;-4.1314,1.6961,.8076;-1.5721,-.7142,-1.6319;-1.7586,-1.398,.5523;3.4614,1.7356,-.7099;3.2132,-.5116,-1.5233;5.4133,.436,-1.2703;6.1764,.6961,.3057;5.9383,-.951,-.3007;4.6406,-1.5462,1.8554;4.8842,.1012,2.4508;3.2517,-.5786,2.3534;2.4935,1.6496,2.0993;.089,-3.1662,-.0151;-.1464,-3.0843,-1.7917;.555,2.7875,2.7675;-.1471,3.8283,1.5121;-.8491,2.2473,1.8274;1.0113,1.552,-1.3525;-.588,1.8965,-.6771;.4897,3.222,-1.0759;-2.7509,2.0657,-1.7747;-3.7729,.8883,-2.5717;-4.4367,-.3389,1.5426;-3.0712,.4713,2.2826;-4.9982,2.5543,-.9907;-5.3683,.8507,-.7489;-4.9625,2.0353,1.4312;-3.3373,2.4465,.8958; 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_RS CONF5 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 2221.4647498009 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 -0.0587857588 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.257973 0.000000 3.162286 4.655160 0.000000 3.909830 3.088097 4.578953 0.000000 2.380701 3.013963 2.320359 2.328115 0.000000 3.750029 3.128636 6.262858 6.195594 5.580452 0.000000 3.638623 3.098287 5.471818 5.862146 5.058915 1.497224 0.000000 2.327030 2.411312 4.767565 5.274906 4.246147 1.532028 1.557546 0.000000 4.714777 4.544248 7.178587 7.613111 6.797383 1.519219 2.574984 2.564250 0.000000 4.392703 3.063476 7.126831 6.018618 5.973697 1.516461 2.618087 2.648419 2.531975 0.000000 4.183506 3.024210 5.609180 5.314450 4.927990 2.627729 1.489257 2.663986 3.895964 3.086889 0.000000 1.368620 1.212862 4.096820 3.869498 2.998830 2.650087 2.602035 1.468330 3.882118 3.130896 3.047880 0.000000 4.396831 3.471478 5.023346 5.030971 4.545653 3.833248 2.507227 3.455410 5.067189 4.357166 1.339943 3.534214 0.000000 1.440222 2.680992 2.910213 2.961423 1.437458 5.011377 4.848272 3.670134 6.083046 5.397111 5.077745 2.397907 5.058608 0.000000 5.545838 4.294958 5.860958 5.134191 5.169372 5.088904 3.892382 4.839416 6.378969 5.295322 2.486696 4.683970 1.505411 5.931239 0.000000 4.105418 3.976445 3.922408 5.224507 4.112889 4.430252 3.013412 3.613610 5.488122 5.292552 2.504478 3.689469 1.505600 4.739732 2.540174 0.000000 4.308982 4.659422 2.439909 3.475280 2.320238 6.897260 5.926688 5.630052 8.134802 7.418424 5.426266 4.699426 4.492079 3.712627 4.689409 3.725264 0.000000 4.471713 4.239297 3.476480 2.435705 2.320121 6.852231 6.005297 5.736674 8.223240 7.098305 5.306039 4.621724 4.461036 3.720568 4.399426 4.137306 1.341110 0.000000 5.561734 5.983920 3.138543 4.879294 3.763685 7.911206 6.766817 6.673864 9.075607 8.551081 6.206969 5.944124 5.079551 5.100496 5.113442 4.101230 1.490031 2.514291 0.000000 5.841804 5.212979 4.880932 3.133034 3.764091 7.805699 6.904952 6.864406 9.239935 7.892033 5.944419 5.793427 4.994282 5.113993 4.462157 4.900154 2.512749 1.490111 3.055395 0.000000 6.755510 6.801855 4.592072 5.207745 4.738712 8.929880 7.775845 7.809080 10.193978 9.394282 6.977952 6.991382 5.777372 6.162238 5.405038 5.072125 2.478968 2.820671 1.540607 2.550088 0.000000 6.694280 6.229933 5.206888 4.582333 4.727284 8.452372 7.342166 7.515354 9.820699 8.707329 6.324801 6.654294 5.156183 6.139625 4.477785 4.851804 2.815734 2.475668 2.550954 1.540560 1.538153 0.000000 3.062258 4.018500 1.214198 3.461369 1.401806 6.118765 5.323212 4.702974 7.237725 6.763924 5.190089 3.768034 4.537952 2.508513 5.166410 3.683282 1.490953 2.301094 2.658933 3.750937 3.913925 4.279095 0.000000 3.455714 3.152288 3.462514 1.211389 1.406434 6.063208 5.506123 4.947756 7.436732 6.179183 5.009836 3.627045 4.521629 2.533411 4.744300 4.403239 2.304989 1.492189 3.755162 2.659460 4.289897 3.907464 2.296311 0.000000 4.197074 4.077546 5.626885 6.714387 5.645716 2.191891 1.086949 2.190575 2.679967 3.511288 2.178944 3.409528 2.886764 5.475560 4.309739 3.035894 6.289985 6.565528 6.946918 7.487074 8.037243 7.743074 5.673389 6.217803 0.000000 2.392450 3.286073 4.580438 5.919256 4.520599 2.231361 2.244456 1.082430 2.668777 3.528051 3.515642 2.144203 4.150550 3.831059 5.609626 3.957518 5.885729 6.203944 6.842312 7.443858 8.115254 8.015636 4.790807 5.460151 2.402697 0.000000 4.737111 4.991373 6.860835 7.960154 6.841543 2.177261 2.710502 2.693996 1.093228 3.486878 4.156597 4.131065 5.149705 6.167835 6.559980 5.291104 8.037263 8.302984 8.862001 9.388448 10.074026 9.849190 7.088641 7.623768 2.410962 2.408778 0.000000 5.710320 5.266850 8.100459 8.340476 7.682490 2.156335 3.059621 3.469017 1.095236 2.785499 4.167797 4.759762 5.400053 7.051903 6.592016 5.989822 8.897670 8.933987 9.784648 9.842450 10.832378 10.368340 8.110573 8.210375 3.079450 3.685633 1.770218 0.000000 4.841448 4.803368 7.551751 7.841167 7.066257 2.164062 3.460337 3.021805 1.094907 2.790830 4.759019 4.139873 5.936140 6.158381 7.237680 6.330182 8.641677 8.692831 9.679736 9.770047 10.824379 10.470612 7.631060 7.756919 3.676932 3.018872 1.771843 1.771225 0.000000 4.519277 3.396956 7.501087 6.266520 6.259121 2.153009 3.488138 3.090041 2.775524 1.094645 4.104028 3.425135 5.326692 5.465224 6.279602 6.155833 7.955634 7.612643 9.178847 8.476995 10.058175 9.410494 7.172830 6.532171 4.329099 3.810917 3.781037 3.128621 2.585966 0.000000 5.439779 4.031443 8.052517 6.887569 6.949810 2.145244 3.091374 3.527621 2.770207 1.095148 3.405742 4.155040 4.726075 6.456844 5.529532 5.806489 8.235626 7.891530 9.291437 8.566466 10.070284 9.301833 7.682168 7.069540 3.832099 4.354392 3.773375 2.573912 3.128746 1.768613 0.000000 4.189645 2.392318 6.789555 5.129672 5.385929 2.186265 2.803547 2.848262 3.492235 1.087658 2.786221 2.855750 3.909854 4.970954 4.650149 4.966161 6.771033 6.302121 7.944037 6.994275 8.666007 7.878730 6.258592 5.386923 3.844922 3.877515 4.339747 3.791021 3.794857 1.764426 1.771032 0.000000 4.879467 3.289336 6.536777 5.541311 5.575079 2.861728 2.203561 3.317615 4.133156 2.795152 1.086835 3.606655 2.090005 5.689044 2.670944 3.479390 6.145985 5.819802 6.974725 6.283274 7.588523 6.749763 6.003132 5.455360 2.972520 4.279261 4.620881 4.205993 4.938639 3.857843 2.869943 2.367395 0.000000 2.095239 2.532096 3.944859 2.566861 2.058809 5.161144 5.215620 4.032460 6.290858 5.242701 5.358461 2.635396 5.473911 1.088687 6.221125 5.421242 4.355416 4.039819 5.817754 5.274783 6.700845 6.490806 3.374208 2.619634 5.990270 4.368338 6.549769 7.216397 6.261209 5.180697 6.304799 4.723204 5.783112 0.000000 2.007179 3.713054 2.817000 3.799215 2.082059 5.732918 5.612982 4.330032 6.631068 6.234945 5.994855 3.249381 5.949794 1.087345 6.877934 5.438270 4.125431 4.352085 5.395025 5.790165 6.545490 6.744537 2.770453 3.307221 6.117029 4.240061 6.601119 7.659516 6.617968 6.211442 7.311174 5.916792 6.672262 1.794009 0.000000 6.050572 4.456353 6.763127 5.428751 5.814118 5.103729 4.114880 5.142609 6.402618 5.029723 2.626604 5.014957 2.168616 6.456355 1.092658 3.488968 5.572846 5.094671 6.099017 5.031533 6.283514 5.195696 6.011750 5.270526 4.652501 6.030011 6.740625 6.483386 7.236700 6.025355 5.104699 4.332958 2.344946 6.588432 7.467080 0.000000 6.367214 5.319577 6.299883 6.052824 5.930929 5.848083 4.535962 5.609249 7.014379 6.183078 3.228608 5.591108 2.155218 6.777777 1.097017 2.789171 5.095000 4.974485 5.208823 4.910075 5.411824 4.573538 5.705171 5.552626 4.726294 6.272131 7.082863 7.159090 7.947287 7.205878 6.331324 5.628547 3.473310 7.163168 7.661525 1.775441 0.000000 5.425009 4.204507 5.461726 4.368014 4.597133 5.645963 4.520538 5.182891 7.026247 5.782272 3.190936 4.719140 2.150392 5.542068 1.096843 2.821656 3.926427 3.470548 4.394682 3.383869 4.527144 3.481049 4.610900 3.967561 5.027948 5.944872 7.217629 7.353866 7.799143 6.672927 6.153410 5.007922 3.406411 5.794984 6.482199 1.773984 1.758275 0.000000 3.372429 3.729560 3.432704 5.316651 3.854854 3.927284 2.618169 2.895775 4.852914 4.995851 2.682549 3.128438 2.179184 4.211311 3.484010 1.090691 3.916349 4.463829 4.440359 5.476724 5.628595 5.579830 3.447818 4.472494 2.539619 3.022552 4.541965 5.491824 5.625471 5.749844 5.618596 4.826286 3.757840 4.990044 4.798782 4.325432 3.837892 3.749247 0.000000 4.151227 4.095211 3.367234 4.646773 3.539397 5.216585 3.901678 4.236556 6.368972 5.954217 3.282455 3.948092 2.144538 4.452475 2.698633 1.093492 2.709427 3.188125 3.044279 3.944250 3.997510 3.847107 2.948863 3.706092 4.052713 4.578646 6.204837 6.939973 7.130322 6.752974 6.553653 5.482075 4.155014 5.150460 5.123059 3.737011 2.952697 2.542389 1.769942 0.000000 5.082125 5.043891 4.562002 6.252312 5.097077 5.101234 3.616254 4.422972 5.981469 6.053081 3.148717 4.704800 2.151286 5.756477 2.907668 1.097568 4.389831 4.933533 4.418688 5.554350 5.333230 5.218313 4.478140 5.389823 3.342804 4.642977 5.660473 6.373942 6.906612 6.968323 6.441084 5.816664 4.070519 6.488063 6.378598 3.868407 2.733253 3.342404 1.771317 1.754282 0.000000 5.599812 5.997336 3.301136 5.420490 4.181700 7.528373 6.263776 6.363022 8.621810 8.279369 5.708358 5.858284 4.515535 5.418804 4.610020 3.399830 2.116183 3.136687 1.097473 3.654691 2.186000 2.951391 3.022939 4.289155 6.311511 6.502017 8.340490 9.268208 9.315271 8.992026 8.944686 7.750168 6.533273 6.207602 5.771186 5.664032 4.548491 4.077387 3.820496 2.431371 3.510924 0.000000 5.876139 6.642709 3.021339 5.516779 4.131505 8.514259 7.412073 7.180047 9.587810 9.248001 7.019371 6.469293 5.949137 5.358924 6.124931 4.824224 2.130323 3.292623 1.094625 3.948019 2.190246 3.492880 2.880125 4.363920 7.517944 7.201738 9.288941 10.358792 10.141367 9.813861 10.039385 8.703679 7.852679 6.155453 5.435231 7.130534 6.202133 5.454152 4.981521 3.840538 5.084614 1.751013 0.000000 6.437908 5.874649 5.418903 3.312493 4.207289 8.654273 7.848504 7.681144 10.096720 8.663837 6.933061 6.500338 6.047036 5.509723 5.518221 5.945799 3.131279 2.120370 3.641175 1.097486 2.940532 2.185056 4.292344 3.045373 8.470955 8.243226 10.273019 10.734917 10.555207 9.162511 9.375332 7.734763 7.231235 5.558980 6.087836 6.015998 5.980524 4.431786 6.452743 4.973557 6.618602 4.430425 4.344392 0.000000 5.942204 4.895540 5.521399 3.005181 4.116871 7.458171 6.622621 6.700181 8.940161 7.371817 5.526897 5.652469 4.679711 5.328295 3.963689 4.919492 3.294673 2.128513 3.956167 1.094517 3.494382 2.190855 4.356132 2.865441 7.295772 7.412475 9.198408 9.459194 9.479814 7.982708 7.965732 6.409869 5.690972 5.338336 6.147920 4.330089 4.518116 2.880864 5.572159 4.117895 5.614803 4.371105 4.922416 1.751735 0.000000 7.612626 7.685537 5.298152 6.264972 5.719733 9.596894 8.350024 8.513777 10.810677 10.130414 7.527296 7.821717 6.254195 7.123406 5.805373 5.480712 3.410993 3.865532 2.167349 3.495702 1.093013 2.172981 4.778340 5.338184 8.503744 8.781250 10.628439 11.401945 11.505169 10.854468 10.748118 9.437129 8.154202 7.717229 7.481664 6.709447 5.605334 5.025067 6.103236 4.470008 5.529010 2.429741 2.603077 3.886347 4.332099 0.000000 7.132981 7.271315 4.888516 5.286773 4.936727 9.620955 8.557751 8.438778 10.901213 10.031968 7.809876 7.494082 6.673890 6.343192 6.328460 5.985335 2.860388 3.080064 2.161497 2.775766 1.096181 2.160418 4.200050 4.447474 8.874073 8.723474 10.802199 11.593836 11.458044 10.616295 10.766334 9.272184 8.399908 6.815941 6.621228 7.155626 6.421784 5.386290 6.446411 4.893951 6.328253 3.062625 2.422623 2.744873 3.822461 1.760034 0.000000 7.727162 7.126140 6.267020 5.291535 5.716601 9.380573 8.278875 8.514639 10.773809 9.544417 7.171172 7.639233 6.006339 7.122632 5.131484 5.819746 3.863316 3.410849 3.496215 2.167458 2.172803 1.092971 5.332621 4.777476 8.696877 9.058557 10.840291 11.275384 11.434314 10.257929 10.086448 8.669257 7.495716 7.393577 7.732530 5.726646 5.138968 4.137872 6.608227 4.857985 6.117183 3.894814 4.330481 2.434263 2.597705 2.477145 2.514119 0.000000 6.562986 5.975006 5.273644 4.864508 4.892198 7.881588 6.681008 7.053331 9.220903 8.180552 5.585583 6.363688 4.350150 6.239659 3.565654 4.116731 3.065600 2.846043 2.778228 2.161262 2.161559 1.096194 4.415391 4.170195 7.021833 7.583667 9.236177 9.691362 9.950433 8.972676 8.689695 7.395364 6.006743 6.638719 6.927858 4.332394 3.530749 2.664362 4.976519 3.214845 4.374352 2.760520 3.826372 3.063611 2.428113 2.515787 3.062201 1.759809 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:-1.2608,-2.0974,.4922;-1.513,-.7689,-1.3161;1.3949,-1.7722,2.1779;1.3019,-1.4492,-2.3887;1.0289,-1.8521,-.112;-4.1248,.2823,.0483;-3.0178,1.0845,.6586;-2.9185,-.4694,.6201;-5.4005,.1291,.8589;-4.373,.321,-1.4472;-2.104,1.9519,-.1355;-1.8692,-1.0863,-.201;-.8531,2.2722,.2225;-.1164,-2.7207,-.1212;-.0004,3.1889,-.6133;-.1909,1.7443,1.4674;2.7114,-.4323,.6208;2.6587,-.3145,-.7141;3.6499,.3066,1.5115;3.5138,.5955,-1.5271;4.7572,.9669,.6681;4.1949,1.6238,-.604;1.6696,-1.4075,1.0528;1.6041,-1.2322,-1.2359;-3.2036,1.4309,1.672;-3.0728,-.9661,1.5694;-5.1998,.1043,1.9333;-6.0752,.9687,.6604;-5.9226,-.7945,.5883;-4.8754,-.5972,-1.7679;-5.0324,1.1624,-1.6848;-3.4602,.4236,-2.0297;-2.499,2.3589,-1.0626;-.3272,-3.0002,-1.152;.0708,-3.5993,.4915;-.5393,3.5766,-1.4812;.3558,4.0398,-.0196;.8926,2.6621,-.971;-.7301,.9113,1.9201;.8262,1.4119,1.2418;-.0975,2.5386,2.219;3.0844,1.0618,2.0721;4.0712,-.3725,2.2596;4.2628,0,-2.0646;2.9096,1.0881,-2.2954;5.2863,1.7076,1.2732;5.49,.2034,.3823;4.9928,2.1343,-1.1492;3.4615,2.3873,-.3198; 0.4114019 0.1661156 0.1490859 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= 1.45D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.69D-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= 699 697 697 699 699 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.11474885795 -1095.11474885816 -0.000000000205 -1095.11474885809 0.000000000070 -1095.11474886 3 1.090415622764e+03 -6.995530756870e+03 2.588593154048e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323621630 LenY= 11323128124 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 3.0925 400.91 0.0024 0.000 89 90 0.70556 -1095.00110026 2 Singlet-A 3.7637 329.43 0.0020 0.000 85 90 -0.12233 86 90 0.55516 87 90 0.29600 88 90 -0.28087 3 Singlet-A 3.7978 326.46 0.0143 0.000 86 90 0.22720 87 90 0.17456 88 90 0.63216 4 Singlet-A 4.3190 287.07 0.0001 0.000 77 90 0.10816 83 90 0.58942 84 90 -0.15301 85 90 0.30880 5 Singlet-A 4.4984 275.62 0.0044 0.000 83 90 -0.25117 85 90 0.37884 86 90 -0.19388 87 90 0.49005 6 Singlet-A 4.6625 265.92 0.0009 0.000 83 90 -0.20006 85 90 0.48181 86 90 0.30881 87 90 -0.35861 7 Singlet-A 4.9021 252.92 0.0041 0.000 82 90 0.10268 83 90 0.11712 84 90 0.68044 8 Singlet-A 5.0210 246.93 0.1026 0.000 89 91 0.68453 9 Singlet-A 5.4015 229.54 0.2787 0.000 80 90 -0.15196 81 90 -0.14356 82 90 0.63862 10 Singlet-A 5.5073 225.13 0.0382 0.000 77 90 -0.18810 79 90 0.18907 80 90 0.42676 81 90 0.44738 82 90 0.18850 PT21355.400S Mon Oct 7 21:13:22 2024 -19.17249 -19.13661 -19.13556 -19.11583 -14.36940 -10.30787 -10.30709 -10.30699 -10.27217 -10.20378 -10.20288 -10.19618 -10.18681 -10.18662 -10.17896 -10.17861 -10.17518 -10.16794 -10.16771 -10.15793 -10.15731 -10.15621 -10.15524 -10.15300 -1.11612 -1.08785 -1.07287 -1.02929 -0.97269 -0.88256 -0.86520 -0.80628 -0.79607 -0.76195 -0.74693 -0.72729 -0.69667 -0.68799 -0.68671 -0.67286 -0.66034 -0.63120 -0.61593 -0.58669 -0.55926 -0.55637 -0.53891 -0.52518 -0.51744 -0.50045 -0.49950 -0.48741 -0.47822 -0.46907 -0.46246 -0.45940 -0.45073 -0.44751 -0.44028 -0.43879 -0.43428 -0.42953 -0.42471 -0.41734 -0.41176 -0.41061 -0.40459 -0.39987 -0.38712 -0.38474 -0.38032 -0.37981 -0.37288 -0.36612 -0.36200 -0.35016 -0.33955 -0.33861 -0.33186 -0.33061 -0.32857 -0.30879 -0.30482 -0.29719 -0.28829 -0.28495 -0.28309 -0.26850 -0.23218 -0.09666 -0.01957 0.00011 0.00928 0.01482 0.01811 0.01874 0.02284 0.02677 0.03100 0.03300 0.04102 0.04281 0.04591 0.04828 0.04976 0.05544 0.05854 0.06441 0.06458 0.06723 0.06918 0.07033 0.07405 0.07729 0.08388 0.08831 0.09218 0.09452 0.09623 0.10206 0.10401 0.10619 0.10902 0.11351 0.11523 0.11692 0.11864 0.12855 0.12929 0.13458 0.13645 0.13919 0.14053 0.14123 0.14565 0.14705 0.14747 0.14981 0.15261 0.16256 0.16436 0.16515 0.16772 0.16916 0.17355 0.17510 0.17738 0.18064 0.18303 0.18604 0.18837 0.18945 0.19448 0.19647 0.19783 0.20041 0.20236 0.20537 0.20653 0.20878 0.21110 0.21297 0.21674 0.21799 0.22107 0.22294 0.22308 0.22866 0.22997 0.23336 0.23604 0.23950 0.24090 0.24153 0.24264 0.24595 0.24861 0.25160 0.25446 0.25516 0.25862 0.26305 0.26503 0.26807 0.27079 0.27280 0.27499 0.27999 0.28144 0.28488 0.28880 0.29056 0.29296 0.29407 0.29547 0.29996 0.30276 0.30462 0.30810 0.31402 0.31771 0.31948 0.32059 0.32581 0.33191 0.33452 0.33620 0.34095 0.34535 0.34773 0.35035 0.35426 0.36227 0.36425 0.36630 0.37150 0.37496 0.37900 0.38501 0.38810 0.39408 0.39740 0.39898 0.40093 0.40928 0.41434 0.41736 0.42198 0.42469 0.42929 0.43530 0.44257 0.44428 0.45169 0.45593 0.46171 0.46733 0.47334 0.48146 0.48356 0.48996 0.49348 0.49985 0.50310 0.52310 0.52697 0.52927 0.54525 0.54733 0.55488 0.56288 0.56666 0.56884 0.57757 0.58154 0.58360 0.58637 0.59875 0.60586 0.60972 0.61372 0.62078 0.62362 0.63310 0.63428 0.64168 0.64842 0.65106 0.65342 0.65651 0.66042 0.66644 0.66658 0.67134 0.67752 0.68202 0.68553 0.68927 0.69649 0.69891 0.70529 0.70761 0.70986 0.71320 0.71679 0.71859 0.72134 0.72524 0.73130 0.73538 0.74014 0.74564 0.74968 0.75251 0.75733 0.76521 0.76875 0.77095 0.77576 0.77738 0.78078 0.78478 0.78563 0.79419 0.80189 0.80433 0.81255 0.81567 0.82151 0.83728 0.84414 0.84796 0.86172 0.86623 0.87388 0.87830 0.90272 0.90712 0.91252 0.91916 0.93501 0.94605 0.95041 0.95898 0.96561 0.97512 0.97784 0.99442 1.00062 1.01368 1.02531 1.02890 1.04013 1.04598 1.05760 1.07523 1.08108 1.08687 1.09191 1.09915 1.10059 1.11539 1.12806 1.12937 1.14666 1.15431 1.16073 1.16624 1.18077 1.19534 1.20604 1.21217 1.21660 1.22510 1.23482 1.24276 1.25172 1.26267 1.26431 1.27534 1.28507 1.29159 1.30195 1.30842 1.31732 1.32238 1.33722 1.34467 1.36854 1.37519 1.38165 1.39051 1.40140 1.40767 1.41233 1.41741 1.42158 1.42876 1.44764 1.44872 1.45739 1.46202 1.47353 1.47957 1.48600 1.49837 1.50292 1.50829 1.52096 1.52288 1.52857 1.53044 1.54069 1.55634 1.56622 1.57265 1.57888 1.58071 1.58531 1.59455 1.59838 1.60362 1.60932 1.61918 1.62412 1.63269 1.63547 1.64023 1.64624 1.65159 1.66476 1.66601 1.66966 1.67229 1.67500 1.67770 1.68571 1.69397 1.69900 1.70366 1.71278 1.72413 1.72833 1.73338 1.73597 1.74257 1.74381 1.75374 1.76730 1.76821 1.77914 1.78071 1.78808 1.79296 1.79876 1.81059 1.81112 1.81801 1.82360 1.83077 1.83996 1.85293 1.86690 1.87234 1.88411 1.88499 1.90107 1.90687 1.91059 1.91678 1.92856 1.93282 1.94413 1.94903 1.95561 1.96673 1.97457 1.99037 1.99147 2.00788 2.01207 2.01697 2.03329 2.04462 2.05553 2.06355 2.07477 2.07796 2.08038 2.10054 2.11415 2.12208 2.12508 2.13980 2.15413 2.17539 2.18128 2.19240 2.20390 2.20519 2.21341 2.21741 2.22882 2.23423 2.25376 2.25848 2.26048 2.28535 2.29439 2.30825 2.31755 2.34409 2.35038 2.36352 2.36981 2.38898 2.40823 2.41710 2.43557 2.44755 2.45852 2.45978 2.47565 2.48611 2.49796 2.51141 2.51939 2.52086 2.52745 2.53180 2.53564 2.54648 2.55032 2.55653 2.56133 2.56422 2.56962 2.57689 2.58158 2.58847 2.60258 2.61350 2.61947 2.63185 2.63798 2.64975 2.66085 2.66878 2.67376 2.68728 2.69561 2.70321 2.71852 2.72566 2.73886 2.74540 2.75784 2.76421 2.77628 2.78144 2.78486 2.78613 2.79863 2.81100 2.81656 2.82703 2.82895 2.83911 2.84850 2.85273 2.86310 2.87475 2.87744 2.88278 2.88890 2.90502 2.90873 2.91205 2.92691 2.93530 2.93787 2.94590 2.95309 2.95456 2.95982 2.97817 2.98077 2.98931 3.01543 3.02429 3.02947 3.03800 3.05734 3.06687 3.09492 3.10333 3.11833 3.13684 3.15206 3.17045 3.17976 3.19435 3.20742 3.20843 3.23678 3.24505 3.25864 3.27376 3.31215 3.33061 3.34664 3.36095 3.38217 3.39873 3.41723 3.45356 3.47936 3.48527 3.50534 3.54570 3.58620 3.60292 3.61774 3.63150 3.70303 3.71766 3.73532 3.74747 3.78019 3.78244 3.79943 3.81466 3.82458 3.83899 3.84851 3.84953 3.85656 3.86125 3.86306 3.88107 3.89353 3.90259 3.96017 3.98074 4.02676 4.07647 4.13621 4.14428 4.15474 4.16518 4.24397 4.27890 4.28148 4.31172 4.31261 4.34235 4.48801 4.56928 4.61593 4.93868 5.03764 5.08595 5.09651 5.10200 5.16734 5.24230 5.28670 5.34629 5.41693 5.65938 5.77551 5.83907 5.91609 23.68608 23.73326 23.82408 23.83868 23.84868 23.86422 23.88136 23.89048 23.89500 23.93768 23.95725 23.96196 23.96827 23.98011 24.00213 24.01203 24.01954 24.21392 24.27935 35.55600 49.93017 50.01046 50.04906 50.07709 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 0.017297 -0.248658 -0.353102 -0.350617 0.117895 0.043152 0.254088 0.159343 -0.282116 -0.682486 -0.425323 -0.633605 0.689337 -0.040171 -0.643893 -1.008628 0.637606 0.604377 -0.563566 -0.573525 -0.472507 -0.288033 -0.133651 -0.167093 0.190878 0.190065 0.153282 0.162148 0.161852 0.158236 0.157088 0.158856 0.144438 0.214279 0.226020 0.151854 0.162819 0.162155 0.167812 0.171996 0.175147 0.194046 0.190613 0.198440 0.187855 0.167093 0.170675 0.165251 0.160979 -0.00000 2.2300 3.0296 2.1666 4.3411 -115.5269 -139.4002 -162.0069 5.6072 -3.9055 1.6752 23.4511 -0.4222 -23.0289 5.6072 -3.9055 1.6752 30.5956 -44.8292 12.7380 7.4683 9.6781 5.5250 -12.2603 34.5768 -11.3799 2.5602 -6839.4631 -2169.4625 -1454.1678 46.8623 -22.2848 36.8017 21.3817 -16.3262 -2.9990 -1604.0778 -1417.8242 -637.3991 -4.5350 17.0522 41.8059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2024-10-07T00:00:00.000 0 Electronic spectrum Tetramethrin_RS CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1147489 RMSD=5.046e-10 PG=C01 [X(C19H25N1O4)] 0 1.2422316811 -1.8039892662 -1.1126066851 0 1.3467397161 -1.2586003685 1.0760160197 0 -1.1881350025 -0.6618162237 -2.782580747 0 -1.5989960303 -2.0476296452 1.562246149 0 -1.0879303963 -1.6074256238 -0.666015494 0 4.1405895956 -0.0017385931 0.4411412586 0 3.146678712 1.0580410568 0.0796348487 0 2.9746331735 -0.3872635662 -0.4748426029 0 5.4918549424 0.0475574091 -0.2514469839 0 4.2191639341 -0.5359490233 1.8582157965 0 2.1883172648 1.6460859091 1.0561768667 0 1.8125473386 -1.1727077489 -0.0405321989 0 1.0016192655 2.1787597539 0.7345358924 0 0.0091062263 -2.5110820596 -0.8809574376 0 0.1013331845 2.7922229638 1.7734820611 0 0.4618698701 2.2022924036 -0.6707930205 0 -2.6116760419 0.1173687164 -0.9606157677 0 -2.7053960191 -0.2681608152 0.3204613035 0 -3.4092880526 1.2074216834 -1.5897360227 0 -3.6058193613 0.3476139094 1.3355923294 0 -4.5745689987 1.6017380299 -0.6623176483 0 -4.1313994046 1.6960578017 0.807586691 0 -1.5720526522 -0.714222229 -1.631869332 0 -1.7586182802 -1.3979735305 0.5523292828 0 3.4614187699 1.7355672885 -0.7098928526 0 3.2132354341 -0.5115919344 -1.5233012207 0 5.4132941904 0.4360085476 -1.270309561 0 6.1763927265 0.6960695769 0.3056724912 0 5.9382813986 -0.9509884056 -0.3007442329 0 4.6405514248 -1.5462321416 1.8553636216 0 4.8841781742 0.1012347839 2.450754669 0 3.2517288383 -0.5786131422 2.3534430496 0 2.4934505892 1.6496107284 2.0992930962 0 0.089016161 -3.1662236975 -0.0151377124 0 -0.1463974511 -3.0843188275 -1.7917469592 0 0.5550441619 2.7875404659 2.7674774174 0 -0.1470984926 3.8282664059 1.5120584199 0 -0.8490693503 2.2473473152 1.8274363452 0 1.0113244747 1.5519598796 -1.3525360309 0 -0.5879654719 1.8964639239 -0.6770495234 0 0.4897277071 3.2219819732 -1.0759025384 0 -2.7508563951 2.0657385348 -1.7746890625 0 -3.7729094908 0.8883249387 -2.5716529051 0 -4.4366797848 -0.3388943073 1.5426003445 0 -3.0711773298 0.4712743463 2.2826048528 0 -4.9981592362 2.554306169 -0.990741574 0 -5.3683425661 0.8507172508 -0.7489402603 0 -4.9624597677 2.0352947811 1.4311585508 0 -3.3372841279 2.4465500828 0.8958078392 Gaussian 16 7-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:1.2422,-1.804,-1.1126;1.3467,-1.2586,1.076;-1.1881,-.6618,-2.7826;-1.599,-2.0476,1.5622;-1.0879,-1.6074,-.666;4.1406,-.0017,.4411;3.1467,1.058,.0796;2.9746,-.3873,-.4748;5.4919,.0476,-.2514;4.2192,-.5359,1.8582;2.1883,1.6461,1.0562;1.8125,-1.1727,-.0405;1.0016,2.1788,.7345;.0091,-2.5111,-.881;.1013,2.7922,1.7735;.4619,2.2023,-.6708;-2.6117,.1174,-.9606;-2.7054,-.2682,.3205;-3.4093,1.2074,-1.5897;-3.6058,.3476,1.3356;-4.5746,1.6017,-.6623;-4.1314,1.6961,.8076;-1.5721,-.7142,-1.6319;-1.7586,-1.398,.5523;3.4614,1.7356,-.7099;3.2132,-.5116,-1.5233;5.4133,.436,-1.2703;6.1764,.6961,.3057;5.9383,-.951,-.3007;4.6406,-1.5462,1.8554;4.8842,.1012,2.4508;3.2517,-.5786,2.3534;2.4935,1.6496,2.0993;.089,-3.1662,-.0151;-.1464,-3.0843,-1.7917;.555,2.7875,2.7675;-.1471,3.8283,1.5121;-.8491,2.2473,1.8274;1.0113,1.552,-1.3525;-.588,1.8965,-.6771;.4897,3.222,-1.0759;-2.7509,2.0657,-1.7747;-3.7729,.8883,-2.5717;-4.4367,-.3389,1.5426;-3.0712,.4713,2.2826;-4.9982,2.5543,-.9907;-5.3683,.8507,-.7489;-4.9625,2.0353,1.4312;-3.3373,2.4465,.8958; 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_RS CONF5 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 2221.4647498009 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 -0.0587857588 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.257973 0.000000 3.162286 4.655160 0.000000 3.909830 3.088097 4.578953 0.000000 2.380701 3.013963 2.320359 2.328115 0.000000 3.750029 3.128636 6.262858 6.195594 5.580452 0.000000 3.638623 3.098287 5.471818 5.862146 5.058915 1.497224 0.000000 2.327030 2.411312 4.767565 5.274906 4.246147 1.532028 1.557546 0.000000 4.714777 4.544248 7.178587 7.613111 6.797383 1.519219 2.574984 2.564250 0.000000 4.392703 3.063476 7.126831 6.018618 5.973697 1.516461 2.618087 2.648419 2.531975 0.000000 4.183506 3.024210 5.609180 5.314450 4.927990 2.627729 1.489257 2.663986 3.895964 3.086889 0.000000 1.368620 1.212862 4.096820 3.869498 2.998830 2.650087 2.602035 1.468330 3.882118 3.130896 3.047880 0.000000 4.396831 3.471478 5.023346 5.030971 4.545653 3.833248 2.507227 3.455410 5.067189 4.357166 1.339943 3.534214 0.000000 1.440222 2.680992 2.910213 2.961423 1.437458 5.011377 4.848272 3.670134 6.083046 5.397111 5.077745 2.397907 5.058608 0.000000 5.545838 4.294958 5.860958 5.134191 5.169372 5.088904 3.892382 4.839416 6.378969 5.295322 2.486696 4.683970 1.505411 5.931239 0.000000 4.105418 3.976445 3.922408 5.224507 4.112889 4.430252 3.013412 3.613610 5.488122 5.292552 2.504478 3.689469 1.505600 4.739732 2.540174 0.000000 4.308982 4.659422 2.439909 3.475280 2.320238 6.897260 5.926688 5.630052 8.134802 7.418424 5.426266 4.699426 4.492079 3.712627 4.689409 3.725264 0.000000 4.471713 4.239297 3.476480 2.435705 2.320121 6.852231 6.005297 5.736674 8.223240 7.098305 5.306039 4.621724 4.461036 3.720568 4.399426 4.137306 1.341110 0.000000 5.561734 5.983920 3.138543 4.879294 3.763685 7.911206 6.766817 6.673864 9.075607 8.551081 6.206969 5.944124 5.079551 5.100496 5.113442 4.101230 1.490031 2.514291 0.000000 5.841804 5.212979 4.880932 3.133034 3.764091 7.805699 6.904952 6.864406 9.239935 7.892033 5.944419 5.793427 4.994282 5.113993 4.462157 4.900154 2.512749 1.490111 3.055395 0.000000 6.755510 6.801855 4.592072 5.207745 4.738712 8.929880 7.775845 7.809080 10.193978 9.394282 6.977952 6.991382 5.777372 6.162238 5.405038 5.072125 2.478968 2.820671 1.540607 2.550088 0.000000 6.694280 6.229933 5.206888 4.582333 4.727284 8.452372 7.342166 7.515354 9.820699 8.707329 6.324801 6.654294 5.156183 6.139625 4.477785 4.851804 2.815734 2.475668 2.550954 1.540560 1.538153 0.000000 3.062258 4.018500 1.214198 3.461369 1.401806 6.118765 5.323212 4.702974 7.237725 6.763924 5.190089 3.768034 4.537952 2.508513 5.166410 3.683282 1.490953 2.301094 2.658933 3.750937 3.913925 4.279095 0.000000 3.455714 3.152288 3.462514 1.211389 1.406434 6.063208 5.506123 4.947756 7.436732 6.179183 5.009836 3.627045 4.521629 2.533411 4.744300 4.403239 2.304989 1.492189 3.755162 2.659460 4.289897 3.907464 2.296311 0.000000 4.197074 4.077546 5.626885 6.714387 5.645716 2.191891 1.086949 2.190575 2.679967 3.511288 2.178944 3.409528 2.886764 5.475560 4.309739 3.035894 6.289985 6.565528 6.946918 7.487074 8.037243 7.743074 5.673389 6.217803 0.000000 2.392450 3.286073 4.580438 5.919256 4.520599 2.231361 2.244456 1.082430 2.668777 3.528051 3.515642 2.144203 4.150550 3.831059 5.609626 3.957518 5.885729 6.203944 6.842312 7.443858 8.115254 8.015636 4.790807 5.460151 2.402697 0.000000 4.737111 4.991373 6.860835 7.960154 6.841543 2.177261 2.710502 2.693996 1.093228 3.486878 4.156597 4.131065 5.149705 6.167835 6.559980 5.291104 8.037263 8.302984 8.862001 9.388448 10.074026 9.849190 7.088641 7.623768 2.410962 2.408778 0.000000 5.710320 5.266850 8.100459 8.340476 7.682490 2.156335 3.059621 3.469017 1.095236 2.785499 4.167797 4.759762 5.400053 7.051903 6.592016 5.989822 8.897670 8.933987 9.784648 9.842450 10.832378 10.368340 8.110573 8.210375 3.079450 3.685633 1.770218 0.000000 4.841448 4.803368 7.551751 7.841167 7.066257 2.164062 3.460337 3.021805 1.094907 2.790830 4.759019 4.139873 5.936140 6.158381 7.237680 6.330182 8.641677 8.692831 9.679736 9.770047 10.824379 10.470612 7.631060 7.756919 3.676932 3.018872 1.771843 1.771225 0.000000 4.519277 3.396956 7.501087 6.266520 6.259121 2.153009 3.488138 3.090041 2.775524 1.094645 4.104028 3.425135 5.326692 5.465224 6.279602 6.155833 7.955634 7.612643 9.178847 8.476995 10.058175 9.410494 7.172830 6.532171 4.329099 3.810917 3.781037 3.128621 2.585966 0.000000 5.439779 4.031443 8.052517 6.887569 6.949810 2.145244 3.091374 3.527621 2.770207 1.095148 3.405742 4.155040 4.726075 6.456844 5.529532 5.806489 8.235626 7.891530 9.291437 8.566466 10.070284 9.301833 7.682168 7.069540 3.832099 4.354392 3.773375 2.573912 3.128746 1.768613 0.000000 4.189645 2.392318 6.789555 5.129672 5.385929 2.186265 2.803547 2.848262 3.492235 1.087658 2.786221 2.855750 3.909854 4.970954 4.650149 4.966161 6.771033 6.302121 7.944037 6.994275 8.666007 7.878730 6.258592 5.386923 3.844922 3.877515 4.339747 3.791021 3.794857 1.764426 1.771032 0.000000 4.879467 3.289336 6.536777 5.541311 5.575079 2.861728 2.203561 3.317615 4.133156 2.795152 1.086835 3.606655 2.090005 5.689044 2.670944 3.479390 6.145985 5.819802 6.974725 6.283274 7.588523 6.749763 6.003132 5.455360 2.972520 4.279261 4.620881 4.205993 4.938639 3.857843 2.869943 2.367395 0.000000 2.095239 2.532096 3.944859 2.566861 2.058809 5.161144 5.215620 4.032460 6.290858 5.242701 5.358461 2.635396 5.473911 1.088687 6.221125 5.421242 4.355416 4.039819 5.817754 5.274783 6.700845 6.490806 3.374208 2.619634 5.990270 4.368338 6.549769 7.216397 6.261209 5.180697 6.304799 4.723204 5.783112 0.000000 2.007179 3.713054 2.817000 3.799215 2.082059 5.732918 5.612982 4.330032 6.631068 6.234945 5.994855 3.249381 5.949794 1.087345 6.877934 5.438270 4.125431 4.352085 5.395025 5.790165 6.545490 6.744537 2.770453 3.307221 6.117029 4.240061 6.601119 7.659516 6.617968 6.211442 7.311174 5.916792 6.672262 1.794009 0.000000 6.050572 4.456353 6.763127 5.428751 5.814118 5.103729 4.114880 5.142609 6.402618 5.029723 2.626604 5.014957 2.168616 6.456355 1.092658 3.488968 5.572846 5.094671 6.099017 5.031533 6.283514 5.195696 6.011750 5.270526 4.652501 6.030011 6.740625 6.483386 7.236700 6.025355 5.104699 4.332958 2.344946 6.588432 7.467080 0.000000 6.367214 5.319577 6.299883 6.052824 5.930929 5.848083 4.535962 5.609249 7.014379 6.183078 3.228608 5.591108 2.155218 6.777777 1.097017 2.789171 5.095000 4.974485 5.208823 4.910075 5.411824 4.573538 5.705171 5.552626 4.726294 6.272131 7.082863 7.159090 7.947287 7.205878 6.331324 5.628547 3.473310 7.163168 7.661525 1.775441 0.000000 5.425009 4.204507 5.461726 4.368014 4.597133 5.645963 4.520538 5.182891 7.026247 5.782272 3.190936 4.719140 2.150392 5.542068 1.096843 2.821656 3.926427 3.470548 4.394682 3.383869 4.527144 3.481049 4.610900 3.967561 5.027948 5.944872 7.217629 7.353866 7.799143 6.672927 6.153410 5.007922 3.406411 5.794984 6.482199 1.773984 1.758275 0.000000 3.372429 3.729560 3.432704 5.316651 3.854854 3.927284 2.618169 2.895775 4.852914 4.995851 2.682549 3.128438 2.179184 4.211311 3.484010 1.090691 3.916349 4.463829 4.440359 5.476724 5.628595 5.579830 3.447818 4.472494 2.539619 3.022552 4.541965 5.491824 5.625471 5.749844 5.618596 4.826286 3.757840 4.990044 4.798782 4.325432 3.837892 3.749247 0.000000 4.151227 4.095211 3.367234 4.646773 3.539397 5.216585 3.901678 4.236556 6.368972 5.954217 3.282455 3.948092 2.144538 4.452475 2.698633 1.093492 2.709427 3.188125 3.044279 3.944250 3.997510 3.847107 2.948863 3.706092 4.052713 4.578646 6.204837 6.939973 7.130322 6.752974 6.553653 5.482075 4.155014 5.150460 5.123059 3.737011 2.952697 2.542389 1.769942 0.000000 5.082125 5.043891 4.562002 6.252312 5.097077 5.101234 3.616254 4.422972 5.981469 6.053081 3.148717 4.704800 2.151286 5.756477 2.907668 1.097568 4.389831 4.933533 4.418688 5.554350 5.333230 5.218313 4.478140 5.389823 3.342804 4.642977 5.660473 6.373942 6.906612 6.968323 6.441084 5.816664 4.070519 6.488063 6.378598 3.868407 2.733253 3.342404 1.771317 1.754282 0.000000 5.599812 5.997336 3.301136 5.420490 4.181700 7.528373 6.263776 6.363022 8.621810 8.279369 5.708358 5.858284 4.515535 5.418804 4.610020 3.399830 2.116183 3.136687 1.097473 3.654691 2.186000 2.951391 3.022939 4.289155 6.311511 6.502017 8.340490 9.268208 9.315271 8.992026 8.944686 7.750168 6.533273 6.207602 5.771186 5.664032 4.548491 4.077387 3.820496 2.431371 3.510924 0.000000 5.876139 6.642709 3.021339 5.516779 4.131505 8.514259 7.412073 7.180047 9.587810 9.248001 7.019371 6.469293 5.949137 5.358924 6.124931 4.824224 2.130323 3.292623 1.094625 3.948019 2.190246 3.492880 2.880125 4.363920 7.517944 7.201738 9.288941 10.358792 10.141367 9.813861 10.039385 8.703679 7.852679 6.155453 5.435231 7.130534 6.202133 5.454152 4.981521 3.840538 5.084614 1.751013 0.000000 6.437908 5.874649 5.418903 3.312493 4.207289 8.654273 7.848504 7.681144 10.096720 8.663837 6.933061 6.500338 6.047036 5.509723 5.518221 5.945799 3.131279 2.120370 3.641175 1.097486 2.940532 2.185056 4.292344 3.045373 8.470955 8.243226 10.273019 10.734917 10.555207 9.162511 9.375332 7.734763 7.231235 5.558980 6.087836 6.015998 5.980524 4.431786 6.452743 4.973557 6.618602 4.430425 4.344392 0.000000 5.942204 4.895540 5.521399 3.005181 4.116871 7.458171 6.622621 6.700181 8.940161 7.371817 5.526897 5.652469 4.679711 5.328295 3.963689 4.919492 3.294673 2.128513 3.956167 1.094517 3.494382 2.190855 4.356132 2.865441 7.295772 7.412475 9.198408 9.459194 9.479814 7.982708 7.965732 6.409869 5.690972 5.338336 6.147920 4.330089 4.518116 2.880864 5.572159 4.117895 5.614803 4.371105 4.922416 1.751735 0.000000 7.612626 7.685537 5.298152 6.264972 5.719733 9.596894 8.350024 8.513777 10.810677 10.130414 7.527296 7.821717 6.254195 7.123406 5.805373 5.480712 3.410993 3.865532 2.167349 3.495702 1.093013 2.172981 4.778340 5.338184 8.503744 8.781250 10.628439 11.401945 11.505169 10.854468 10.748118 9.437129 8.154202 7.717229 7.481664 6.709447 5.605334 5.025067 6.103236 4.470008 5.529010 2.429741 2.603077 3.886347 4.332099 0.000000 7.132981 7.271315 4.888516 5.286773 4.936727 9.620955 8.557751 8.438778 10.901213 10.031968 7.809876 7.494082 6.673890 6.343192 6.328460 5.985335 2.860388 3.080064 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6.638719 6.927858 4.332394 3.530749 2.664362 4.976519 3.214845 4.374352 2.760520 3.826372 3.063611 2.428113 2.515787 3.062201 1.759809 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:-1.2608,-2.0974,.4922;-1.513,-.7689,-1.3161;1.3949,-1.7722,2.1779;1.3019,-1.4492,-2.3887;1.0289,-1.8521,-.112;-4.1248,.2823,.0483;-3.0178,1.0845,.6586;-2.9185,-.4694,.6201;-5.4005,.1291,.8589;-4.373,.321,-1.4472;-2.104,1.9519,-.1355;-1.8692,-1.0863,-.201;-.8531,2.2722,.2225;-.1164,-2.7207,-.1212;-.0004,3.1889,-.6133;-.1909,1.7443,1.4674;2.7114,-.4323,.6208;2.6587,-.3145,-.7141;3.6499,.3066,1.5115;3.5138,.5955,-1.5271;4.7572,.9669,.6681;4.1949,1.6238,-.604;1.6696,-1.4075,1.0528;1.6041,-1.2322,-1.2359;-3.2036,1.4309,1.672;-3.0728,-.9661,1.5694;-5.1998,.1043,1.9333;-6.0752,.9687,.6604;-5.9226,-.7945,.5883;-4.8754,-.5972,-1.7679;-5.0324,1.1624,-1.6848;-3.4602,.4236,-2.0297;-2.499,2.3589,-1.0626;-.3272,-3.0002,-1.152;.0708,-3.5993,.4915;-.5393,3.5766,-1.4812;.3558,4.0398,-.0196;.8926,2.6621,-.971;-.7301,.9113,1.9201;.8262,1.4119,1.2418;-.0975,2.5386,2.219;3.0844,1.0618,2.0721;4.0712,-.3725,2.2596;4.2628,0,-2.0646;2.9096,1.0881,-2.2954;5.2863,1.7076,1.2732;5.49,.2034,.3823;4.9928,2.1343,-1.1492;3.4615,2.3873,-.3198; 0.4114019 0.1661156 0.1490859 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= 1.10D-06 NBF= 1161 NBsUse= 1159 1.00D-06 EigRej= 8.44D-07 NBFU= 1159 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= 1290 1287 1290 1290 1290 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.12091356924 -1095.18654242724 -0.065628857998 -1095.18653816246 0.000004264773 -1095.18679612535 -0.000257962890 -1095.18685168401 -0.000055558655 -1095.18685506668 -0.000003382669 -1095.18685529230 -0.000000225623 -1095.18685532454 -0.000000032239 -1095.18685532673 -0.000000002191 -1095.18685532663 0.000000000098 -1095.18685532671 -0.000000000073 -1095.18685533 11 1.090131372373e+03 -6.995628379775e+03 2.588902920876e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321192166 LenY= 11319487836 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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5.80142 5.80604 5.81261 5.81993 5.82957 5.83075 5.83670 5.84485 5.87077 5.87879 5.88696 5.88817 5.89700 5.91843 5.92760 5.98053 5.99523 6.04797 6.05308 6.10307 6.10999 6.16951 6.22626 6.33570 6.34690 6.37831 6.45196 6.57499 6.73163 6.78339 6.87768 6.94889 6.97773 7.04312 7.13856 7.17916 7.18152 7.20794 7.21003 7.22985 7.23773 7.24532 7.25622 7.28044 7.29003 7.31121 7.32008 7.32606 7.32762 7.34038 7.36264 7.37720 7.38265 7.39144 7.40506 7.41302 7.41758 7.43267 7.44267 7.45112 7.47228 7.47696 7.50531 7.51883 7.53548 7.55841 7.56166 7.58326 7.59723 7.61706 7.62313 7.65114 7.67047 7.67680 7.68972 7.69982 7.71162 7.71794 7.73291 7.75133 7.75593 7.79394 7.79867 7.81940 7.83208 7.84740 7.88471 7.90518 7.92207 7.93840 7.95433 7.96914 7.99616 8.00772 8.04294 8.05250 8.06108 8.08111 8.08502 8.09516 8.11568 8.12376 8.13123 8.13515 8.14679 8.15245 8.18941 8.20881 8.22951 8.24100 8.26775 8.33782 8.35294 8.36238 8.44028 8.46322 8.47141 8.52362 8.54177 8.56550 8.61708 8.64590 8.69102 8.70747 8.73766 8.75791 8.84509 9.04478 9.12049 10.56564 10.63775 10.90638 11.34564 11.53291 14.39497 14.41021 14.43621 14.44432 14.46639 14.47208 14.48848 14.54250 14.59825 14.67619 14.68479 14.72458 14.82450 14.84300 14.85093 14.97083 15.07193 15.09599 15.10764 15.23423 24.23415 24.23912 24.34107 24.43355 24.45322 24.46399 24.47080 24.48254 24.54513 24.56181 24.57784 24.64260 24.65669 24.77856 25.13868 25.19266 25.20586 25.75088 25.75394 36.13551 50.24902 50.45478 50.47075 50.52382 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 -0.549924 -0.742415 -0.838832 -0.847494 -0.680678 0.277835 0.364354 -0.255656 -0.304976 -0.566911 -0.703509 0.478880 0.427944 0.356171 -0.650328 -0.832224 0.108649 0.029370 0.004586 0.012886 -0.375571 -0.404533 0.773671 0.614549 0.141570 0.142609 0.149328 0.155602 0.153662 0.148489 0.150455 0.181126 0.138116 0.200503 0.189884 0.140771 0.174506 0.228352 0.178535 0.348433 0.163136 0.183000 0.158635 0.177548 0.158353 0.140335 0.176272 0.135476 0.189459 -0.00000 2.1877 2.9979 2.2098 4.3193 -115.4855 -139.1237 -161.6740 5.5844 -3.9473 1.5432 23.2756 -0.3626 -22.9130 5.5844 -3.9473 1.5432 32.2343 -45.2063 12.6517 6.9440 8.9550 5.5695 -12.1817 33.7825 -10.7497 2.6337 -6842.5197 -2167.0135 -1451.2426 44.8431 -21.1600 35.7930 20.9573 -15.9539 -3.3560 -1600.7146 -1418.9493 -636.3787 -4.5275 16.0955 41.5010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2024-10-07T00:00:00.000 0 Single Point Tetramethrin_RS CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1868553 RMSD=4.927e-09 Dipole=-0.7032517,1.4837949,-0.4377436 Quadrupole=17.133739,-1.165869,-15.9678701,-4.7751307,-0.9153948,4.8418044 PG=C01 [X(C19H25N1O4)] 0 1.2422316811 -1.8039892662 -1.1126066851 0 1.3467397161 -1.2586003685 1.0760160197 0 -1.1881350025 -0.6618162237 -2.782580747 0 -1.5989960303 -2.0476296452 1.562246149 0 -1.0879303963 -1.6074256238 -0.666015494 0 4.1405895956 -0.0017385931 0.4411412586 0 3.146678712 1.0580410568 0.0796348487 0 2.9746331735 -0.3872635662 -0.4748426029 0 5.4918549424 0.0475574091 -0.2514469839 0 4.2191639341 -0.5359490233 1.8582157965 0 2.1883172648 1.6460859091 1.0561768667 0 1.8125473386 -1.1727077489 -0.0405321989 0 1.0016192655 2.1787597539 0.7345358924 0 0.0091062263 -2.5110820596 -0.8809574376 0 0.1013331845 2.7922229638 1.7734820611 0 0.4618698701 2.2022924036 -0.6707930205 0 -2.6116760419 0.1173687164 -0.9606157677 0 -2.7053960191 -0.2681608152 0.3204613035 0 -3.4092880526 1.2074216834 -1.5897360227 0 -3.6058193613 0.3476139094 1.3355923294 0 -4.5745689987 1.6017380299 -0.6623176483 0 -4.1313994046 1.6960578017 0.807586691 0 -1.5720526522 -0.714222229 -1.631869332 0 -1.7586182802 -1.3979735305 0.5523292828 0 3.4614187699 1.7355672885 -0.7098928526 0 3.2132354341 -0.5115919344 -1.5233012207 0 5.4132941904 0.4360085476 -1.270309561 0 6.1763927265 0.6960695769 0.3056724912 0 5.9382813986 -0.9509884056 -0.3007442329 0 4.6405514248 -1.5462321416 1.8553636216 0 4.8841781742 0.1012347839 2.450754669 0 3.2517288383 -0.5786131422 2.3534430496 0 2.4934505892 1.6496107284 2.0992930962 0 0.089016161 -3.1662236975 -0.0151377124 0 -0.1463974511 -3.0843188275 -1.7917469592 0 0.5550441619 2.7875404659 2.7674774174 0 -0.1470984926 3.8282664059 1.5120584199 0 -0.8490693503 2.2473473152 1.8274363452 0 1.0113244747 1.5519598796 -1.3525360309 0 -0.5879654719 1.8964639239 -0.6770495234 0 0.4897277071 3.2219819732 -1.0759025384 0 -2.7508563951 2.0657385348 -1.7746890625 0 -3.7729094908 0.8883249387 -2.5716529051 0 -4.4366797848 -0.3388943073 1.5426003445 0 -3.0711773298 0.4712743463 2.2826048528 0 -4.9981592362 2.554306169 -0.990741574 0 -5.3683425661 0.8507172508 -0.7489402603 0 -4.9624597677 2.0352947811 1.4311585508 0 -3.3372841279 2.4465500828 0.8958078392