Gaussian 16 GINC-GARGANTA ALCAMI Optimization Prallethrin_RR CONF33 octanol EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 81 81 628 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H24O3)] C1[X(C19H24O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5342,-.8729,-.0969;-.6495,-.82,1.8065;4.9873,-1.6896,-.8691;-3.0025,-1.422,-.2108;-3.0402,.0188,.2011;-1.7442,-.5735,-.3091;-3.138,-2.4783,.8578;-3.6215,-1.8286,-1.5258;-3.7157,1.0549,-.6111;-.6005,-.7643,.6012;-4.7353,1.8272,-.2228;1.773,-1.0971,.581;-5.3213,2.8476,-1.1521;-5.3877,1.7581,1.1238;2.6622,-2.01,-.2521;2.5469,.1922,.7085;3.7825,.0762,.2007;3.9672,-1.2606,-.3752;1.9471,1.3827,1.354;4.8612,1.1175,.1781;4.5897,2.1667,-.7972;4.3496,3.0332,-1.5948;-3.0684,.1673,1.2759;-1.464,-.304,-1.3218;-2.5887,-3.3836,.5897;-4.1891,-2.7543,.9646;-2.7896,-2.1511,1.8349;-3.4505,-1.1009,-2.3183;-4.7013,-1.9518,-1.4174;-3.2126,-2.7831,-1.8629;-3.338,1.1895,-1.6209;1.5865,-1.516,1.5724;2.2458,-2.1709,-1.2495;2.8159,-2.991,.1985;-6.3785,2.6443,-1.3437;-5.2751,3.8493,-.7161;-4.8054,2.8763,-2.1121;-5.3225,2.7214,1.637;-6.4537,1.5383,1.0191;-4.9609,1.0011,1.7797;1.1135,1.764,.7587;2.6635,2.1934,1.4737;1.5435,1.1296,2.3362;4.9767,1.5664,1.1681;5.8191,.6478,-.0577;4.1379,3.807,-2.2977; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476401/Gau-3548409.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476401/" 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 Prallethrin_RR CONF33 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3367 1.4298 1.2076 1.2118 1.499 1.5208 1.5087 1.5092 1.5136 1.4796 1.0854 1.4741 1.0848 1.0923 1.092 1.0878 1.0894 1.0921 1.0918 1.3367 1.0866 1.4994 1.4979 1.5226 1.5091 1.0923 1.0935 1.0935 1.0901 1.0934 1.0935 1.0887 1.5099 1.0927 1.0904 1.3409 1.4812 1.4672 1.4995 1.0929 1.0884 1.0916 1.458 1.0932 1.0927 1.2018 1.0666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 120.0392 118.4329 119.2124 120.7114 115.6812 113.057 122.2542 113.844 118.6806 114.1755 115.8453 121.9938 114.37 120.4543 116.0158 114.0951 111.182 109.4306 113.3822 107.3738 107.9824 107.2439 112.9233 110.453 110.5439 107.6219 107.4921 107.5981 126.396 115.9896 117.6142 123.5043 110.2834 126.2123 120.7508 124.5162 114.7317 109.9064 110.5117 110.0302 105.01 111.4941 109.7921 111.0972 111.0828 112.253 106.3221 107.9463 107.8827 110.8129 110.3541 113.7642 106.2691 107.8405 107.4618 104.5804 111.4213 113.3028 109.148 110.9953 107.3712 111.5093 121.0522 127.4273 110.0882 127.4816 122.4281 125.8069 126.0486 108.1439 110.6029 112.3362 110.8214 107.5842 106.7985 108.4814 112.0761 110.3378 109.595 109.2699 109.1652 106.2193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 1 4 1 4 -1 -1 -2 -2 179.3456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1558 179.4431 179.643 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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 1.4482 -178.4855 144.1575 -100.4025 21.01 -141.7423 5.6625 2.6499 150.0547 1.5517 145.7892 -140.7378 3.4997 -149.2484 92.3089 -27.36 -78.917 162.6403 42.9714 64.2768 -54.1658 -173.8348 38.5989 -81.9667 159.0628 -30.0698 -150.6354 90.394 -175.212 64.2224 -54.7481 135.6199 -8.8651 -6.5891 -151.0741 119.7429 -60.0997 -168.6607 11.4967 -27.0625 153.0949 129.6049 -50.3266 -159.84 20.2285 -14.7216 165.3469 179.6545 -0.792 -0.5052 179.0483 119.5207 -122.3426 -1.4569 -60.0742 58.0625 178.9482 121.1607 -121.4079 -0.5406 -59.2618 58.1697 179.037 126.9229 9.14 -112.0706 8.0462 -109.7368 129.0526 -110.7936 131.4235 10.2129 -125.3265 55.8028 -6.8572 174.2721 113.1202 -65.7505 173.3462 -6.9169 -67.3268 112.4102 50.8227 -129.4404 2.5408 -177.9763 -178.6775 0.8054 -66.4351 173.3404 51.813 114.888 -5.3365 -126.8638 -177.3405 2.9234 3.1456 -176.5905 -73.4696 48.5449 165.1698 105.955 -132.0304 -15.4055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 650 A 628 A 984 650 1739.9478189697 46 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= 628 RedAO= T EigKep= 1.38D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.57D-07 NBFU= 627 Berny optimization. local minimum Step number 23 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00165 0.00261 0.00344 0.00637 0.00698 0.00775 0.00910 0.01016 0.01113 0.01252 0.01335 0.01406 0.01686 0.01860 0.02061 0.02092 0.02370 0.02674 0.02909 0.02977 0.03236 0.03631 0.03970 0.04107 0.04443 0.04549 0.04966 0.05481 0.05561 0.05621 0.05718 0.05874 0.05915 0.06316 0.06923 0.07034 0.07111 0.07235 0.07311 0.07352 0.07442 0.07586 0.07904 0.08374 0.08442 0.09323 0.09710 0.09813 0.10206 0.12456 0.14031 0.15338 0.15748 0.15962 0.15980 0.15994 0.15998 0.16000 0.16002 0.16004 0.16009 0.16020 0.16031 0.16065 0.16079 0.16110 0.16132 0.16220 0.16306 0.16643 0.17945 0.18664 0.21543 0.22536 0.23055 0.23516 0.24022 0.24625 0.24712 0.24945 0.25010 0.25223 0.25973 0.26284 0.27632 0.28798 0.29866 0.30378 0.30820 0.31440 0.31574 0.31704 0.32531 0.32831 0.33401 0.34359 0.34406 0.34418 0.34425 0.34429 0.34467 0.34488 0.34495 0.34527 0.34564 0.34573 0.34586 0.34617 0.34631 0.34672 0.34784 0.34788 0.34934 0.34967 0.35037 0.35089 0.35223 0.35270 0.35360 0.35647 0.36303 0.37042 0.37723 0.37842 0.39546 0.56010 0.56647 0.61455 0.96484 0.99770 1.05055 -8.33820379e-10 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 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 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 2.56562 2.74533 2.29920 2.31183 2.85001 2.90189 2.86565 2.86806 2.90617 2.79527 2.04799 2.78363 2.04645 2.06996 2.06937 2.05916 2.06169 2.06968 2.06867 2.53782 2.05407 2.84970 2.84684 2.88631 2.86618 2.06184 2.07305 2.07318 2.06502 2.07266 2.07259 2.06012 2.86796 2.06625 2.06180 2.54871 2.80813 2.77969 2.84922 2.07042 2.06003 2.06947 2.76524 2.06706 2.06954 2.27466 2.01480 2.07295 2.06042 2.09562 2.09382 2.01803 1.97269 2.15977 1.97503 2.08007 1.95865 2.02617 2.13629 2.00849 2.07608 2.03667 1.99119 1.93124 1.90847 1.96404 1.88090 1.88889 1.88797 1.97071 1.92056 1.92053 1.88489 1.88221 1.88233 2.21435 2.01853 2.05030 2.14748 1.92741 2.20827 2.10744 2.18341 1.99233 1.91889 1.92859 1.89400 1.83831 1.96202 1.92201 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0.00012 -0.00006 -0.00003 -0.00005 -0.00002 -0.00005 -0.00002 -0.00007 -0.00008 -0.00011 -0.00012 -0.00010 -0.00011 0.00000 0.00001 -0.00003 -0.00002 0.00017 0.00016 0.00018 0.00021 0.00019 0.00021 0.00004 0.00005 0.00003 0.00004 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 2.56562 2.74534 2.29919 2.31183 2.85001 2.90190 2.86565 2.86805 2.90617 2.79527 2.04799 2.78363 2.04645 2.06996 2.06937 2.05916 2.06169 2.06968 2.06867 2.53782 2.05407 2.84970 2.84683 2.88631 2.86617 2.06184 2.07305 2.07318 2.06502 2.07266 2.07259 2.06012 2.86797 2.06625 2.06180 2.54871 2.80813 2.77968 2.84922 2.07041 2.06003 2.06948 2.76524 2.06706 2.06954 2.27466 2.01480 2.07295 2.06040 2.09564 2.09382 2.01805 1.97269 2.15976 1.97503 2.08004 1.95866 2.02618 2.13628 2.00847 2.07611 2.03666 1.99119 1.93124 1.90848 1.96405 1.88090 1.88889 1.88796 1.97071 1.92056 1.92053 1.88489 1.88221 1.88232 2.21436 2.01851 2.05030 2.14748 1.92740 2.20828 2.10744 2.18341 1.99233 1.91890 1.92859 1.89400 1.83831 1.96202 1.92201 1.93296 1.93229 1.95872 1.85778 1.88935 1.88913 1.92389 1.92240 1.98769 1.85691 1.88488 1.88289 1.81759 1.93102 1.98992 1.89601 1.93876 1.88853 1.93917 2.10346 2.24040 1.92176 2.23961 2.12182 2.19167 2.20042 1.89109 1.91934 1.96060 1.92318 1.89070 1.86024 1.90679 1.96161 1.92534 1.89669 1.90842 1.90079 1.86847 3.13022 3.14378 3.14216 3.14456 -0.02326 3.11128 2.55819 -1.70317 0.40581 -2.48361 0.12457 0.04984 2.65801 -0.01371 2.53733 -2.47494 0.07610 -2.64265 1.57138 -0.52709 -1.41144 2.80260 0.70413 1.06612 -1.00303 -3.10150 0.65539 -1.45200 2.75935 -0.55817 -2.66556 1.54579 -3.06603 1.10976 -0.96207 2.32276 -0.17565 -0.13044 -2.62885 2.49129 -0.65529 -2.53044 0.60616 -0.10282 3.03378 2.34551 -0.80344 -2.72512 0.40911 -0.21080 2.92343 3.13797 -0.00502 0.00145 -3.14154 2.10974 -2.11690 -0.00395 -1.03060 1.02594 3.13889 2.11480 -2.12456 -0.00673 -1.02810 1.01572 3.13355 2.24676 0.21256 -1.92071 0.16874 -1.86546 2.28445 -1.92442 2.32457 0.19129 -2.21323 0.94562 -0.14168 3.01717 1.97773 -1.14660 2.99164 -0.14698 -1.23309 1.91147 0.84218 -2.29644 0.04923 -3.09207 -3.11133 0.03056 -1.03504 3.14099 1.01058 2.12709 0.01993 -2.11047 -3.07347 0.06513 0.06785 -3.07673 -1.56031 0.57444 2.61786 1.58160 -2.56683 -0.52341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001142 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.806655e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3577 1.4528 1.2167 1.2234 1.5082 1.5356 1.5164 1.5177 1.5379 1.4792 1.0838 1.473 1.0829 1.0954 1.0951 1.0897 1.091 1.0952 1.0947 1.343 1.087 1.508 1.5065 1.5274 1.5167 1.0911 1.097 1.0971 1.0928 1.0968 1.0968 1.0902 1.5177 1.0934 1.0911 1.3487 1.486 1.4709 1.5077 1.0956 1.0901 1.0951 1.4633 1.0938 1.0952 1.2037 1.0662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 118.7711 118.0532 120.0703 119.9672 115.6245 113.0269 123.746 113.1607 119.179 112.2222 116.0908 122.4004 115.0778 118.9505 116.6925 114.0868 110.652 109.3475 112.5313 107.7679 108.2253 108.1727 112.9135 110.0398 110.0383 107.9962 107.8429 107.8494 126.8729 115.6531 117.4735 123.0417 110.4322 126.5247 120.7476 125.1002 114.1522 109.9446 110.5001 108.5183 105.3273 112.4152 110.1233 110.7506 110.7118 112.2264 106.4431 108.252 108.2393 110.2311 110.1451 113.8863 106.3932 107.996 107.8817 104.1408 110.6406 114.0127 108.635 111.0814 108.2046 111.1064 120.5195 128.3654 110.1088 128.3209 121.5704 125.5736 126.0747 108.3515 109.9695 112.3338 110.1904 108.3286 106.5836 109.252 112.3917 110.3137 108.6721 109.3443 108.9075 107.0555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 20 21 20 21 22 21 22 46 22 1 4 1 -1 -1 -2 179.3496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1248 180.0329 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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 -1.3365 178.2589 146.5797 -97.5788 23.2579 -142.2988 7.1384 2.8576 152.2948 -0.7892 145.3772 -141.8066 4.3598 -151.4109 90.0355 -30.1983 -80.8664 160.58 40.3462 61.0857 -57.4679 -177.7017 37.5484 -83.1966 158.0964 -31.9832 -152.7282 88.5648 -175.6723 63.5827 -55.1243 133.0822 -10.0638 -7.4755 -150.6214 142.735 -37.5505 -144.9883 34.7262 -5.8961 173.8183 134.3981 -46.024 -156.1282 23.4497 -12.0705 167.5075 179.7912 -0.287 0.0813 -179.9969 120.8826 -121.2863 -0.2237 -59.0473 58.7839 179.8465 121.1584 -121.7392 -0.3967 -58.9153 58.1871 179.5296 128.7253 12.1721 -110.0553 9.6637 -106.8895 130.883 -110.2661 133.1806 10.9532 -126.8053 54.1819 -8.1147 172.8724 113.3189 -65.694 171.4124 -8.4169 -70.6446 109.5261 48.2593 -131.57 2.8205 -177.1635 -178.2641 1.7519 -59.3132 179.9567 57.8921 121.8614 1.1312 -120.9334 -176.0995 3.7287 3.8857 -176.286 -89.3972 32.915 149.9944 90.6205 -147.0673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456750617 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5342,-.8729,-.0969;-.6495,-.82,1.8065;4.9873,-1.6896,-.8691;-3.0025,-1.422,-.2108;-3.0402,.0189,.2011;-1.7442,-.5735,-.3091;-3.138,-2.4783,.8578;-3.6215,-1.8286,-1.5258;-3.7157,1.0549,-.6111;-.6005,-.7643,.6012;-4.7353,1.8272,-.2228;1.773,-1.0971,.581;-5.3213,2.8476,-1.1521;-5.3877,1.7581,1.1238;2.6622,-2.01,-.2521;2.5469,.1922,.7085;3.7825,.0762,.2007;3.9672,-1.2606,-.3752;1.9471,1.3827,1.354;4.8612,1.1175,.1781;4.5897,2.1667,-.7972;4.3496,3.0332,-1.5948;-3.0684,.1673,1.2759;-1.464,-.304,-1.3218;-2.5887,-3.3836,.5897;-4.1891,-2.7543,.9646;-2.7896,-2.1511,1.8349;-3.4505,-1.1009,-2.3183;-4.7013,-1.9518,-1.4174;-3.2126,-2.7831,-1.8629;-3.338,1.1895,-1.6209;1.5865,-1.516,1.5725;2.2458,-2.1709,-1.2495;2.816,-2.991,.1985;-6.3785,2.6443,-1.3437;-5.2751,3.8493,-.7161;-4.8054,2.8763,-2.1121;-5.3225,2.7213,1.637;-6.4537,1.5383,1.0191;-4.9609,1.0011,1.7797;1.1135,1.764,.7587;2.6635,2.1934,1.4737;1.5435,1.1296,2.3362;4.9767,1.5664,1.1681;5.8191,.6478,-.0577;4.1379,3.807,-2.2977; 0.000000 2.242128 0.000000 4.592669 6.299893 0.000000 3.580890 3.157247 8.021280 0.000000 3.696058 2.999377 8.276747 1.499020 0.000000 2.307760 2.394715 6.846256 1.520815 1.513602 0.000000 4.119925 3.137282 8.344071 1.508660 2.583924 2.632962 0.000000 4.497244 4.577557 8.634906 1.509212 2.594811 2.565140 2.517389 0.000000 4.694990 4.331421 9.129097 2.608399 1.479630 2.574870 3.869739 3.026533 0.000000 1.336673 1.207627 5.851554 2.619424 2.593394 1.474091 3.072875 3.844892 3.805736 0.000000 5.922363 5.274378 10.359204 3.682380 2.514581 3.836373 4.717712 4.037683 1.336680 4.948882 0.000000 1.429842 2.728977 3.575664 4.851591 4.955492 3.665649 5.109031 5.837364 6.014837 2.396798 7.180219 0.000000 7.017355 6.635522 11.266440 4.948960 3.877684 5.021035 6.096890 4.989515 2.466673 6.197266 1.499407 8.300235 0.000000 6.594027 5.437122 11.112919 4.193182 3.063765 4.556813 4.804054 4.796175 2.509891 5.436233 1.497916 7.727990 2.524139 0.000000 2.417685 4.076969 2.426793 5.695254 6.069526 4.634934 5.923928 6.414050 7.085199 3.595120 8.333520 1.522581 9.388428 8.993979 0.000000 2.415376 3.528102 3.461966 5.852040 5.612798 4.476057 6.282670 6.864763 6.458008 3.291280 7.521353 1.509112 8.510109 8.098269 2.405378 0.000000 3.397129 4.798394 2.390391 6.960565 6.822936 5.587998 7.406076 7.837600 7.605233 4.480755 8.706169 2.357797 9.611956 9.368687 2.410896 1.340868 0.000000 3.465975 5.125250 1.211819 6.973489 7.146546 5.752924 7.313441 7.696441 8.027727 4.697158 9.235310 2.399073 10.186146 9.943484 1.509909 2.302651 1.467247 0.000000 3.031377 3.434990 4.860457 5.900249 5.297388 4.496436 6.404041 7.043768 6.002995 3.415635 6.880226 2.603312 7.826611 7.347942 3.821226 1.481166 2.530975 3.749427 0.000000 4.770758 6.064141 2.998749 8.272702 7.977460 6.835765 8.796518 9.139971 8.613356 5.792250 9.631010 3.821481 10.413740 10.312304 3.847381 2.548216 1.499503 2.600180 3.153583 0.000000 5.116298 6.568797 3.877430 8.418034 7.989063 6.918426 9.166889 9.160607 8.381530 6.122423 9.348769 4.526104 9.940673 10.168792 4.632233 3.215385 2.453096 3.508891 3.496507 1.458010 0.000000 5.662025 7.169875 4.820542 8.707312 8.180540 7.196918 9.615391 9.337060 8.362480 6.614119 9.266712 5.332177 9.682852 10.189766 5.484888 4.077469 3.505558 4.479990 4.146225 2.659764 1.201824 0.000000 3.993183 2.665893 8.540623 2.177272 1.085374 2.194221 2.679407 3.484121 2.183471 2.722803 2.789281 5.051781 4.260880 2.816520 6.317822 5.643924 6.935299 7.366427 5.161186 8.061377 8.181735 8.454610 0.000000 2.411828 3.273504 6.613871 2.202504 2.215408 1.084762 3.504307 2.649657 2.724351 2.157609 4.056017 3.837705 4.984022 5.062445 4.591283 4.522793 5.476129 5.595448 4.651922 6.654212 6.559473 6.708941 3.089390 0.000000 4.065410 3.437019 7.898916 2.158699 3.454206 3.068799 1.092276 2.821356 4.734148 3.288436 5.693908 4.924710 7.023447 5.878448 5.492459 6.258991 7.260399 6.958293 6.623843 8.713806 9.179245 9.699859 3.648296 3.795047 0.000000 5.193875 4.120575 9.418167 2.136504 3.097288 3.515073 1.092009 2.716774 4.149291 4.119522 4.764293 6.200044 6.094535 4.671541 6.998187 7.356741 8.493622 8.399498 7.410778 9.875107 10.217017 10.628043 3.144677 4.319426 1.760082 0.000000 4.051379 2.520436 8.246481 2.182189 2.727802 2.859812 1.087796 3.477136 4.137515 2.870135 4.883352 4.847754 6.349736 4.747350 5.839324 5.936199 7.129092 7.164634 5.929211 8.483147 8.945702 9.466167 2.401118 3.890224 1.763520 1.755009 0.000000 4.567785 4.993830 8.581521 2.178401 2.787401 2.688243 3.475978 1.089443 2.762665 4.093795 3.823004 5.974227 4.522184 4.875860 6.516174 6.841228 7.748983 7.669655 6.984820 8.957541 8.811080 8.857543 3.830511 2.360964 3.796047 3.749198 4.334644 0.000000 5.506186 5.300093 9.707574 2.149990 3.043350 3.445631 2.810248 1.092149 3.265184 4.722403 3.963432 6.829397 4.846488 4.548780 7.455315 7.851884 8.871572 8.758219 7.937242 10.168915 10.181750 10.334410 3.796164 3.633739 3.246772 2.565151 3.777806 1.760704 0.000000 4.561356 4.887473 8.331900 2.150870 3.484366 3.074535 2.738667 1.091805 4.068227 4.119475 5.124798 5.802719 6.054476 5.854350 6.140432 6.973953 7.833558 7.488686 7.370506 9.195991 9.301153 9.544012 4.310215 3.081567 2.600938 2.991453 3.775195 1.758967 1.762343 0.000000 4.644406 4.797203 8.841060 2.986767 2.186076 2.714686 4.431344 3.032836 1.086556 4.031012 2.076950 6.016619 2.627268 3.472431 6.936336 6.407261 7.433637 7.805194 6.067903 8.394552 8.030033 7.905679 3.083710 2.414965 5.134339 4.791927 4.837700 2.396818 3.430356 3.981941 0.000000 2.075474 2.353522 4.190068 4.924164 5.063874 3.939759 4.874140 6.067949 6.284162 2.508251 7.373260 1.092342 8.612916 7.717501 2.174916 2.141727 3.039638 3.086475 2.929282 4.427602 5.310112 6.193672 4.958749 4.376191 4.678217 5.938050 4.429711 6.378210 6.976023 6.036380 6.462832 0.000000 2.437749 4.421221 2.809222 5.402272 5.902668 4.399535 5.789677 5.883821 6.808312 3.674892 8.110148 2.174267 9.080530 8.907256 1.092680 3.083567 3.084410 2.134504 4.415360 4.437533 4.951046 5.623815 6.331310 4.153680 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1.094694 4.128669 4.131295 5.382218 5.928157 6.280494 6.307062 6.363925 7.069345 7.997484 7.726306 7.352607 9.368480 9.544753 9.838634 4.317537 3.089834 2.569233 3.044100 3.768116 1.766500 1.769989 0.000000 4.827900 4.922083 9.137908 2.890483 2.182121 2.808542 4.330569 2.855372 1.086969 4.164560 2.081323 6.214389 2.636332 3.489133 7.165837 6.599059 7.667744 8.063956 6.183642 8.654186 8.497393 8.543092 3.113048 2.572435 5.036161 4.623222 4.782388 2.232285 3.196482 3.833215 0.000000 2.075536 2.323120 4.200128 4.965040 5.044904 3.935614 4.923809 6.132449 6.242765 2.498063 7.138311 1.091078 8.423223 7.266555 2.189573 2.151641 3.050737 3.093054 2.934932 4.449626 5.421541 6.355703 4.878180 4.369525 4.805833 5.980203 4.396176 6.441714 7.032684 6.109710 6.606107 0.000000 2.445459 4.456275 2.833747 5.597622 5.996956 4.484498 6.013277 6.130365 6.881113 3.725419 8.019795 2.169289 9.012411 8.662520 1.093411 3.067522 3.069091 2.135261 4.390759 4.423012 4.837555 5.446445 6.359894 4.219718 5.613524 7.082763 6.014993 6.119509 7.204025 5.809917 6.762287 2.983351 0.000000 3.142834 4.419410 2.748004 6.201445 6.662647 5.251918 6.203243 6.962759 7.784118 4.140113 8.870888 2.208973 10.035098 9.268762 1.091059 3.266355 3.240988 2.164464 4.640448 4.614187 5.484422 6.358102 6.780524 5.323443 5.705742 7.265944 5.987278 7.192502 7.961310 6.595626 7.865264 2.395100 1.769564 0.000000 7.810648 7.281612 12.102747 5.604628 4.538504 5.806857 6.644229 5.668627 3.205184 6.928621 2.156322 9.043047 1.097011 2.794073 10.216837 9.139689 10.284821 10.972975 8.277796 11.035658 10.818052 10.774217 4.825049 5.857452 7.605158 6.510664 6.879001 5.270617 5.414389 6.747337 3.406698 9.281821 9.965299 10.936919 0.000000 7.200177 6.889151 11.157432 5.838604 4.538148 5.569882 7.007104 6.128130 3.207038 6.495440 2.155888 8.312643 1.097080 2.791519 9.502937 8.147080 9.212033 10.049871 7.175251 9.786016 9.466922 9.358455 4.785578 5.507301 7.938782 7.135993 7.096343 5.605822 6.180166 7.176099 3.409574 8.654302 9.304072 10.332070 1.757372 0.000000 6.843585 6.821469 10.921589 5.059165 4.089746 4.990197 6.374308 4.943754 2.611851 6.202750 2.171376 8.136346 1.092763 3.483387 9.155472 8.222204 9.251193 9.858369 7.527806 9.992989 9.635016 9.488737 4.696678 4.740920 7.194197 6.462600 6.728201 4.265839 4.955682 5.948969 2.298042 8.556393 8.776897 9.947681 1.774392 1.774306 0.000000 6.574701 5.523556 10.664105 5.309271 3.851542 5.082599 6.035444 6.164815 3.240570 5.590801 2.148310 7.457373 2.784622 1.096807 8.870600 7.311751 8.541392 9.468796 6.156803 9.186749 9.240771 9.446783 3.472553 5.499069 7.071438 6.167441 5.757867 6.061300 6.224249 7.195274 4.115727 7.494553 8.949431 9.562367 3.139789 2.596529 3.787905 0.000000 7.246354 6.014866 11.657388 5.059801 3.859461 5.349361 5.620239 5.716280 3.242573 6.097309 2.147197 8.272043 2.777757 1.096768 9.640173 8.410425 9.695405 10.451180 7.417848 10.513428 10.625190 10.854615 3.534681 5.856825 6.705251 5.441590 5.498024 5.759305 5.472150 6.776439 4.116597 8.220080 9.643601 10.222335 2.591856 3.126417 3.783781 1.756386 0.000000 5.745519 4.319069 10.109412 4.012268 2.719229 4.080003 4.452653 5.056274 2.722043 4.547650 2.188145 6.656183 3.494123 1.090169 8.072822 6.830295 8.149312 8.890784 5.873229 9.033484 9.300509 9.671650 2.050081 4.772478 5.518203 4.532180 4.108614 5.239265 5.076916 6.024684 3.797719 6.522130 8.184532 8.612391 3.801511 3.803230 4.339511 1.769260 1.767946 0.000000 2.745219 3.144170 5.487034 5.091644 4.269729 3.657725 5.798376 6.205275 4.773187 2.900947 5.275619 2.883282 6.247728 5.457688 4.172418 2.126175 3.256324 4.330458 1.095617 3.970715 4.256082 4.813321 4.173807 3.769881 6.213728 6.723227 5.364884 6.069272 7.050645 6.662103 5.143700 3.329990 4.493475 5.051831 7.236844 6.134462 6.437851 5.296759 6.546790 5.089926 0.000000 4.027422 4.443447 5.137219 6.804516 6.007245 5.378093 7.375903 7.942863 6.492054 4.426583 6.860235 3.534175 7.740784 6.876810 4.562601 2.151210 2.737879 4.154216 1.090121 2.831423 3.299437 4.051840 5.796928 5.466047 7.717952 8.321928 6.826390 7.810244 8.804946 8.335476 6.866906 3.904613 5.116320 5.398723 8.727455 7.460328 7.971765 6.526752 7.948418 6.499679 1.771980 0.000000 3.366786 2.985179 5.481710 5.778945 5.081849 4.543100 6.060885 7.102222 5.885381 3.365855 6.316438 2.876637 7.465333 6.139910 4.247384 2.128568 3.253919 4.348424 1.095118 3.946721 4.754743 5.615394 4.658107 4.964324 6.419762 6.981210 5.359665 7.201808 7.891991 7.481041 6.448975 2.783448 4.935063 4.860383 8.354047 7.365624 7.815013 5.971477 7.161003 5.521149 1.756291 1.781825 0.000000 5.194405 6.061918 3.947388 8.551866 8.003357 7.094568 9.028251 9.597539 8.576999 5.998516 9.076511 4.207048 9.920629 9.178282 4.541970 2.787196 2.148226 3.441468 2.953664 1.093843 2.097174 3.201854 7.869282 7.056884 9.146450 10.056067 8.503016 9.460277 10.557802 9.790516 8.820953 4.636474 5.211278 5.247971 10.942527 9.642985 10.037635 8.849376 10.254965 8.770204 3.836950 2.325040 3.531867 0.000000 5.557202 6.816167 2.663902 9.158088 8.863241 7.723828 9.594239 10.065201 9.518800 6.617673 10.197551 4.431094 11.050772 10.454388 4.148712 3.370252 2.128360 2.702497 4.173636 1.095153 2.092651 3.197496 8.854089 7.575941 9.518044 10.670904 9.169844 9.928864 11.094195 10.076194 9.630913 4.955218 4.755889 4.715969 12.097576 10.870691 11.039046 10.240308 11.540426 10.022337 4.998656 3.841761 4.795315 1.760270 0.000000 6.549712 8.236668 5.352039 9.500891 8.944419 7.994493 10.507981 10.011556 8.951821 7.567759 9.465592 6.303999 9.759984 10.104096 6.227566 5.199176 4.519987 5.212520 5.420634 3.733135 2.269884 1.066188 9.269374 7.388747 10.631018 11.491495 10.376279 9.438419 11.003419 10.212551 8.725859 7.250795 6.134367 7.211634 10.850621 9.394474 9.488789 9.753812 11.165992 10.112293 5.485551 4.874188 6.471767 4.226351 4.220636 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6088,-.9869,-.2507;-.632,-1.1956,1.6312;5.2162,-1.3255,-.7389;-2.9709,-1.6396,-.4496;-3.0132,-.2288,.0817;-1.6962,-.7841,-.4858;-3.0901,-2.7795,.5434;-3.5834,-1.9623,-1.8002;-3.6828,.8916,-.6142;-.5655,-1.0132,.4301;-4.3709,1.8961,-.0477;1.8488,-1.1558,.4872;-4.9973,2.9754,-.8945;-4.5963,2.0653,1.4322;2.8707,-1.8959,-.3736;2.4771,.1921,.7855;3.7585,.234,.3668;4.1118,-1.0249,-.307;1.6975,1.2516,1.4768;4.7557,1.3545,.5195;4.7113,2.2965,-.5994;4.6631,3.0657,-1.5241;-3.0049,-.1806,1.1644;-1.4049,-.4358,-1.469;-2.5665,-3.6686,.1756;-4.1458,-3.0417,.6696;-2.6837,-2.5251,1.5219;-3.4307,-1.1711,-2.5358;-4.6617,-2.1227,-1.6946;-3.145,-2.8819,-2.2008;-3.5968,.8912,-1.6978;1.6296,-1.6819,1.4175;2.5347,-1.9465,-1.4129;3.0847,-2.9107,-.0348;-6.0821,3.0134,-.7358;-4.6079,3.9623,-.6156;-4.8124,2.8236,-1.9608;-4.1906,3.0266,1.7702;-5.6709,2.0889,1.6504;-4.1486,1.2784,2.0396;.8053,1.5013,.8921;2.2772,2.163,1.6239;1.3436,.8881,2.4473;4.5804,1.8941,1.4546;5.7606,.9235,.5809;4.6236,3.7456,-2.3444; 0.4321402 0.1276564 0.1104842 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= 643 642 642 643 643 MxSgAt= 46 MxSgA2= 46. 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= 628 RedAO= T EigKep= 1.63D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.77D-07 NBFU= 627 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= 641 641 641 641 641 MxSgAt= 46 MxSgA2= 46. 1 -2.02480204e+00 5.71680747e-01 4.03669735e-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 8 8 8 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 0.002187287 -0.000687588 -0.012168455 -0.000733083 -0.001158566 0.015727826 0.015091373 -0.007195800 -0.007138609 -0.003546643 -0.006024874 -0.000247222 -0.004697483 0.006442306 0.004064264 0.008040595 0.001956906 -0.003721433 -0.000392467 -0.002502543 0.003331808 -0.001153858 -0.001029446 -0.004268449 0.002396663 -0.000098123 -0.001744644 -0.010218667 0.002444385 -0.006186197 -0.000537582 0.000890618 -0.000048132 0.007748696 -0.002648602 0.005412133 -0.000937342 0.002267593 -0.002419493 -0.000810679 -0.001057967 0.003615903 -0.001560326 -0.005818693 -0.000881061 -0.003382248 0.002579877 0.003788222 0.003100897 -0.001470705 -0.000730107 -0.009839097 0.006222168 0.004307479 -0.000253558 0.003108414 0.001754849 0.003268963 0.001529857 0.000291883 0.001215102 0.000758258 0.000531645 -0.000835993 0.003216379 -0.002750913 0.001038870 -0.000590836 -0.000367250 0.001234046 -0.000307454 0.001077967 0.001332728 -0.001606793 -0.000999697 -0.002281628 -0.000378236 -0.000380431 0.001834423 0.001686032 0.000783119 0.000059491 0.001246641 -0.000591786 -0.002093383 -0.000149413 0.000761862 0.001059362 -0.002024091 -0.000155607 0.000144133 -0.000253816 -0.000675287 -0.002412907 0.000842422 -0.000412739 -0.000381122 0.001081923 -0.000433271 0.000905176 -0.000801225 0.000343922 -0.002431531 -0.000664420 0.000055060 0.000131117 0.002057194 0.001402461 0.000998815 -0.000204908 -0.001634867 0.000179061 0.002292860 0.000642490 -0.002241012 -0.000286107 -0.000636862 0.000738432 -0.001033790 0.000526295 -0.002123123 -0.000572945 -0.001362414 0.001437262 0.000845192 -0.000373867 -0.001299903 -0.001509277 0.001366382 -0.000642773 0.000790680 0.001293483 0.000571560 -0.001673965 -0.000817298 0.000092357 -0.000509522 0.000067040 0.015727826 0.003450506 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -964.392327198986 -964.392328095280 -0.000000896294 -964.392328098874 -0.000000003593 -964.392328102504 -0.000000003630 -964.392328103227 -0.000000000724 -964.392328103166 0.000000000061 -964.392328103001 0.000000000165 -964.392328103035 -0.000000000034 -964.392328103 8 9.601055500750e+02 -5.713461677440e+03 2.054491393813e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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) PT68386.400S Fri Sep 6 10:57:28 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 O O O 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 0.174065 -0.325578 -0.416651 0.415317 0.439773 -0.010897 -0.608339 -0.612347 -0.014485 -0.451055 -0.026629 -0.631704 -0.634289 -0.787723 -0.708711 0.458886 0.702600 0.234743 -0.667306 -0.300205 0.724878 -1.165098 0.170804 0.178804 0.155416 0.157336 0.162394 0.148384 0.155306 0.158452 0.135270 0.231654 0.228900 0.219855 0.156810 0.154491 0.146563 0.159646 0.159980 0.146697 0.202618 0.180172 0.195307 0.210970 0.197326 0.197603 -0.00000 -19.17567 -19.12082 -19.11889 -10.31190 -10.26731 -10.24570 -10.21228 -10.20312 -10.19926 -10.19379 -10.18795 -10.18523 -10.18282 -10.18015 -10.17673 -10.17184 -10.16621 -10.16204 -10.15820 -10.15705 -10.15654 -10.15534 -1.11403 -1.05105 -1.02983 -0.88560 -0.87591 -0.80773 -0.80541 -0.76477 -0.74742 -0.73594 -0.71466 -0.69230 -0.68760 -0.68543 -0.67594 -0.63206 -0.57986 -0.56904 -0.55591 -0.54483 -0.53626 -0.52224 -0.49973 -0.49272 -0.48029 -0.47787 -0.47084 -0.46658 -0.45616 -0.45224 -0.44098 -0.43090 -0.42821 -0.42399 -0.42075 -0.41915 -0.40564 -0.40369 -0.39786 -0.39652 -0.38822 -0.38126 -0.37965 -0.37665 -0.37523 -0.36828 -0.36392 -0.35985 -0.35221 -0.32841 -0.32020 -0.31536 -0.29527 -0.28914 -0.28366 -0.28137 -0.27273 -0.26366 -0.22771 -0.06284 -0.01661 0.00089 0.00880 0.01509 0.01682 0.01879 0.02049 0.02327 0.02827 0.03346 0.03492 0.03870 0.04299 0.04343 0.04938 0.05047 0.05269 0.05673 0.05829 0.06044 0.06411 0.06660 0.07148 0.07345 0.07548 0.07724 0.07929 0.08337 0.08980 0.09029 0.09506 0.09687 0.10377 0.10480 0.10891 0.11089 0.11350 0.11804 0.12068 0.12375 0.12654 0.13066 0.13372 0.13612 0.14047 0.14210 0.14252 0.14530 0.14639 0.15232 0.15480 0.15783 0.16066 0.16899 0.17015 0.17114 0.17414 0.17795 0.18065 0.18231 0.18349 0.18590 0.19204 0.19416 0.19619 0.19799 0.19856 0.20073 0.20563 0.20738 0.20888 0.21496 0.21782 0.21934 0.22096 0.22404 0.22543 0.22853 0.23116 0.23403 0.23656 0.23772 0.24014 0.24540 0.24612 0.24901 0.25117 0.25492 0.25709 0.25852 0.26242 0.26443 0.26953 0.27487 0.27597 0.27746 0.28047 0.28253 0.28605 0.29054 0.29121 0.29432 0.29718 0.29895 0.30077 0.30734 0.31146 0.31266 0.31374 0.31729 0.32182 0.33059 0.33474 0.33519 0.34155 0.34768 0.34902 0.35480 0.35929 0.36444 0.36823 0.37287 0.37821 0.38707 0.38897 0.39329 0.39947 0.40288 0.40795 0.42196 0.42732 0.43062 0.43646 0.44045 0.45202 0.45279 0.45922 0.46326 0.46874 0.47946 0.48277 0.49111 0.49751 0.50349 0.51121 0.52100 0.52824 0.53115 0.53437 0.54681 0.55512 0.56355 0.56773 0.57073 0.57614 0.57939 0.58123 0.58551 0.59268 0.60140 0.60605 0.61180 0.61729 0.62042 0.62296 0.63028 0.63221 0.63673 0.63978 0.64716 0.65611 0.65928 0.66186 0.66360 0.66559 0.66932 0.67725 0.67845 0.68198 0.68612 0.68900 0.69650 0.69817 0.70073 0.70224 0.70811 0.71403 0.71856 0.72378 0.72684 0.72980 0.73221 0.73573 0.74166 0.74204 0.74398 0.74976 0.75226 0.76310 0.76585 0.77004 0.77413 0.78224 0.78485 0.78908 0.79168 0.79918 0.81587 0.82169 0.82766 0.84084 0.84710 0.85526 0.85621 0.86660 0.88618 0.89293 0.90433 0.91304 0.92144 0.93355 0.93682 0.94938 0.95459 0.97550 0.98434 0.99060 1.00610 1.01274 1.02387 1.03013 1.04070 1.05059 1.05659 1.06988 1.08829 1.09422 1.09688 1.10304 1.11279 1.14206 1.14513 1.15292 1.17200 1.18139 1.18797 1.19620 1.20088 1.21249 1.21990 1.23012 1.23873 1.24833 1.25812 1.26982 1.27251 1.28887 1.29565 1.31519 1.32338 1.33180 1.34975 1.35950 1.36414 1.37472 1.38215 1.38272 1.40862 1.41012 1.41901 1.42687 1.43959 1.45059 1.45603 1.46427 1.46481 1.47171 1.47541 1.48353 1.49023 1.49770 1.50226 1.51045 1.51864 1.52052 1.53122 1.54364 1.55629 1.55859 1.56251 1.57018 1.58659 1.58794 1.59109 1.59661 1.60340 1.60544 1.60961 1.61305 1.62093 1.62299 1.63337 1.64409 1.65153 1.65635 1.66164 1.66692 1.67146 1.67877 1.69149 1.69872 1.70261 1.70825 1.71584 1.72016 1.72614 1.72824 1.73593 1.73821 1.74522 1.75273 1.75465 1.76301 1.77741 1.78273 1.78689 1.79106 1.80863 1.82500 1.83387 1.84120 1.85491 1.86239 1.87040 1.87582 1.88677 1.89925 1.90181 1.90660 1.91196 1.92717 1.93421 1.95075 1.96357 1.97542 1.99214 1.99925 2.00915 2.01663 2.02856 2.03433 2.03786 2.04407 2.06119 2.06257 2.06778 2.09204 2.09506 2.10052 2.11122 2.12089 2.14291 2.14596 2.15720 2.16552 2.18076 2.19029 2.19094 2.21904 2.22245 2.24165 2.24655 2.26038 2.28821 2.31105 2.32226 2.33108 2.33560 2.34821 2.36687 2.38329 2.39183 2.41014 2.42913 2.44128 2.45151 2.46197 2.47540 2.48223 2.48426 2.48888 2.49817 2.50929 2.51731 2.52200 2.53269 2.54343 2.54952 2.55154 2.55686 2.56557 2.56591 2.57108 2.58513 2.59552 2.60491 2.61267 2.62159 2.62930 2.63647 2.63779 2.64475 2.65429 2.65852 2.66608 2.66797 2.68341 2.69495 2.70261 2.71930 2.72539 2.72949 2.73826 2.74945 2.75759 2.77524 2.78101 2.78508 2.79586 2.81329 2.83682 2.84324 2.85610 2.86342 2.86787 2.87359 2.87817 2.88265 2.88727 2.89433 2.90113 2.91338 2.92105 2.93614 2.94786 2.95106 2.97078 2.97969 2.99828 3.00885 3.02005 3.02307 3.05429 3.05558 3.07650 3.08616 3.08979 3.10870 3.11690 3.12782 3.14847 3.16244 3.16988 3.18954 3.21278 3.22274 3.24406 3.25205 3.26368 3.28493 3.30955 3.32927 3.35201 3.36192 3.36864 3.37701 3.45978 3.49739 3.52315 3.54146 3.58350 3.61785 3.65430 3.66432 3.68452 3.70249 3.76059 3.76753 3.80015 3.80961 3.82013 3.82866 3.83400 3.83987 3.84389 3.85214 3.85485 3.86138 3.89524 3.92580 4.04597 4.09630 4.14449 4.15607 4.17034 4.22222 4.26799 4.28029 4.31070 4.40184 4.40972 4.52932 4.57270 4.59664 5.07239 5.10204 5.13404 5.21515 5.29976 5.39073 5.66155 5.73234 5.90767 23.55257 23.64627 23.69796 23.80789 23.82840 23.85749 23.88518 23.88854 23.90587 23.94015 23.94864 23.97388 23.99019 23.99584 23.99657 24.02654 24.20723 24.24765 25.12899 49.92722 50.01917 50.02741 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 O O O 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 0.142910 -0.314358 -0.415479 0.363639 0.618144 -0.024024 -0.580067 -0.586067 -0.277791 -0.573151 0.183795 -0.437218 -0.640783 -0.789057 -0.736530 0.428882 0.776014 0.145184 -0.685528 -0.253701 0.649818 -1.215035 0.163964 0.183061 0.155725 0.159106 0.159060 0.149062 0.159283 0.161054 0.131509 0.234466 0.232039 0.218539 0.158600 0.156241 0.148651 0.161898 0.162823 0.151446 0.200219 0.175901 0.200656 0.195403 0.201674 0.200022 -0.00000 -2.21785383e+00 7.02646073e-01 3.60799992e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6372 1.7859 0.9171 5.9841 -158.4768 -127.6623 -131.5522 5.8745 16.3189 1.5871 -19.2464 11.5681 7.6783 5.8745 16.3189 1.5871 -265.4793 -12.4774 -12.0273 -17.9821 58.4282 76.3462 8.0698 18.7171 -8.9316 -21.9328 -11484.7467 -2599.8268 -933.0594 187.4835 357.9407 -38.6055 -53.5408 -0.9536 -18.9344 -2156.0908 -1815.9620 -551.0725 -62.9734 -35.9112 51.4714 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -964.3923281 2.909E-9 2.597E-6 -14.1355298,8.7404029,5.3951268,5.1753307,11.9584901,0.9377147 C01 [X(C19H24O3)] -2.2153134 0.7257103 0.3293855 -0.000000276 0.000001750 -0.000003427 0.000000458 0.000001941 -0.000008093 -0.000002843 0.000002587 0.000004431 0.000001681 -0.000000645 -0.000000077 0.000002923 -0.000005655 0.000001073 -0.000000175 0.000006254 -0.000005189 0.000000799 -0.000000272 -0.000006017 0.000000640 -0.000000311 -0.000000557 -0.000001359 -0.000001664 -0.000002226 -0.000002166 -0.000004395 0.000012472 -0.000000379 0.000002411 -0.000002314 0.000004601 0.000002198 0.000000332 0.000002493 -0.000002390 0.000000138 -0.000002152 -0.000002974 -0.000004670 -0.000000712 -0.000000011 0.000004912 -0.000004667 -0.000001882 0.000002510 0.000002536 0.000003013 0.000003718 0.000006735 -0.000001453 -0.000000456 0.000000002 -0.000001240 -0.000001571 -0.000004277 0.000000243 0.000001186 0.000001315 0.000001641 0.000004321 -0.000000338 0.000002109 0.000003527 -0.000001386 -0.000000555 -0.000001744 -0.000000071 0.000000362 -0.000000182 0.000000765 -0.000000573 -0.000001853 -0.000000397 -0.000001693 -0.000002187 -0.000001394 -0.000001286 -0.000000824 0.000001936 0.000000021 -0.000002674 0.000000880 -0.000000296 -0.000003677 0.000001618 -0.000000644 -0.000002809 0.000001408 -0.000000264 -0.000001677 -0.000000971 0.000000145 0.000001513 0.000001321 0.000001527 0.000000485 -0.000000021 0.000000137 -0.000000050 -0.000000865 -0.000000938 -0.000002539 -0.000000805 0.000000019 -0.000001523 0.000000167 -0.000000092 -0.000002335 -0.000001561 -0.000000561 -0.000001076 -0.000001531 -0.000001897 -0.000000918 -0.000000769 -0.000000754 -0.000000719 -0.000001373 -0.000000052 0.000002226 -0.000001711 0.000001005 0.000002742 -0.000000947 0.000000435 0.000002905 -0.000000237 0.000000947 0.000004066 0.000000269 0.000001884 0.000004913 0.000000840 0.000001868 0.000003914 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4754,-.985,-.1957;-.7519,-1.0683,1.7047;5.0792,-1.3566,-.6935;-3.1056,-1.6482,-.3253;-3.1443,-.2053,.1118;-1.8313,-.7974,-.4272;-3.2175,-2.7199,.7417;-3.7277,-2.0594,-1.6472;-3.819,.8668,-.652;-.694,-.9658,.4937;-4.5032,1.9068,-.1483;1.7206,-1.1051,.5428;-5.1358,2.9278,-1.0602;-4.718,2.1736,1.3187;2.7364,-1.9008,-.2744;2.3509,.2594,.7468;3.6292,.2731,.3171;3.9778,-1.0278,-.2745;1.5761,1.3626,1.372;4.6273,1.4009,.3881;4.5748,2.2668,-.7903;4.5199,2.9731,-1.7635;-3.1283,-.0856,1.1888;-1.5471,-.515,-1.4333;-2.6964,-3.6315,.4299;-4.2722,-2.9728,.8926;-2.8042,-2.4014,1.6983;-3.5804,-1.3187,-2.4346;-4.8052,-2.2121,-1.5235;-3.2921,-3.0036,-1.9892;-3.7408,.7947,-1.7338;1.5081,-1.5684,1.5075;2.393,-2.02,-1.3056;2.9531,-2.891,.1293;-6.2194,2.9766,-.8966;-4.7445,3.931,-.85;-4.9586,2.7058,-2.1153;-4.31,3.155,1.5895;-5.791,2.212,1.5426;-4.2659,1.4285,1.9737;.6796,1.5734,.7785;2.1566,2.2816,1.4544;1.2292,1.0643,2.367;4.4586,2.0013,1.2867;5.6327,.9746,.4707;4.4744,3.5973,-2.6267; Gaussian 16 GINC-GARGANTA ALCAMI Optimization Prallethrin_RR CONF33 octanol EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4754,-.985,-.1957;-.7519,-1.0683,1.7047;5.0792,-1.3566,-.6935;-3.1056,-1.6482,-.3253;-3.1443,-.2053,.1118;-1.8313,-.7974,-.4272;-3.2175,-2.7199,.7417;-3.7277,-2.0594,-1.6472;-3.819,.8668,-.652;-.694,-.9658,.4937;-4.5032,1.9068,-.1483;1.7206,-1.1051,.5428;-5.1358,2.9278,-1.0602;-4.718,2.1736,1.3187;2.7364,-1.9008,-.2744;2.3508,.2594,.7468;3.6292,.2731,.3171;3.9778,-1.0278,-.2745;1.5761,1.3626,1.372;4.6273,1.4009,.3881;4.5748,2.2668,-.7903;4.5199,2.9731,-1.7635;-3.1283,-.0856,1.1888;-1.5471,-.515,-1.4333;-2.6964,-3.6315,.4299;-4.2722,-2.9728,.8926;-2.8042,-2.4014,1.6984;-3.5804,-1.3187,-2.4346;-4.8052,-2.2121,-1.5235;-3.2921,-3.0036,-1.9892;-3.7408,.7947,-1.7338;1.5081,-1.5684,1.5075;2.393,-2.02,-1.3056;2.9531,-2.891,.1293;-6.2194,2.9766,-.8966;-4.7445,3.931,-.85;-4.9586,2.7058,-2.1153;-4.31,3.155,1.5895;-5.791,2.212,1.5426;-4.2659,1.4285,1.9737;.6796,1.5734,.7785;2.1566,2.2816,1.4544;1.2292,1.0643,2.367;4.4586,2.0013,1.2867;5.6327,.9746,.4707;4.4744,3.5973,-2.6267; Optimization Prallethrin_RR CONF33 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3577 1.4528 1.2167 1.2234 1.5082 1.5356 1.5164 1.5177 1.5379 1.4792 1.0838 1.473 1.0829 1.0954 1.0951 1.0897 1.091 1.0952 1.0947 1.343 1.087 1.508 1.5065 1.5274 1.5167 1.0911 1.097 1.0971 1.0928 1.0968 1.0968 1.0902 1.5177 1.0934 1.0911 1.3487 1.486 1.4709 1.5077 1.0956 1.0901 1.0951 1.4633 1.0938 1.0952 1.2037 1.0662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 118.7711 118.0532 120.0703 119.9672 115.6245 113.0269 123.746 113.1607 119.179 112.2222 116.0908 122.4004 115.0778 118.9505 116.6925 114.0868 110.652 109.3475 112.5313 107.7679 108.2253 108.1727 112.9135 110.0398 110.0383 107.9962 107.8429 107.8494 126.8729 115.6531 117.4735 123.0417 110.4322 126.5247 120.7476 125.1002 114.1522 109.9446 110.5001 108.5183 105.3273 112.4152 110.1233 110.7506 110.7118 112.2264 106.4431 108.252 108.2393 110.2311 110.1451 113.8863 106.3932 107.996 107.8817 104.1408 110.6406 114.0127 108.635 111.0814 108.2046 111.1064 120.5195 128.3654 110.1088 128.3209 121.5704 125.5736 126.0747 108.3515 109.9695 112.3338 110.1904 108.3286 106.5836 109.252 112.3917 110.3137 108.6721 109.3443 108.9075 107.0555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 1 4 1 4 -1 -1 -2 -2 179.3496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1248 180.0329 180.169 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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 -1.3365 178.2589 146.5797 -97.5788 23.2579 -142.2988 7.1384 2.8576 152.2948 -0.7892 145.3772 -141.8066 4.3598 -151.4109 90.0355 -30.1983 -80.8664 160.58 40.3462 61.0857 -57.4679 -177.7017 37.5484 -83.1966 158.0964 -31.9832 -152.7282 88.5648 -175.6723 63.5827 -55.1243 133.0822 -10.0638 -7.4755 -150.6214 142.735 -37.5505 -144.9883 34.7262 -5.8961 173.8183 134.3981 -46.024 -156.1282 23.4497 -12.0705 167.5075 179.7912 -0.287 0.0813 -179.9969 120.8826 -121.2863 -0.2237 -59.0473 58.7839 179.8465 121.1584 -121.7392 -0.3967 -58.9153 58.1871 179.5296 128.7253 12.1721 -110.0553 9.6637 -106.8895 130.883 -110.2661 133.1806 10.9532 -126.8053 54.1819 -8.1147 172.8724 113.3189 -65.694 171.4124 -8.4169 -70.6446 109.5261 48.2593 -131.57 2.8205 -177.1635 -178.2641 1.7519 -59.3132 179.9567 57.8921 121.8614 1.1312 -120.9334 -176.0995 3.7287 3.8857 -176.286 -89.3972 32.915 149.9944 90.6205 -147.0673 -29.9879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00097 0.00117 0.00129 0.00149 0.00174 0.00236 0.00243 0.00264 0.00290 0.00626 0.00830 0.01335 0.01394 0.01495 0.01875 0.01914 0.01950 0.02110 0.02246 0.02478 0.02543 0.02932 0.03022 0.03575 0.03704 0.04006 0.04021 0.04424 0.04469 0.04568 0.04654 0.04685 0.04700 0.05312 0.05460 0.05478 0.05584 0.05612 0.05782 0.05923 0.06058 0.06077 0.06291 0.06473 0.06510 0.06646 0.06736 0.08822 0.08885 0.09669 0.10049 0.11921 0.11999 0.12097 0.12250 0.12290 0.12503 0.13132 0.13156 0.13233 0.13686 0.13842 0.13981 0.14113 0.14312 0.14467 0.14631 0.14711 0.14848 0.15583 0.15805 0.16107 0.17053 0.17447 0.17618 0.17976 0.18823 0.18884 0.19668 0.20520 0.20762 0.21261 0.22300 0.23035 0.23266 0.23476 0.25588 0.25901 0.26831 0.27871 0.28370 0.30014 0.30909 0.31572 0.31846 0.31856 0.32069 0.32237 0.32294 0.32357 0.32470 0.32732 0.32769 0.32850 0.32987 0.33102 0.33191 0.33330 0.33497 0.33524 0.33741 0.33994 0.34015 0.34175 0.34230 0.34444 0.34524 0.34720 0.34760 0.35076 0.35142 0.35574 0.35638 0.37851 0.38503 0.40335 0.45736 0.54028 0.61017 0.76701 0.79922 1.07896 Angle between quadratic step and forces= 75.58 degrees. 1 2 0.00037424 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.56562 2.74533 2.29920 2.31183 2.85001 2.90189 2.86565 2.86806 2.90617 2.79527 2.04799 2.78363 2.04645 2.06996 2.06937 2.05916 2.06169 2.06968 2.06867 2.53782 2.05407 2.84970 2.84684 2.88631 2.86618 2.06184 2.07305 2.07318 2.06502 2.07266 2.07259 2.06012 2.86796 2.06625 2.06180 2.54871 2.80813 2.77969 2.84922 2.07042 2.06003 2.06947 2.76524 2.06706 2.06954 2.27466 2.01480 2.07295 2.06042 2.09562 2.09382 2.01803 1.97269 2.15977 1.97503 2.08007 1.95865 2.02617 2.13629 2.00849 2.07608 2.03667 1.99119 1.93124 1.90847 1.96404 1.88090 1.88889 1.88797 1.97071 1.92056 1.92053 1.88489 1.88221 1.88233 2.21435 2.01853 2.05030 2.14748 1.92741 2.20827 2.10744 2.18341 1.99233 1.91889 1.92859 1.89400 1.83831 1.96202 1.92201 1.93296 1.93228 1.95872 1.85778 1.88935 1.88913 1.92390 1.92239 1.98769 1.85691 1.88489 1.88289 1.81760 1.93104 1.98990 1.89604 1.93874 1.88853 1.93917 2.10346 2.24040 1.92176 2.23962 2.12180 2.19167 2.20042 1.89109 1.91933 1.96059 1.92318 1.89069 1.86024 1.90681 1.96161 1.92534 1.89669 1.90842 1.90079 1.86847 3.13024 3.14377 3.14217 3.14454 -0.02333 3.11120 2.55830 -1.70307 0.40593 -2.48358 0.12459 0.04987 2.65805 -0.01377 2.53731 -2.47499 0.07609 -2.64262 1.57142 -0.52706 -1.41139 2.80265 0.70417 1.06615 -1.00300 -3.10148 0.65534 -1.45205 2.75930 -0.55821 -2.66561 1.54575 -3.06606 1.10973 -0.96210 2.32272 -0.17565 -0.13047 -2.62884 2.49120 -0.65538 -2.53052 0.60609 -0.10291 3.03370 2.34569 -0.80327 -2.72495 0.40928 -0.21067 2.92356 3.13795 -0.00501 0.00142 -3.14154 2.10980 -2.11684 -0.00390 -1.03057 1.02597 3.13891 2.11461 -2.12475 -0.00692 -1.02827 1.01556 3.13338 2.24668 0.21244 -1.92083 0.16866 -1.86557 2.28434 -1.92451 2.32444 0.19117 -2.21317 0.94565 -0.14163 3.01719 1.97779 -1.14658 2.99171 -0.14690 -1.23298 1.91159 0.84228 -2.29633 0.04923 -3.09209 -3.11130 0.03058 -1.03521 3.14084 1.01041 2.12688 0.01974 -2.11069 -3.07352 0.06508 0.06782 -3.07677 -1.56027 0.57448 2.61790 1.58163 -2.56681 -0.52339 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00001 -0.00006 -0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00004 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00009 0.00010 -0.00002 -0.00001 -0.00002 -0.00003 -0.00005 -0.00003 -0.00005 0.00005 -0.00002 0.00005 -0.00003 0.00014 0.00014 0.00015 0.00012 0.00012 0.00013 0.00014 0.00014 0.00015 0.00014 0.00014 0.00014 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 0.00011 0.00002 0.00009 0.00000 0.00011 0.00009 0.00010 0.00008 0.00012 0.00010 -0.00027 -0.00026 -0.00027 -0.00026 -0.00019 -0.00018 0.00003 -0.00001 0.00005 0.00001 0.00002 0.00002 0.00003 0.00005 0.00005 0.00006 0.00040 0.00040 0.00041 0.00036 0.00036 0.00038 0.00012 0.00017 0.00017 0.00010 0.00015 0.00015 0.00011 0.00016 0.00016 -0.00007 -0.00000 -0.00006 0.00000 -0.00007 -0.00000 -0.00010 -0.00011 -0.00014 -0.00015 -0.00015 -0.00015 -0.00001 0.00001 -0.00008 -0.00006 0.00054 0.00049 0.00055 0.00062 0.00057 0.00062 0.00007 0.00007 0.00005 0.00005 -0.00010 -0.00009 -0.00011 -0.00008 -0.00007 -0.00009 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00002 -0.00003 0.00003 0.00001 -0.00006 -0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00004 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00009 0.00010 -0.00002 -0.00001 -0.00002 -0.00003 -0.00005 -0.00003 -0.00005 0.00005 -0.00002 0.00005 -0.00003 0.00014 0.00014 0.00015 0.00012 0.00012 0.00013 0.00014 0.00014 0.00015 0.00014 0.00014 0.00014 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 0.00011 0.00002 0.00009 0.00000 0.00011 0.00009 0.00010 0.00008 0.00012 0.00010 -0.00027 -0.00026 -0.00027 -0.00026 -0.00019 -0.00018 0.00003 -0.00001 0.00005 0.00001 0.00002 0.00002 0.00003 0.00005 0.00005 0.00006 0.00040 0.00040 0.00041 0.00036 0.00036 0.00038 0.00012 0.00017 0.00017 0.00010 0.00015 0.00015 0.00011 0.00016 0.00016 -0.00007 -0.00000 -0.00006 0.00000 -0.00007 -0.00000 -0.00010 -0.00011 -0.00014 -0.00015 -0.00015 -0.00015 -0.00001 0.00001 -0.00008 -0.00006 0.00054 0.00049 0.00055 0.00062 0.00057 0.00062 0.00007 0.00007 0.00005 0.00005 -0.00010 -0.00009 -0.00011 -0.00008 -0.00007 -0.00009 2.56563 2.74534 2.29919 2.31182 2.85001 2.90190 2.86564 2.86806 2.90615 2.79528 2.04799 2.78364 2.04645 2.06996 2.06937 2.05917 2.06169 2.06968 2.06867 2.53782 2.05407 2.84970 2.84683 2.88631 2.86617 2.06184 2.07305 2.07318 2.06503 2.07266 2.07259 2.06012 2.86797 2.06625 2.06180 2.54871 2.80813 2.77970 2.84921 2.07041 2.06003 2.06948 2.76524 2.06706 2.06954 2.27466 2.01480 2.07294 2.06043 2.09562 2.09382 2.01805 1.97268 2.15974 1.97504 2.08004 1.95868 2.02617 2.13623 2.00848 2.07610 2.03668 1.99120 1.93125 1.90848 1.96405 1.88090 1.88889 1.88795 1.97072 1.92056 1.92053 1.88489 1.88221 1.88232 2.21437 2.01851 2.05029 2.14749 1.92740 2.20828 2.10744 2.18341 1.99233 1.91890 1.92860 1.89399 1.83831 1.96201 1.92201 1.93296 1.93230 1.95873 1.85778 1.88934 1.88913 1.92389 1.92241 1.98769 1.85691 1.88488 1.88289 1.81759 1.93102 1.98992 1.89601 1.93877 1.88852 1.93917 2.10347 2.24039 1.92176 2.23961 2.12181 2.19168 2.20042 1.89108 1.91937 1.96060 1.92316 1.89071 1.86023 1.90677 1.96162 1.92534 1.89669 1.90842 1.90079 1.86845 3.13023 3.14378 3.14216 3.14456 -0.02323 3.11131 2.55828 -1.70308 0.40591 -2.48361 0.12454 0.04984 2.65800 -0.01372 2.53729 -2.47494 0.07606 -2.64248 1.57155 -0.52691 -1.41126 2.80277 0.70431 1.06629 -1.00287 -3.10133 0.65548 -1.45191 2.75944 -0.55806 -2.66546 1.54589 -3.06592 1.10987 -0.96196 2.32283 -0.17563 -0.13038 -2.62884 2.49130 -0.65529 -2.53043 0.60616 -0.10279 3.03380 2.34542 -0.80353 -2.72523 0.40901 -0.21086 2.92338 3.13798 -0.00502 0.00147 -3.14153 2.10982 -2.11683 -0.00388 -1.03051 1.02603 3.13898 2.11501 -2.12435 -0.00651 -1.02790 1.01592 3.13376 2.24680 0.21261 -1.92066 0.16876 -1.86542 2.28449 -1.92440 2.32460 0.19133 -2.21324 0.94565 -0.14169 3.01720 1.97772 -1.14658 2.99161 -0.14701 -1.23312 1.91144 0.84214 -2.29648 0.04922 -3.09207 -3.11138 0.03052 -1.03467 3.14133 1.01095 2.12750 0.02031 -2.11006 -3.07345 0.06515 0.06787 -3.07672 -1.56038 0.57438 2.61778 1.58155 -2.56688 -0.52348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001764 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.957836e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3577 1.4528 1.2167 1.2234 1.5082 1.5356 1.5164 1.5177 1.5379 1.4792 1.0838 1.473 1.0829 1.0954 1.0951 1.0897 1.091 1.0952 1.0947 1.343 1.087 1.508 1.5065 1.5274 1.5167 1.0911 1.097 1.0971 1.0928 1.0968 1.0968 1.0902 1.5177 1.0934 1.0911 1.3487 1.486 1.4709 1.5077 1.0956 1.0901 1.0951 1.4633 1.0938 1.0952 1.2037 1.0662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 118.7711 118.0532 120.0703 119.9672 115.6245 113.0269 123.746 113.1607 119.179 112.2222 116.0908 122.4004 115.0778 118.9505 116.6925 114.0868 110.652 109.3475 112.5313 107.7679 108.2253 108.1727 112.9135 110.0398 110.0383 107.9962 107.8429 107.8494 126.8729 115.6531 117.4735 123.0417 110.4322 126.5247 120.7476 125.1002 114.1522 109.9446 110.5001 108.5183 105.3273 112.4152 110.1233 110.7506 110.7118 112.2264 106.4431 108.252 108.2393 110.2311 110.1451 113.8863 106.3932 107.996 107.8817 104.1408 110.6406 114.0127 108.635 111.0814 108.2046 111.1064 120.5195 128.3654 110.1088 128.3209 121.5704 125.5736 126.0747 108.3515 109.9695 112.3338 110.1904 108.3286 106.5836 109.252 112.3917 110.3137 108.6721 109.3443 108.9075 107.0555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 20 21 20 21 22 21 22 46 22 1 4 1 -1 -1 -2 179.3496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1248 180.0329 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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 -1.3365 178.2589 146.5797 -97.5788 23.2579 -142.2988 7.1384 2.8576 152.2948 -0.7892 145.3772 -141.8066 4.3598 -151.4109 90.0355 -30.1983 -80.8664 160.58 40.3462 61.0857 -57.4679 -177.7017 37.5484 -83.1966 158.0964 -31.9832 -152.7282 88.5648 -175.6723 63.5827 -55.1243 133.0822 -10.0638 -7.4755 -150.6214 142.735 -37.5505 -144.9883 34.7262 -5.8961 173.8183 134.3981 -46.024 -156.1282 23.4497 -12.0705 167.5075 179.7912 -0.287 0.0813 -179.9969 120.8826 -121.2863 -0.2237 -59.0473 58.7839 179.8465 121.1584 -121.7392 -0.3967 -58.9153 58.1871 179.5296 128.7253 12.1721 -110.0553 9.6637 -106.8895 130.883 -110.2661 133.1806 10.9532 -126.8053 54.1819 -8.1147 172.8724 113.3189 -65.694 171.4124 -8.4169 -70.6446 109.5261 48.2593 -131.57 2.8205 -177.1635 -178.2641 1.7519 -59.3132 179.9567 57.8921 121.8614 1.1312 -120.9334 -176.0995 3.7287 3.8857 -176.286 -89.3972 32.915 149.9944 90.6205 -147.0673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1734.5148446090 46 46 46 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 -0.0452829452 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.263828 0.000000 4.645490 6.311561 0.000000 3.644140 3.161794 8.198172 0.000000 3.715432 3.000942 8.342592 1.508163 0.000000 2.325810 2.404888 6.938122 1.535613 1.537880 0.000000 4.186412 3.119954 8.529525 1.516435 2.593313 2.642731 0.000000 4.574595 4.590507 8.886184 1.517709 2.621414 2.584066 2.530523 0.000000 4.698847 4.325020 9.171846 2.634600 1.479195 2.602158 3.894685 3.092117 0.000000 1.357666 1.216685 5.906929 2.636672 2.593838 1.473031 3.083220 3.870747 3.799562 0.000000 5.757737 5.133948 10.137532 3.824037 2.524976 3.811830 4.883813 4.310312 1.342955 4.813963 0.000000 1.452767 2.732211 3.587648 4.933648 4.966169 3.694813 5.199288 5.949061 6.000295 2.419181 6.948790 0.000000 6.895123 6.544610 11.083148 5.059864 3.893083 5.019748 6.230834 5.215317 2.479589 6.107715 1.507999 8.114447 0.000000 6.264293 5.136972 10.606384 4.461959 3.097169 4.495356 5.150752 5.262622 2.529753 5.169968 1.506481 7.266876 2.530333 0.000000 2.440735 4.096158 2.441338 5.847654 6.132413 4.701554 6.095298 6.610190 7.125722 3.637617 8.180867 1.527372 9.268486 8.643319 0.000000 2.440140 3.508196 3.482757 5.878841 5.551187 4.470481 6.315260 6.932295 6.355536 3.291861 7.105897 1.516717 8.150797 7.345726 2.420329 0.000000 3.433990 4.787378 2.404071 7.032846 6.793450 5.613955 7.484343 7.963833 7.534412 4.500693 8.307952 2.364895 9.261172 8.619203 2.423364 1.348718 0.000000 3.503589 5.127313 1.223368 7.110683 7.179833 5.815661 7.461147 7.894539 8.032592 4.734996 8.975304 2.401827 9.966038 9.402346 1.517660 2.312328 1.470947 0.000000 3.029962 3.382255 4.892018 5.819270 5.131137 4.417346 6.327913 6.996843 5.783570 3.368421 6.290138 2.607253 7.308541 6.346343 3.834957 1.486000 2.552477 3.767370 0.000000 4.824114 6.063564 2.996302 8.342882 7.940673 6.871006 8.868332 9.269439 8.526890 5.824883 9.160296 3.840897 9.987368 9.423284 3.862081 2.571799 1.507741 2.599849 3.206187 0.000000 5.266206 6.761803 3.659660 8.633153 8.155311 7.110463 9.377313 9.401137 8.510873 6.313391 9.107810 4.614404 9.736780 9.529559 4.584187 3.367272 2.468895 3.387721 3.805974 1.463301 0.000000 5.872160 7.493528 4.494942 9.031719 8.506340 7.505935 9.927383 9.662385 8.672287 6.913360 9.228316 5.457640 9.681322 9.771232 5.399359 4.286089 3.523089 4.303246 4.592463 2.666959 1.203700 0.000000 3.963847 2.622781 8.515877 2.175956 1.083750 2.190951 2.673430 3.506808 2.184625 2.680180 2.765500 4.996855 4.262451 2.765492 6.311140 5.507726 6.822888 7.316103 4.925641 7.937265 8.293832 8.750152 0.000000 2.417265 3.284185 6.720391 2.222735 2.243669 1.082936 3.518885 2.680612 2.771496 2.155142 4.031742 3.864159 4.987049 4.985632 4.648929 4.532890 5.520823 5.668437 4.598911 6.716579 6.754991 7.006024 3.091877 0.000000 4.178020 3.460693 8.179050 2.161274 3.469959 3.084693 1.095374 2.801668 4.760823 3.334634 5.854226 5.089837 7.155115 6.210940 5.745202 6.380798 7.434528 7.198712 6.639530 8.886198 9.441917 10.025308 3.651836 3.808560 0.000000 5.260760 4.084006 9.621634 2.144534 3.088861 3.525997 1.095061 2.753461 4.163402 4.121974 4.994775 6.286917 6.275095 5.183204 7.185552 7.371109 8.561502 8.556198 7.295778 9.929041 10.418991 10.941179 3.119668 4.344766 1.769488 0.000000 4.043416 2.447229 8.304168 2.180207 2.730512 2.835023 1.089663 3.487473 4.151518 2.822191 4.985743 4.846632 6.437888 4.973641 5.902592 5.878721 7.102743 7.195448 5.784543 8.449942 9.079354 9.721673 2.393248 3.866011 1.770257 1.769414 0.000000 4.644722 5.019655 8.832981 2.187024 2.813124 2.713091 3.490563 1.090998 2.830340 4.126856 4.059866 6.083744 4.726638 5.251406 6.701338 6.913161 7.879350 7.866259 6.947614 9.095668 9.059086 9.191558 3.854027 2.404725 3.786253 3.779549 4.342334 0.000000 5.581459 5.306429 9.955921 2.154568 3.075643 3.470896 2.812432 1.095225 3.348333 4.745922 4.352871 6.934057 5.171319 5.226817 7.650653 7.903843 8.983423 8.950048 7.866546 10.280053 10.420225 10.672370 3.832763 3.674617 3.205803 2.588514 3.797363 1.768651 0.000000 4.635202 4.882914 8.629549 2.154151 3.502345 3.072653 2.746650 1.094694 4.128669 4.131295 5.382218 5.928157 6.280494 6.307062 6.363925 7.069345 7.997484 7.726306 7.352607 9.368480 9.544753 9.838634 4.317537 3.089834 2.569233 3.044100 3.768116 1.766500 1.769989 0.000000 4.827900 4.922083 9.137908 2.890483 2.182121 2.808542 4.330569 2.855372 1.086969 4.164560 2.081323 6.214389 2.636332 3.489133 7.165837 6.599059 7.667744 8.063956 6.183642 8.654186 8.497393 8.543092 3.113048 2.572435 5.036161 4.623222 4.782388 2.232285 3.196482 3.833215 0.000000 2.075536 2.323120 4.200128 4.965040 5.044904 3.935614 4.923809 6.132449 6.242765 2.498063 7.138311 1.091078 8.423223 7.266555 2.189573 2.151641 3.050737 3.093054 2.934932 4.449626 5.421541 6.355703 4.878180 4.369525 4.805833 5.980203 4.396176 6.441714 7.032684 6.109710 6.606107 0.000000 2.445459 4.456275 2.833747 5.597622 5.996956 4.484498 6.013277 6.130365 6.881113 3.725419 8.019795 2.169289 9.012411 8.662520 1.093411 3.067522 3.069091 2.135261 4.390759 4.423012 4.837555 5.446445 6.359894 4.219718 5.613524 7.082763 6.014993 6.119509 7.204025 5.809917 6.762287 2.983351 0.000000 3.142834 4.419410 2.748004 6.201445 6.662647 5.251918 6.203243 6.962759 7.784118 4.140113 8.870888 2.208973 10.035098 9.268762 1.091059 3.266355 3.240988 2.164464 4.640448 4.614187 5.484422 6.358102 6.780524 5.323443 5.705742 7.265944 5.987278 7.192502 7.961310 6.595626 7.865264 2.395100 1.769564 0.000000 7.810648 7.281612 12.102747 5.604628 4.538504 5.806857 6.644229 5.668627 3.205184 6.928621 2.156322 9.043047 1.097011 2.794073 10.216837 9.139689 10.284821 10.972975 8.277796 11.035658 10.818052 10.774217 4.825049 5.857452 7.605158 6.510664 6.879001 5.270617 5.414389 6.747337 3.406698 9.281821 9.965299 10.936919 0.000000 7.200177 6.889151 11.157432 5.838604 4.538148 5.569882 7.007104 6.128130 3.207038 6.495440 2.155888 8.312643 1.097080 2.791519 9.502937 8.147080 9.212033 10.049871 7.175251 9.786016 9.466922 9.358455 4.785578 5.507301 7.938782 7.135993 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0.4321402 0.1276564 0.1104842 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= 628 RedAO= T EigKep= 1.63D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.77D-07 NBFU= 627 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= 641 641 641 641 641 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.392328102979 -964.392328103 1 9.601055500837e+02 -5.713461678657e+03 2.054491395022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14283 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= 750000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 2.37D+02 6.95D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 4.01D+01 1.54D+00. 138 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 3.40D-01 7.45D-02. 138 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 1.11D-03 2.91D-03. 138 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 3.07D-06 1.24D-04. 109 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 5.46D-09 5.03D-06. 38 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 7.52D-12 3.23D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.10D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 840 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.710 -27.406 317.334 -25.196 4.742 279.639 363.039 -31.686 327.676 -31.800 0.035 316.263 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT36355.900S Fri Sep 6 13:25:33 2024 -19.17567 -19.12082 -19.11889 -10.31190 -10.26731 -10.24570 -10.21228 -10.20312 -10.19926 -10.19379 -10.18795 -10.18523 -10.18282 -10.18015 -10.17673 -10.17184 -10.16621 -10.16204 -10.15820 -10.15705 -10.15654 -10.15534 -1.11403 -1.05105 -1.02983 -0.88560 -0.87591 -0.80773 -0.80541 -0.76477 -0.74742 -0.73594 -0.71466 -0.69230 -0.68760 -0.68543 -0.67594 -0.63206 -0.57986 -0.56904 -0.55591 -0.54483 -0.53626 -0.52224 -0.49973 -0.49272 -0.48029 -0.47787 -0.47084 -0.46658 -0.45616 -0.45224 -0.44098 -0.43090 -0.42821 -0.42399 -0.42075 -0.41915 -0.40564 -0.40369 -0.39786 -0.39652 -0.38822 -0.38126 -0.37965 -0.37665 -0.37523 -0.36828 -0.36392 -0.35985 -0.35221 -0.32841 -0.32020 -0.31536 -0.29527 -0.28914 -0.28366 -0.28137 -0.27273 -0.26366 -0.22771 -0.06284 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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 O O O 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 0.142910 -0.314358 -0.415479 0.363639 0.618144 -0.024024 -0.580067 -0.586066 -0.277791 -0.573151 0.183795 -0.437218 -0.640783 -0.789057 -0.736530 0.428883 0.776014 0.145184 -0.685528 -0.253701 0.649818 -1.215035 0.163964 0.183061 0.155725 0.159106 0.159060 0.149062 0.159283 0.161054 0.131509 0.234466 0.232039 0.218539 0.158600 0.156241 0.148651 0.161898 0.162823 0.151446 0.200219 0.175901 0.200656 0.195403 0.201674 0.200022 -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 O O O C C C C C C C C C C C C C C C C C C C 0.142910 -0.314358 -0.415479 0.363639 0.782108 0.159037 -0.106176 -0.116668 -0.146282 -0.573151 0.183795 -0.202752 -0.177291 -0.312890 -0.285952 0.428883 0.776014 0.145184 -0.108751 0.143376 0.649818 -1.015013 -0.00000 -2.21785434e+00 7.02646260e-01 3.60799794e-01 3.55709784e+02 -2.74064443e+01 3.17333940e+02 -2.51959525e+01 4.74246482e+00 2.79638967e+02 -0.0006 0.0002 0.0005 1.8949 6.5134 10.3305 15.2571 23.7083 27.5322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1339 23.3719 26.8506 34.9752 44.5738 59.4507 80.3998 89.6309 104.3496 117.7506 133.8538 139.6194 151.1949 154.3309 181.6613 193.5688 215.2152 236.5172 251.3477 265.0766 275.9039 289.3650 304.6726 307.2851 337.7236 350.7273 358.6128 371.2173 400.5286 422.8262 443.1838 463.0205 488.2194 514.0997 523.4922 546.3075 570.2756 601.1601 633.4746 656.2409 679.0671 700.3277 706.4294 737.5977 763.9984 782.6630 832.7648 837.1970 856.9491 881.2362 900.0899 919.6966 934.5311 959.9342 968.1038 978.1305 981.0705 993.2564 1008.3150 1012.9411 1035.6798 1049.1273 1054.9303 1060.8659 1063.7464 1087.3781 1098.8808 1100.0802 1102.4635 1131.5060 1163.7612 1172.5307 1186.2752 1209.3689 1212.7560 1241.6722 1259.0959 1277.2944 1315.3976 1321.3413 1326.0768 1351.0847 1364.4135 1367.1044 1399.4061 1409.2782 1410.3966 1414.0258 1416.5011 1423.5308 1433.4836 1448.3046 1453.0401 1459.7566 1460.6571 1476.8880 1477.5515 1478.2473 1479.3413 1483.1054 1485.7262 1496.3696 1503.8378 1676.1426 1708.3576 1716.4749 1720.3295 2204.7277 3000.2002 3008.6915 3017.0293 3021.5702 3026.2336 3036.5836 3042.2677 3046.7731 3063.7971 3069.3488 3074.4087 3074.4741 3075.0142 3088.1647 3090.8761 3109.1010 3115.1148 3115.7291 3124.4589 3125.3353 3138.4300 3162.6549 3174.4493 3441.1841 4.7235 4.2288 4.3879 4.3667 3.3283 4.9228 3.8404 3.7125 3.6510 2.7453 1.0485 2.6298 1.2895 2.6532 1.5270 1.3591 2.3311 1.6755 1.8949 2.8406 3.2666 2.8258 3.3560 3.7709 4.4445 2.3089 3.0750 3.8956 2.6300 3.6533 2.4777 2.7913 3.7404 2.8537 2.4539 3.3653 4.8263 3.9120 4.5645 4.0747 1.2764 1.3593 3.7319 4.8231 4.0140 4.6710 3.4925 3.3086 2.6786 1.5918 2.6814 3.3373 3.2452 2.1428 1.4017 1.6047 1.6529 1.7375 1.9842 1.3091 2.0125 2.5318 2.1834 2.2056 1.9477 1.8602 1.5673 1.4916 2.2033 1.8953 2.2869 2.7412 1.4134 2.0036 2.3218 1.2933 2.5069 1.5967 1.9010 1.8782 1.5744 1.3978 1.7999 1.6400 1.3323 1.3330 1.4319 1.3794 1.2609 1.2335 1.1072 1.0944 1.7208 1.0605 1.0455 1.0497 1.0458 1.0823 1.0637 1.0642 1.0893 1.0718 1.2079 8.9426 9.2710 7.1915 10.9856 5.8427 1.0383 1.0416 1.0393 1.0388 1.0386 1.0601 1.0998 1.0993 1.0620 1.1019 1.0989 1.1016 1.1009 1.0854 1.1002 1.0990 1.1024 1.0962 1.0974 1.1007 1.0878 1.0877 1.0881 1.1659 0.0006 0.0014 0.0019 0.0031 0.0039 0.0103 0.0146 0.0176 0.0234 0.0224 0.0111 0.0302 0.0174 0.0372 0.0297 0.0300 0.0636 0.0552 0.0705 0.1176 0.1465 0.1394 0.1835 0.2098 0.2987 0.1673 0.2330 0.3163 0.2486 0.3848 0.2867 0.3526 0.5253 0.4444 0.3962 0.5918 0.9248 0.8330 1.0792 1.0339 0.3468 0.3928 1.0973 1.5460 1.3804 1.6858 1.4270 1.3663 1.1590 0.7283 1.2799 1.6632 1.6699 1.1634 0.7740 0.9046 0.9374 1.0100 1.1886 0.7914 1.2719 1.6418 1.4317 1.4625 1.2985 1.2959 1.1150 1.0635 1.5778 1.4297 1.8248 2.2204 1.1719 1.7265 2.0120 1.1748 2.3415 1.5348 1.9380 1.9320 1.6312 1.5033 1.9742 1.8059 1.5372 1.5598 1.6782 1.6250 1.4906 1.4727 1.3405 1.3525 2.1406 1.3314 1.3143 1.3490 1.3452 1.3935 1.3716 1.3791 1.4168 1.4140 1.6095 14.8025 15.9416 12.4838 19.1557 16.7331 5.5065 5.5550 5.5735 5.5881 5.6038 5.7591 5.9975 6.0123 5.8734 6.1161 6.1196 6.1351 6.1335 6.0989 6.1925 6.2591 6.3027 6.2699 6.3121 6.3347 6.3130 6.4099 6.4601 8.1345 0.1445 0.9735 1.0238 3.6145 2.7262 2.4348 2.4506 3.8331 3.7616 0.5402 0.3695 2.1692 0.4287 2.6938 1.3447 2.9124 0.4744 6.0069 3.0354 0.1447 2.5482 9.2372 0.4512 5.7946 16.1217 16.8155 3.1995 5.3547 0.4927 20.8027 1.2976 2.4181 7.4221 12.0437 11.7987 15.2672 5.9718 10.2068 12.9375 3.3235 79.6740 74.7436 3.9194 44.0726 31.5856 14.9944 15.9309 11.6298 19.3968 91.1509 15.5484 38.4958 4.7459 22.5854 1.0799 3.6187 29.0768 14.7202 141.5719 8.2588 22.2676 19.1882 16.0945 33.5925 44.6181 90.5618 6.0958 11.3252 57.5840 349.8279 332.9692 345.2995 9.7838 46.3798 99.1553 19.9126 46.1282 5.5005 58.5693 38.0178 13.5941 35.8960 56.3346 33.2474 96.2510 6.9964 71.1974 30.2908 15.8402 4.4013 11.7562 9.1947 89.1406 29.7842 0.2131 13.4525 35.7086 18.9363 2.6054 6.4756 6.0690 29.2597 5.1662 669.1733 371.5691 233.0593 334.6484 19.6659 48.7488 81.8017 27.6726 81.2677 5.4046 7.5262 21.5922 46.9385 4.9533 23.2320 5.9652 68.8878 0.4993 10.5604 40.8081 27.7309 8.3013 36.1208 16.1725 18.6891 21.4793 9.1115 7.9059 144.4135 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.00 -0.09 0.04 0.03 0.03 -0.04 -0.03 0.01 0.00 -0.01 0.09 0.00 0.07 -0.01 -0.07 0.06 0.04 -0.05 -0.08 -0.00 0.03 -0.01 0.09 0.01 -0.15 -0.06 0.04 -0.01 0.06 0.01 -0.19 -0.07 0.07 -0.19 -0.12 0.04 -0.03 0.01 0.02 0.03 0.04 -0.01 0.04 -0.01 -0.00 0.00 -0.04 0.02 0.06 0.08 -0.04 0.08 -0.05 -0.01 0.16 -0.08 -0.04 0.22 -0.10 -0.06 -0.05 -0.02 0.00 -0.01 0.12 0.02 0.12 0.03 -0.09 0.08 -0.06 -0.09 0.05 -0.02 -0.06 0.03 0.07 -0.03 0.07 -0.02 -0.07 0.11 0.07 -0.08 -0.05 0.04 0.03 -0.02 0.08 0.02 -0.03 0.02 0.02 -0.07 0.00 0.03 -0.20 -0.14 0.04 -0.26 -0.05 0.11 -0.16 -0.02 0.07 -0.27 -0.11 0.09 -0.20 -0.20 0.02 -0.15 -0.11 0.03 0.07 0.09 -0.04 0.09 0.06 -0.05 0.05 0.11 -0.03 0.08 -0.01 -0.03 0.06 -0.09 0.04 0.28 -0.13 -0.08 -0.03 0.01 -0.06 0.03 -0.01 -0.03 0.01 0.10 -0.04 -0.05 -0.03 0.07 -0.02 -0.01 0.02 -0.04 -0.05 -0.01 -0.03 0.01 0.12 -0.10 -0.08 0.11 -0.03 -0.04 -0.01 -0.01 -0.01 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Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4754,-.985,-.1957;-.7519,-1.0683,1.7047;5.0792,-1.3566,-.6935;-3.1056,-1.6482,-.3253;-3.1443,-.2053,.1118;-1.8313,-.7974,-.4272;-3.2175,-2.7199,.7417;-3.7277,-2.0594,-1.6472;-3.819,.8668,-.652;-.694,-.9658,.4937;-4.5032,1.9068,-.1483;1.7206,-1.1051,.5428;-5.1358,2.9278,-1.0602;-4.718,2.1736,1.3187;2.7364,-1.9008,-.2744;2.3508,.2594,.7468;3.6292,.2731,.3171;3.9778,-1.0278,-.2745;1.5761,1.3626,1.372;4.6273,1.4009,.3881;4.5748,2.2668,-.7903;4.5199,2.9731,-1.7635;-3.1283,-.0856,1.1888;-1.5471,-.515,-1.4333;-2.6964,-3.6315,.4299;-4.2722,-2.9728,.8926;-2.8042,-2.4014,1.6984;-3.5804,-1.3187,-2.4346;-4.8052,-2.2121,-1.5235;-3.2921,-3.0036,-1.9892;-3.7408,.7947,-1.7338;1.5081,-1.5684,1.5075;2.393,-2.02,-1.3056;2.9531,-2.891,.1293;-6.2194,2.9766,-.8966;-4.7445,3.931,-.85;-4.9586,2.7058,-2.1153;-4.31,3.155,1.5895;-5.791,2.212,1.5426;-4.2659,1.4285,1.9737;.6796,1.5734,.7785;2.1566,2.2816,1.4544;1.2292,1.0643,2.367;4.4586,2.0013,1.2867;5.6327,.9746,.4707;4.4744,3.5973,-2.6267; 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 Prallethrin_RR CONF33 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 650 A 628 A 628 984 650 81 81 1734.5148446090 46 46 46 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 -0.0452829452 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.263828 0.000000 4.645490 6.311561 0.000000 3.644140 3.161794 8.198172 0.000000 3.715432 3.000942 8.342592 1.508163 0.000000 2.325810 2.404888 6.938122 1.535613 1.537880 0.000000 4.186412 3.119954 8.529525 1.516435 2.593313 2.642731 0.000000 4.574595 4.590507 8.886184 1.517709 2.621414 2.584066 2.530523 0.000000 4.698847 4.325020 9.171846 2.634600 1.479195 2.602158 3.894685 3.092117 0.000000 1.357666 1.216685 5.906929 2.636672 2.593838 1.473031 3.083220 3.870747 3.799562 0.000000 5.757737 5.133948 10.137532 3.824037 2.524976 3.811830 4.883813 4.310312 1.342955 4.813963 0.000000 1.452767 2.732211 3.587648 4.933648 4.966169 3.694813 5.199288 5.949061 6.000295 2.419181 6.948790 0.000000 6.895123 6.544610 11.083148 5.059864 3.893083 5.019748 6.230834 5.215317 2.479589 6.107715 1.507999 8.114447 0.000000 6.264293 5.136972 10.606384 4.461959 3.097169 4.495356 5.150752 5.262622 2.529753 5.169968 1.506481 7.266876 2.530333 0.000000 2.440735 4.096158 2.441338 5.847654 6.132413 4.701554 6.095298 6.610190 7.125722 3.637617 8.180867 1.527372 9.268486 8.643319 0.000000 2.440140 3.508196 3.482757 5.878841 5.551187 4.470481 6.315260 6.932295 6.355536 3.291861 7.105897 1.516717 8.150797 7.345726 2.420329 0.000000 3.433990 4.787378 2.404071 7.032846 6.793450 5.613955 7.484343 7.963833 7.534412 4.500693 8.307952 2.364895 9.261172 8.619203 2.423364 1.348718 0.000000 3.503589 5.127313 1.223368 7.110683 7.179833 5.815661 7.461147 7.894539 8.032592 4.734996 8.975304 2.401827 9.966038 9.402346 1.517660 2.312328 1.470947 0.000000 3.029962 3.382255 4.892018 5.819270 5.131137 4.417346 6.327913 6.996843 5.783570 3.368421 6.290138 2.607253 7.308541 6.346343 3.834957 1.486000 2.552477 3.767370 0.000000 4.824114 6.063564 2.996302 8.342882 7.940673 6.871006 8.868332 9.269439 8.526890 5.824883 9.160296 3.840897 9.987368 9.423284 3.862081 2.571799 1.507741 2.599849 3.206187 0.000000 5.266206 6.761803 3.659660 8.633153 8.155311 7.110463 9.377313 9.401137 8.510873 6.313391 9.107810 4.614404 9.736780 9.529559 4.584187 3.367272 2.468895 3.387721 3.805974 1.463301 0.000000 5.872160 7.493528 4.494942 9.031719 8.506340 7.505935 9.927383 9.662385 8.672287 6.913360 9.228316 5.457640 9.681322 9.771232 5.399359 4.286089 3.523089 4.303246 4.592463 2.666959 1.203700 0.000000 3.963847 2.622781 8.515877 2.175956 1.083750 2.190951 2.673430 3.506808 2.184625 2.680180 2.765500 4.996855 4.262451 2.765492 6.311140 5.507726 6.822888 7.316103 4.925641 7.937265 8.293832 8.750152 0.000000 2.417265 3.284185 6.720391 2.222735 2.243669 1.082936 3.518885 2.680612 2.771496 2.155142 4.031742 3.864159 4.987049 4.985632 4.648929 4.532890 5.520823 5.668437 4.598911 6.716579 6.754991 7.006024 3.091877 0.000000 4.178020 3.460693 8.179050 2.161274 3.469959 3.084693 1.095374 2.801668 4.760823 3.334634 5.854226 5.089837 7.155115 6.210940 5.745202 6.380798 7.434528 7.198712 6.639530 8.886198 9.441917 10.025308 3.651836 3.808560 0.000000 5.260760 4.084006 9.621634 2.144534 3.088861 3.525997 1.095061 2.753461 4.163402 4.121974 4.994775 6.286917 6.275095 5.183204 7.185552 7.371109 8.561502 8.556198 7.295778 9.929041 10.418991 10.941179 3.119668 4.344766 1.769488 0.000000 4.043416 2.447229 8.304168 2.180207 2.730512 2.835023 1.089663 3.487473 4.151518 2.822191 4.985743 4.846632 6.437888 4.973641 5.902592 5.878721 7.102743 7.195448 5.784543 8.449942 9.079354 9.721673 2.393248 3.866011 1.770257 1.769414 0.000000 4.644722 5.019655 8.832981 2.187024 2.813124 2.713091 3.490563 1.090998 2.830340 4.126856 4.059866 6.083744 4.726638 5.251406 6.701338 6.913161 7.879350 7.866259 6.947614 9.095668 9.059086 9.191558 3.854027 2.404725 3.786253 3.779549 4.342334 0.000000 5.581459 5.306429 9.955921 2.154568 3.075643 3.470896 2.812432 1.095225 3.348333 4.745922 4.352871 6.934057 5.171319 5.226817 7.650653 7.903843 8.983423 8.950048 7.866546 10.280053 10.420225 10.672370 3.832763 3.674617 3.205803 2.588514 3.797363 1.768651 0.000000 4.635202 4.882914 8.629549 2.154151 3.502345 3.072653 2.746650 1.094694 4.128669 4.131295 5.382218 5.928157 6.280494 6.307062 6.363925 7.069345 7.997484 7.726306 7.352607 9.368480 9.544753 9.838634 4.317537 3.089834 2.569233 3.044100 3.768116 1.766500 1.769989 0.000000 4.827900 4.922083 9.137908 2.890483 2.182121 2.808542 4.330569 2.855372 1.086969 4.164560 2.081323 6.214389 2.636332 3.489133 7.165837 6.599059 7.667744 8.063956 6.183642 8.654186 8.497393 8.543092 3.113048 2.572435 5.036161 4.623222 4.782388 2.232285 3.196482 3.833215 0.000000 2.075536 2.323120 4.200128 4.965040 5.044904 3.935614 4.923809 6.132449 6.242765 2.498063 7.138311 1.091078 8.423223 7.266555 2.189573 2.151641 3.050737 3.093054 2.934932 4.449626 5.421541 6.355703 4.878180 4.369525 4.805833 5.980203 4.396176 6.441714 7.032684 6.109710 6.606107 0.000000 2.445459 4.456275 2.833747 5.597622 5.996956 4.484498 6.013277 6.130365 6.881113 3.725419 8.019795 2.169289 9.012411 8.662520 1.093411 3.067522 3.069091 2.135261 4.390759 4.423012 4.837555 5.446445 6.359894 4.219718 5.613524 7.082763 6.014993 6.119509 7.204025 5.809917 6.762287 2.983351 0.000000 3.142834 4.419410 2.748004 6.201445 6.662647 5.251918 6.203243 6.962759 7.784118 4.140113 8.870888 2.208973 10.035098 9.268762 1.091059 3.266355 3.240988 2.164464 4.640448 4.614187 5.484422 6.358102 6.780524 5.323443 5.705742 7.265944 5.987278 7.192502 7.961310 6.595626 7.865264 2.395100 1.769564 0.000000 7.810648 7.281612 12.102747 5.604628 4.538504 5.806857 6.644229 5.668627 3.205184 6.928621 2.156322 9.043047 1.097011 2.794073 10.216837 9.139689 10.284821 10.972975 8.277796 11.035658 10.818052 10.774217 4.825049 5.857452 7.605158 6.510664 6.879001 5.270617 5.414389 6.747337 3.406698 9.281821 9.965299 10.936919 0.000000 7.200177 6.889151 11.157432 5.838604 4.538148 5.569882 7.007104 6.128130 3.207038 6.495440 2.155888 8.312643 1.097080 2.791519 9.502937 8.147080 9.212033 10.049871 7.175251 9.786016 9.466922 9.358455 4.785578 5.507301 7.938782 7.135993 7.096343 5.605822 6.180166 7.176099 3.409574 8.654302 9.304072 10.332070 1.757372 0.000000 6.843585 6.821469 10.921589 5.059165 4.089746 4.990197 6.374308 4.943754 2.611851 6.202750 2.171376 8.136346 1.092763 3.483387 9.155472 8.222204 9.251193 9.858369 7.527806 9.992989 9.635016 9.488737 4.696678 4.740920 7.194197 6.462600 6.728201 4.265839 4.955682 5.948969 2.298042 8.556393 8.776897 9.947681 1.774392 1.774306 0.000000 6.574701 5.523556 10.664105 5.309271 3.851542 5.082599 6.035444 6.164815 3.240570 5.590801 2.148310 7.457373 2.784622 1.096807 8.870600 7.311751 8.541392 9.468796 6.156803 9.186749 9.240771 9.446783 3.472553 5.499069 7.071438 6.167441 5.757867 6.061300 6.224249 7.195274 4.115727 7.494553 8.949431 9.562367 3.139789 2.596529 3.787905 0.000000 7.246354 6.014866 11.657388 5.059801 3.859461 5.349361 5.620239 5.716280 3.242573 6.097309 2.147197 8.272043 2.777757 1.096768 9.640173 8.410425 9.695405 10.451180 7.417848 10.513428 10.625190 10.854615 3.534681 5.856825 6.705251 5.441590 5.498024 5.759305 5.472150 6.776439 4.116597 8.220080 9.643601 10.222335 2.591856 3.126417 3.783781 1.756386 0.000000 5.745519 4.319069 10.109412 4.012268 2.719229 4.080003 4.452653 5.056274 2.722043 4.547650 2.188145 6.656183 3.494123 1.090169 8.072822 6.830295 8.149312 8.890784 5.873229 9.033484 9.300509 9.671650 2.050081 4.772478 5.518203 4.532180 4.108614 5.239265 5.076916 6.024684 3.797719 6.522130 8.184532 8.612391 3.801511 3.803230 4.339511 1.769260 1.767946 0.000000 2.745219 3.144170 5.487034 5.091644 4.269729 3.657725 5.798376 6.205275 4.773187 2.900947 5.275619 2.883282 6.247728 5.457688 4.172418 2.126175 3.256324 4.330458 1.095617 3.970715 4.256082 4.813321 4.173807 3.769881 6.213728 6.723227 5.364884 6.069272 7.050645 6.662103 5.143700 3.329990 4.493475 5.051831 7.236844 6.134462 6.437851 5.296759 6.546790 5.089926 0.000000 4.027422 4.443447 5.137219 6.804516 6.007245 5.378093 7.375903 7.942863 6.492054 4.426583 6.860235 3.534175 7.740784 6.876810 4.562601 2.151210 2.737879 4.154216 1.090121 2.831423 3.299437 4.051840 5.796928 5.466047 7.717952 8.321928 6.826390 7.810244 8.804946 8.335476 6.866906 3.904613 5.116320 5.398723 8.727455 7.460328 7.971765 6.526752 7.948418 6.499679 1.771980 0.000000 3.366786 2.985179 5.481710 5.778945 5.081849 4.543100 6.060885 7.102222 5.885381 3.365855 6.316438 2.876637 7.465333 6.139910 4.247384 2.128568 3.253919 4.348424 1.095118 3.946721 4.754743 5.615394 4.658107 4.964324 6.419762 6.981210 5.359665 7.201808 7.891991 7.481041 6.448975 2.783448 4.935063 4.860383 8.354047 7.365624 7.815013 5.971477 7.161003 5.521149 1.756291 1.781825 0.000000 5.194405 6.061918 3.947388 8.551866 8.003357 7.094568 9.028251 9.597539 8.576999 5.998516 9.076511 4.207048 9.920629 9.178282 4.541970 2.787196 2.148226 3.441468 2.953664 1.093843 2.097174 3.201854 7.869282 7.056884 9.146450 10.056067 8.503016 9.460277 10.557802 9.790516 8.820953 4.636474 5.211278 5.247971 10.942527 9.642985 10.037635 8.849376 10.254965 8.770204 3.836950 2.325040 3.531867 0.000000 5.557202 6.816167 2.663902 9.158088 8.863241 7.723828 9.594239 10.065201 9.518800 6.617673 10.197551 4.431094 11.050772 10.454388 4.148712 3.370252 2.128360 2.702497 4.173636 1.095153 2.092651 3.197496 8.854089 7.575941 9.518044 10.670904 9.169844 9.928864 11.094195 10.076194 9.630913 4.955218 4.755889 4.715969 12.097576 10.870691 11.039046 10.240308 11.540426 10.022337 4.998656 3.841761 4.795315 1.760270 0.000000 6.549712 8.236668 5.352039 9.500891 8.944419 7.994493 10.507981 10.011556 8.951821 7.567759 9.465592 6.303999 9.759984 10.104096 6.227566 5.199176 4.519987 5.212520 5.420634 3.733135 2.269884 1.066188 9.269374 7.388747 10.631018 11.491495 10.376279 9.438419 11.003419 10.212551 8.725859 7.250795 6.134367 7.211634 10.850621 9.394474 9.488789 9.753812 11.165992 10.112293 5.485551 4.874188 6.471767 4.226351 4.220636 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6088,-.9869,-.2507;-.632,-1.1956,1.6312;5.2162,-1.3255,-.7389;-2.9709,-1.6396,-.4496;-3.0132,-.2288,.0817;-1.6962,-.7841,-.4858;-3.0901,-2.7795,.5434;-3.5834,-1.9623,-1.8002;-3.6828,.8916,-.6142;-.5655,-1.0132,.4301;-4.3709,1.8961,-.0477;1.8488,-1.1558,.4872;-4.9973,2.9754,-.8945;-4.5963,2.0653,1.4322;2.8707,-1.8959,-.3736;2.4771,.1921,.7855;3.7585,.234,.3668;4.1118,-1.0249,-.307;1.6975,1.2516,1.4768;4.7557,1.3545,.5195;4.7113,2.2965,-.5994;4.6631,3.0657,-1.5241;-3.0049,-.1806,1.1644;-1.4049,-.4358,-1.469;-2.5665,-3.6686,.1756;-4.1458,-3.0417,.6696;-2.6837,-2.5251,1.5219;-3.4307,-1.1711,-2.5358;-4.6617,-2.1227,-1.6946;-3.145,-2.8819,-2.2008;-3.5968,.8912,-1.6978;1.6296,-1.6819,1.4175;2.5347,-1.9465,-1.4129;3.0847,-2.9107,-.0348;-6.0821,3.0134,-.7358;-4.6079,3.9623,-.6156;-4.8124,2.8236,-1.9608;-4.1906,3.0266,1.7702;-5.6709,2.0889,1.6504;-4.1486,1.2784,2.0396;.8053,1.5013,.8921;2.2772,2.163,1.6239;1.3436,.8881,2.4473;4.5804,1.8941,1.4546;5.7606,.9235,.5809;4.6236,3.7456,-2.3444; 0.4321402 0.1276564 0.1104842 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= 628 RedAO= T EigKep= 1.63D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.77D-07 NBFU= 627 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= 641 641 641 641 641 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.392328103044 -964.392328103 1 9.601055492553e+02 -5.713461676877e+03 2.054491394070e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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. PT363.400S Fri Sep 6 13:27:03 2024 -19.17567 -19.12082 -19.11889 -10.31190 -10.26731 -10.24570 -10.21228 -10.20312 -10.19926 -10.19379 -10.18795 -10.18523 -10.18282 -10.18015 -10.17673 -10.17184 -10.16621 -10.16204 -10.15820 -10.15705 -10.15654 -10.15534 -1.11403 -1.05104 -1.02983 -0.88560 -0.87591 -0.80773 -0.80541 -0.76477 -0.74742 -0.73594 -0.71466 -0.69230 -0.68760 -0.68543 -0.67594 -0.63206 -0.57986 -0.56904 -0.55591 -0.54483 -0.53626 -0.52224 -0.49973 -0.49272 -0.48029 -0.47787 -0.47084 -0.46658 -0.45616 -0.45224 -0.44098 -0.43090 -0.42821 -0.42399 -0.42075 -0.41915 -0.40564 -0.40369 -0.39786 -0.39652 -0.38822 -0.38126 -0.37965 -0.37665 -0.37523 -0.36828 -0.36392 -0.35985 -0.35221 -0.32841 -0.32020 -0.31536 -0.29527 -0.28914 -0.28366 -0.28137 -0.27273 -0.26366 -0.22771 -0.06284 -0.01661 0.00089 0.00880 0.01509 0.01682 0.01879 0.02049 0.02327 0.02827 0.03346 0.03492 0.03870 0.04299 0.04343 0.04938 0.05047 0.05269 0.05673 0.05829 0.06044 0.06411 0.06660 0.07148 0.07345 0.07548 0.07724 0.07929 0.08337 0.08980 0.09029 0.09506 0.09687 0.10377 0.10480 0.10891 0.11089 0.11350 0.11804 0.12068 0.12375 0.12654 0.13066 0.13372 0.13612 0.14047 0.14210 0.14252 0.14530 0.14639 0.15232 0.15480 0.15783 0.16066 0.16899 0.17015 0.17114 0.17414 0.17795 0.18065 0.18231 0.18349 0.18590 0.19204 0.19416 0.19619 0.19799 0.19856 0.20073 0.20563 0.20738 0.20888 0.21496 0.21782 0.21934 0.22096 0.22404 0.22543 0.22853 0.23116 0.23403 0.23656 0.23772 0.24014 0.24540 0.24612 0.24901 0.25117 0.25492 0.25709 0.25852 0.26242 0.26443 0.26953 0.27487 0.27597 0.27746 0.28047 0.28253 0.28605 0.29054 0.29121 0.29432 0.29718 0.29895 0.30077 0.30734 0.31146 0.31266 0.31374 0.31729 0.32182 0.33059 0.33474 0.33519 0.34155 0.34768 0.34902 0.35480 0.35929 0.36444 0.36823 0.37287 0.37821 0.38707 0.38897 0.39329 0.39947 0.40288 0.40795 0.42196 0.42732 0.43062 0.43646 0.44045 0.45202 0.45279 0.45922 0.46326 0.46874 0.47946 0.48277 0.49111 0.49751 0.50349 0.51121 0.52100 0.52824 0.53115 0.53437 0.54681 0.55512 0.56355 0.56773 0.57073 0.57614 0.57939 0.58123 0.58551 0.59268 0.60140 0.60605 0.61180 0.61729 0.62042 0.62296 0.63028 0.63221 0.63673 0.63978 0.64716 0.65611 0.65928 0.66186 0.66360 0.66559 0.66932 0.67725 0.67845 0.68198 0.68612 0.68900 0.69650 0.69817 0.70073 0.70224 0.70811 0.71403 0.71856 0.72378 0.72684 0.72980 0.73221 0.73573 0.74166 0.74204 0.74398 0.74976 0.75226 0.76310 0.76585 0.77004 0.77413 0.78224 0.78485 0.78908 0.79168 0.79918 0.81587 0.82169 0.82766 0.84084 0.84710 0.85526 0.85621 0.86660 0.88618 0.89293 0.90433 0.91304 0.92144 0.93355 0.93682 0.94938 0.95459 0.97550 0.98434 0.99060 1.00610 1.01274 1.02387 1.03013 1.04070 1.05059 1.05659 1.06988 1.08829 1.09422 1.09688 1.10304 1.11279 1.14206 1.14513 1.15292 1.17200 1.18139 1.18797 1.19620 1.20088 1.21249 1.21990 1.23012 1.23873 1.24833 1.25812 1.26982 1.27251 1.28887 1.29565 1.31519 1.32338 1.33180 1.34975 1.35950 1.36414 1.37472 1.38215 1.38272 1.40862 1.41012 1.41901 1.42687 1.43959 1.45059 1.45603 1.46427 1.46481 1.47171 1.47541 1.48353 1.49023 1.49770 1.50226 1.51045 1.51864 1.52052 1.53122 1.54364 1.55629 1.55859 1.56251 1.57018 1.58659 1.58794 1.59109 1.59661 1.60340 1.60544 1.60961 1.61305 1.62093 1.62299 1.63337 1.64409 1.65153 1.65635 1.66164 1.66692 1.67146 1.67877 1.69149 1.69872 1.70261 1.70825 1.71584 1.72016 1.72614 1.72824 1.73593 1.73821 1.74522 1.75273 1.75465 1.76301 1.77741 1.78273 1.78689 1.79106 1.80863 1.82500 1.83387 1.84120 1.85491 1.86239 1.87040 1.87582 1.88677 1.89925 1.90181 1.90660 1.91196 1.92717 1.93421 1.95075 1.96357 1.97542 1.99214 1.99925 2.00915 2.01663 2.02856 2.03433 2.03786 2.04407 2.06119 2.06257 2.06778 2.09204 2.09506 2.10052 2.11122 2.12089 2.14291 2.14596 2.15720 2.16552 2.18076 2.19029 2.19094 2.21904 2.22245 2.24165 2.24655 2.26038 2.28821 2.31105 2.32226 2.33108 2.33560 2.34821 2.36687 2.38329 2.39183 2.41014 2.42913 2.44128 2.45151 2.46197 2.47540 2.48223 2.48426 2.48888 2.49817 2.50929 2.51731 2.52200 2.53269 2.54343 2.54952 2.55154 2.55686 2.56557 2.56591 2.57108 2.58513 2.59552 2.60491 2.61267 2.62159 2.62930 2.63647 2.63779 2.64475 2.65429 2.65852 2.66608 2.66797 2.68341 2.69495 2.70261 2.71930 2.72539 2.72949 2.73826 2.74945 2.75759 2.77524 2.78101 2.78508 2.79586 2.81329 2.83682 2.84324 2.85610 2.86342 2.86787 2.87359 2.87817 2.88265 2.88727 2.89433 2.90113 2.91338 2.92105 2.93614 2.94786 2.95106 2.97078 2.97969 2.99828 3.00885 3.02005 3.02307 3.05429 3.05558 3.07650 3.08616 3.08979 3.10870 3.11690 3.12782 3.14847 3.16244 3.16988 3.18954 3.21278 3.22274 3.24406 3.25205 3.26368 3.28493 3.30955 3.32927 3.35201 3.36192 3.36864 3.37701 3.45978 3.49739 3.52315 3.54146 3.58350 3.61785 3.65430 3.66432 3.68452 3.70249 3.76059 3.76753 3.80015 3.80961 3.82013 3.82866 3.83400 3.83987 3.84389 3.85214 3.85485 3.86138 3.89524 3.92580 4.04597 4.09630 4.14449 4.15607 4.17034 4.22222 4.26799 4.28029 4.31070 4.40184 4.40972 4.52932 4.57270 4.59664 5.07239 5.10204 5.13404 5.21515 5.29976 5.39073 5.66155 5.73234 5.90767 23.55257 23.64627 23.69796 23.80789 23.82840 23.85749 23.88518 23.88854 23.90587 23.94015 23.94864 23.97388 23.99019 23.99584 23.99657 24.02654 24.20723 24.24765 25.12899 49.92722 50.01917 50.02741 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 O O O 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 0.142910 -0.314358 -0.415478 0.363639 0.618144 -0.024024 -0.580067 -0.586067 -0.277791 -0.573151 0.183795 -0.437218 -0.640783 -0.789057 -0.736530 0.428882 0.776014 0.145184 -0.685528 -0.253701 0.649818 -1.215035 0.163964 0.183061 0.155725 0.159106 0.159060 0.149062 0.159283 0.161054 0.131509 0.234466 0.232039 0.218539 0.158600 0.156241 0.148651 0.161898 0.162823 0.151446 0.200219 0.175901 0.200656 0.195403 0.201674 0.200022 0.00000 -5.6372 1.7859 0.9171 5.9841 -158.4768 -127.6623 -131.5522 5.8745 16.3189 1.5871 -19.2464 11.5681 7.6783 5.8745 16.3189 1.5871 -265.4792 -12.4774 -12.0273 -17.9821 58.4282 76.3462 8.0698 18.7171 -8.9316 -21.9328 -11484.7463 -2599.8269 -933.0594 187.4833 357.9408 -38.6055 -53.5408 -0.9536 -18.9344 -2156.0908 -1815.9620 -551.0725 -62.9733 -35.9111 51.4714 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction Prallethrin_RR CONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3923281 RMSD=4.241e-09 Dipole=-2.2153128,0.72571,0.3293857 Quadrupole=-14.1355221,8.7403991,5.3951229,5.1753268,11.9584904,0.937717 PG=C01 [X(C19H24O3)] 0 0.4753831662 -0.9850103478 -0.195735953 0 -0.751917226 -1.0683056421 1.7047149642 0 5.0791569533 -1.3566475936 -0.6934594365 0 -3.1055523264 -1.6482318543 -0.3253169502 0 -3.1442780204 -0.2053116884 0.1117610852 0 -1.8312622006 -0.7974035261 -0.4272125166 0 -3.2175046195 -2.7198753788 0.7417450034 0 -3.7277068444 -2.0593725219 -1.6471826588 0 -3.8190070489 0.8667979433 -0.652005675 0 -0.6940232445 -0.9657996331 0.4937386386 0 -4.5032286884 1.9068249164 -0.1483062148 0 1.7206486003 -1.1050516353 0.5427997854 0 -5.1357766434 2.9278386863 -1.0601582054 0 -4.7179837941 2.1735790938 1.3187337777 0 2.7364218156 -1.9008168848 -0.2744071828 0 2.3508503639 0.259370856 0.7468262831 0 3.6291961863 0.2730721132 0.3170783403 0 3.9778264986 -1.0277732213 -0.2744816565 0 1.5761032007 1.3625949502 1.3720131218 0 4.6273424114 1.4008780038 0.3880878918 0 4.5747897561 2.2667960583 -0.790332832 0 4.5198583439 2.9731050836 -1.7634743198 0 -3.1282683343 -0.0855930636 1.1887596062 0 -1.5471442674 -0.5149971476 -1.4333313014 0 -2.6964419167 -3.6315126585 0.4298858857 0 -4.2722147101 -2.9728113885 0.8926376407 0 -2.8041776622 -2.4013904432 1.6983497632 0 -3.5804408464 -1.3186920491 -2.434572211 0 -4.8051585305 -2.2120603873 -1.5234814792 0 -3.2920828956 -3.0036277785 -1.9891905634 0 -3.7407656007 0.7946572335 -1.7337517424 0 1.5081405863 -1.5684222562 1.5074645938 0 2.3930093005 -2.0199558616 -1.3056309475 0 2.95305464 -2.8910327568 0.1292670585 0 -6.2194262933 2.9766252129 -0.8965841069 0 -4.7445177073 3.9309986122 -0.849986767 0 -4.9585824973 2.7057586418 -2.1153428296 0 -4.3099945905 3.1550193698 1.5894817958 0 -5.7909831245 2.2119587089 1.5425626261 0 -4.265853141 1.4285446296 1.9736923169 0 0.6796324187 1.5733906432 0.7784792034 0 2.156640039 2.281594845 1.4543541115 0 1.2292091567 1.0642619302 2.3669728131 0 4.4586252397 2.0012839739 1.2867195274 0 5.6327391705 0.9745969454 0.4706797382 0 4.4743843431 3.5972663665 -2.6266723254 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4754,-.985,-.1957;-.7519,-1.0683,1.7047;5.0792,-1.3566,-.6935;-3.1056,-1.6482,-.3253;-3.1443,-.2053,.1118;-1.8313,-.7974,-.4272;-3.2175,-2.7199,.7417;-3.7277,-2.0594,-1.6472;-3.819,.8668,-.652;-.694,-.9658,.4937;-4.5032,1.9068,-.1483;1.7206,-1.1051,.5428;-5.1358,2.9278,-1.0602;-4.718,2.1736,1.3187;2.7364,-1.9008,-.2744;2.3508,.2594,.7468;3.6292,.2731,.3171;3.9778,-1.0278,-.2745;1.5761,1.3626,1.372;4.6273,1.4009,.3881;4.5748,2.2668,-.7903;4.5199,2.9731,-1.7635;-3.1283,-.0856,1.1888;-1.5471,-.515,-1.4333;-2.6964,-3.6315,.4299;-4.2722,-2.9728,.8926;-2.8042,-2.4014,1.6984;-3.5804,-1.3187,-2.4346;-4.8052,-2.2121,-1.5235;-3.2921,-3.0036,-1.9892;-3.7408,.7947,-1.7338;1.5081,-1.5684,1.5075;2.393,-2.02,-1.3056;2.9531,-2.891,.1293;-6.2194,2.9766,-.8966;-4.7445,3.931,-.85;-4.9586,2.7058,-2.1153;-4.31,3.155,1.5895;-5.791,2.212,1.5426;-4.2659,1.4285,1.9737;.6796,1.5734,.7785;2.1566,2.2816,1.4544;1.2292,1.0643,2.367;4.4586,2.0013,1.2867;5.6327,.9746,.4707;4.4744,3.5973,-2.6267; 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 Prallethrin_RR CONF33 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 650 A 628 A 628 984 650 81 81 1734.5148446090 46 46 46 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 -0.0452829452 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.263828 0.000000 4.645490 6.311561 0.000000 3.644140 3.161794 8.198172 0.000000 3.715432 3.000942 8.342592 1.508163 0.000000 2.325810 2.404888 6.938122 1.535613 1.537880 0.000000 4.186412 3.119954 8.529525 1.516435 2.593313 2.642731 0.000000 4.574595 4.590507 8.886184 1.517709 2.621414 2.584066 2.530523 0.000000 4.698847 4.325020 9.171846 2.634600 1.479195 2.602158 3.894685 3.092117 0.000000 1.357666 1.216685 5.906929 2.636672 2.593838 1.473031 3.083220 3.870747 3.799562 0.000000 5.757737 5.133948 10.137532 3.824037 2.524976 3.811830 4.883813 4.310312 1.342955 4.813963 0.000000 1.452767 2.732211 3.587648 4.933648 4.966169 3.694813 5.199288 5.949061 6.000295 2.419181 6.948790 0.000000 6.895123 6.544610 11.083148 5.059864 3.893083 5.019748 6.230834 5.215317 2.479589 6.107715 1.507999 8.114447 0.000000 6.264293 5.136972 10.606384 4.461959 3.097169 4.495356 5.150752 5.262622 2.529753 5.169968 1.506481 7.266876 2.530333 0.000000 2.440735 4.096158 2.441338 5.847654 6.132413 4.701554 6.095298 6.610190 7.125722 3.637617 8.180867 1.527372 9.268486 8.643319 0.000000 2.440140 3.508196 3.482757 5.878841 5.551187 4.470481 6.315260 6.932295 6.355536 3.291861 7.105897 1.516717 8.150797 7.345726 2.420329 0.000000 3.433990 4.787378 2.404071 7.032846 6.793450 5.613955 7.484343 7.963833 7.534412 4.500693 8.307952 2.364895 9.261172 8.619203 2.423364 1.348718 0.000000 3.503589 5.127313 1.223368 7.110683 7.179833 5.815661 7.461147 7.894539 8.032592 4.734996 8.975304 2.401827 9.966038 9.402346 1.517660 2.312328 1.470947 0.000000 3.029962 3.382255 4.892018 5.819270 5.131137 4.417346 6.327913 6.996843 5.783570 3.368421 6.290138 2.607253 7.308541 6.346343 3.834957 1.486000 2.552477 3.767370 0.000000 4.824114 6.063564 2.996302 8.342882 7.940673 6.871006 8.868332 9.269439 8.526890 5.824883 9.160296 3.840897 9.987368 9.423284 3.862081 2.571799 1.507741 2.599849 3.206187 0.000000 5.266206 6.761803 3.659660 8.633153 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4.635202 4.882914 8.629549 2.154151 3.502345 3.072653 2.746650 1.094694 4.128669 4.131295 5.382218 5.928157 6.280494 6.307062 6.363925 7.069345 7.997484 7.726306 7.352607 9.368480 9.544753 9.838634 4.317537 3.089834 2.569233 3.044100 3.768116 1.766500 1.769989 0.000000 4.827900 4.922083 9.137908 2.890483 2.182121 2.808542 4.330569 2.855372 1.086969 4.164560 2.081323 6.214389 2.636332 3.489133 7.165837 6.599059 7.667744 8.063956 6.183642 8.654186 8.497393 8.543092 3.113048 2.572435 5.036161 4.623222 4.782388 2.232285 3.196482 3.833215 0.000000 2.075536 2.323120 4.200128 4.965040 5.044904 3.935614 4.923809 6.132449 6.242765 2.498063 7.138311 1.091078 8.423223 7.266555 2.189573 2.151641 3.050737 3.093054 2.934932 4.449626 5.421541 6.355703 4.878180 4.369525 4.805833 5.980203 4.396176 6.441714 7.032684 6.109710 6.606107 0.000000 2.445459 4.456275 2.833747 5.597622 5.996956 4.484498 6.013277 6.130365 6.881113 3.725419 8.019795 2.169289 9.012411 8.662520 1.093411 3.067522 3.069091 2.135261 4.390759 4.423012 4.837555 5.446445 6.359894 4.219718 5.613524 7.082763 6.014993 6.119509 7.204025 5.809917 6.762287 2.983351 0.000000 3.142834 4.419410 2.748004 6.201445 6.662647 5.251918 6.203243 6.962759 7.784118 4.140113 8.870888 2.208973 10.035098 9.268762 1.091059 3.266355 3.240988 2.164464 4.640448 4.614187 5.484422 6.358102 6.780524 5.323443 5.705742 7.265944 5.987278 7.192502 7.961310 6.595626 7.865264 2.395100 1.769564 0.000000 7.810648 7.281612 12.102747 5.604628 4.538504 5.806857 6.644229 5.668627 3.205184 6.928621 2.156322 9.043047 1.097011 2.794073 10.216837 9.139689 10.284821 10.972975 8.277796 11.035658 10.818052 10.774217 4.825049 5.857452 7.605158 6.510664 6.879001 5.270617 5.414389 6.747337 3.406698 9.281821 9.965299 10.936919 0.000000 7.200177 6.889151 11.157432 5.838604 4.538148 5.569882 7.007104 6.128130 3.207038 6.495440 2.155888 8.312643 1.097080 2.791519 9.502937 8.147080 9.212033 10.049871 7.175251 9.786016 9.466922 9.358455 4.785578 5.507301 7.938782 7.135993 7.096343 5.605822 6.180166 7.176099 3.409574 8.654302 9.304072 10.332070 1.757372 0.000000 6.843585 6.821469 10.921589 5.059165 4.089746 4.990197 6.374308 4.943754 2.611851 6.202750 2.171376 8.136346 1.092763 3.483387 9.155472 8.222204 9.251193 9.858369 7.527806 9.992989 9.635016 9.488737 4.696678 4.740920 7.194197 6.462600 6.728201 4.265839 4.955682 5.948969 2.298042 8.556393 8.776897 9.947681 1.774392 1.774306 0.000000 6.574701 5.523556 10.664105 5.309271 3.851542 5.082599 6.035444 6.164815 3.240570 5.590801 2.148310 7.457373 2.784622 1.096807 8.870600 7.311751 8.541392 9.468796 6.156803 9.186749 9.240771 9.446783 3.472553 5.499069 7.071438 6.167441 5.757867 6.061300 6.224249 7.195274 4.115727 7.494553 8.949431 9.562367 3.139789 2.596529 3.787905 0.000000 7.246354 6.014866 11.657388 5.059801 3.859461 5.349361 5.620239 5.716280 3.242573 6.097309 2.147197 8.272043 2.777757 1.096768 9.640173 8.410425 9.695405 10.451180 7.417848 10.513428 10.625190 10.854615 3.534681 5.856825 6.705251 5.441590 5.498024 5.759305 5.472150 6.776439 4.116597 8.220080 9.643601 10.222335 2.591856 3.126417 3.783781 1.756386 0.000000 5.745519 4.319069 10.109412 4.012268 2.719229 4.080003 4.452653 5.056274 2.722043 4.547650 2.188145 6.656183 3.494123 1.090169 8.072822 6.830295 8.149312 8.890784 5.873229 9.033484 9.300509 9.671650 2.050081 4.772478 5.518203 4.532180 4.108614 5.239265 5.076916 6.024684 3.797719 6.522130 8.184532 8.612391 3.801511 3.803230 4.339511 1.769260 1.767946 0.000000 2.745219 3.144170 5.487034 5.091644 4.269729 3.657725 5.798376 6.205275 4.773187 2.900947 5.275619 2.883282 6.247728 5.457688 4.172418 2.126175 3.256324 4.330458 1.095617 3.970715 4.256082 4.813321 4.173807 3.769881 6.213728 6.723227 5.364884 6.069272 7.050645 6.662103 5.143700 3.329990 4.493475 5.051831 7.236844 6.134462 6.437851 5.296759 6.546790 5.089926 0.000000 4.027422 4.443447 5.137219 6.804516 6.007245 5.378093 7.375903 7.942863 6.492054 4.426583 6.860235 3.534175 7.740784 6.876810 4.562601 2.151210 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276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6088,-.9869,-.2507;-.632,-1.1956,1.6312;5.2162,-1.3255,-.7389;-2.9709,-1.6396,-.4496;-3.0132,-.2288,.0817;-1.6962,-.7841,-.4858;-3.0901,-2.7795,.5434;-3.5834,-1.9623,-1.8002;-3.6828,.8916,-.6142;-.5655,-1.0132,.4301;-4.3709,1.8961,-.0477;1.8488,-1.1558,.4872;-4.9973,2.9754,-.8945;-4.5963,2.0653,1.4322;2.8707,-1.8959,-.3736;2.4771,.1921,.7855;3.7585,.234,.3668;4.1118,-1.0249,-.307;1.6975,1.2516,1.4768;4.7557,1.3545,.5195;4.7113,2.2965,-.5994;4.6631,3.0657,-1.5241;-3.0049,-.1806,1.1644;-1.4049,-.4358,-1.469;-2.5665,-3.6686,.1756;-4.1458,-3.0417,.6696;-2.6837,-2.5251,1.5219;-3.4307,-1.1711,-2.5358;-4.6617,-2.1227,-1.6946;-3.145,-2.8819,-2.2008;-3.5968,.8912,-1.6978;1.6296,-1.6819,1.4175;2.5347,-1.9465,-1.4129;3.0847,-2.9107,-.0348;-6.0821,3.0134,-.7358;-4.6079,3.9623,-.6156;-4.8124,2.8236,-1.9608;-4.1906,3.0266,1.7702;-5.6709,2.0889,1.6504;-4.1486,1.2784,2.0396;.8053,1.5013,.8921;2.2772,2.163,1.6239;1.3436,.8881,2.4473;4.5804,1.8941,1.4546;5.7606,.9235,.5809;4.6236,3.7456,-2.3444; 0.4321402 0.1276564 0.1104842 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= 628 RedAO= T EigKep= 1.63D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.77D-07 NBFU= 627 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= 641 641 641 641 641 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.392328103043 -964.392328103 1 9.601055492553e+02 -5.713461676877e+03 2.054491394070e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0301 307.64 0.0014 0.000 79 82 -0.16565 80 82 0.63527 81 82 0.19988 -964.244224419 2 Singlet-A 4.0792 303.94 0.0195 0.000 80 82 -0.19022 81 82 0.67719 3 Singlet-A 5.0590 245.07 0.2393 0.000 81 83 0.68774 4 Singlet-A 5.1565 240.44 0.0559 0.000 76 82 0.28386 77 82 -0.20672 78 82 0.40601 79 82 0.41784 80 82 0.14543 5 Singlet-A 5.2519 236.08 0.0693 0.000 76 82 0.32909 77 82 0.46299 78 82 -0.30439 79 82 0.22666 80 82 0.14990 6 Singlet-A 5.3265 232.77 0.0485 0.000 75 82 -0.20233 76 82 0.20175 77 82 0.32045 78 82 0.40030 79 82 -0.35614 7 Singlet-A 5.5209 224.57 0.2926 0.000 76 82 0.50294 77 82 -0.33376 78 82 -0.21045 79 82 -0.25478 8 Singlet-A 5.5555 223.17 0.0095 0.000 81 84 0.56770 81 85 -0.37863 81 87 0.12933 9 Singlet-A 5.6404 219.82 0.0582 0.000 75 82 0.60099 75 83 0.21077 78 82 0.14988 79 82 -0.16461 79 83 0.10523 10 Singlet-A 5.8713 211.17 0.0277 0.000 74 82 -0.26967 75 82 -0.25855 75 83 0.39700 78 83 -0.23138 79 83 0.30505 PT14699.400S Fri Sep 6 14:25:29 2024 -19.17567 -19.12082 -19.11889 -10.31190 -10.26731 -10.24570 -10.21228 -10.20312 -10.19926 -10.19379 -10.18795 -10.18523 -10.18282 -10.18015 -10.17673 -10.17184 -10.16621 -10.16204 -10.15820 -10.15705 -10.15654 -10.15534 -1.11403 -1.05104 -1.02983 -0.88560 -0.87591 -0.80773 -0.80541 -0.76477 -0.74742 -0.73594 -0.71466 -0.69230 -0.68760 -0.68543 -0.67594 -0.63206 -0.57986 -0.56904 -0.55591 -0.54483 -0.53626 -0.52224 -0.49973 -0.49272 -0.48029 -0.47787 -0.47084 -0.46658 -0.45616 -0.45224 -0.44098 -0.43090 -0.42821 -0.42399 -0.42075 -0.41915 -0.40564 -0.40369 -0.39786 -0.39652 -0.38822 -0.38126 -0.37965 -0.37665 -0.37523 -0.36828 -0.36392 -0.35985 -0.35221 -0.32841 -0.32020 -0.31536 -0.29527 -0.28914 -0.28366 -0.28137 -0.27273 -0.26366 -0.22771 -0.06284 -0.01661 0.00089 0.00880 0.01509 0.01682 0.01879 0.02049 0.02327 0.02827 0.03346 0.03492 0.03870 0.04299 0.04343 0.04938 0.05047 0.05269 0.05673 0.05829 0.06044 0.06411 0.06660 0.07148 0.07345 0.07548 0.07724 0.07929 0.08337 0.08980 0.09029 0.09506 0.09687 0.10377 0.10480 0.10891 0.11089 0.11350 0.11804 0.12068 0.12375 0.12654 0.13066 0.13372 0.13612 0.14047 0.14210 0.14252 0.14530 0.14639 0.15232 0.15480 0.15783 0.16066 0.16899 0.17015 0.17114 0.17414 0.17795 0.18065 0.18231 0.18349 0.18590 0.19204 0.19416 0.19619 0.19799 0.19856 0.20073 0.20563 0.20738 0.20888 0.21496 0.21782 0.21934 0.22096 0.22404 0.22543 0.22853 0.23116 0.23403 0.23656 0.23772 0.24014 0.24540 0.24612 0.24901 0.25117 0.25492 0.25709 0.25852 0.26242 0.26443 0.26953 0.27487 0.27597 0.27746 0.28047 0.28253 0.28605 0.29054 0.29121 0.29432 0.29718 0.29895 0.30077 0.30734 0.31146 0.31266 0.31374 0.31729 0.32182 0.33059 0.33474 0.33519 0.34155 0.34768 0.34902 0.35480 0.35929 0.36444 0.36823 0.37287 0.37821 0.38707 0.38897 0.39329 0.39947 0.40288 0.40795 0.42196 0.42732 0.43062 0.43646 0.44045 0.45202 0.45279 0.45922 0.46326 0.46874 0.47946 0.48277 0.49111 0.49751 0.50349 0.51121 0.52100 0.52824 0.53115 0.53437 0.54681 0.55512 0.56355 0.56773 0.57073 0.57614 0.57939 0.58123 0.58551 0.59268 0.60140 0.60605 0.61180 0.61729 0.62042 0.62296 0.63028 0.63221 0.63673 0.63978 0.64716 0.65611 0.65928 0.66186 0.66360 0.66559 0.66932 0.67725 0.67845 0.68198 0.68612 0.68900 0.69650 0.69817 0.70073 0.70224 0.70811 0.71403 0.71856 0.72378 0.72684 0.72980 0.73221 0.73573 0.74166 0.74204 0.74398 0.74976 0.75226 0.76310 0.76585 0.77004 0.77413 0.78224 0.78485 0.78908 0.79168 0.79918 0.81587 0.82169 0.82766 0.84084 0.84710 0.85526 0.85621 0.86660 0.88618 0.89293 0.90433 0.91304 0.92144 0.93355 0.93682 0.94938 0.95459 0.97550 0.98434 0.99060 1.00610 1.01274 1.02387 1.03013 1.04070 1.05059 1.05659 1.06988 1.08829 1.09422 1.09688 1.10304 1.11279 1.14206 1.14513 1.15292 1.17200 1.18139 1.18797 1.19620 1.20088 1.21249 1.21990 1.23012 1.23873 1.24833 1.25812 1.26982 1.27251 1.28887 1.29565 1.31519 1.32338 1.33180 1.34975 1.35950 1.36414 1.37472 1.38215 1.38272 1.40862 1.41012 1.41901 1.42687 1.43959 1.45059 1.45603 1.46427 1.46481 1.47171 1.47541 1.48353 1.49023 1.49770 1.50226 1.51045 1.51864 1.52052 1.53122 1.54364 1.55629 1.55859 1.56251 1.57018 1.58659 1.58794 1.59109 1.59661 1.60340 1.60544 1.60961 1.61305 1.62093 1.62299 1.63337 1.64409 1.65153 1.65635 1.66164 1.66692 1.67146 1.67877 1.69149 1.69872 1.70261 1.70825 1.71584 1.72016 1.72614 1.72824 1.73593 1.73821 1.74522 1.75273 1.75465 1.76301 1.77741 1.78273 1.78689 1.79106 1.80863 1.82500 1.83387 1.84120 1.85491 1.86239 1.87040 1.87582 1.88677 1.89925 1.90181 1.90660 1.91196 1.92717 1.93421 1.95075 1.96357 1.97542 1.99214 1.99925 2.00915 2.01663 2.02856 2.03433 2.03786 2.04407 2.06119 2.06257 2.06778 2.09204 2.09506 2.10052 2.11122 2.12089 2.14291 2.14596 2.15720 2.16552 2.18076 2.19029 2.19094 2.21904 2.22245 2.24165 2.24655 2.26038 2.28821 2.31105 2.32226 2.33108 2.33560 2.34821 2.36687 2.38329 2.39183 2.41014 2.42913 2.44128 2.45151 2.46197 2.47540 2.48223 2.48426 2.48888 2.49817 2.50929 2.51731 2.52200 2.53269 2.54343 2.54952 2.55154 2.55686 2.56557 2.56591 2.57108 2.58513 2.59552 2.60491 2.61267 2.62159 2.62930 2.63647 2.63779 2.64475 2.65429 2.65852 2.66608 2.66797 2.68341 2.69495 2.70261 2.71930 2.72539 2.72949 2.73826 2.74945 2.75759 2.77524 2.78101 2.78508 2.79586 2.81329 2.83682 2.84324 2.85610 2.86342 2.86787 2.87359 2.87817 2.88265 2.88727 2.89433 2.90113 2.91338 2.92105 2.93614 2.94786 2.95106 2.97078 2.97969 2.99828 3.00885 3.02005 3.02307 3.05429 3.05558 3.07650 3.08616 3.08979 3.10870 3.11690 3.12782 3.14847 3.16244 3.16988 3.18954 3.21278 3.22274 3.24406 3.25205 3.26368 3.28493 3.30955 3.32927 3.35201 3.36192 3.36864 3.37701 3.45978 3.49739 3.52315 3.54146 3.58350 3.61785 3.65430 3.66432 3.68452 3.70249 3.76059 3.76753 3.80015 3.80961 3.82013 3.82866 3.83400 3.83987 3.84389 3.85214 3.85485 3.86138 3.89524 3.92580 4.04597 4.09630 4.14449 4.15607 4.17034 4.22222 4.26799 4.28029 4.31070 4.40184 4.40972 4.52932 4.57270 4.59664 5.07239 5.10204 5.13404 5.21515 5.29976 5.39073 5.66155 5.73234 5.90767 23.55257 23.64627 23.69796 23.80789 23.82840 23.85749 23.88518 23.88854 23.90587 23.94015 23.94864 23.97388 23.99019 23.99584 23.99657 24.02654 24.20723 24.24765 25.12899 49.92722 50.01917 50.02741 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 O O O 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 0.142910 -0.314358 -0.415478 0.363639 0.618144 -0.024024 -0.580067 -0.586067 -0.277791 -0.573151 0.183795 -0.437218 -0.640783 -0.789057 -0.736530 0.428882 0.776014 0.145184 -0.685528 -0.253701 0.649818 -1.215035 0.163964 0.183061 0.155725 0.159106 0.159060 0.149062 0.159283 0.161054 0.131509 0.234466 0.232039 0.218539 0.158600 0.156241 0.148651 0.161898 0.162823 0.151446 0.200219 0.175901 0.200656 0.195403 0.201674 0.200022 0.00000 -5.6372 1.7859 0.9171 5.9841 -158.4768 -127.6623 -131.5522 5.8745 16.3189 1.5871 -19.2464 11.5681 7.6783 5.8745 16.3189 1.5871 -265.4792 -12.4774 -12.0273 -17.9821 58.4282 76.3462 8.0698 18.7171 -8.9316 -21.9328 -11484.7463 -2599.8269 -933.0594 187.4833 357.9408 -38.6055 -53.5408 -0.9536 -18.9344 -2156.0908 -1815.9620 -551.0725 -62.9733 -35.9111 51.4714 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-06T00:00:00.000 0 Electronic spectrum Prallethrin_RR CONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3923281 RMSD=4.780e-09 PG=C01 [X(C19H24O3)] 0 0.4753831662 -0.9850103478 -0.195735953 0 -0.751917226 -1.0683056421 1.7047149642 0 5.0791569533 -1.3566475936 -0.6934594365 0 -3.1055523264 -1.6482318543 -0.3253169502 0 -3.1442780204 -0.2053116884 0.1117610852 0 -1.8312622006 -0.7974035261 -0.4272125166 0 -3.2175046195 -2.7198753788 0.7417450034 0 -3.7277068444 -2.0593725219 -1.6471826588 0 -3.8190070489 0.8667979433 -0.652005675 0 -0.6940232445 -0.9657996331 0.4937386386 0 -4.5032286884 1.9068249164 -0.1483062148 0 1.7206486003 -1.1050516353 0.5427997854 0 -5.1357766434 2.9278386863 -1.0601582054 0 -4.7179837941 2.1735790938 1.3187337777 0 2.7364218156 -1.9008168848 -0.2744071828 0 2.3508503639 0.259370856 0.7468262831 0 3.6291961863 0.2730721132 0.3170783403 0 3.9778264986 -1.0277732213 -0.2744816565 0 1.5761032007 1.3625949502 1.3720131218 0 4.6273424114 1.4008780038 0.3880878918 0 4.5747897561 2.2667960583 -0.790332832 0 4.5198583439 2.9731050836 -1.7634743198 0 -3.1282683343 -0.0855930636 1.1887596062 0 -1.5471442674 -0.5149971476 -1.4333313014 0 -2.6964419167 -3.6315126585 0.4298858857 0 -4.2722147101 -2.9728113885 0.8926376407 0 -2.8041776622 -2.4013904432 1.6983497632 0 -3.5804408464 -1.3186920491 -2.434572211 0 -4.8051585305 -2.2120603873 -1.5234814792 0 -3.2920828956 -3.0036277785 -1.9891905634 0 -3.7407656007 0.7946572335 -1.7337517424 0 1.5081405863 -1.5684222562 1.5074645938 0 2.3930093005 -2.0199558616 -1.3056309475 0 2.95305464 -2.8910327568 0.1292670585 0 -6.2194262933 2.9766252129 -0.8965841069 0 -4.7445177073 3.9309986122 -0.849986767 0 -4.9585824973 2.7057586418 -2.1153428296 0 -4.3099945905 3.1550193698 1.5894817958 0 -5.7909831245 2.2119587089 1.5425626261 0 -4.265853141 1.4285446296 1.9736923169 0 0.6796324187 1.5733906432 0.7784792034 0 2.156640039 2.281594845 1.4543541115 0 1.2292091567 1.0642619302 2.3669728131 0 4.4586252397 2.0012839739 1.2867195274 0 5.6327391705 0.9745969454 0.4706797382 0 4.4743843431 3.5972663665 -2.6266723254 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4754,-.985,-.1957;-.7519,-1.0683,1.7047;5.0792,-1.3566,-.6935;-3.1056,-1.6482,-.3253;-3.1443,-.2053,.1118;-1.8313,-.7974,-.4272;-3.2175,-2.7199,.7417;-3.7277,-2.0594,-1.6472;-3.819,.8668,-.652;-.694,-.9658,.4937;-4.5032,1.9068,-.1483;1.7206,-1.1051,.5428;-5.1358,2.9278,-1.0602;-4.718,2.1736,1.3187;2.7364,-1.9008,-.2744;2.3508,.2594,.7468;3.6292,.2731,.3171;3.9778,-1.0278,-.2745;1.5761,1.3626,1.372;4.6273,1.4009,.3881;4.5748,2.2668,-.7903;4.5199,2.9731,-1.7635;-3.1283,-.0856,1.1888;-1.5471,-.515,-1.4333;-2.6964,-3.6315,.4299;-4.2722,-2.9728,.8926;-2.8042,-2.4014,1.6984;-3.5804,-1.3187,-2.4346;-4.8052,-2.2121,-1.5235;-3.2921,-3.0036,-1.9892;-3.7408,.7947,-1.7338;1.5081,-1.5684,1.5075;2.393,-2.02,-1.3056;2.9531,-2.891,.1293;-6.2194,2.9766,-.8966;-4.7445,3.931,-.85;-4.9586,2.7058,-2.1153;-4.31,3.155,1.5895;-5.791,2.212,1.5426;-4.2659,1.4285,1.9737;.6796,1.5734,.7785;2.1566,2.2816,1.4544;1.2292,1.0643,2.367;4.4586,2.0013,1.2867;5.6327,.9746,.4707;4.4744,3.5973,-2.6267; 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 Prallethrin_RR CONF33 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1206 A 1074 A 1074 1540 1206 81 81 1734.5148446090 46 46 46 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 -0.0452829452 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.263828 0.000000 4.645490 6.311561 0.000000 3.644140 3.161794 8.198172 0.000000 3.715432 3.000942 8.342592 1.508163 0.000000 2.325810 2.404888 6.938122 1.535613 1.537880 0.000000 4.186412 3.119954 8.529525 1.516435 2.593313 2.642731 0.000000 4.574595 4.590507 8.886184 1.517709 2.621414 2.584066 2.530523 0.000000 4.698847 4.325020 9.171846 2.634600 1.479195 2.602158 3.894685 3.092117 0.000000 1.357666 1.216685 5.906929 2.636672 2.593838 1.473031 3.083220 3.870747 3.799562 0.000000 5.757737 5.133948 10.137532 3.824037 2.524976 3.811830 4.883813 4.310312 1.342955 4.813963 0.000000 1.452767 2.732211 3.587648 4.933648 4.966169 3.694813 5.199288 5.949061 6.000295 2.419181 6.948790 0.000000 6.895123 6.544610 11.083148 5.059864 3.893083 5.019748 6.230834 5.215317 2.479589 6.107715 1.507999 8.114447 0.000000 6.264293 5.136972 10.606384 4.461959 3.097169 4.495356 5.150752 5.262622 2.529753 5.169968 1.506481 7.266876 2.530333 0.000000 2.440735 4.096158 2.441338 5.847654 6.132413 4.701554 6.095298 6.610190 7.125722 3.637617 8.180867 1.527372 9.268486 8.643319 0.000000 2.440140 3.508196 3.482757 5.878841 5.551187 4.470481 6.315260 6.932295 6.355536 3.291861 7.105897 1.516717 8.150797 7.345726 2.420329 0.000000 3.433990 4.787378 2.404071 7.032846 6.793450 5.613955 7.484343 7.963833 7.534412 4.500693 8.307952 2.364895 9.261172 8.619203 2.423364 1.348718 0.000000 3.503589 5.127313 1.223368 7.110683 7.179833 5.815661 7.461147 7.894539 8.032592 4.734996 8.975304 2.401827 9.966038 9.402346 1.517660 2.312328 1.470947 0.000000 3.029962 3.382255 4.892018 5.819270 5.131137 4.417346 6.327913 6.996843 5.783570 3.368421 6.290138 2.607253 7.308541 6.346343 3.834957 1.486000 2.552477 3.767370 0.000000 4.824114 6.063564 2.996302 8.342882 7.940673 6.871006 8.868332 9.269439 8.526890 5.824883 9.160296 3.840897 9.987368 9.423284 3.862081 2.571799 1.507741 2.599849 3.206187 0.000000 5.266206 6.761803 3.659660 8.633153 8.155311 7.110463 9.377313 9.401137 8.510873 6.313391 9.107810 4.614404 9.736780 9.529559 4.584187 3.367272 2.468895 3.387721 3.805974 1.463301 0.000000 5.872160 7.493528 4.494942 9.031719 8.506340 7.505935 9.927383 9.662385 8.672287 6.913360 9.228316 5.457640 9.681322 9.771232 5.399359 4.286089 3.523089 4.303246 4.592463 2.666959 1.203700 0.000000 3.963847 2.622781 8.515877 2.175956 1.083750 2.190951 2.673430 3.506808 2.184625 2.680180 2.765500 4.996855 4.262451 2.765492 6.311140 5.507726 6.822888 7.316103 4.925641 7.937265 8.293832 8.750152 0.000000 2.417265 3.284185 6.720391 2.222735 2.243669 1.082936 3.518885 2.680612 2.771496 2.155142 4.031742 3.864159 4.987049 4.985632 4.648929 4.532890 5.520823 5.668437 4.598911 6.716579 6.754991 7.006024 3.091877 0.000000 4.178020 3.460693 8.179050 2.161274 3.469959 3.084693 1.095374 2.801668 4.760823 3.334634 5.854226 5.089837 7.155115 6.210940 5.745202 6.380798 7.434528 7.198712 6.639530 8.886198 9.441917 10.025308 3.651836 3.808560 0.000000 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4.635202 4.882914 8.629549 2.154151 3.502345 3.072653 2.746650 1.094694 4.128669 4.131295 5.382218 5.928157 6.280494 6.307062 6.363925 7.069345 7.997484 7.726306 7.352607 9.368480 9.544753 9.838634 4.317537 3.089834 2.569233 3.044100 3.768116 1.766500 1.769989 0.000000 4.827900 4.922083 9.137908 2.890483 2.182121 2.808542 4.330569 2.855372 1.086969 4.164560 2.081323 6.214389 2.636332 3.489133 7.165837 6.599059 7.667744 8.063956 6.183642 8.654186 8.497393 8.543092 3.113048 2.572435 5.036161 4.623222 4.782388 2.232285 3.196482 3.833215 0.000000 2.075536 2.323120 4.200128 4.965040 5.044904 3.935614 4.923809 6.132449 6.242765 2.498063 7.138311 1.091078 8.423223 7.266555 2.189573 2.151641 3.050737 3.093054 2.934932 4.449626 5.421541 6.355703 4.878180 4.369525 4.805833 5.980203 4.396176 6.441714 7.032684 6.109710 6.606107 0.000000 2.445459 4.456275 2.833747 5.597622 5.996956 4.484498 6.013277 6.130365 6.881113 3.725419 8.019795 2.169289 9.012411 8.662520 1.093411 3.067522 3.069091 2.135261 4.390759 4.423012 4.837555 5.446445 6.359894 4.219718 5.613524 7.082763 6.014993 6.119509 7.204025 5.809917 6.762287 2.983351 0.000000 3.142834 4.419410 2.748004 6.201445 6.662647 5.251918 6.203243 6.962759 7.784118 4.140113 8.870888 2.208973 10.035098 9.268762 1.091059 3.266355 3.240988 2.164464 4.640448 4.614187 5.484422 6.358102 6.780524 5.323443 5.705742 7.265944 5.987278 7.192502 7.961310 6.595626 7.865264 2.395100 1.769564 0.000000 7.810648 7.281612 12.102747 5.604628 4.538504 5.806857 6.644229 5.668627 3.205184 6.928621 2.156322 9.043047 1.097011 2.794073 10.216837 9.139689 10.284821 10.972975 8.277796 11.035658 10.818052 10.774217 4.825049 5.857452 7.605158 6.510664 6.879001 5.270617 5.414389 6.747337 3.406698 9.281821 9.965299 10.936919 0.000000 7.200177 6.889151 11.157432 5.838604 4.538148 5.569882 7.007104 6.128130 3.207038 6.495440 2.155888 8.312643 1.097080 2.791519 9.502937 8.147080 9.212033 10.049871 7.175251 9.786016 9.466922 9.358455 4.785578 5.507301 7.938782 7.135993 7.096343 5.605822 6.180166 7.176099 3.409574 8.654302 9.304072 10.332070 1.757372 0.000000 6.843585 6.821469 10.921589 5.059165 4.089746 4.990197 6.374308 4.943754 2.611851 6.202750 2.171376 8.136346 1.092763 3.483387 9.155472 8.222204 9.251193 9.858369 7.527806 9.992989 9.635016 9.488737 4.696678 4.740920 7.194197 6.462600 6.728201 4.265839 4.955682 5.948969 2.298042 8.556393 8.776897 9.947681 1.774392 1.774306 0.000000 6.574701 5.523556 10.664105 5.309271 3.851542 5.082599 6.035444 6.164815 3.240570 5.590801 2.148310 7.457373 2.784622 1.096807 8.870600 7.311751 8.541392 9.468796 6.156803 9.186749 9.240771 9.446783 3.472553 5.499069 7.071438 6.167441 5.757867 6.061300 6.224249 7.195274 4.115727 7.494553 8.949431 9.562367 3.139789 2.596529 3.787905 0.000000 7.246354 6.014866 11.657388 5.059801 3.859461 5.349361 5.620239 5.716280 3.242573 6.097309 2.147197 8.272043 2.777757 1.096768 9.640173 8.410425 9.695405 10.451180 7.417848 10.513428 10.625190 10.854615 3.534681 5.856825 6.705251 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2.325040 3.531867 0.000000 5.557202 6.816167 2.663902 9.158088 8.863241 7.723828 9.594239 10.065201 9.518800 6.617673 10.197551 4.431094 11.050772 10.454388 4.148712 3.370252 2.128360 2.702497 4.173636 1.095153 2.092651 3.197496 8.854089 7.575941 9.518044 10.670904 9.169844 9.928864 11.094195 10.076194 9.630913 4.955218 4.755889 4.715969 12.097576 10.870691 11.039046 10.240308 11.540426 10.022337 4.998656 3.841761 4.795315 1.760270 0.000000 6.549712 8.236668 5.352039 9.500891 8.944419 7.994493 10.507981 10.011556 8.951821 7.567759 9.465592 6.303999 9.759984 10.104096 6.227566 5.199176 4.519987 5.212520 5.420634 3.733135 2.269884 1.066188 9.269374 7.388747 10.631018 11.491495 10.376279 9.438419 11.003419 10.212551 8.725859 7.250795 6.134367 7.211634 10.850621 9.394474 9.488789 9.753812 11.165992 10.112293 5.485551 4.874188 6.471767 4.226351 4.220636 0.000000 C19H24O3 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 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6088,-.9869,-.2507;-.632,-1.1956,1.6312;5.2162,-1.3255,-.7389;-2.9709,-1.6396,-.4496;-3.0132,-.2288,.0817;-1.6962,-.7841,-.4858;-3.0901,-2.7795,.5434;-3.5834,-1.9623,-1.8002;-3.6828,.8916,-.6142;-.5655,-1.0132,.4301;-4.3709,1.8961,-.0477;1.8488,-1.1558,.4872;-4.9973,2.9754,-.8945;-4.5963,2.0653,1.4322;2.8707,-1.8959,-.3736;2.4771,.1921,.7855;3.7585,.234,.3668;4.1118,-1.0249,-.307;1.6975,1.2516,1.4768;4.7557,1.3545,.5195;4.7113,2.2965,-.5994;4.6631,3.0657,-1.5241;-3.0049,-.1806,1.1644;-1.4049,-.4358,-1.469;-2.5665,-3.6686,.1756;-4.1458,-3.0417,.6696;-2.6837,-2.5251,1.5219;-3.4307,-1.1711,-2.5358;-4.6617,-2.1227,-1.6946;-3.145,-2.8819,-2.2008;-3.5968,.8912,-1.6978;1.6296,-1.6819,1.4175;2.5347,-1.9465,-1.4129;3.0847,-2.9107,-.0348;-6.0821,3.0134,-.7358;-4.6079,3.9623,-.6156;-4.8124,2.8236,-1.9608;-4.1906,3.0266,1.7702;-5.6709,2.0889,1.6504;-4.1486,1.2784,2.0396;.8053,1.5013,.8921;2.2772,2.163,1.6239;1.3436,.8881,2.4473;4.5804,1.8941,1.4546;5.7606,.9235,.5809;4.6236,3.7456,-2.3444; 0.4321402 0.1276564 0.1104842 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= 1074 RedAO= T EigKep= 1.02D-06 NBF= 1074 NBsUse= 1073 1.00D-06 EigRej= 4.20D-07 NBFU= 1073 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= 1188 1188 1188 1188 1188 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.398718109219 -964.455156610149 -0.056438500930 -964.455208491206 -0.000051881057 -964.455375664099 -0.000167172893 -964.455400011347 -0.000024347248 -964.455403980262 -0.000003968915 -964.455404120941 -0.000000140679 -964.455404150744 -0.000000029803 -964.455404151584 -0.000000000839 -964.455404151828 -0.000000000244 -964.455404151811 0.000000000017 -964.455404151735 0.000000000075 -964.455404152 12 9.598301118387e+02 -5.713489863410e+03 2.054731941971e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321691002 LenY= 11320235360 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. PT12619.500S Fri Sep 6 15:16:59 2024 -19.17476 -19.11958 -19.11700 -10.30844 -10.26477 -10.24355 -10.21103 -10.20196 -10.19825 -10.19237 -10.18640 -10.18398 -10.18300 -10.17843 -10.17613 -10.17046 -10.16625 -10.16116 -10.15704 -10.15591 -10.15541 -10.15412 -1.10994 -1.04733 -1.02596 -0.88388 -0.87376 -0.80657 -0.80402 -0.76337 -0.74579 -0.73475 -0.71308 -0.69134 -0.68692 -0.68429 -0.67450 -0.63065 -0.57819 -0.56757 -0.55466 -0.54382 -0.53534 -0.52114 -0.49860 -0.49132 -0.47915 -0.47668 -0.46986 -0.46566 -0.45515 -0.45141 -0.44002 -0.43043 -0.42774 -0.42313 -0.41995 -0.41848 -0.40476 -0.40267 -0.39724 -0.39539 -0.38748 -0.38077 -0.37944 -0.37580 -0.37437 -0.36771 -0.36329 -0.35893 -0.35167 -0.32784 -0.31994 -0.31446 -0.29433 -0.28879 -0.28339 -0.28103 -0.27218 -0.26294 -0.22771 -0.06209 -0.01569 -0.00014 0.00772 0.01461 0.01578 0.01798 0.01956 0.02228 0.02704 0.03219 0.03398 0.03752 0.04166 0.04271 0.04796 0.04951 0.05150 0.05554 0.05691 0.05916 0.06285 0.06505 0.06994 0.07199 0.07405 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0.96104 0.97155 0.97645 0.98411 0.98873 0.99080 0.99102 0.99642 1.00458 1.00853 1.01062 1.02060 1.02285 1.02977 1.03816 1.04515 1.05175 1.05451 1.06088 1.06149 1.06619 1.07192 1.08010 1.08797 1.09189 1.09564 1.10093 1.10383 1.11193 1.11717 1.12286 1.12338 1.12681 1.13452 1.13833 1.14175 1.14696 1.14986 1.15185 1.15837 1.16109 1.16624 1.17119 1.17168 1.17812 1.18044 1.18798 1.19271 1.19516 1.19894 1.20425 1.20729 1.21256 1.22072 1.22327 1.22679 1.23320 1.23650 1.23703 1.24470 1.24911 1.25445 1.25879 1.26292 1.27084 1.27425 1.28062 1.28338 1.29473 1.29631 1.29876 1.30197 1.30529 1.31028 1.31350 1.31909 1.32316 1.32692 1.33621 1.33942 1.34706 1.35056 1.35295 1.36231 1.36446 1.37016 1.37095 1.37612 1.38007 1.38319 1.38907 1.39183 1.39469 1.40097 1.40772 1.41650 1.42322 1.42386 1.42970 1.43870 1.44116 1.44308 1.44794 1.45075 1.45660 1.46579 1.46968 1.47139 1.47399 1.47870 1.48312 1.48836 1.49102 1.49683 1.50239 1.50467 1.51441 1.51911 1.52598 1.53377 1.54034 1.54247 1.54576 1.55335 1.55968 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2.65442 2.65981 2.68049 2.69332 2.69535 2.70621 2.71712 2.73595 2.76442 2.77217 2.78259 2.78760 2.79538 2.80647 2.80846 2.81390 2.82621 2.82793 2.83557 2.83831 2.84724 2.85234 2.85407 2.87716 2.88166 2.88964 2.89947 2.90254 2.91474 2.91784 2.92244 2.93132 2.93423 2.94259 2.95433 2.96168 2.96414 2.97082 2.97449 2.98066 2.98697 2.99374 3.00018 3.00235 3.01228 3.01573 3.02278 3.02627 3.02918 3.03320 3.04104 3.05105 3.05658 3.05673 3.06848 3.07235 3.08192 3.09051 3.09497 3.10187 3.10583 3.11285 3.11590 3.12597 3.13609 3.14401 3.14708 3.15425 3.15843 3.16066 3.17647 3.18023 3.18492 3.18866 3.19719 3.20454 3.21077 3.22119 3.23159 3.23602 3.24119 3.24562 3.25353 3.26013 3.26331 3.26515 3.27176 3.27454 3.28191 3.28739 3.28967 3.29731 3.30510 3.30766 3.31606 3.32123 3.33340 3.34382 3.34437 3.34849 3.35788 3.36165 3.36435 3.37586 3.37963 3.38443 3.39439 3.39586 3.41220 3.42104 3.43287 3.43644 3.44814 3.45614 3.47292 3.47366 3.50771 3.51034 3.52931 3.53385 3.53638 3.55084 3.56044 3.57142 3.57579 3.59086 3.59841 3.60526 3.62185 3.62888 3.64073 3.64917 3.65678 3.66204 3.66855 3.67890 3.68704 3.69193 3.70665 3.70862 3.71267 3.72764 3.73746 3.74890 3.75877 3.76159 3.77281 3.77891 3.79164 3.80606 3.81003 3.82166 3.82793 3.84126 3.85532 3.86421 3.87282 3.88364 3.90211 3.90511 3.91726 3.92696 3.94343 3.94758 3.94896 3.95544 3.95953 3.97876 3.98288 3.99488 3.99952 4.00732 4.02484 4.03720 4.05376 4.06160 4.06817 4.08382 4.08799 4.10236 4.10878 4.12618 4.13359 4.15810 4.16962 4.17856 4.19263 4.21606 4.23812 4.24559 4.25349 4.26438 4.27422 4.29294 4.31496 4.32809 4.33650 4.34170 4.34757 4.35406 4.35938 4.36346 4.36746 4.36864 4.37471 4.37686 4.38369 4.38736 4.39417 4.40250 4.40825 4.41302 4.42065 4.42615 4.43651 4.44533 4.44889 4.45836 4.46401 4.47617 4.48399 4.49886 4.50544 4.51578 4.51979 4.52511 4.52839 4.53549 4.54793 4.54860 4.56704 4.56805 4.56930 4.57324 4.58021 4.58721 4.59405 4.61774 4.62510 4.62962 4.64717 4.65501 4.66190 4.67049 4.67780 4.68337 4.69353 4.70669 4.72512 4.73457 4.74573 4.76595 4.76905 4.77860 4.78822 4.80094 4.81007 4.81967 4.84098 4.86811 4.88867 4.89674 4.91143 4.91905 4.95081 4.97949 4.99261 5.01670 5.06877 5.09060 5.10650 5.11628 5.11856 5.12192 5.17823 5.22487 5.30246 5.31181 5.34490 5.36504 5.38866 5.41551 5.42560 5.44117 5.47024 5.49711 5.52512 5.53795 5.55123 5.55852 5.56047 5.60401 5.61458 5.62130 5.64395 5.65544 5.68888 5.69960 5.73189 5.73832 5.74114 5.75488 5.76129 5.76560 5.77974 5.78288 5.79695 5.79984 5.80684 5.81599 5.82165 5.82608 5.84737 5.86281 5.86924 5.88368 5.91365 5.93816 5.94257 6.01040 6.02321 6.03170 6.12850 6.13676 6.18737 6.30797 6.35221 6.38840 6.45167 6.61168 6.63569 6.68970 6.95918 7.01383 7.01600 7.07648 7.10315 7.12858 7.14032 7.14137 7.16290 7.19336 7.21590 7.22928 7.23524 7.27444 7.28207 7.29071 7.30043 7.30414 7.31003 7.33764 7.36050 7.36538 7.37121 7.37857 7.38256 7.39820 7.40155 7.40770 7.43346 7.43669 7.44360 7.45991 7.46422 7.46661 7.50111 7.50416 7.55364 7.56762 7.57356 7.59505 7.60915 7.61977 7.64752 7.66515 7.67897 7.68676 7.70485 7.71469 7.72096 7.74684 7.75721 7.78736 7.79549 7.79826 7.82679 7.84139 7.85243 7.87834 7.92184 7.94461 7.96926 7.99517 8.02335 8.02406 8.04623 8.05322 8.06399 8.07414 8.09082 8.09741 8.10750 8.11406 8.12450 8.13298 8.15092 8.16447 8.17767 8.23529 8.27618 8.28169 8.31621 8.39930 8.41129 8.41800 8.46019 8.48487 8.52142 8.60764 8.61101 8.62534 8.64661 8.70245 8.74582 8.76142 8.91064 9.03508 9.29965 14.40505 14.44278 14.44561 14.46059 14.47117 14.49037 14.61945 14.67055 14.69801 14.80336 14.81374 14.97892 15.04036 15.10207 15.21683 23.99438 24.22891 24.26022 24.33757 24.44699 24.45153 24.45781 24.52235 24.53159 24.59693 24.64224 24.66681 24.72061 24.76622 25.11291 25.16011 25.67211 25.72565 27.02613 50.25301 50.41932 50.50741 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 O O O 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 -0.515900 -0.766905 -0.873578 0.275606 0.490897 -0.044797 -0.552506 -0.506473 -0.762576 0.218403 0.480938 0.529054 -0.582509 -0.564015 -0.251640 0.094975 0.371147 0.055938 -0.544613 -0.488774 0.081413 -0.177453 0.142381 0.130497 0.151883 0.147851 0.167871 0.159361 0.153130 0.150345 0.148039 0.169471 0.200699 0.172703 0.167425 0.165522 0.139519 0.166436 0.164176 0.163008 0.216001 0.158229 0.182908 0.182784 0.183510 0.249619 -0.00000 -5.5722 1.7853 0.8763 5.9165 -158.0784 -127.6968 -131.3820 5.9516 16.1549 1.6473 -19.0260 11.3556 7.6704 5.9516 16.1549 1.6473 -261.9978 -12.6173 -11.5313 -17.4290 57.5647 76.1893 8.8462 18.3554 -8.9064 -21.8708 -11453.3775 -2600.5758 -932.6270 187.5047 354.1301 -38.7760 -52.5693 -1.4822 -19.0450 -2156.8911 -1815.0761 -551.5384 -61.6408 -35.9723 51.1783 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-06T00:00:00.000 0 Single Point Prallethrin_RR CONF33octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.4554042 RMSD=1.659e-09 Dipole=-2.1898635,0.7243701,0.3132235 Quadrupole=-13.9734483,8.5889533,5.3844949,5.2247154,11.8318331,0.9918756 PG=C01 [X(C19H24O3)] 0 0.4753831662 -0.9850103478 -0.195735953 0 -0.751917226 -1.0683056421 1.7047149642 0 5.0791569533 -1.3566475936 -0.6934594365 0 -3.1055523264 -1.6482318543 -0.3253169502 0 -3.1442780204 -0.2053116884 0.1117610852 0 -1.8312622006 -0.7974035261 -0.4272125166 0 -3.2175046195 -2.7198753788 0.7417450034 0 -3.7277068444 -2.0593725219 -1.6471826588 0 -3.8190070489 0.8667979433 -0.652005675 0 -0.6940232445 -0.9657996331 0.4937386386 0 -4.5032286884 1.9068249164 -0.1483062148 0 1.7206486003 -1.1050516353 0.5427997854 0 -5.1357766434 2.9278386863 -1.0601582054 0 -4.7179837941 2.1735790938 1.3187337777 0 2.7364218156 -1.9008168848 -0.2744071828 0 2.3508503639 0.259370856 0.7468262831 0 3.6291961863 0.2730721132 0.3170783403 0 3.9778264986 -1.0277732213 -0.2744816565 0 1.5761032007 1.3625949502 1.3720131218 0 4.6273424114 1.4008780038 0.3880878918 0 4.5747897561 2.2667960583 -0.790332832 0 4.5198583439 2.9731050836 -1.7634743198 0 -3.1282683343 -0.0855930636 1.1887596062 0 -1.5471442674 -0.5149971476 -1.4333313014 0 -2.6964419167 -3.6315126585 0.4298858857 0 -4.2722147101 -2.9728113885 0.8926376407 0 -2.8041776622 -2.4013904432 1.6983497632 0 -3.5804408464 -1.3186920491 -2.434572211 0 -4.8051585305 -2.2120603873 -1.5234814792 0 -3.2920828956 -3.0036277785 -1.9891905634 0 -3.7407656007 0.7946572335 -1.7337517424 0 1.5081405863 -1.5684222562 1.5074645938 0 2.3930093005 -2.0199558616 -1.3056309475 0 2.95305464 -2.8910327568 0.1292670585 0 -6.2194262933 2.9766252129 -0.8965841069 0 -4.7445177073 3.9309986122 -0.849986767 0 -4.9585824973 2.7057586418 -2.1153428296 0 -4.3099945905 3.1550193698 1.5894817958 0 -5.7909831245 2.2119587089 1.5425626261 0 -4.265853141 1.4285446296 1.9736923169 0 0.6796324187 1.5733906432 0.7784792034 0 2.156640039 2.281594845 1.4543541115 0 1.2292091567 1.0642619302 2.3669728131 0 4.4586252397 2.0012839739 1.2867195274 0 5.6327391705 0.9745969454 0.4706797382 0 4.4743843431 3.5972663665 -2.6266723254