Gaussian 16 GINC-HAMILTON05 APULGAR Optimization Bioallethrin_S CONF209 octanol EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 82 82 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H26O3)] C1[X(C19H26O3)] 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;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5226,.0806,-.2741;.6466,-1.267,-1.6157;-4.6591,-1.8634,.1672;2.7147,-1.2206,.7151;3.1468,-.2094,-.3021;1.7265,-.1733,.2214;2.5854,-2.6644,.2953;3.1829,-1.0639,2.141;4.0543,.912,.0416;.6021,-.5248,-.6633;5.3278,1.0334,-.3442;-1.7161,-.206,-1.0093;6.149,2.2183,.0661;6.0494,.0278,-1.1875;-2.3814,-1.511,-.5893;-2.7181,.8684,-.6864;-3.8869,.3562,-.2721;-3.7792,-1.1051,-.1803;-2.3669,2.2981,-.8578;-5.1227,1.0963,.107;-5.1246,1.6195,1.5144;-4.1351,1.5262,2.394;3.2437,-.6045,-1.3088;1.5063,.6149,.9334;3.5137,-3.192,.5234;1.7836,-3.1654,.8427;2.3961,-2.7894,-.7676;4.1904,-1.469,2.255;3.2076,-.0252,2.4683;2.529,-1.611,2.823;3.6374,1.6937,.6708;-1.4976,-.188,-2.0807;7.0249,1.9083,.6426;6.5299,2.7555,-.8067;5.5811,2.9242,.6723;5.4363,-.826,-1.4714;6.4291,.4876,-2.1039;6.9228,-.358,-.6544;-1.8731,-1.9711,.2614;-2.4144,-2.2537,-1.3871;-1.8666,2.4658,-1.8135;-1.6707,2.6179,-.0788;-3.2395,2.9469,-.8051;-5.2837,1.9377,-.5741;-5.9957,.4505,-.027;-6.0411,2.1231,1.8072;-4.2398,1.9358,3.3908;-3.197,1.0316,2.1714; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500995/Gau-3085667.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500995/" 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 Bioallethrin_S CONF209 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 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 21 22 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 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3353 1.4308 1.2083 1.2124 1.4979 1.5222 1.5092 1.509 1.5141 1.4831 1.0858 1.4732 1.0848 1.0919 1.0924 1.0869 1.0919 1.0893 1.0918 1.3361 1.0866 1.4989 1.4978 1.5239 1.5041 1.0936 1.0935 1.0934 1.0901 1.0888 1.0933 1.0935 1.5119 1.0926 1.0904 1.3417 1.4822 1.4681 1.4895 1.0918 1.0926 1.0887 1.5015 1.0944 1.0942 1.3272 1.086 1.0827 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 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 21 21 21 22 22 22 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 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.5186 118.7919 118.8214 120.8191 115.8828 112.8784 121.9782 114.1873 118.4165 114.3894 115.8111 121.7434 114.7576 120.1766 115.7622 114.3662 109.3509 111.2376 113.3943 107.3142 107.264 108.0294 110.2702 112.949 110.6286 107.5526 107.5482 107.6842 125.8037 116.318 117.8761 122.6293 111.0812 126.2861 120.9946 124.1114 114.8916 113.2088 107.5951 109.4786 105.1694 111.7972 109.3742 111.0437 111.1442 112.2531 106.3238 107.9271 107.8917 113.7045 110.9074 110.318 107.8633 107.4735 106.236 104.3755 111.844 113.2526 109.4252 110.6609 107.2722 111.9595 120.4173 127.6171 109.5946 127.7102 122.6514 125.49 125.959 108.5508 110.9782 110.5428 112.2941 106.6912 108.5458 107.5659 114.3774 110.2185 109.7245 108.3808 108.6353 105.0763 126.5709 114.5426 118.8859 120.7597 122.7744 116.4585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 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 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 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 20 20 20 20 20 20 21 21 21 21 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 21 21 21 21 21 21 22 22 22 22 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 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 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 22 46 22 46 22 46 47 48 47 48 1.7155 -177.655 81.3713 -162.8646 -44.0936 -141.9365 5.5347 2.0364 149.5077 0.8639 145.9032 -141.5688 3.4706 94.3868 -147.2605 -25.26 164.9339 -76.7134 45.2871 -51.6053 66.7475 -171.252 -82.1808 38.184 158.9729 -150.8319 -30.4671 90.3217 63.8003 -175.8349 -55.0461 136.0531 -8.0949 -6.0279 -150.1759 108.874 -70.56 -179.667 0.899 -38.1097 142.4562 136.4367 -42.9056 -153.3432 27.3145 -8.7275 171.9302 179.9138 -0.6694 -0.6601 178.7567 120.0451 -121.811 -0.87 -59.4225 58.7214 179.6623 0.3487 122.1079 -120.4658 179.7975 -58.4433 58.983 122.6694 4.4646 -116.8949 5.4737 -112.7311 125.9095 -113.1205 128.6746 7.3152 -126.9499 53.8842 -5.9973 174.8368 114.212 -64.9539 176.5985 -3.5484 -63.5551 116.2981 54.4438 -125.7031 3.8324 -178.5484 -177.0757 0.5435 45.4654 -72.7102 167.1586 -133.558 108.2664 -11.8648 179.8047 -0.0476 2.0416 -177.8107 -82.4253 39.9742 155.2204 94.9106 -142.6899 -27.4437 2.7629 -177.5401 -120.6315 59.0655 125.7085 -54.5945 -179.7369 -0.7645 0.5779 179.5502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 640 A 1000 662 1781.6778064406 48 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= 640 RedAO= T EigKep= 1.46D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.35D-07 NBFU= 639 Berny optimization. local minimum Step number 33 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00136 0.00234 0.00253 0.00365 0.00577 0.00749 0.00825 0.00850 0.00953 0.01102 0.01282 0.01356 0.01423 0.01702 0.01772 0.01843 0.02060 0.02151 0.02269 0.02401 0.02663 0.02991 0.03058 0.03104 0.03526 0.03762 0.04506 0.04744 0.04792 0.05177 0.05281 0.05541 0.05586 0.05737 0.05893 0.05987 0.06230 0.06451 0.06892 0.07047 0.07169 0.07343 0.07483 0.07579 0.07642 0.08316 0.09720 0.09774 0.10379 0.10476 0.12455 0.13469 0.14305 0.14881 0.15683 0.15858 0.15901 0.15958 0.15987 0.15998 0.15999 0.16003 0.16012 0.16020 0.16024 0.16038 0.16046 0.16065 0.16081 0.16224 0.16319 0.16601 0.16956 0.17970 0.19397 0.21829 0.21846 0.22111 0.22980 0.23302 0.24193 0.24686 0.24794 0.24971 0.25096 0.25432 0.25860 0.28670 0.29052 0.29315 0.30126 0.30514 0.31294 0.31696 0.32018 0.32155 0.32713 0.33152 0.34032 0.34119 0.34223 0.34333 0.34379 0.34403 0.34422 0.34442 0.34490 0.34501 0.34522 0.34563 0.34589 0.34596 0.34612 0.34630 0.34669 0.34795 0.34831 0.34908 0.34962 0.35021 0.35229 0.35274 0.35395 0.35443 0.35543 0.35654 0.35700 0.36832 0.39062 0.39807 0.40600 0.55558 0.56886 0.60738 0.63540 0.96004 0.99725 -2.52585635e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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-2.47973 -0.46218 0.09729 -3.05165 -2.06258 1.07167 2.22373 -0.92521 3.13709 -0.00764 0.00317 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.005096 0.000913 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.868669e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 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 21 22 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 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3543 1.4545 1.2172 1.2242 1.5095 1.5366 1.5164 1.5174 1.5344 1.4796 1.0838 1.4734 1.0831 1.095 1.0954 1.09 1.0953 1.0911 1.0947 1.3428 1.0871 1.508 1.5064 1.5303 1.5111 1.0927 1.097 1.0971 1.0928 1.0902 1.0968 1.0968 1.5186 1.0931 1.0911 1.3494 1.4864 1.4722 1.497 1.0959 1.0953 1.0904 1.5115 1.0965 1.0961 1.3315 1.0886 1.0853 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 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 21 21 21 22 22 22 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 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.0237 118.064 120.1306 119.8348 115.6743 113.1061 123.5807 113.1699 119.3606 112.3065 116.0198 121.6484 114.9763 119.3424 117.0681 114.1215 109.3964 110.6579 112.5537 107.7707 108.0941 108.2206 110.087 112.8803 110.0323 108.0226 107.8371 107.8207 126.868 115.6901 117.4415 122.5036 110.8503 126.6457 120.7432 125.0778 114.179 113.2299 107.2236 107.9132 105.3884 112.3355 110.6331 110.7619 110.7277 112.2112 106.4408 108.2401 108.2413 113.8536 110.2313 110.1599 107.9914 107.8986 106.4012 104.1354 111.0411 113.6826 109.245 110.7452 107.9254 111.7358 120.2036 128.0579 109.638 128.2696 122.0777 125.2064 126.0735 108.7188 110.3169 109.7941 112.2727 106.6053 109.2063 108.4672 114.9848 110.1594 108.7453 108.3915 108.2968 105.8598 126.6282 114.224 119.1465 120.9419 122.2387 116.8192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 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 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 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 20 20 20 20 20 20 21 21 21 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 21 21 21 21 21 21 22 22 22 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 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 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 22 46 22 46 22 46 47 48 47 -0.3596 179.8774 77.9935 -166.1966 -46.992 -142.1937 6.7766 3.2566 152.2269 0.1058 144.8616 -140.9399 3.816 90.1271 -151.2819 -30.0557 160.3821 -81.0268 40.1994 -57.6461 60.9449 -177.8288 -83.0035 37.7863 158.2793 -152.3318 -31.542 88.951 64.0342 -175.176 -54.683 134.361 -10.1036 -6.4301 -150.8947 142.319 -37.8893 -145.2516 34.5402 -5.854 173.9377 129.0133 -50.7376 -161.4716 18.7775 -16.0171 164.2321 179.841 -0.2353 0.0525 179.9762 120.9626 -121.1919 -0.1259 -58.9689 58.8765 179.9426 -0.2927 121.2335 -121.6453 179.6354 -58.8384 58.2828 122.9359 5.4802 -116.4455 6.0421 -111.4136 126.6607 -114.5025 128.0418 6.1161 -126.6022 53.9486 -5.6972 174.8535 115.9582 -63.4911 174.8776 -4.7376 -66.4315 113.9534 52.3084 -127.3067 2.7404 -178.6494 -177.8641 0.746 53.6629 -63.5389 175.7171 -125.6873 117.1108 -3.6331 -178.2102 1.4007 3.0776 -177.3115 -83.3372 39.4739 155.0693 95.1179 -142.071 -26.4756 5.5699 -174.8485 -118.1831 61.3985 127.4065 -53.0119 179.7449 -0.4385 0.1818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0486235229 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5226,.0806,-.2741;.6466,-1.267,-1.6157;-4.6591,-1.8634,.1672;2.7147,-1.2205,.7151;3.1468,-.2094,-.3021;1.7265,-.1733,.2214;2.5854,-2.6644,.2953;3.1829,-1.0639,2.141;4.0543,.912,.0416;.6021,-.5248,-.6632;5.3278,1.0334,-.3442;-1.7161,-.206,-1.0093;6.149,2.2183,.0661;6.0494,.0278,-1.1875;-2.3814,-1.511,-.5893;-2.7181,.8684,-.6864;-3.8869,.3562,-.2721;-3.7792,-1.1051,-.1803;-2.3669,2.2981,-.8578;-5.1227,1.0963,.107;-5.1246,1.6195,1.5144;-4.1351,1.5262,2.394;3.2437,-.6045,-1.3088;1.5063,.6149,.9334;3.5137,-3.192,.5234;1.7836,-3.1654,.8428;2.3961,-2.7894,-.7676;4.1904,-1.469,2.255;3.2076,-.0252,2.4683;2.529,-1.611,2.823;3.6374,1.6937,.6708;-1.4976,-.188,-2.0807;7.0249,1.9083,.6426;6.5299,2.7555,-.8067;5.5811,2.9242,.6723;5.4363,-.826,-1.4714;6.4291,.4876,-2.1039;6.9228,-.358,-.6544;-1.8731,-1.9711,.2614;-2.4144,-2.2537,-1.3871;-1.8666,2.4658,-1.8135;-1.6707,2.6179,-.0788;-3.2395,2.9469,-.8051;-5.2837,1.9377,-.5741;-5.9957,.4505,-.027;-6.0411,2.1231,1.8072;-4.2398,1.9358,3.3908;-3.197,1.0316,2.1714; 0.000000 2.232277 0.000000 4.591780 5.628916 0.000000 3.626524 3.116429 7.422021 0.000000 3.680966 3.015836 7.992991 1.497894 0.000000 2.317009 2.395258 6.605712 1.522155 1.514091 0.000000 4.185524 3.060020 7.289725 1.509168 2.588203 2.635977 0.000000 4.568780 4.537380 8.126074 1.509004 2.588456 2.568933 2.515042 0.000000 4.662565 4.371260 9.145657 2.606939 1.483062 2.574705 3.874661 3.011813 0.000000 1.335319 1.208308 5.492003 2.616640 2.589443 1.473193 3.070781 3.849048 3.805147 0.000000 5.927880 5.368640 10.411088 3.609804 2.510603 3.839939 4.647966 3.895553 1.336117 4.986130 0.000000 1.430799 2.660037 3.576646 4.861603 4.914085 3.656146 5.123332 5.887412 5.970994 2.365538 7.182959 0.000000 7.013965 6.726981 11.553585 4.903177 3.878472 5.030129 6.049166 4.886235 2.468689 6.230902 1.498877 8.300216 0.000000 6.635445 5.572323 10.958314 4.037166 3.043947 4.551155 4.631008 4.526326 2.504624 5.500302 1.497784 7.771128 2.525834 0.000000 2.467368 3.206555 2.425732 5.268445 5.686659 4.395672 5.175118 6.214269 6.905699 3.143220 8.121961 1.523885 9.333039 8.591016 0.000000 2.368706 4.091996 3.458133 5.986916 5.975492 4.654444 6.447538 6.822783 6.811613 3.600769 8.054840 1.504146 9.000777 8.822002 2.405051 0.000000 3.375581 4.999262 2.390781 6.858726 7.056496 5.659916 7.164927 7.604137 7.966884 4.591392 9.239831 2.360488 10.212810 9.983854 2.419413 1.341684 0.000000 3.467018 4.655560 1.212424 6.556380 6.984756 5.598458 6.570036 7.339089 8.092154 4.445929 9.356147 2.398346 10.472589 9.944873 1.511889 2.297106 1.468131 0.000000 2.942641 4.729161 4.860326 6.377852 6.082518 4.901857 7.104932 7.148145 6.630393 4.101414 7.814768 2.591656 8.566207 8.723390 3.818571 1.482155 2.534658 3.746372 0.000000 4.726292 6.468215 2.996422 8.195283 8.381960 6.966855 8.578612 8.819725 9.179146 5.999616 10.460410 3.814066 11.327484 11.297560 3.846776 2.542373 1.489537 2.594965 3.157488 0.000000 5.171522 7.171848 3.763296 8.376075 8.663707 7.198845 8.903959 8.752583 9.323181 6.491169 10.632442 4.617241 11.381953 11.605693 4.663737 3.346444 2.513819 3.479307 3.700318 1.501458 0.000000 4.717881 6.836982 4.089383 7.568553 7.956579 6.478216 8.193287 7.766988 8.542695 5.999576 9.863375 4.520462 10.566942 10.899415 4.604382 3.453920 2.922118 3.698357 3.781053 2.527942 1.327211 0.000000 3.965531 2.697828 8.137442 2.180697 1.085811 2.197545 2.692482 3.480792 2.186492 2.720492 2.820745 4.984847 4.277760 2.878637 5.742990 6.172549 7.269389 7.130627 6.333052 8.654187 9.107410 8.526299 0.000000 2.420729 3.283055 6.688911 2.208306 2.212893 1.084760 3.510691 2.662288 2.715849 2.160004 4.051011 3.851231 4.987714 5.048031 4.685376 4.531414 5.532384 5.668840 4.587255 6.697672 6.731677 5.898271 3.087512 0.000000 5.257169 4.062291 8.287717 2.135852 3.116406 3.521047 1.091895 2.693530 4.167485 4.123022 4.679575 6.214231 6.035375 4.441243 6.230275 7.535624 8.245699 7.618186 8.162711 9.651448 9.937393 9.179563 3.181987 4.323208 0.000000 4.135503 3.307712 6.607598 2.159960 3.450544 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0.5378273 0.1124671 0.1085348 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= 650 650 650 650 650 MxSgAt= 48 MxSgA2= 48. 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= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.39D-07 NBFU= 639 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= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 1.55498537e+00 1.99860544e+00 -1.56135961e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 1 1 -0.002681794 0.008637579 0.009056147 0.001132817 -0.009157016 -0.012949232 -0.012959365 -0.012034761 0.004656566 0.001930936 -0.005898379 0.003387696 0.006210562 0.002858184 -0.005439580 -0.007417289 0.004897278 0.000845422 -0.000037431 -0.003906147 -0.001484335 0.000344032 0.001042354 0.004347028 -0.002041489 0.001603340 0.000400914 0.010583791 0.001074765 0.006964141 0.000801262 0.000550578 -0.000497081 -0.007554342 -0.000605295 -0.006153950 0.001466058 0.002969882 0.001198423 0.000886461 -0.003154135 -0.002082181 0.002038538 -0.005465810 -0.001042523 0.002769686 0.004257513 -0.001903447 -0.003463999 -0.001501755 -0.000084493 0.008013675 0.009146234 -0.002945030 -0.000403921 0.003179995 -0.000727092 -0.002504254 0.000621321 -0.002227053 -0.002782525 0.001325835 0.001177796 0.002480422 -0.000491360 0.003738737 -0.001003757 -0.000319649 0.000361519 -0.001248427 -0.000573308 -0.001033071 0.002186479 -0.000561182 0.000997821 -0.001694449 -0.000482078 0.001227659 -0.001342783 0.001251412 -0.001793096 0.002157494 -0.000896003 -0.000257201 -0.000000624 0.001725393 0.000040798 -0.001665148 -0.001268502 0.000962301 -0.000490513 0.000228703 0.000723722 0.002320280 -0.000029721 0.000635148 0.001954193 -0.001161121 0.001004958 0.000779055 0.000794792 -0.002235345 -0.001234462 0.001066464 0.001105841 -0.001232054 -0.000983459 -0.000065029 0.000754373 0.001509927 -0.001762144 0.001888181 -0.000490803 0.001377572 0.000774715 0.000829731 0.000630003 -0.000600158 -0.000727378 -0.000628927 0.001508854 -0.000484336 -0.001922340 0.001778547 -0.000570781 0.001550750 -0.001512100 0.000556010 0.000466343 0.000230013 0.001338889 -0.001026260 -0.000452547 -0.002050979 0.000359446 -0.001705798 0.000778075 0.000324085 -0.000074905 0.000988548 0.001667068 0.001113709 -0.000418844 -0.000948496 0.012959365 0.003419337 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.649270420009 -965.649271633261 -0.000001213253 -965.649271641164 -0.000000007903 -965.649271646830 -0.000000005666 -965.649271647476 -0.000000000646 -965.649271647496 -0.000000000020 -965.649271647528 -0.000000000032 -965.649271647566 -0.000000000038 -965.649271647554 0.000000000013 -965.649271648 9 9.613158451377e+02 -5.793352802724e+03 2.093361810280e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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) PT242473.400S 2024-10-10T13:16:12.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 H H 0.139756 -0.326862 -0.413734 0.375849 0.341715 0.080946 -0.633115 -0.596546 -0.120488 -0.389322 0.074042 -0.675924 -0.640348 -0.800275 -0.083692 0.199621 1.131606 -0.218857 -0.596724 -0.863358 0.049949 -0.484800 0.176388 0.179636 0.156680 0.157887 0.166988 0.155083 0.151323 0.158818 0.135519 0.230702 0.155710 0.155389 0.146973 0.148952 0.159319 0.160806 0.229235 0.222147 0.182051 0.200932 0.174815 0.188526 0.186482 0.158882 0.154536 0.156785 -0.00000 -19.17473 -19.11867 -19.11831 -10.31046 -10.26400 -10.24426 -10.20762 -10.19909 -10.18761 -10.18584 -10.18435 -10.17871 -10.17844 -10.17745 -10.17636 -10.17026 -10.16179 -10.15970 -10.15821 -10.15671 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2.70837 2.72734 2.73132 2.73562 2.74464 2.75672 2.75982 2.77186 2.77518 2.78200 2.78458 2.79695 2.82394 2.82915 2.84158 2.85593 2.85662 2.87209 2.88255 2.88535 2.89062 2.89552 2.90435 2.92230 2.92656 2.94181 2.94871 2.95372 2.96912 2.98013 2.98151 3.00536 3.01767 3.04919 3.06027 3.07482 3.07859 3.09032 3.11074 3.12442 3.12869 3.14053 3.16597 3.17067 3.17302 3.19476 3.20802 3.22265 3.23323 3.24691 3.26475 3.29743 3.31346 3.34061 3.35556 3.36182 3.37455 3.45129 3.49711 3.53032 3.55223 3.58549 3.62557 3.65802 3.67193 3.68530 3.70005 3.76700 3.76765 3.78586 3.80065 3.80779 3.81577 3.82832 3.83403 3.83966 3.84350 3.85211 3.85531 3.86923 3.88784 3.92793 3.98997 4.04985 4.08071 4.14902 4.19818 4.21114 4.26791 4.28123 4.30327 4.31464 4.40676 4.44952 4.53785 4.57327 4.59724 5.07921 5.09326 5.11744 5.22054 5.29877 5.40437 5.66329 5.73934 5.89635 23.65225 23.69730 23.77739 23.80750 23.83237 23.87022 23.88037 23.89154 23.91269 23.93966 23.95297 23.97514 23.98618 23.99476 23.99768 24.01681 24.20352 24.24814 24.27413 49.93378 50.02263 50.02938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 H H 0.105008 -0.320452 -0.415062 0.267365 0.540781 -0.095904 -0.584978 -0.584701 -0.180192 -0.451999 0.149965 -0.483501 -0.642963 -0.770410 -0.092544 0.123730 1.118080 -0.215525 -0.582230 -0.888004 0.045196 -0.491889 0.165797 0.184499 0.159890 0.155895 0.158800 0.159481 0.149230 0.161256 0.129699 0.227110 0.158475 0.156273 0.147989 0.150832 0.160678 0.161725 0.235560 0.220488 0.186744 0.195237 0.175181 0.189704 0.185488 0.160496 0.156276 0.157430 -0.00000 1.51369623e+00 2.10576117e+00 4.04981636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8474 5.3523 1.0294 6.6715 -141.3160 -138.0786 -132.5913 -20.4715 4.5195 -5.7236 -3.9874 -0.7500 4.7374 -20.4715 4.5195 -5.7236 137.3297 14.4283 -0.3965 31.8433 128.8174 -13.2728 -5.3882 7.4460 0.8926 3.0600 -11451.4097 -1766.4661 -1260.0250 -551.4771 -122.1560 -86.2290 -31.2707 12.7386 5.9600 -2333.9847 -2097.0771 -493.2304 -32.7113 13.5945 5.0084 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -965.6492716 1.675E-9 2.647E-6 -3.2206277,-0.5455399,3.7661677,-15.0514404,4.502434,-3.543339 C01 [X(C19H26O3)] 1.5600865 2.0996517 0.2170469 -0.000000663 0.000000436 0.000002532 0.000003517 -0.000000697 -0.000001885 0.000000492 -0.000001209 0.000003209 0.000006418 0.000004365 0.000006383 0.000003384 0.000002003 0.000001341 -0.000003841 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Gaussian 16 GINC-HAMILTON05 APULGAR Optimization Bioallethrin_S CONF209 octanol EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4172,.137,-.211;.8165,-1.2444,-1.4982;-4.5845,-1.8948,-.2316;2.6656,-1.2211,1.0835;3.2735,-.3822,-.0143;1.8143,-.1429,.3951;2.4016,-2.6869,.7982;3.021,-.9513,2.5339;4.2776,.6775,.2263;.7343,-.4934,-.5438;5.3342,.9768,-.5466;-1.5752,-.1127,-1.055;6.2733,2.0946,-.1692;5.6999,.2687,-1.825;-2.2472,-1.4587,-.775;-2.612,.9319,-.7128;-3.8005,.3735,-.4022;-3.6815,-1.0936,-.4352;-2.2618,2.3758,-.7577;-5.08,1.0593,-.0368;-5.1966,1.4614,1.4156;-4.2503,1.3588,2.3467;3.355,-.9089,-.958;1.609,.7325,.999;3.2827,-3.2755,1.0744;1.5568,-3.0503,1.3932;2.1843,-2.8756,-.2531;3.9642,-1.4466,2.7884;3.128,.112,2.7537;2.2434,-1.3528,3.1915;4.1306,1.2707,1.1254;-1.2593,-.015,-2.0965;7.2969,1.7187,-.049;6.3121,2.8531,-.9609;5.9779,2.586,.7611;5.0211,-.5424,-2.0894;5.7198,.9796,-2.66;6.7112,-.149,-1.7497;-1.7885,-1.9551,.0842;-2.2137,-2.1493,-1.6191;-1.8359,2.6339,-1.7339;-1.4898,2.5935,-.0119;-3.1223,3.0161,-.5611;-5.2194,1.9537,-.6556;-5.9174,.3945,-.2781;-6.1648,1.8785,1.6872;-4.4337,1.6814,3.3666;-3.2675,.9507,2.1312; Optimization Bioallethrin_S CONF209 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 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 21 22 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 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3543 1.4545 1.2172 1.2242 1.5095 1.5366 1.5164 1.5174 1.5344 1.4796 1.0838 1.4734 1.0831 1.095 1.0954 1.09 1.0953 1.0911 1.0947 1.3428 1.0871 1.508 1.5064 1.5303 1.5111 1.0927 1.097 1.0971 1.0928 1.0902 1.0968 1.0968 1.5186 1.0931 1.0911 1.3494 1.4864 1.4722 1.497 1.0959 1.0953 1.0904 1.5115 1.0965 1.0961 1.3315 1.0886 1.0853 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 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 21 21 21 22 22 22 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 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.0237 118.064 120.1306 119.8348 115.6743 113.1061 123.5807 113.1699 119.3606 112.3065 116.0198 121.6484 114.9763 119.3424 117.0681 114.1215 109.3964 110.6579 112.5537 107.7707 108.0941 108.2206 110.087 112.8803 110.0323 108.0226 107.8371 107.8207 126.868 115.6901 117.4415 122.5036 110.8503 126.6457 120.7432 125.0778 114.179 113.2299 107.2236 107.9132 105.3884 112.3355 110.6331 110.7619 110.7277 112.2112 106.4408 108.2401 108.2413 113.8536 110.2313 110.1599 107.9914 107.8986 106.4012 104.1354 111.0411 113.6826 109.245 110.7452 107.9254 111.7358 120.2036 128.0579 109.638 128.2696 122.0777 125.2064 126.0735 108.7188 110.3169 109.7941 112.2727 106.6053 109.2063 108.4672 114.9848 110.1594 108.7453 108.3915 108.2968 105.8598 126.6282 114.224 119.1465 120.9419 122.2387 116.8192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 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 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 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 20 20 20 20 20 20 21 21 21 21 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 21 21 21 21 21 21 22 22 22 22 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 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 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 22 46 22 46 22 46 47 48 47 48 -0.3596 179.8774 77.9935 -166.1966 -46.992 -142.1937 6.7766 3.2566 152.2269 0.1058 144.8616 -140.9399 3.816 90.1271 -151.2819 -30.0557 160.3821 -81.0268 40.1994 -57.6461 60.9449 -177.8288 -83.0035 37.7863 158.2793 -152.3318 -31.542 88.951 64.0342 -175.176 -54.683 134.361 -10.1036 -6.4301 -150.8947 142.319 -37.8893 -145.2516 34.5402 -5.854 173.9377 129.0133 -50.7376 -161.4716 18.7775 -16.0171 164.2321 179.841 -0.2353 0.0525 179.9762 120.9626 -121.1919 -0.1259 -58.9689 58.8765 179.9426 -0.2927 121.2335 -121.6453 179.6354 -58.8384 58.2828 122.9359 5.4802 -116.4455 6.0421 -111.4136 126.6607 -114.5025 128.0418 6.1161 -126.6022 53.9486 -5.6972 174.8535 115.9582 -63.4911 174.8776 -4.7376 -66.4315 113.9534 52.3084 -127.3067 2.7404 -178.6494 -177.8641 0.746 53.6629 -63.5389 175.7171 -125.6873 117.1108 -3.6331 -178.2102 1.4007 3.0776 -177.3115 -83.3372 39.4739 155.0693 95.1179 -142.071 -26.4756 5.5699 -174.8485 -118.1831 61.3985 127.4065 -53.0119 179.7449 -0.4385 0.1818 179.9984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00079 0.00094 0.00114 0.00150 0.00163 0.00171 0.00232 0.00246 0.00259 0.00437 0.00531 0.00820 0.01280 0.01423 0.01479 0.01793 0.01862 0.01929 0.01960 0.02103 0.02228 0.02416 0.02441 0.02772 0.02971 0.03155 0.03411 0.03749 0.03894 0.03987 0.04394 0.04449 0.04518 0.04571 0.04598 0.04683 0.04859 0.05209 0.05326 0.05453 0.05574 0.05587 0.05781 0.05840 0.05921 0.06278 0.06376 0.06678 0.06831 0.08526 0.08879 0.09447 0.10306 0.11169 0.11910 0.11951 0.12056 0.12160 0.12246 0.12300 0.12440 0.12854 0.13222 0.13574 0.13625 0.13966 0.14050 0.14100 0.14290 0.14451 0.14552 0.14719 0.14812 0.15528 0.15827 0.17042 0.17056 0.17850 0.18160 0.18485 0.18709 0.19759 0.20552 0.20777 0.21234 0.21715 0.22137 0.22688 0.23075 0.23330 0.25345 0.25971 0.26895 0.27183 0.28718 0.29854 0.30775 0.31507 0.31671 0.31835 0.31845 0.32218 0.32241 0.32261 0.32359 0.32596 0.32681 0.32737 0.32846 0.32888 0.33174 0.33311 0.33449 0.33486 0.33594 0.33834 0.33961 0.34126 0.34189 0.34283 0.34349 0.34587 0.34674 0.34704 0.34819 0.35018 0.35101 0.35515 0.35541 0.36053 0.38061 0.38970 0.43982 0.53622 0.61396 0.62038 0.76315 0.80019 Angle between quadratic step and forces= 65.56 degrees. 1 2 0.00104967 0.00000075 0.00000067 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.55923 2.74866 2.30019 2.31339 2.85246 2.90380 2.86560 2.86754 2.89954 2.79603 2.04807 2.78423 2.04680 2.06930 2.06998 2.05976 2.06973 2.06184 2.06872 2.53762 2.05425 2.84967 2.84678 2.89176 2.85554 2.06489 2.07307 2.07317 2.06508 2.06021 2.07265 2.07261 2.86981 2.06569 2.06191 2.55003 2.80886 2.78215 2.82891 2.07093 2.06976 2.06062 2.85629 2.07217 2.07129 2.51624 2.05718 2.05087 2.05188 2.04245 2.06061 2.09667 2.09151 2.01890 1.97407 2.15689 1.97519 2.08323 1.96012 2.02493 2.12316 2.00672 2.08292 2.04322 1.99180 1.90933 1.93134 1.96443 1.88095 1.88660 1.88881 1.92138 1.97013 1.92043 1.88535 1.88211 1.88183 2.21426 2.01917 2.04974 2.13809 1.93470 2.21038 2.10737 2.18302 1.99280 1.97624 1.87140 1.88344 1.83937 1.96062 1.93091 1.93316 1.93256 1.95846 1.85774 1.88915 1.88917 1.98712 1.92390 1.92265 1.88481 1.88319 1.85705 1.81751 1.93803 1.98414 1.90669 1.93287 1.88365 1.95016 2.09795 2.23503 1.91354 2.23873 2.13066 2.18526 2.20040 1.89750 1.92539 1.91627 1.95953 1.86061 1.90601 1.89311 2.00686 1.92264 1.89796 1.89179 1.89014 1.84760 2.21008 1.99358 2.07950 2.11083 2.13347 2.03888 -0.00628 3.13945 1.36124 -2.90068 -0.82017 -2.48175 0.11827 0.05684 2.65686 0.00185 2.52831 -2.45986 0.06660 1.57301 -2.64037 -0.52457 2.79920 -1.41418 0.70161 -1.00611 1.06369 -3.10370 -1.44868 0.65949 2.76250 -2.65869 -0.55051 1.55249 1.11761 -3.05740 -0.95440 2.34504 -0.17634 -0.11223 -2.63361 2.48393 -0.66129 -2.53512 0.60284 -0.10217 3.03579 2.25171 -0.88554 -2.81821 0.32773 -0.27955 2.86639 3.13882 -0.00411 0.00092 3.14118 2.11120 -2.11520 -0.00220 -1.02920 1.02759 3.14059 -0.00511 2.11592 -2.12311 3.13523 -1.02692 1.01723 2.14564 0.09565 -2.03236 0.10545 -1.94453 2.21065 -1.99845 2.23475 0.10675 -2.20963 0.94158 -0.09944 3.05177 2.02385 -1.10813 3.05219 -0.08269 -1.15945 1.98886 0.91295 -2.22192 0.04783 -3.11802 -3.10431 0.01302 0.93659 -1.10896 3.06684 -2.19366 2.04397 -0.06341 -3.11035 0.02445 0.05371 -3.09467 -1.45451 0.68895 2.70647 1.66012 -2.47961 -0.46209 0.09721 -3.05168 -2.06268 1.07161 2.22366 -0.92523 3.13714 -0.00765 0.00317 3.14156 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 0.00000 -0.00000 -0.00000 -0.00000 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-0.00034 -0.00034 -0.00030 -0.00033 -0.00029 0.00002 0.00005 -0.00002 0.00001 2.55922 2.74869 2.30019 2.31339 2.85246 2.90381 2.86561 2.86752 2.89953 2.79601 2.04806 2.78424 2.04680 2.06930 2.06999 2.05976 2.06973 2.06184 2.06872 2.53762 2.05425 2.84967 2.84678 2.89175 2.85552 2.06489 2.07307 2.07318 2.06508 2.06020 2.07266 2.07259 2.86980 2.06568 2.06192 2.55004 2.80886 2.78214 2.82891 2.07090 2.06979 2.06062 2.85627 2.07218 2.07128 2.51624 2.05718 2.05087 2.05188 2.04239 2.06057 2.09674 2.09143 2.01893 1.97408 2.15695 1.97515 2.08326 1.96009 2.02491 2.12313 2.00671 2.08288 2.04325 1.99183 1.90935 1.93133 1.96443 1.88095 1.88659 1.88881 1.92138 1.97015 1.92043 1.88534 1.88210 1.88181 2.21426 2.01918 2.04973 2.13809 1.93474 2.21035 2.10737 2.18302 1.99280 1.97626 1.87136 1.88341 1.83939 1.96065 1.93092 1.93316 1.93257 1.95846 1.85774 1.88914 1.88916 1.98712 1.92387 1.92268 1.88478 1.88320 1.85705 1.81752 1.93814 1.98404 1.90682 1.93276 1.88362 1.95017 2.09798 2.23500 1.91354 2.23869 2.13070 2.18526 2.20040 1.89751 1.92551 1.91619 1.95952 1.86062 1.90608 1.89300 2.00691 1.92260 1.89797 1.89177 1.89015 1.84759 2.21009 1.99358 2.07950 2.11083 2.13347 2.03888 -0.00639 3.13934 1.36085 -2.90106 -0.82058 -2.48182 0.11820 0.05684 2.65686 0.00183 2.52829 -2.45983 0.06663 1.57312 -2.64026 -0.52447 2.79926 -1.41413 0.70166 -1.00609 1.06371 -3.10369 -1.44871 0.65948 2.76248 -2.65874 -0.55056 1.55245 1.11764 -3.05736 -0.95436 2.34501 -0.17641 -0.11223 -2.63366 2.48427 -0.66101 -2.53474 0.60317 -0.10183 3.03608 2.25119 -0.88605 -2.81876 0.32719 -0.28006 2.86589 3.13879 -0.00391 0.00094 3.14142 2.11078 -2.11561 -0.00261 -1.02982 1.02698 3.13998 -0.00688 2.11410 -2.12493 3.13367 -1.02853 1.01562 2.14532 0.09512 -2.03285 0.10517 -1.94504 2.21018 -1.99876 2.23422 0.10626 -2.20946 0.94150 -0.09925 3.05171 2.02407 -1.10815 3.05256 -0.08238 -1.15889 1.98936 0.91349 -2.22144 0.04784 -3.11799 -3.10403 0.01332 0.93425 -1.11134 3.06466 -2.19629 2.04131 -0.06588 -3.11062 0.02424 0.05343 -3.09490 -1.45377 0.68966 2.70715 1.66088 -2.47887 -0.46138 0.09683 -3.05203 -2.06302 1.07130 2.22334 -0.92552 3.13716 -0.00760 0.00315 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.005455 0.001050 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.647182e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 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 21 22 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 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3543 1.4545 1.2172 1.2242 1.5095 1.5366 1.5164 1.5174 1.5344 1.4796 1.0838 1.4734 1.0831 1.095 1.0954 1.09 1.0953 1.0911 1.0947 1.3428 1.0871 1.508 1.5064 1.5303 1.5111 1.0927 1.097 1.0971 1.0928 1.0902 1.0968 1.0968 1.5186 1.0931 1.0911 1.3494 1.4864 1.4722 1.497 1.0959 1.0953 1.0904 1.5115 1.0965 1.0961 1.3315 1.0886 1.0853 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 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 21 21 21 22 22 22 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 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.0237 118.064 120.1306 119.8348 115.6743 113.1061 123.5807 113.1699 119.3606 112.3065 116.0198 121.6484 114.9763 119.3424 117.0681 114.1215 109.3964 110.6579 112.5537 107.7707 108.0941 108.2206 110.087 112.8803 110.0323 108.0226 107.8371 107.8207 126.868 115.6901 117.4415 122.5036 110.8503 126.6457 120.7432 125.0778 114.179 113.2299 107.2236 107.9132 105.3884 112.3355 110.6331 110.7619 110.7277 112.2112 106.4408 108.2401 108.2413 113.8536 110.2313 110.1599 107.9914 107.8986 106.4012 104.1354 111.0411 113.6826 109.245 110.7452 107.9254 111.7358 120.2036 128.0579 109.638 128.2696 122.0777 125.2064 126.0735 108.7188 110.3169 109.7941 112.2727 106.6053 109.2063 108.4672 114.9848 110.1594 108.7453 108.3915 108.2968 105.8598 126.6282 114.224 119.1465 120.9419 122.2387 116.8192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 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 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 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 20 20 20 20 20 20 21 21 21 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 21 21 21 21 21 21 22 22 22 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 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 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 22 46 22 46 22 46 47 48 47 -0.3596 179.8774 77.9935 -166.1966 -46.992 -142.1937 6.7766 3.2566 152.2269 0.1058 144.8616 -140.9399 3.816 90.1271 -151.2819 -30.0557 160.3821 -81.0268 40.1994 -57.6461 60.9449 -177.8288 -83.0035 37.7863 158.2793 -152.3318 -31.542 88.951 64.0342 -175.176 -54.683 134.361 -10.1036 -6.4301 -150.8947 142.319 -37.8893 -145.2516 34.5402 -5.854 173.9377 129.0133 -50.7376 -161.4716 18.7775 -16.0171 164.2321 179.841 -0.2353 0.0525 179.9762 120.9626 -121.1919 -0.1259 -58.9689 58.8765 179.9426 -0.2927 121.2335 -121.6453 179.6354 -58.8384 58.2828 122.9359 5.4802 -116.4455 6.0421 -111.4136 126.6607 -114.5025 128.0418 6.1161 -126.6022 53.9486 -5.6972 174.8535 115.9582 -63.4911 174.8776 -4.7376 -66.4315 113.9534 52.3084 -127.3067 2.7404 -178.6494 -177.8641 0.746 53.6629 -63.5389 175.7171 -125.6873 117.1108 -3.6331 -178.2102 1.4007 3.0776 -177.3115 -83.3372 39.4739 155.0693 95.1179 -142.071 -26.4756 5.5699 -174.8485 -118.1831 61.3985 127.4065 -53.0119 179.7449 -0.4385 0.1818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1773.0725431715 48 48 48 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 -0.0480089810 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.255499 0.000000 4.636237 5.585551 0.000000 3.608867 3.175651 7.399119 0.000000 3.732291 2.997014 8.005219 1.509458 0.000000 2.329215 2.406901 6.663783 1.536625 1.534369 0.000000 4.115649 3.141146 7.105883 1.516410 2.594547 2.641822 0.000000 4.532157 4.604695 8.147529 1.517437 2.623094 2.585402 2.531431 0.000000 4.746059 4.318192 9.239245 2.634062 1.479594 2.601865 3.894300 3.091425 0.000000 1.354284 1.217209 5.509141 2.628277 2.596272 1.473353 3.064728 3.861513 3.810450 0.000000 5.822080 5.123303 10.330793 3.822223 2.525190 3.811850 4.881675 4.307823 1.342850 4.829142 0.000000 1.454527 2.682779 3.592986 4.877082 4.966471 3.686749 5.086795 5.891412 6.043331 2.395780 7.013206 0.000000 6.971213 6.533898 11.567712 5.057623 3.893305 5.020793 6.228085 5.211733 2.479429 6.125313 1.507982 8.201014 0.000000 6.327812 5.122809 10.629567 4.459366 3.096700 4.493993 5.147355 5.259675 2.529377 5.184532 1.506449 7.325627 2.530676 0.000000 2.492615 3.155182 2.438964 5.257885 5.675861 4.426690 5.059065 6.241774 6.938224 3.142327 7.966216 1.530253 9.251608 8.200108 0.000000 2.387604 4.136158 3.480314 5.976199 6.070765 4.687680 6.365128 6.768941 6.957975 3.641065 7.948034 1.511089 8.977548 8.412111 2.419147 0.000000 3.396908 5.013536 2.405963 6.823500 7.124844 5.694549 7.019450 7.543811 8.108244 4.619037 9.155725 2.369508 10.222475 9.606883 2.430809 1.349416 0.000000 3.495767 4.624434 1.224192 6.527524 7.004008 5.638888 6.408149 7.332127 8.180635 4.457735 9.251064 2.404786 10.456350 9.581142 1.518638 2.307334 1.472250 0.000000 2.951837 4.809361 4.889704 6.372322 6.228891 4.928165 7.056792 7.057776 6.827619 4.153800 7.726627 2.598576 8.560020 8.304637 3.834587 1.486384 2.550133 3.762474 0.000000 4.756279 6.497039 3.001688 8.151622 8.477003 7.011591 8.408631 8.733698 9.369082 6.039310 10.426959 3.833286 11.401195 10.955716 3.861409 2.562076 1.496996 2.597964 3.192932 0.000000 5.219387 7.208942 3.788364 8.313828 8.785578 7.264113 8.678804 8.637213 9.580691 6.544872 10.722977 4.657931 11.596211 11.430509 4.693067 3.389772 2.537121 3.499805 3.764575 1.511482 0.000000 4.767315 6.872621 4.164751 7.488742 8.075514 6.545483 7.938089 7.631816 8.813983 6.052429 10.018988 4.570961 10.845243 10.844254 4.657918 3.496733 2.954630 3.751894 3.824354 2.541471 1.331536 0.000000 3.985142 2.616855 8.033328 2.177250 1.083791 2.188896 2.674727 3.508023 2.184197 2.685562 2.764506 4.994962 4.261515 2.763547 5.631995 6.249255 7.290673 7.058304 6.509788 8.710375 9.185920 8.596740 0.000000 2.434009 3.282077 6.839338 2.222586 2.244980 1.083121 3.515719 2.680435 2.778768 2.155981 4.040475 3.882360 4.997625 4.992507 4.776877 4.559281 5.599576 5.777673 4.557372 6.776606 6.857204 6.044880 3.093919 0.000000 5.194886 4.101900 8.093492 2.145109 3.091322 3.525758 1.095024 2.756869 4.163599 4.105289 4.991802 6.175467 6.271291 5.177902 6.107358 7.459468 8.103507 7.452511 8.126172 9.484699 9.718684 8.935430 3.120319 4.344044 0.000000 4.077913 3.488538 6.456840 2.161336 3.470877 3.084762 1.095389 2.801924 4.760410 3.311621 5.852282 4.942938 7.152474 6.207918 4.658777 6.137781 6.606543 5.883188 6.974986 7.936035 8.121827 7.353357 3.653388 3.803631 1.769502 0.000000 3.980627 2.466174 6.839490 2.180700 2.731367 2.832781 1.089978 3.488534 4.151705 2.803950 4.984876 4.733925 6.436681 4.971643 4.681596 6.141062 6.811467 6.133218 6.899209 8.264356 8.721862 8.129754 2.394836 3.862225 1.768761 1.770471 0.000000 5.540837 5.321973 9.077529 2.154947 3.076474 3.471265 2.817925 1.095253 3.342769 4.737583 4.344118 6.872823 5.159434 5.218990 7.160903 7.820599 8.589701 8.305015 8.120823 9.800926 9.708813 8.691586 3.833457 3.673807 2.597552 3.211551 3.802707 0.000000 4.621579 5.026073 8.510145 2.186440 2.815513 2.711844 3.490721 1.091079 2.833545 4.119506 4.062845 6.056181 4.729411 5.253872 6.619026 6.755510 7.617931 7.615306 6.819439 8.720999 8.538801 7.494037 3.856203 2.402353 3.784074 3.784166 4.342465 1.769034 0.000000 4.568942 4.903135 7.657105 2.153854 3.504297 3.077001 2.744515 1.094719 4.129476 4.119298 5.380812 5.843978 6.278531 6.304096 5.992401 6.636119 7.240382 6.951586 7.056534 8.358923 8.150265 7.087642 4.318638 3.091546 3.042871 2.566434 3.766589 1.769892 1.766336 0.000000 4.873757 4.918463 9.370906 2.890839 2.182981 2.810118 4.331099 2.855227 1.087062 4.175272 2.080959 6.262876 2.635589 3.488704 7.192797 6.996830 8.126519 8.309883 6.754951 9.285979 9.333631 8.469893 3.113280 2.581444 4.624862 5.036585 4.783278 3.190107 2.235875 3.835767 0.000000 2.070584 2.485620 4.250655 5.193433 5.001699 3.958670 5.377756 6.374809 6.044228 2.571743 6.845439 1.092692 8.056411 6.970243 2.192383 2.154308 3.078829 3.128974 2.917782 4.471484 5.478745 5.529536 4.835972 4.285822 6.427655 5.414939 4.841413 7.293574 6.541353 6.482367 6.409684 0.000000 7.876288 7.271532 12.420079 5.601284 4.539029 5.807075 6.640093 5.664219 3.205610 6.943083 2.156457 9.114844 1.097022 2.794115 10.085250 9.962215 11.184223 11.339510 9.607433 12.394439 12.581685 11.798636 4.823867 5.867120 6.505245 7.600841 6.876660 5.401544 5.274098 6.743379 3.406687 8.966982 0.000000 7.295456 6.875992 11.908417 5.837489 4.538351 5.571843 7.005565 6.125244 3.206542 6.518070 2.156071 8.427021 1.097077 2.792917 9.585804 9.131923 10.427164 10.757603 8.589599 11.569420 11.833646 11.168662 4.785151 5.518850 7.133012 7.937620 7.096358 6.169061 5.608082 7.175445 3.408201 8.175697 1.757352 0.000000 6.916723 6.812971 11.516448 5.056702 4.089718 4.991730 6.371433 4.939555 2.611422 6.219469 2.171199 8.223848 1.092795 3.483526 9.293660 8.871046 10.092913 10.405606 8.381188 11.191304 11.250060 10.422973 4.695751 4.751839 6.459138 7.191316 6.726820 4.942385 4.267728 5.947148 2.296892 8.204215 1.774293 1.774352 0.000000 5.793577 4.303566 9.876631 4.009586 2.717705 4.076287 4.449616 5.053937 2.720965 4.557220 2.187760 6.690709 3.494161 1.090214 7.442777 7.895100 9.028070 8.875599 7.958009 10.431228 10.986419 10.452432 2.047089 4.775574 4.527881 5.515457 4.106555 5.072235 5.240970 6.021673 3.796716 6.302506 3.801999 3.803884 4.339124 0.000000 6.661111 5.507966 10.969831 5.308963 3.852078 5.083931 6.034278 6.163409 3.240637 5.612765 2.148278 7.548889 2.784489 1.096797 8.542298 8.556400 9.803093 9.880930 8.323081 11.114054 11.662305 11.163057 3.472148 5.508871 6.163678 7.071037 5.758116 6.217144 6.064455 7.194793 4.115686 7.072092 3.138572 2.597574 3.788226 1.769237 0.000000 7.298198 6.000813 11.530153 5.054070 3.857934 5.346023 5.612942 5.710520 3.241944 6.107065 2.147362 8.315511 2.779168 1.096776 9.105879 9.442717 10.610563 10.518018 9.374066 11.976038 12.426085 11.798693 3.531081 5.862146 5.431855 6.698031 5.492463 5.461137 5.760900 6.769491 4.115976 7.979137 2.593083 3.129577 3.784502 1.768179 1.756477 0.000000 2.518864 3.129771 2.814399 4.623470 5.301704 4.044872 4.313053 5.490035 6.614325 2.982558 7.728325 2.176635 9.025443 8.041550 1.093118 3.106195 3.115610 2.143712 4.437287 4.464892 5.006016 4.707618 5.351264 4.427582 5.333012 3.755546 4.091947 6.376923 5.964227 5.125850 6.820970 2.966385 9.801019 9.477967 9.022125 7.286386 8.515743 8.880887 0.000000 3.230700 3.164808 2.758699 5.654483 5.983967 4.930239 5.237705 6.788584 7.316704 3.548096 8.239762 2.207605 9.599140 8.277332 1.091114 3.236360 3.219175 2.161170 4.606611 4.584154 5.580668 5.672935 5.743325 5.456424 6.223625 4.909443 4.662168 7.621436 7.264244 6.606187 7.712221 2.386213 10.386474 9.906929 9.756657 7.426039 8.591521 9.147235 1.766245 0.000000 3.250552 4.704437 5.506372 6.562149 6.177393 5.056339 7.257969 7.393045 6.711549 4.219187 7.454249 2.841252 8.276394 7.898741 4.223521 2.131070 3.277555 4.357408 1.095887 3.985382 4.752666 4.909829 6.332336 4.790773 8.307044 7.321145 6.979177 8.410818 7.151142 7.536125 6.755160 2.735089 9.331906 8.187532 8.202642 7.565288 7.789906 8.988735 4.936254 4.799470 0.000000 2.687833 4.717793 5.456228 5.746147 5.616420 4.309326 6.609197 6.276490 6.081998 3.841634 7.033220 2.901611 7.780720 7.770646 4.192472 2.124045 3.228077 4.310211 1.095271 3.904351 4.130363 3.835140 6.052573 3.753396 7.642112 6.565732 6.593031 7.342319 5.927114 6.306467 5.884852 3.347131 8.830197 7.863687 7.507627 7.519414 7.848227 8.820276 4.559478 5.059820 1.756877 0.000000 3.965953 5.877385 5.134462 7.359186 7.263186 5.938250 8.055077 7.940999 7.800486 5.214333 8.698905 3.525173 9.448840 9.326081 4.564577 2.151044 2.732842 4.149432 1.090431 2.817120 3.259882 3.531900 7.584044 5.480332 9.125907 7.906576 7.935111 9.019551 7.647751 7.871413 7.648168 3.875004 10.512140 9.444289 9.205845 9.017381 9.313144 10.398449 5.187293 5.350315 1.782201 1.773495 0.000000 5.153577 6.882633 3.923510 8.676268 8.831675 7.414365 9.040409 9.301497 9.622928 6.437955 10.599304 4.208367 11.503928 11.110254 4.526998 2.801100 2.138890 3.420521 2.989335 1.096544 2.129045 3.210499 9.044687 7.131424 10.130349 8.669231 8.848690 10.380872 9.203045 9.023701 9.542594 4.651314 12.533236 11.570598 11.304354 10.637427 11.163899 12.163800 5.253359 5.176638 3.615717 3.838507 2.352750 0.000000 5.506573 7.037052 2.649468 8.839187 9.227433 7.779472 8.936374 9.466454 10.211387 6.715890 11.269807 4.440211 12.309167 11.720445 4.141505 3.376881 2.120609 2.690387 4.185501 1.096078 2.127480 3.255526 9.388143 7.641450 9.996973 8.397821 8.736759 10.508968 9.544169 9.038199 10.183240 5.017157 13.282429 12.492840 12.140068 11.126940 11.892807 12.725612 4.764412 4.688975 4.877722 4.950756 3.842494 1.749490 0.000000 6.298400 8.284764 4.518479 9.377979 9.853269 8.331883 9.747565 9.649017 10.612240 7.628861 11.748544 5.705164 12.577723 12.477814 5.705004 4.390694 3.495775 4.416357 4.632234 2.195428 1.088614 2.090464 10.266031 7.887864 10.779299 9.165239 9.801634 10.717473 9.519134 9.132402 10.328537 6.478053 13.574093 12.791975 12.198505 12.051835 12.686521 13.480086 6.034713 6.539530 5.568939 5.025289 3.950354 2.527488 2.475022 0.000000 5.596088 7.732479 5.075336 8.002297 8.665460 7.155073 8.508804 7.949726 9.314299 6.835845 10.546128 5.562436 11.283323 11.473323 5.638631 4.530094 4.039239 4.766542 4.712583 3.519587 2.106380 1.085273 9.277652 6.558983 9.453472 7.884758 8.812818 8.980175 7.747178 7.336262 8.862196 6.542157 12.217800 11.643570 10.770770 11.140311 11.828135 12.399010 5.567381 6.667816 5.802581 4.573020 4.350560 4.107271 4.140167 2.419836 0.000000 3.777831 5.888139 3.926091 6.404335 7.011753 5.480361 6.866372 6.582200 7.786655 5.025452 9.008889 3.761248 9.880698 9.824974 3.910556 2.918669 2.652476 3.307114 3.374609 2.827936 2.120018 1.085808 7.540427 5.010968 7.866531 6.310793 7.074376 7.646955 6.480251 6.066283 7.472981 4.779021 10.814327 10.244490 9.488411 9.420395 10.184663 10.763129 3.849870 4.978481 4.452133 3.232980 3.396381 3.547239 3.624370 3.074433 1.849359 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5407,.1303,-.2166;.7596,-1.1443,-1.5478;-4.6674,-1.9623,-.5097;2.5222,-1.2597,1.0913;3.1505,-.3415,.0712;1.6745,-.1527,.4454;2.2945,-2.7078,.7031;2.825,-1.0794,2.5672;4.1267,.7163,.4136;.6324,-.4585,-.5502;5.2025,1.0822,-.302;-1.6656,-.0824,-1.1138;6.1083,2.188,.1783;5.6227,.4649,-1.6104;-2.3218,-1.4544,-.9442;-2.7319,.921,-.7401;-3.9196,.3245,-.5067;-3.7729,-1.1352,-.6303;-2.4067,2.3701,-.6797;-5.2226,.9645,-.1413;-5.3941,1.2691,1.3292;-4.4771,1.1212,2.2833;3.2724,-.8042,-.9013;1.4337,.678,1.0974;3.1766,-3.299,.9703;1.4373,-3.1228,1.2444;2.1152,-2.8311,-.365;3.7681,-1.575,2.821;2.9054,-.0311,2.8588;2.0336,-1.5353,3.1708;3.9395,1.2472,1.3436;-1.3175,.088,-2.1354;7.134,1.8214,.3087;6.1592,2.9969,-.561;5.7736,2.6129,1.1279;4.9678,-.338,-1.9495;5.657,1.2289,-2.3965;6.6384,.0594,-1.5281;-1.8826,-1.9983,-.1038;-2.2481,-2.0879,-1.8295;-1.9538,2.6981,-1.6222;-1.6636,2.5511,.1043;-3.2847,2.9823,-.4715;-5.3579,1.895,-.7055;-6.0394,.3035,-.4533;-6.378,1.6521,1.5942;-4.6997,1.3738,3.3151;-3.4805,.7438,2.0753; 0.5378273 0.1124671 0.1085348 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= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.39D-07 NBFU= 639 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= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.649271647652 -965.649271648 1 9.613158447354e+02 -5.793352800658e+03 2.093361808616e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14914 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.54D+02 6.06D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 3.80D+01 1.36D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.78D-01 6.19D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.21D-03 3.26D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.87D-06 1.10D-04. 113 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 4.85D-09 6.25D-06. 31 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 7.25D-12 1.85D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 9.33D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 867 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.475 31.950 301.721 -12.214 -3.001 284.038 386.628 35.849 322.814 -11.799 -4.750 309.320 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT87792.800S 2024-10-10T20:51:48.000 -19.17473 -19.11867 -19.11831 -10.31046 -10.26400 -10.24426 -10.20762 -10.19909 -10.18761 -10.18584 -10.18435 -10.17871 -10.17844 -10.17745 -10.17636 -10.17026 -10.16179 -10.15970 -10.15821 -10.15671 -10.15645 -10.15536 -1.11463 -1.04803 -1.02841 -0.88516 -0.87231 -0.80706 -0.80250 -0.76087 -0.74681 -0.73355 -0.70996 -0.69094 -0.68714 -0.68063 -0.67350 -0.63092 -0.57802 -0.56609 -0.56161 -0.55256 -0.53593 -0.51210 -0.50168 -0.49225 -0.48022 -0.47430 -0.46693 -0.46351 -0.46175 -0.44910 -0.44336 -0.43025 -0.42755 -0.42602 -0.41651 -0.41472 -0.40734 -0.40112 -0.39760 -0.39293 -0.39010 -0.38462 -0.38187 -0.37947 -0.37732 -0.36904 -0.36408 -0.36237 -0.35694 -0.35218 -0.34187 -0.32814 -0.32022 -0.31921 -0.29481 -0.28210 -0.26963 -0.26483 -0.26133 -0.22752 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3.80065 3.80779 3.81577 3.82832 3.83403 3.83966 3.84350 3.85211 3.85531 3.86923 3.88784 3.92793 3.98997 4.04985 4.08071 4.14902 4.19818 4.21114 4.26791 4.28123 4.30327 4.31464 4.40676 4.44952 4.53785 4.57327 4.59724 5.07921 5.09326 5.11744 5.22054 5.29877 5.40437 5.66329 5.73934 5.89635 23.65225 23.69730 23.77739 23.80750 23.83237 23.87022 23.88037 23.89154 23.91269 23.93966 23.95297 23.97514 23.98618 23.99476 23.99768 24.01681 24.20352 24.24814 24.27413 49.93378 50.02263 50.02938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 H H 0.105008 -0.320452 -0.415062 0.267365 0.540781 -0.095904 -0.584978 -0.584701 -0.180192 -0.451999 0.149965 -0.483501 -0.642963 -0.770410 -0.092544 0.123730 1.118080 -0.215525 -0.582230 -0.888004 0.045196 -0.491889 0.165797 0.184499 0.159890 0.155895 0.158800 0.159481 0.149230 0.161256 0.129699 0.227110 0.158475 0.156273 0.147989 0.150832 0.160678 0.161725 0.235560 0.220488 0.186744 0.195237 0.175181 0.189704 0.185488 0.160496 0.156276 0.157430 -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 0.105008 -0.320452 -0.415062 0.267365 0.706578 0.088595 -0.110393 -0.114735 -0.050493 -0.451999 0.149965 -0.256391 -0.180227 -0.297175 0.363504 0.123730 1.118080 -0.215525 -0.025069 -0.512812 0.205692 -0.178183 0.00000 1.51369604e+00 2.10576102e+00 4.04981480e-01 3.81474860e+02 3.19497969e+01 3.01720686e+02 -1.22144249e+01 -3.00103413e+00 2.84037956e+02 -6.8103 -4.3244 -0.0009 -0.0008 0.0006 4.5392 12.4748 21.3948 29.6119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7482 21.0081 29.5087 35.5551 40.1528 64.4131 77.9873 90.0478 97.2814 107.8265 125.0192 127.8222 136.6888 146.0654 165.5865 172.7404 184.9554 205.6579 220.0928 246.4541 272.7011 291.0630 295.7927 303.1276 333.8883 348.9084 356.8315 373.9506 403.7689 439.3722 445.4115 467.5745 503.8419 517.0968 524.6830 551.2080 553.6141 582.9767 591.3810 634.4995 657.7302 706.6992 738.3245 763.8769 791.2896 834.5391 839.7834 870.9407 877.9393 898.1491 911.4693 926.6764 944.6584 962.1552 969.0213 974.8289 979.7401 989.3915 1008.2767 1012.1953 1028.5589 1036.6329 1039.6740 1048.2451 1062.3644 1062.9326 1077.9212 1089.3393 1097.7601 1099.6457 1113.2736 1130.7863 1164.1866 1174.5031 1187.9025 1209.6566 1212.5462 1237.7051 1260.4155 1274.8335 1316.1401 1318.2726 1321.5285 1337.7623 1348.4518 1365.8398 1376.4213 1397.8161 1408.5829 1410.9030 1413.2960 1416.7403 1421.7121 1428.8671 1439.2746 1454.5786 1458.6034 1459.2961 1462.7341 1470.9721 1476.0509 1476.3612 1480.0255 1483.3282 1485.9845 1495.0461 1501.6015 1676.1887 1691.8245 1708.1858 1716.3052 1718.5405 3000.1123 3008.8072 3016.9804 3017.8873 3021.2548 3021.9315 3042.5143 3046.6988 3046.9464 3064.3003 3069.0293 3069.7850 3070.6092 3074.3334 3088.9446 3107.2761 3113.4559 3116.0509 3120.8931 3122.3219 3122.4452 3132.9000 3136.9481 3163.2985 3171.3068 3207.2117 4.1937 4.5300 3.7493 3.4656 3.9540 4.3372 3.0128 5.1140 3.1559 1.5616 1.0826 1.8418 2.7336 1.9546 2.6581 2.1738 1.3058 1.4627 2.4261 1.3719 3.3781 2.2477 3.4487 2.9777 3.2249 5.1067 3.1343 3.4729 2.5147 2.7926 2.9469 2.4276 3.4410 3.1365 2.2787 2.9753 1.5655 2.8421 3.6161 4.3059 3.9129 4.6448 3.6698 4.1002 4.0239 3.5047 3.4212 2.2813 1.9359 2.7326 2.4860 3.2974 1.3722 1.8145 1.4007 1.8630 1.6046 1.5732 1.6361 1.3817 1.1690 1.9839 2.1717 2.3199 1.6684 2.3062 1.7306 1.8150 1.5740 1.5570 2.0391 1.8744 2.1698 2.5589 1.4253 1.9420 2.1669 1.2879 2.5041 1.6402 1.9748 1.3932 1.8503 1.8427 1.3848 1.3605 1.7587 1.3822 1.3363 1.5576 1.3695 1.2543 1.2337 1.1119 1.1959 1.6635 1.0942 1.0444 1.1205 1.0858 1.0421 1.0454 1.0722 1.0648 1.1004 1.0647 1.2157 8.2176 4.7352 9.8785 7.0016 10.4541 1.0381 1.0416 1.0390 1.0607 1.0388 1.0395 1.0998 1.0999 1.0993 1.0626 1.0929 1.1018 1.0903 1.1016 1.1006 1.0993 1.1027 1.0962 1.0631 1.1002 1.0976 1.0874 1.0877 1.0882 1.0875 1.1155 0.0003 0.0012 0.0019 0.0026 0.0038 0.0106 0.0108 0.0244 0.0176 0.0107 0.0100 0.0177 0.0301 0.0246 0.0429 0.0382 0.0263 0.0365 0.0692 0.0491 0.1480 0.1122 0.1778 0.1612 0.2118 0.3663 0.2351 0.2861 0.2415 0.3176 0.3445 0.3127 0.5147 0.4941 0.3696 0.5326 0.2827 0.5691 0.7451 1.0213 0.9973 1.3667 1.1786 1.4096 1.4844 1.4381 1.4215 1.0196 0.8791 1.2987 1.2168 1.6683 0.7215 0.9897 0.7750 1.0431 0.9075 0.9073 0.9800 0.8340 0.7287 1.2561 1.3831 1.5019 1.1094 1.5352 1.1847 1.2690 1.1176 1.1093 1.4890 1.4121 1.7327 2.0797 1.1850 1.6743 1.8771 1.1625 2.3439 1.5705 2.0154 1.4265 1.9039 1.9429 1.4836 1.4954 1.9631 1.5912 1.5622 1.8268 1.6116 1.4833 1.4692 1.3375 1.4596 2.0738 1.3716 1.3104 1.4126 1.3842 1.3377 1.3426 1.3838 1.3804 1.4317 1.4021 1.6151 13.6032 7.9854 16.9830 12.1516 18.1911 5.5049 5.5555 5.5720 5.6917 5.5865 5.5929 5.9985 6.0154 6.0132 5.8787 6.0652 6.1176 6.0567 6.1343 6.1871 6.2535 6.2977 6.2713 6.1008 6.3194 6.3050 6.2882 6.3065 6.4155 6.4439 6.7607 0.5475 1.7643 1.0277 0.5953 2.0511 3.9751 0.8292 2.4189 5.4605 0.7145 0.9287 0.4849 0.8193 0.4195 5.2940 0.5341 1.8847 0.5367 2.6273 1.7540 1.7224 4.3372 8.3993 1.3432 7.5439 23.4105 1.1196 6.4155 3.7880 2.2776 6.8954 2.3892 14.8270 3.8149 2.0842 25.6160 14.5571 0.6687 5.7561 16.6252 2.3674 7.3902 12.2497 42.0255 9.3172 6.0500 28.9849 10.5152 79.8501 23.1743 2.2565 27.8193 87.2643 15.0586 1.5431 11.0921 35.8872 14.2006 95.9292 29.8700 31.3255 11.5484 62.4496 15.1436 7.7539 2.5492 2.2206 41.0013 15.4142 22.2027 30.7459 349.1727 317.3016 351.4136 35.6498 60.4117 79.3155 43.7002 47.5159 6.7997 81.8311 15.8799 54.8692 5.4306 31.7545 34.0428 30.9528 100.7265 9.6429 72.7856 21.9812 15.2919 4.7342 18.6795 8.2013 70.0065 35.0419 0.3943 3.2047 47.5070 25.8351 10.1635 8.3638 4.2749 8.0416 27.8658 4.6559 629.7260 74.4515 355.3154 135.1867 386.3822 49.6377 81.4329 26.1334 26.6369 78.0342 10.8519 21.4634 9.2445 46.3459 5.5618 1.8950 21.6113 19.1323 72.4407 41.1324 28.7635 4.7864 35.4583 22.3462 15.8407 15.8564 16.4689 21.3209 5.9713 11.1715 18.0194 0.01 -0.09 0.04 0.00 -0.09 0.04 -0.07 0.06 0.01 0.06 -0.09 -0.01 0.01 -0.03 0.01 0.00 -0.10 0.04 0.11 -0.09 -0.05 0.07 -0.12 -0.01 -0.03 0.00 0.03 0.00 -0.10 0.04 -0.09 0.10 0.00 0.01 -0.06 0.03 -0.13 0.12 0.02 -0.11 0.20 -0.05 -0.04 -0.04 0.04 0.04 -0.02 -0.01 0.02 0.03 -0.01 -0.03 0.02 0.01 0.09 -0.03 -0.02 0.03 0.08 -0.05 0.03 0.13 -0.06 0.01 0.12 -0.04 0.01 0.01 -0.01 -0.02 -0.13 0.07 0.14 -0.06 -0.07 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Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Bioallethrin_S CONF209 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 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 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 662 A 640 A 640 1000 662 82 82 1773.0725431715 48 48 48 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 -0.0480089810 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255499 0.000000 4.636237 5.585551 0.000000 3.608867 3.175651 7.399119 0.000000 3.732291 2.997014 8.005219 1.509458 0.000000 2.329215 2.406901 6.663783 1.536625 1.534369 0.000000 4.115649 3.141146 7.105883 1.516410 2.594547 2.641822 0.000000 4.532157 4.604695 8.147529 1.517437 2.623094 2.585402 2.531431 0.000000 4.746059 4.318192 9.239245 2.634062 1.479594 2.601865 3.894300 3.091425 0.000000 1.354284 1.217209 5.509141 2.628277 2.596272 1.473353 3.064728 3.861513 3.810450 0.000000 5.822080 5.123303 10.330793 3.822223 2.525190 3.811850 4.881675 4.307823 1.342850 4.829142 0.000000 1.454527 2.682779 3.592986 4.877082 4.966471 3.686749 5.086795 5.891412 6.043331 2.395780 7.013206 0.000000 6.971213 6.533898 11.567712 5.057623 3.893305 5.020793 6.228085 5.211733 2.479429 6.125313 1.507982 8.201014 0.000000 6.327812 5.122809 10.629567 4.459366 3.096700 4.493993 5.147355 5.259675 2.529377 5.184532 1.506449 7.325627 2.530676 0.000000 2.492615 3.155182 2.438964 5.257885 5.675861 4.426690 5.059065 6.241774 6.938224 3.142327 7.966216 1.530253 9.251608 8.200108 0.000000 2.387604 4.136158 3.480314 5.976199 6.070765 4.687680 6.365128 6.768941 6.957975 3.641065 7.948034 1.511089 8.977548 8.412111 2.419147 0.000000 3.396908 5.013536 2.405963 6.823500 7.124844 5.694549 7.019450 7.543811 8.108244 4.619037 9.155725 2.369508 10.222475 9.606883 2.430809 1.349416 0.000000 3.495767 4.624434 1.224192 6.527524 7.004008 5.638888 6.408149 7.332127 8.180635 4.457735 9.251064 2.404786 10.456350 9.581142 1.518638 2.307334 1.472250 0.000000 2.951837 4.809361 4.889704 6.372322 6.228891 4.928165 7.056792 7.057776 6.827619 4.153800 7.726627 2.598576 8.560020 8.304637 3.834587 1.486384 2.550133 3.762474 0.000000 4.756279 6.497039 3.001688 8.151622 8.477003 7.011591 8.408631 8.733698 9.369082 6.039310 10.426959 3.833286 11.401195 10.955716 3.861409 2.562076 1.496996 2.597964 3.192932 0.000000 5.219387 7.208942 3.788364 8.313828 8.785578 7.264113 8.678804 8.637213 9.580691 6.544872 10.722977 4.657931 11.596211 11.430509 4.693067 3.389772 2.537121 3.499805 3.764575 1.511482 0.000000 4.767315 6.872621 4.164751 7.488742 8.075514 6.545483 7.938089 7.631816 8.813983 6.052429 10.018988 4.570961 10.845243 10.844254 4.657918 3.496733 2.954630 3.751894 3.824354 2.541471 1.331536 0.000000 3.985142 2.616855 8.033328 2.177250 1.083791 2.188896 2.674727 3.508023 2.184197 2.685562 2.764506 4.994962 4.261515 2.763547 5.631995 6.249255 7.290673 7.058304 6.509788 8.710375 9.185920 8.596740 0.000000 2.434009 3.282077 6.839338 2.222586 2.244980 1.083121 3.515719 2.680435 2.778768 2.155981 4.040475 3.882360 4.997625 4.992507 4.776877 4.559281 5.599576 5.777673 4.557372 6.776606 6.857204 6.044880 3.093919 0.000000 5.194886 4.101900 8.093492 2.145109 3.091322 3.525758 1.095024 2.756869 4.163599 4.105289 4.991802 6.175467 6.271291 5.177902 6.107358 7.459468 8.103507 7.452511 8.126172 9.484699 9.718684 8.935430 3.120319 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10.546128 5.562436 11.283323 11.473323 5.638631 4.530094 4.039239 4.766542 4.712583 3.519587 2.106380 1.085273 9.277652 6.558983 9.453472 7.884758 8.812818 8.980175 7.747178 7.336262 8.862196 6.542157 12.217800 11.643570 10.770770 11.140311 11.828135 12.399010 5.567381 6.667816 5.802581 4.573020 4.350560 4.107271 4.140167 2.419836 0.000000 3.777831 5.888139 3.926091 6.404335 7.011753 5.480361 6.866372 6.582200 7.786655 5.025452 9.008889 3.761248 9.880698 9.824974 3.910556 2.918669 2.652476 3.307114 3.374609 2.827936 2.120018 1.085808 7.540427 5.010968 7.866531 6.310793 7.074376 7.646955 6.480251 6.066283 7.472981 4.779021 10.814327 10.244490 9.488411 9.420395 10.184663 10.763129 3.849870 4.978481 4.452133 3.232980 3.396381 3.547239 3.624370 3.074433 1.849359 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5407,.1303,-.2166;.7596,-1.1443,-1.5478;-4.6674,-1.9623,-.5097;2.5222,-1.2597,1.0913;3.1505,-.3415,.0712;1.6745,-.1527,.4454;2.2945,-2.7078,.7031;2.825,-1.0794,2.5672;4.1267,.7163,.4136;.6324,-.4585,-.5502;5.2025,1.0822,-.302;-1.6656,-.0824,-1.1138;6.1083,2.188,.1783;5.6227,.4649,-1.6104;-2.3218,-1.4544,-.9442;-2.7319,.921,-.7401;-3.9196,.3245,-.5067;-3.7729,-1.1352,-.6303;-2.4067,2.3701,-.6797;-5.2226,.9645,-.1413;-5.3941,1.2691,1.3292;-4.4771,1.1212,2.2833;3.2724,-.8042,-.9013;1.4337,.678,1.0974;3.1766,-3.299,.9703;1.4373,-3.1228,1.2444;2.1152,-2.8311,-.365;3.7681,-1.575,2.821;2.9054,-.0311,2.8588;2.0336,-1.5353,3.1708;3.9395,1.2472,1.3436;-1.3175,.088,-2.1354;7.134,1.8214,.3087;6.1592,2.9969,-.561;5.7736,2.6129,1.1279;4.9678,-.338,-1.9495;5.657,1.2289,-2.3965;6.6384,.0594,-1.5281;-1.8826,-1.9983,-.1038;-2.2481,-2.0879,-1.8295;-1.9538,2.6981,-1.6222;-1.6636,2.5511,.1043;-3.2847,2.9823,-.4715;-5.3579,1.895,-.7055;-6.0394,.3035,-.4533;-6.378,1.6521,1.5942;-4.6997,1.3738,3.3151;-3.4805,.7438,2.0753; 0.5378273 0.1124671 0.1085348 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= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.39D-07 NBFU= 639 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= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.649271647543 -965.649271648 1 9.613158454748e+02 -5.793352801307e+03 2.093361808526e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.48865 2.50318 2.50976 2.51486 2.52077 2.53069 2.53879 2.54020 2.54922 2.55235 2.55647 2.56079 2.56627 2.57570 2.57884 2.59079 2.59436 2.60763 2.61127 2.61971 2.63371 2.63745 2.64794 2.65721 2.66682 2.67040 2.67418 2.68233 2.69353 2.70837 2.72734 2.73132 2.73562 2.74464 2.75672 2.75982 2.77186 2.77518 2.78200 2.78458 2.79695 2.82394 2.82915 2.84158 2.85593 2.85662 2.87209 2.88255 2.88535 2.89062 2.89552 2.90435 2.92230 2.92656 2.94181 2.94871 2.95372 2.96912 2.98013 2.98151 3.00536 3.01767 3.04919 3.06027 3.07482 3.07859 3.09032 3.11074 3.12442 3.12869 3.14053 3.16597 3.17067 3.17302 3.19476 3.20802 3.22265 3.23323 3.24691 3.26475 3.29743 3.31346 3.34061 3.35556 3.36182 3.37455 3.45129 3.49711 3.53032 3.55223 3.58549 3.62557 3.65802 3.67193 3.68530 3.70005 3.76700 3.76765 3.78586 3.80065 3.80779 3.81577 3.82832 3.83403 3.83966 3.84350 3.85211 3.85531 3.86923 3.88784 3.92793 3.98997 4.04985 4.08071 4.14902 4.19818 4.21114 4.26791 4.28123 4.30327 4.31464 4.40676 4.44952 4.53785 4.57327 4.59724 5.07921 5.09326 5.11744 5.22054 5.29877 5.40437 5.66329 5.73934 5.89635 23.65225 23.69730 23.77739 23.80750 23.83237 23.87022 23.88037 23.89154 23.91269 23.93966 23.95297 23.97514 23.98618 23.99476 23.99768 24.01681 24.20352 24.24814 24.27413 49.93378 50.02263 50.02938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 H H 0.105008 -0.320452 -0.415062 0.267365 0.540781 -0.095904 -0.584978 -0.584701 -0.180192 -0.451999 0.149965 -0.483501 -0.642963 -0.770410 -0.092544 0.123730 1.118080 -0.215525 -0.582230 -0.888004 0.045196 -0.491889 0.165797 0.184499 0.159890 0.155895 0.158800 0.159481 0.149229 0.161256 0.129699 0.227110 0.158475 0.156273 0.147989 0.150832 0.160678 0.161725 0.235560 0.220488 0.186744 0.195237 0.175181 0.189704 0.185488 0.160496 0.156276 0.157430 -0.00000 3.8474 5.3523 1.0294 6.6715 -141.3160 -138.0786 -132.5913 -20.4715 4.5195 -5.7236 -3.9874 -0.7500 4.7374 -20.4715 4.5195 -5.7236 137.3297 14.4283 -0.3965 31.8433 128.8174 -13.2728 -5.3882 7.4460 0.8926 3.0600 -11451.4099 -1766.4661 -1260.0250 -551.4772 -122.1560 -86.2290 -31.2707 12.7386 5.9600 -2333.9847 -2097.0771 -493.2304 -32.7113 13.5945 5.0084 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Bioallethrin_S CONF209 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6492716 RMSD=1.991e-09 Dipole=1.5600867,2.0996519,0.217047 Quadrupole=-3.2206299,-0.5455393,3.7661692,-15.0514413,4.5024339,-3.5433394 PG=C01 [X(C19H26O3)] 0 -0.417233028 0.1370178857 -0.2109980521 0 0.8165346155 -1.2443518843 -1.4982089258 0 -4.5844988604 -1.8947690304 -0.2316471482 0 2.6655691083 -1.2211028608 1.0835138953 0 3.2735228968 -0.3822313178 -0.0142794617 0 1.8142634243 -0.1428921223 0.3950679839 0 2.4015986955 -2.6868523508 0.7982142436 0 3.021037119 -0.9513435772 2.5338543335 0 4.2776227333 0.6775277751 0.2263278375 0 0.7342606217 -0.4933521239 -0.5438356948 0 5.3341840837 0.9767868303 -0.5465680784 0 -1.5751908599 -0.112735966 -1.0550391568 0 6.2733389028 2.0946462907 -0.1692247878 0 5.6998675261 0.2687426385 -1.8249802062 0 -2.2471515655 -1.4587368925 -0.7749953416 0 -2.6119847968 0.9319335867 -0.7128201251 0 -3.8005013589 0.3734697257 -0.402225585 0 -3.6815411047 -1.093595398 -0.4352029474 0 -2.2618032069 2.3757824113 -0.7576556779 0 -5.0799786816 1.0593236766 -0.0367948142 0 -5.1966029159 1.4613825026 1.4155564813 0 -4.2503413644 1.3587759412 2.3467118477 0 3.3549532203 -0.908917011 -0.957982326 0 1.6090147176 0.7324694984 0.9990259318 0 3.2826813434 -3.2755082697 1.0743592911 0 1.5567766385 -3.050318236 1.3932306133 0 2.1842638788 -2.875595114 -0.2530682192 0 3.9641947697 -1.446576469 2.7883680047 0 3.1280376182 0.1119875307 2.7536973925 0 2.2433705971 -1.3528197524 3.1914718022 0 4.1305661408 1.2706808507 1.1253537183 0 -1.2593020667 -0.0150196818 -2.0965008187 0 7.296902003 1.7187206443 -0.0489952577 0 6.312113419 2.8531121472 -0.9609338823 0 5.9779499186 2.5860489732 0.7610810814 0 5.021098681 -0.5423713355 -2.0894317148 0 5.7197844014 0.9796480558 -2.6599541787 0 6.711170554 -0.1490177945 -1.7497459552 0 -1.7885264332 -1.9551367831 0.0841652771 0 -2.2137200846 -2.1493093581 -1.6191049454 0 -1.8359060735 2.6338901824 -1.7338524518 0 -1.4897763856 2.5935291445 -0.0118815579 0 -3.1223008477 3.0160506135 -0.5610848799 0 -5.2194370666 1.953738064 -0.6556503152 0 -5.9173707664 0.3945486778 -0.2781174094 0 -6.1647520621 1.8784929857 1.6871928976 0 -4.4337092455 1.6814329397 3.3665578365 0 -3.267491877 0.9506697211 2.131224224 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4172,.137,-.211;.8165,-1.2444,-1.4982;-4.5845,-1.8948,-.2316;2.6656,-1.2211,1.0835;3.2735,-.3822,-.0143;1.8143,-.1429,.3951;2.4016,-2.6869,.7982;3.021,-.9513,2.5339;4.2776,.6775,.2263;.7343,-.4934,-.5438;5.3342,.9768,-.5466;-1.5752,-.1127,-1.055;6.2733,2.0946,-.1692;5.6999,.2687,-1.825;-2.2472,-1.4587,-.775;-2.612,.9319,-.7128;-3.8005,.3735,-.4022;-3.6815,-1.0936,-.4352;-2.2618,2.3758,-.7577;-5.08,1.0593,-.0368;-5.1966,1.4614,1.4156;-4.2503,1.3588,2.3467;3.355,-.9089,-.958;1.609,.7325,.999;3.2827,-3.2755,1.0744;1.5568,-3.0503,1.3932;2.1843,-2.8756,-.2531;3.9642,-1.4466,2.7884;3.128,.112,2.7537;2.2434,-1.3528,3.1915;4.1306,1.2707,1.1254;-1.2593,-.015,-2.0965;7.2969,1.7187,-.049;6.3121,2.8531,-.9609;5.9779,2.586,.7611;5.0211,-.5424,-2.0894;5.7198,.9796,-2.66;6.7112,-.149,-1.7497;-1.7885,-1.9551,.0842;-2.2137,-2.1493,-1.6191;-1.8359,2.6339,-1.7339;-1.4898,2.5935,-.0119;-3.1223,3.0161,-.5611;-5.2194,1.9537,-.6556;-5.9174,.3945,-.2781;-6.1648,1.8785,1.6872;-4.4337,1.6814,3.3666;-3.2675,.9507,2.1312; 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 Bioallethrin_S CONF209 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 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 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 662 A 640 A 640 1000 662 82 82 1773.0725431715 48 48 48 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 -0.0480089810 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255499 0.000000 4.636237 5.585551 0.000000 3.608867 3.175651 7.399119 0.000000 3.732291 2.997014 8.005219 1.509458 0.000000 2.329215 2.406901 6.663783 1.536625 1.534369 0.000000 4.115649 3.141146 7.105883 1.516410 2.594547 2.641822 0.000000 4.532157 4.604695 8.147529 1.517437 2.623094 2.585402 2.531431 0.000000 4.746059 4.318192 9.239245 2.634062 1.479594 2.601865 3.894300 3.091425 0.000000 1.354284 1.217209 5.509141 2.628277 2.596272 1.473353 3.064728 3.861513 3.810450 0.000000 5.822080 5.123303 10.330793 3.822223 2.525190 3.811850 4.881675 4.307823 1.342850 4.829142 0.000000 1.454527 2.682779 3.592986 4.877082 4.966471 3.686749 5.086795 5.891412 6.043331 2.395780 7.013206 0.000000 6.971213 6.533898 11.567712 5.057623 3.893305 5.020793 6.228085 5.211733 2.479429 6.125313 1.507982 8.201014 0.000000 6.327812 5.122809 10.629567 4.459366 3.096700 4.493993 5.147355 5.259675 2.529377 5.184532 1.506449 7.325627 2.530676 0.000000 2.492615 3.155182 2.438964 5.257885 5.675861 4.426690 5.059065 6.241774 6.938224 3.142327 7.966216 1.530253 9.251608 8.200108 0.000000 2.387604 4.136158 3.480314 5.976199 6.070765 4.687680 6.365128 6.768941 6.957975 3.641065 7.948034 1.511089 8.977548 8.412111 2.419147 0.000000 3.396908 5.013536 2.405963 6.823500 7.124844 5.694549 7.019450 7.543811 8.108244 4.619037 9.155725 2.369508 10.222475 9.606883 2.430809 1.349416 0.000000 3.495767 4.624434 1.224192 6.527524 7.004008 5.638888 6.408149 7.332127 8.180635 4.457735 9.251064 2.404786 10.456350 9.581142 1.518638 2.307334 1.472250 0.000000 2.951837 4.809361 4.889704 6.372322 6.228891 4.928165 7.056792 7.057776 6.827619 4.153800 7.726627 2.598576 8.560020 8.304637 3.834587 1.486384 2.550133 3.762474 0.000000 4.756279 6.497039 3.001688 8.151622 8.477003 7.011591 8.408631 8.733698 9.369082 6.039310 10.426959 3.833286 11.401195 10.955716 3.861409 2.562076 1.496996 2.597964 3.192932 0.000000 5.219387 7.208942 3.788364 8.313828 8.785578 7.264113 8.678804 8.637213 9.580691 6.544872 10.722977 4.657931 11.596211 11.430509 4.693067 3.389772 2.537121 3.499805 3.764575 1.511482 0.000000 4.767315 6.872621 4.164751 7.488742 8.075514 6.545483 7.938089 7.631816 8.813983 6.052429 10.018988 4.570961 10.845243 10.844254 4.657918 3.496733 2.954630 3.751894 3.824354 2.541471 1.331536 0.000000 3.985142 2.616855 8.033328 2.177250 1.083791 2.188896 2.674727 3.508023 2.184197 2.685562 2.764506 4.994962 4.261515 2.763547 5.631995 6.249255 7.290673 7.058304 6.509788 8.710375 9.185920 8.596740 0.000000 2.434009 3.282077 6.839338 2.222586 2.244980 1.083121 3.515719 2.680435 2.778768 2.155981 4.040475 3.882360 4.997625 4.992507 4.776877 4.559281 5.599576 5.777673 4.557372 6.776606 6.857204 6.044880 3.093919 0.000000 5.194886 4.101900 8.093492 2.145109 3.091322 3.525758 1.095024 2.756869 4.163599 4.105289 4.991802 6.175467 6.271291 5.177902 6.107358 7.459468 8.103507 7.452511 8.126172 9.484699 9.718684 8.935430 3.120319 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0.000000 4.568942 4.903135 7.657105 2.153854 3.504297 3.077001 2.744515 1.094719 4.129476 4.119298 5.380812 5.843978 6.278531 6.304096 5.992401 6.636119 7.240382 6.951586 7.056534 8.358923 8.150265 7.087642 4.318638 3.091546 3.042871 2.566434 3.766589 1.769892 1.766336 0.000000 4.873757 4.918463 9.370906 2.890839 2.182981 2.810118 4.331099 2.855227 1.087062 4.175272 2.080959 6.262876 2.635589 3.488704 7.192797 6.996830 8.126519 8.309883 6.754951 9.285979 9.333631 8.469893 3.113280 2.581444 4.624862 5.036585 4.783278 3.190107 2.235875 3.835767 0.000000 2.070584 2.485620 4.250655 5.193433 5.001699 3.958670 5.377756 6.374809 6.044228 2.571743 6.845439 1.092692 8.056411 6.970243 2.192383 2.154308 3.078829 3.128974 2.917782 4.471484 5.478745 5.529536 4.835972 4.285822 6.427655 5.414939 4.841413 7.293574 6.541353 6.482367 6.409684 0.000000 7.876288 7.271532 12.420079 5.601284 4.539029 5.807075 6.640093 5.664219 3.205610 6.943083 2.156457 9.114844 1.097022 2.794115 10.085250 9.962215 11.184223 11.339510 9.607433 12.394439 12.581685 11.798636 4.823867 5.867120 6.505245 7.600841 6.876660 5.401544 5.274098 6.743379 3.406687 8.966982 0.000000 7.295456 6.875992 11.908417 5.837489 4.538351 5.571843 7.005565 6.125244 3.206542 6.518070 2.156071 8.427021 1.097077 2.792917 9.585804 9.131923 10.427164 10.757603 8.589599 11.569420 11.833646 11.168662 4.785151 5.518850 7.133012 7.937620 7.096358 6.169061 5.608082 7.175445 3.408201 8.175697 1.757352 0.000000 6.916723 6.812971 11.516448 5.056702 4.089718 4.991730 6.371433 4.939555 2.611422 6.219469 2.171199 8.223848 1.092795 3.483526 9.293660 8.871046 10.092913 10.405606 8.381188 11.191304 11.250060 10.422973 4.695751 4.751839 6.459138 7.191316 6.726820 4.942385 4.267728 5.947148 2.296892 8.204215 1.774293 1.774352 0.000000 5.793577 4.303566 9.876631 4.009586 2.717705 4.076287 4.449616 5.053937 2.720965 4.557220 2.187760 6.690709 3.494161 1.090214 7.442777 7.895100 9.028070 8.875599 7.958009 10.431228 10.986419 10.452432 2.047089 4.775574 4.527881 5.515457 4.106555 5.072235 5.240970 6.021673 3.796716 6.302506 3.801999 3.803884 4.339124 0.000000 6.661111 5.507966 10.969831 5.308963 3.852078 5.083931 6.034278 6.163409 3.240637 5.612765 2.148278 7.548889 2.784489 1.096797 8.542298 8.556400 9.803093 9.880930 8.323081 11.114054 11.662305 11.163057 3.472148 5.508871 6.163678 7.071037 5.758116 6.217144 6.064455 7.194793 4.115686 7.072092 3.138572 2.597574 3.788226 1.769237 0.000000 7.298198 6.000813 11.530153 5.054070 3.857934 5.346023 5.612942 5.710520 3.241944 6.107065 2.147362 8.315511 2.779168 1.096776 9.105879 9.442717 10.610563 10.518018 9.374066 11.976038 12.426085 11.798693 3.531081 5.862146 5.431855 6.698031 5.492463 5.461137 5.760900 6.769491 4.115976 7.979137 2.593083 3.129577 3.784502 1.768179 1.756477 0.000000 2.518864 3.129771 2.814399 4.623470 5.301704 4.044872 4.313053 5.490035 6.614325 2.982558 7.728325 2.176635 9.025443 8.041550 1.093118 3.106195 3.115610 2.143712 4.437287 4.464892 5.006016 4.707618 5.351264 4.427582 5.333012 3.755546 4.091947 6.376923 5.964227 5.125850 6.820970 2.966385 9.801019 9.477967 9.022125 7.286386 8.515743 8.880887 0.000000 3.230700 3.164808 2.758699 5.654483 5.983967 4.930239 5.237705 6.788584 7.316704 3.548096 8.239762 2.207605 9.599140 8.277332 1.091114 3.236360 3.219175 2.161170 4.606611 4.584154 5.580668 5.672935 5.743325 5.456424 6.223625 4.909443 4.662168 7.621436 7.264244 6.606187 7.712221 2.386213 10.386474 9.906929 9.756657 7.426039 8.591521 9.147235 1.766245 0.000000 3.250552 4.704437 5.506372 6.562149 6.177393 5.056339 7.257969 7.393045 6.711549 4.219187 7.454249 2.841252 8.276394 7.898741 4.223521 2.131070 3.277555 4.357408 1.095887 3.985382 4.752666 4.909829 6.332336 4.790773 8.307044 7.321145 6.979177 8.410818 7.151142 7.536125 6.755160 2.735089 9.331906 8.187532 8.202642 7.565288 7.789906 8.988735 4.936254 4.799470 0.000000 2.687833 4.717793 5.456228 5.746147 5.616420 4.309326 6.609197 6.276490 6.081998 3.841634 7.033220 2.901611 7.780720 7.770646 4.192472 2.124045 3.228077 4.310211 1.095271 3.904351 4.130363 3.835140 6.052573 3.753396 7.642112 6.565732 6.593031 7.342319 5.927114 6.306467 5.884852 3.347131 8.830197 7.863687 7.507627 7.519414 7.848227 8.820276 4.559478 5.059820 1.756877 0.000000 3.965953 5.877385 5.134462 7.359186 7.263186 5.938250 8.055077 7.940999 7.800486 5.214333 8.698905 3.525173 9.448840 9.326081 4.564577 2.151044 2.732842 4.149432 1.090431 2.817120 3.259882 3.531900 7.584044 5.480332 9.125907 7.906576 7.935111 9.019551 7.647751 7.871413 7.648168 3.875004 10.512140 9.444289 9.205845 9.017381 9.313144 10.398449 5.187293 5.350315 1.782201 1.773495 0.000000 5.153577 6.882633 3.923510 8.676268 8.831675 7.414365 9.040409 9.301497 9.622928 6.437955 10.599304 4.208367 11.503928 11.110254 4.526998 2.801100 2.138890 3.420521 2.989335 1.096544 2.129045 3.210499 9.044687 7.131424 10.130349 8.669231 8.848690 10.380872 9.203045 9.023701 9.542594 4.651314 12.533236 11.570598 11.304354 10.637427 11.163899 12.163800 5.253359 5.176638 3.615717 3.838507 2.352750 0.000000 5.506573 7.037052 2.649468 8.839187 9.227433 7.779472 8.936374 9.466454 10.211387 6.715890 11.269807 4.440211 12.309167 11.720445 4.141505 3.376881 2.120609 2.690387 4.185501 1.096078 2.127480 3.255526 9.388143 7.641450 9.996973 8.397821 8.736759 10.508968 9.544169 9.038199 10.183240 5.017157 13.282429 12.492840 12.140068 11.126940 11.892807 12.725612 4.764412 4.688975 4.877722 4.950756 3.842494 1.749490 0.000000 6.298400 8.284764 4.518479 9.377979 9.853269 8.331883 9.747565 9.649017 10.612240 7.628861 11.748544 5.705164 12.577723 12.477814 5.705004 4.390694 3.495775 4.416357 4.632234 2.195428 1.088614 2.090464 10.266031 7.887864 10.779299 9.165239 9.801634 10.717473 9.519134 9.132402 10.328537 6.478053 13.574093 12.791975 12.198505 12.051835 12.686521 13.480086 6.034713 6.539530 5.568939 5.025289 3.950354 2.527488 2.475022 0.000000 5.596088 7.732479 5.075336 8.002297 8.665460 7.155073 8.508804 7.949726 9.314299 6.835845 10.546128 5.562436 11.283323 11.473323 5.638631 4.530094 4.039239 4.766542 4.712583 3.519587 2.106380 1.085273 9.277652 6.558983 9.453472 7.884758 8.812818 8.980175 7.747178 7.336262 8.862196 6.542157 12.217800 11.643570 10.770770 11.140311 11.828135 12.399010 5.567381 6.667816 5.802581 4.573020 4.350560 4.107271 4.140167 2.419836 0.000000 3.777831 5.888139 3.926091 6.404335 7.011753 5.480361 6.866372 6.582200 7.786655 5.025452 9.008889 3.761248 9.880698 9.824974 3.910556 2.918669 2.652476 3.307114 3.374609 2.827936 2.120018 1.085808 7.540427 5.010968 7.866531 6.310793 7.074376 7.646955 6.480251 6.066283 7.472981 4.779021 10.814327 10.244490 9.488411 9.420395 10.184663 10.763129 3.849870 4.978481 4.452133 3.232980 3.396381 3.547239 3.624370 3.074433 1.849359 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5407,.1303,-.2166;.7596,-1.1443,-1.5478;-4.6674,-1.9623,-.5097;2.5222,-1.2597,1.0913;3.1505,-.3415,.0712;1.6745,-.1527,.4454;2.2945,-2.7078,.7031;2.825,-1.0794,2.5672;4.1267,.7163,.4136;.6324,-.4585,-.5502;5.2025,1.0822,-.302;-1.6656,-.0824,-1.1138;6.1083,2.188,.1783;5.6227,.4649,-1.6104;-2.3218,-1.4544,-.9442;-2.7319,.921,-.7401;-3.9196,.3245,-.5067;-3.7729,-1.1352,-.6303;-2.4067,2.3701,-.6797;-5.2226,.9645,-.1413;-5.3941,1.2691,1.3292;-4.4771,1.1212,2.2833;3.2724,-.8042,-.9013;1.4337,.678,1.0974;3.1766,-3.299,.9703;1.4373,-3.1228,1.2444;2.1152,-2.8311,-.365;3.7681,-1.575,2.821;2.9054,-.0311,2.8588;2.0336,-1.5353,3.1708;3.9395,1.2472,1.3436;-1.3175,.088,-2.1354;7.134,1.8214,.3087;6.1592,2.9969,-.561;5.7736,2.6129,1.1279;4.9678,-.338,-1.9495;5.657,1.2289,-2.3965;6.6384,.0594,-1.5281;-1.8826,-1.9983,-.1038;-2.2481,-2.0879,-1.8295;-1.9538,2.6981,-1.6222;-1.6636,2.5511,.1043;-3.2847,2.9823,-.4715;-5.3579,1.895,-.7055;-6.0394,.3035,-.4533;-6.378,1.6521,1.5942;-4.6997,1.3738,3.3151;-3.4805,.7438,2.0753; 0.5378273 0.1124671 0.1085348 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= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.39D-07 NBFU= 639 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= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.649271647542 -965.649271648 1 9.613158454748e+02 -5.793352801307e+03 2.093361808526e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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 4.0185 308.53 0.0007 0.000 80 83 0.27394 81 83 0.63328 -965.501592681 2 Singlet-A 4.1729 297.12 0.0183 0.000 82 83 0.70671 3 Singlet-A 4.7661 260.14 0.0051 0.000 79 83 0.19836 80 83 0.61162 81 83 -0.29159 4 Singlet-A 5.0467 245.67 0.2052 0.000 82 84 0.69514 5 Singlet-A 5.3115 233.42 0.3315 0.000 77 83 -0.13782 79 83 0.64746 80 83 -0.19556 6 Singlet-A 5.5007 225.40 0.0248 0.000 78 83 0.68585 7 Singlet-A 5.5836 222.05 0.0222 0.000 82 85 -0.34649 82 86 0.45290 82 87 0.38077 82 89 0.10103 8 Singlet-A 5.7450 215.81 0.0424 0.000 77 83 0.42058 77 84 0.39275 78 84 -0.17212 79 84 -0.27381 81 84 -0.14965 9 Singlet-A 5.7846 214.33 0.0384 0.000 77 83 0.53634 77 84 -0.29324 78 84 0.15137 79 84 0.23133 81 84 0.13024 10 Singlet-A 5.8761 211.00 0.0340 0.000 82 85 0.57006 82 86 0.12593 82 87 0.29644 82 88 -0.20839 82 89 0.10458 PT31718.600S 2024-10-10T23:50:50.000 -19.17473 -19.11867 -19.11831 -10.31046 -10.26400 -10.24426 -10.20762 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0.11985 0.12486 0.12695 0.13132 0.13192 0.13279 0.13645 0.13756 0.13874 0.14138 0.14573 0.14608 0.14970 0.15419 0.15675 0.16169 0.16372 0.16981 0.17148 0.17610 0.17973 0.18057 0.18607 0.18620 0.18699 0.19442 0.19635 0.19853 0.19881 0.20023 0.20305 0.20619 0.20863 0.21133 0.21526 0.21721 0.21769 0.22041 0.22199 0.22415 0.22830 0.23217 0.23480 0.23740 0.23900 0.24212 0.24420 0.24611 0.24968 0.25206 0.25323 0.25628 0.25964 0.26170 0.26577 0.26909 0.27037 0.27327 0.27659 0.27878 0.28225 0.28421 0.28492 0.28806 0.29438 0.29629 0.30091 0.30432 0.30797 0.30931 0.31108 0.31780 0.31942 0.32188 0.32938 0.33001 0.33484 0.33815 0.34445 0.35305 0.35508 0.35762 0.35958 0.36583 0.36849 0.37239 0.37710 0.38204 0.38972 0.39405 0.39986 0.40319 0.40488 0.41241 0.42481 0.42918 0.43549 0.43630 0.44315 0.45092 0.46125 0.46403 0.46700 0.47430 0.48086 0.48356 0.49381 0.50333 0.50729 0.51161 0.52134 0.52860 0.53068 0.53361 0.54590 0.54882 0.55092 0.55860 0.56478 0.56980 0.57368 0.57913 0.58329 0.59101 0.59603 0.60220 0.60958 0.61204 0.61900 0.62406 0.62924 0.63034 0.63439 0.63725 0.64237 0.64864 0.65523 0.65758 0.66006 0.66631 0.66799 0.67068 0.67411 0.67894 0.68146 0.68753 0.69158 0.69403 0.69709 0.70212 0.70282 0.70689 0.71611 0.71948 0.72213 0.72338 0.73095 0.73506 0.73723 0.73925 0.74392 0.74800 0.75082 0.75144 0.75757 0.76326 0.76654 0.77289 0.77722 0.79348 0.79647 0.80563 0.80859 0.81276 0.82120 0.82981 0.83483 0.84018 0.84644 0.85229 0.86234 0.87862 0.88194 0.89251 0.89587 0.91419 0.92514 0.93735 0.94667 0.94801 0.95377 0.96995 0.98586 0.98820 1.00427 1.01071 1.01956 1.03377 1.04305 1.05335 1.07392 1.09086 1.09384 1.09674 1.10297 1.11177 1.13313 1.14133 1.14868 1.15443 1.16193 1.16832 1.16965 1.18197 1.18717 1.21139 1.22232 1.23984 1.25326 1.26160 1.27942 1.28065 1.30259 1.32234 1.32395 1.33419 1.34084 1.35536 1.36399 1.37529 1.39641 1.40506 1.40890 1.41521 1.42272 1.43368 1.43973 1.44979 1.46022 1.46208 1.46715 1.46801 1.47253 1.47709 1.47756 1.48288 1.49846 1.50210 1.50470 1.51317 1.51918 1.52514 1.52984 1.53285 1.54679 1.55695 1.56644 1.57719 1.58024 1.58585 1.58813 1.59438 1.59843 1.61231 1.62003 1.62145 1.62977 1.63583 1.64326 1.64764 1.65253 1.65657 1.66385 1.67329 1.67827 1.68261 1.69190 1.69582 1.70278 1.70330 1.71664 1.72023 1.72236 1.72871 1.73711 1.74357 1.75019 1.76016 1.76296 1.76787 1.77164 1.78415 1.78651 1.79987 1.81188 1.81716 1.82678 1.83134 1.83308 1.85141 1.85847 1.86033 1.87441 1.88111 1.89092 1.90152 1.90232 1.91086 1.92252 1.92714 1.94237 1.95353 1.96434 1.97383 1.98177 2.00634 2.01090 2.02027 2.02355 2.04334 2.04596 2.05309 2.06449 2.08098 2.08723 2.09445 2.11113 2.11261 2.12067 2.12889 2.14426 2.15054 2.15528 2.17257 2.17821 2.18056 2.18993 2.19689 2.21247 2.22038 2.23537 2.23962 2.25537 2.27919 2.29278 2.30012 2.31158 2.32412 2.34766 2.34982 2.37019 2.38115 2.39374 2.40117 2.42105 2.43226 2.43962 2.44964 2.45867 2.46892 2.47303 2.48398 2.48865 2.50318 2.50976 2.51486 2.52077 2.53069 2.53879 2.54020 2.54922 2.55235 2.55647 2.56079 2.56627 2.57570 2.57884 2.59079 2.59436 2.60763 2.61127 2.61971 2.63371 2.63745 2.64794 2.65721 2.66682 2.67040 2.67418 2.68233 2.69353 2.70837 2.72734 2.73132 2.73562 2.74464 2.75672 2.75982 2.77186 2.77518 2.78200 2.78458 2.79695 2.82394 2.82915 2.84158 2.85593 2.85662 2.87209 2.88255 2.88535 2.89062 2.89552 2.90435 2.92230 2.92656 2.94181 2.94871 2.95372 2.96912 2.98013 2.98151 3.00536 3.01767 3.04919 3.06027 3.07482 3.07859 3.09032 3.11074 3.12442 3.12869 3.14053 3.16597 3.17067 3.17302 3.19476 3.20802 3.22265 3.23323 3.24691 3.26475 3.29743 3.31346 3.34061 3.35556 3.36182 3.37455 3.45129 3.49711 3.53032 3.55223 3.58549 3.62557 3.65802 3.67193 3.68530 3.70005 3.76700 3.76765 3.78586 3.80065 3.80779 3.81577 3.82832 3.83403 3.83966 3.84350 3.85211 3.85531 3.86923 3.88784 3.92793 3.98997 4.04985 4.08071 4.14902 4.19818 4.21114 4.26791 4.28123 4.30327 4.31464 4.40676 4.44952 4.53785 4.57327 4.59724 5.07921 5.09326 5.11744 5.22054 5.29877 5.40437 5.66329 5.73934 5.89635 23.65225 23.69730 23.77739 23.80750 23.83237 23.87022 23.88037 23.89154 23.91269 23.93966 23.95297 23.97514 23.98618 23.99476 23.99768 24.01681 24.20352 24.24814 24.27413 49.93378 50.02263 50.02938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 H H 0.105008 -0.320452 -0.415062 0.267365 0.540781 -0.095904 -0.584978 -0.584701 -0.180192 -0.451999 0.149965 -0.483501 -0.642963 -0.770410 -0.092544 0.123730 1.118080 -0.215525 -0.582230 -0.888004 0.045196 -0.491889 0.165797 0.184499 0.159890 0.155895 0.158800 0.159481 0.149229 0.161256 0.129699 0.227110 0.158475 0.156273 0.147989 0.150832 0.160678 0.161725 0.235560 0.220488 0.186744 0.195237 0.175181 0.189704 0.185488 0.160496 0.156276 0.157430 -0.00000 3.8474 5.3523 1.0294 6.6715 -141.3160 -138.0786 -132.5913 -20.4715 4.5195 -5.7236 -3.9874 -0.7500 4.7374 -20.4715 4.5195 -5.7236 137.3297 14.4283 -0.3965 31.8433 128.8174 -13.2728 -5.3882 7.4460 0.8926 3.0600 -11451.4099 -1766.4661 -1260.0250 -551.4772 -122.1560 -86.2290 -31.2707 12.7386 5.9600 -2333.9847 -2097.0771 -493.2304 -32.7113 13.5945 5.0084 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Bioallethrin_S CONF209 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6492716 RMSD=1.786e-09 PG=C01 [X(C19H26O3)] 0 -0.417233028 0.1370178857 -0.2109980521 0 0.8165346155 -1.2443518843 -1.4982089258 0 -4.5844988604 -1.8947690304 -0.2316471482 0 2.6655691083 -1.2211028608 1.0835138953 0 3.2735228968 -0.3822313178 -0.0142794617 0 1.8142634243 -0.1428921223 0.3950679839 0 2.4015986955 -2.6868523508 0.7982142436 0 3.021037119 -0.9513435772 2.5338543335 0 4.2776227333 0.6775277751 0.2263278375 0 0.7342606217 -0.4933521239 -0.5438356948 0 5.3341840837 0.9767868303 -0.5465680784 0 -1.5751908599 -0.112735966 -1.0550391568 0 6.2733389028 2.0946462907 -0.1692247878 0 5.6998675261 0.2687426385 -1.8249802062 0 -2.2471515655 -1.4587368925 -0.7749953416 0 -2.6119847968 0.9319335867 -0.7128201251 0 -3.8005013589 0.3734697257 -0.402225585 0 -3.6815411047 -1.093595398 -0.4352029474 0 -2.2618032069 2.3757824113 -0.7576556779 0 -5.0799786816 1.0593236766 -0.0367948142 0 -5.1966029159 1.4613825026 1.4155564813 0 -4.2503413644 1.3587759412 2.3467118477 0 3.3549532203 -0.908917011 -0.957982326 0 1.6090147176 0.7324694984 0.9990259318 0 3.2826813434 -3.2755082697 1.0743592911 0 1.5567766385 -3.050318236 1.3932306133 0 2.1842638788 -2.875595114 -0.2530682192 0 3.9641947697 -1.446576469 2.7883680047 0 3.1280376182 0.1119875307 2.7536973925 0 2.2433705971 -1.3528197524 3.1914718022 0 4.1305661408 1.2706808507 1.1253537183 0 -1.2593020667 -0.0150196818 -2.0965008187 0 7.296902003 1.7187206443 -0.0489952577 0 6.312113419 2.8531121472 -0.9609338823 0 5.9779499186 2.5860489732 0.7610810814 0 5.021098681 -0.5423713355 -2.0894317148 0 5.7197844014 0.9796480558 -2.6599541787 0 6.711170554 -0.1490177945 -1.7497459552 0 -1.7885264332 -1.9551367831 0.0841652771 0 -2.2137200846 -2.1493093581 -1.6191049454 0 -1.8359060735 2.6338901824 -1.7338524518 0 -1.4897763856 2.5935291445 -0.0118815579 0 -3.1223008477 3.0160506135 -0.5610848799 0 -5.2194370666 1.953738064 -0.6556503152 0 -5.9173707664 0.3945486778 -0.2781174094 0 -6.1647520621 1.8784929857 1.6871928976 0 -4.4337092455 1.6814329397 3.3665578365 0 -3.267491877 0.9506697211 2.131224224 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4172,.137,-.211;.8165,-1.2444,-1.4982;-4.5845,-1.8948,-.2316;2.6656,-1.2211,1.0835;3.2735,-.3822,-.0143;1.8143,-.1429,.3951;2.4016,-2.6869,.7982;3.021,-.9513,2.5339;4.2776,.6775,.2263;.7343,-.4934,-.5438;5.3342,.9768,-.5466;-1.5752,-.1127,-1.055;6.2733,2.0946,-.1692;5.6999,.2687,-1.825;-2.2472,-1.4587,-.775;-2.612,.9319,-.7128;-3.8005,.3735,-.4022;-3.6815,-1.0936,-.4352;-2.2618,2.3758,-.7577;-5.08,1.0593,-.0368;-5.1966,1.4614,1.4156;-4.2503,1.3588,2.3467;3.355,-.9089,-.958;1.609,.7325,.999;3.2827,-3.2755,1.0744;1.5568,-3.0503,1.3932;2.1843,-2.8756,-.2531;3.9642,-1.4466,2.7884;3.128,.112,2.7537;2.2434,-1.3528,3.1915;4.1306,1.2707,1.1254;-1.2593,-.015,-2.0965;7.2969,1.7187,-.049;6.3121,2.8531,-.9609;5.9779,2.586,.7611;5.0211,-.5424,-2.0894;5.7198,.9796,-2.66;6.7112,-.149,-1.7497;-1.7885,-1.9551,.0842;-2.2137,-2.1493,-1.6191;-1.8359,2.6339,-1.7339;-1.4898,2.5935,-.0119;-3.1223,3.0161,-.5611;-5.2194,1.9537,-.6556;-5.9174,.3945,-.2781;-6.1648,1.8785,1.6872;-4.4337,1.6814,3.3666;-3.2675,.9507,2.1312; 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 Bioallethrin_S CONF209 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 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 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 1224 A 1092 A 1092 1562 1224 82 82 1773.0725431715 48 48 48 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 -0.0480089810 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255499 0.000000 4.636237 5.585551 0.000000 3.608867 3.175651 7.399119 0.000000 3.732291 2.997014 8.005219 1.509458 0.000000 2.329215 2.406901 6.663783 1.536625 1.534369 0.000000 4.115649 3.141146 7.105883 1.516410 2.594547 2.641822 0.000000 4.532157 4.604695 8.147529 1.517437 2.623094 2.585402 2.531431 0.000000 4.746059 4.318192 9.239245 2.634062 1.479594 2.601865 3.894300 3.091425 0.000000 1.354284 1.217209 5.509141 2.628277 2.596272 1.473353 3.064728 3.861513 3.810450 0.000000 5.822080 5.123303 10.330793 3.822223 2.525190 3.811850 4.881675 4.307823 1.342850 4.829142 0.000000 1.454527 2.682779 3.592986 4.877082 4.966471 3.686749 5.086795 5.891412 6.043331 2.395780 7.013206 0.000000 6.971213 6.533898 11.567712 5.057623 3.893305 5.020793 6.228085 5.211733 2.479429 6.125313 1.507982 8.201014 0.000000 6.327812 5.122809 10.629567 4.459366 3.096700 4.493993 5.147355 5.259675 2.529377 5.184532 1.506449 7.325627 2.530676 0.000000 2.492615 3.155182 2.438964 5.257885 5.675861 4.426690 5.059065 6.241774 6.938224 3.142327 7.966216 1.530253 9.251608 8.200108 0.000000 2.387604 4.136158 3.480314 5.976199 6.070765 4.687680 6.365128 6.768941 6.957975 3.641065 7.948034 1.511089 8.977548 8.412111 2.419147 0.000000 3.396908 5.013536 2.405963 6.823500 7.124844 5.694549 7.019450 7.543811 8.108244 4.619037 9.155725 2.369508 10.222475 9.606883 2.430809 1.349416 0.000000 3.495767 4.624434 1.224192 6.527524 7.004008 5.638888 6.408149 7.332127 8.180635 4.457735 9.251064 2.404786 10.456350 9.581142 1.518638 2.307334 1.472250 0.000000 2.951837 4.809361 4.889704 6.372322 6.228891 4.928165 7.056792 7.057776 6.827619 4.153800 7.726627 2.598576 8.560020 8.304637 3.834587 1.486384 2.550133 3.762474 0.000000 4.756279 6.497039 3.001688 8.151622 8.477003 7.011591 8.408631 8.733698 9.369082 6.039310 10.426959 3.833286 11.401195 10.955716 3.861409 2.562076 1.496996 2.597964 3.192932 0.000000 5.219387 7.208942 3.788364 8.313828 8.785578 7.264113 8.678804 8.637213 9.580691 6.544872 10.722977 4.657931 11.596211 11.430509 4.693067 3.389772 2.537121 3.499805 3.764575 1.511482 0.000000 4.767315 6.872621 4.164751 7.488742 8.075514 6.545483 7.938089 7.631816 8.813983 6.052429 10.018988 4.570961 10.845243 10.844254 4.657918 3.496733 2.954630 3.751894 3.824354 2.541471 1.331536 0.000000 3.985142 2.616855 8.033328 2.177250 1.083791 2.188896 2.674727 3.508023 2.184197 2.685562 2.764506 4.994962 4.261515 2.763547 5.631995 6.249255 7.290673 7.058304 6.509788 8.710375 9.185920 8.596740 0.000000 2.434009 3.282077 6.839338 2.222586 2.244980 1.083121 3.515719 2.680435 2.778768 2.155981 4.040475 3.882360 4.997625 4.992507 4.776877 4.559281 5.599576 5.777673 4.557372 6.776606 6.857204 6.044880 3.093919 0.000000 5.194886 4.101900 8.093492 2.145109 3.091322 3.525758 1.095024 2.756869 4.163599 4.105289 4.991802 6.175467 6.271291 5.177902 6.107358 7.459468 8.103507 7.452511 8.126172 9.484699 9.718684 8.935430 3.120319 4.344044 0.000000 4.077913 3.488538 6.456840 2.161336 3.470877 3.084762 1.095389 2.801924 4.760410 3.311621 5.852282 4.942938 7.152474 6.207918 4.658777 6.137781 6.606543 5.883188 6.974986 7.936035 8.121827 7.353357 3.653388 3.803631 1.769502 0.000000 3.980627 2.466174 6.839490 2.180700 2.731367 2.832781 1.089978 3.488534 4.151705 2.803950 4.984876 4.733925 6.436681 4.971643 4.681596 6.141062 6.811467 6.133218 6.899209 8.264356 8.721862 8.129754 2.394836 3.862225 1.768761 1.770471 0.000000 5.540837 5.321973 9.077529 2.154947 3.076474 3.471265 2.817925 1.095253 3.342769 4.737583 4.344118 6.872823 5.159434 5.218990 7.160903 7.820599 8.589701 8.305015 8.120823 9.800926 9.708813 8.691586 3.833457 3.673807 2.597552 3.211551 3.802707 0.000000 4.621579 5.026073 8.510145 2.186440 2.815513 2.711844 3.490721 1.091079 2.833545 4.119506 4.062845 6.056181 4.729411 5.253872 6.619026 6.755510 7.617931 7.615306 6.819439 8.720999 8.538801 7.494037 3.856203 2.402353 3.784074 3.784166 4.342465 1.769034 0.000000 4.568942 4.903135 7.657105 2.153854 3.504297 3.077001 2.744515 1.094719 4.129476 4.119298 5.380812 5.843978 6.278531 6.304096 5.992401 6.636119 7.240382 6.951586 7.056534 8.358923 8.150265 7.087642 4.318638 3.091546 3.042871 2.566434 3.766589 1.769892 1.766336 0.000000 4.873757 4.918463 9.370906 2.890839 2.182981 2.810118 4.331099 2.855227 1.087062 4.175272 2.080959 6.262876 2.635589 3.488704 7.192797 6.996830 8.126519 8.309883 6.754951 9.285979 9.333631 8.469893 3.113280 2.581444 4.624862 5.036585 4.783278 3.190107 2.235875 3.835767 0.000000 2.070584 2.485620 4.250655 5.193433 5.001699 3.958670 5.377756 6.374809 6.044228 2.571743 6.845439 1.092692 8.056411 6.970243 2.192383 2.154308 3.078829 3.128974 2.917782 4.471484 5.478745 5.529536 4.835972 4.285822 6.427655 5.414939 4.841413 7.293574 6.541353 6.482367 6.409684 0.000000 7.876288 7.271532 12.420079 5.601284 4.539029 5.807075 6.640093 5.664219 3.205610 6.943083 2.156457 9.114844 1.097022 2.794115 10.085250 9.962215 11.184223 11.339510 9.607433 12.394439 12.581685 11.798636 4.823867 5.867120 6.505245 7.600841 6.876660 5.401544 5.274098 6.743379 3.406687 8.966982 0.000000 7.295456 6.875992 11.908417 5.837489 4.538351 5.571843 7.005565 6.125244 3.206542 6.518070 2.156071 8.427021 1.097077 2.792917 9.585804 9.131923 10.427164 10.757603 8.589599 11.569420 11.833646 11.168662 4.785151 5.518850 7.133012 7.937620 7.096358 6.169061 5.608082 7.175445 3.408201 8.175697 1.757352 0.000000 6.916723 6.812971 11.516448 5.056702 4.089718 4.991730 6.371433 4.939555 2.611422 6.219469 2.171199 8.223848 1.092795 3.483526 9.293660 8.871046 10.092913 10.405606 8.381188 11.191304 11.250060 10.422973 4.695751 4.751839 6.459138 7.191316 6.726820 4.942385 4.267728 5.947148 2.296892 8.204215 1.774293 1.774352 0.000000 5.793577 4.303566 9.876631 4.009586 2.717705 4.076287 4.449616 5.053937 2.720965 4.557220 2.187760 6.690709 3.494161 1.090214 7.442777 7.895100 9.028070 8.875599 7.958009 10.431228 10.986419 10.452432 2.047089 4.775574 4.527881 5.515457 4.106555 5.072235 5.240970 6.021673 3.796716 6.302506 3.801999 3.803884 4.339124 0.000000 6.661111 5.507966 10.969831 5.308963 3.852078 5.083931 6.034278 6.163409 3.240637 5.612765 2.148278 7.548889 2.784489 1.096797 8.542298 8.556400 9.803093 9.880930 8.323081 11.114054 11.662305 11.163057 3.472148 5.508871 6.163678 7.071037 5.758116 6.217144 6.064455 7.194793 4.115686 7.072092 3.138572 2.597574 3.788226 1.769237 0.000000 7.298198 6.000813 11.530153 5.054070 3.857934 5.346023 5.612942 5.710520 3.241944 6.107065 2.147362 8.315511 2.779168 1.096776 9.105879 9.442717 10.610563 10.518018 9.374066 11.976038 12.426085 11.798693 3.531081 5.862146 5.431855 6.698031 5.492463 5.461137 5.760900 6.769491 4.115976 7.979137 2.593083 3.129577 3.784502 1.768179 1.756477 0.000000 2.518864 3.129771 2.814399 4.623470 5.301704 4.044872 4.313053 5.490035 6.614325 2.982558 7.728325 2.176635 9.025443 8.041550 1.093118 3.106195 3.115610 2.143712 4.437287 4.464892 5.006016 4.707618 5.351264 4.427582 5.333012 3.755546 4.091947 6.376923 5.964227 5.125850 6.820970 2.966385 9.801019 9.477967 9.022125 7.286386 8.515743 8.880887 0.000000 3.230700 3.164808 2.758699 5.654483 5.983967 4.930239 5.237705 6.788584 7.316704 3.548096 8.239762 2.207605 9.599140 8.277332 1.091114 3.236360 3.219175 2.161170 4.606611 4.584154 5.580668 5.672935 5.743325 5.456424 6.223625 4.909443 4.662168 7.621436 7.264244 6.606187 7.712221 2.386213 10.386474 9.906929 9.756657 7.426039 8.591521 9.147235 1.766245 0.000000 3.250552 4.704437 5.506372 6.562149 6.177393 5.056339 7.257969 7.393045 6.711549 4.219187 7.454249 2.841252 8.276394 7.898741 4.223521 2.131070 3.277555 4.357408 1.095887 3.985382 4.752666 4.909829 6.332336 4.790773 8.307044 7.321145 6.979177 8.410818 7.151142 7.536125 6.755160 2.735089 9.331906 8.187532 8.202642 7.565288 7.789906 8.988735 4.936254 4.799470 0.000000 2.687833 4.717793 5.456228 5.746147 5.616420 4.309326 6.609197 6.276490 6.081998 3.841634 7.033220 2.901611 7.780720 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12.163800 5.253359 5.176638 3.615717 3.838507 2.352750 0.000000 5.506573 7.037052 2.649468 8.839187 9.227433 7.779472 8.936374 9.466454 10.211387 6.715890 11.269807 4.440211 12.309167 11.720445 4.141505 3.376881 2.120609 2.690387 4.185501 1.096078 2.127480 3.255526 9.388143 7.641450 9.996973 8.397821 8.736759 10.508968 9.544169 9.038199 10.183240 5.017157 13.282429 12.492840 12.140068 11.126940 11.892807 12.725612 4.764412 4.688975 4.877722 4.950756 3.842494 1.749490 0.000000 6.298400 8.284764 4.518479 9.377979 9.853269 8.331883 9.747565 9.649017 10.612240 7.628861 11.748544 5.705164 12.577723 12.477814 5.705004 4.390694 3.495775 4.416357 4.632234 2.195428 1.088614 2.090464 10.266031 7.887864 10.779299 9.165239 9.801634 10.717473 9.519134 9.132402 10.328537 6.478053 13.574093 12.791975 12.198505 12.051835 12.686521 13.480086 6.034713 6.539530 5.568939 5.025289 3.950354 2.527488 2.475022 0.000000 5.596088 7.732479 5.075336 8.002297 8.665460 7.155073 8.508804 7.949726 9.314299 6.835845 10.546128 5.562436 11.283323 11.473323 5.638631 4.530094 4.039239 4.766542 4.712583 3.519587 2.106380 1.085273 9.277652 6.558983 9.453472 7.884758 8.812818 8.980175 7.747178 7.336262 8.862196 6.542157 12.217800 11.643570 10.770770 11.140311 11.828135 12.399010 5.567381 6.667816 5.802581 4.573020 4.350560 4.107271 4.140167 2.419836 0.000000 3.777831 5.888139 3.926091 6.404335 7.011753 5.480361 6.866372 6.582200 7.786655 5.025452 9.008889 3.761248 9.880698 9.824974 3.910556 2.918669 2.652476 3.307114 3.374609 2.827936 2.120018 1.085808 7.540427 5.010968 7.866531 6.310793 7.074376 7.646955 6.480251 6.066283 7.472981 4.779021 10.814327 10.244490 9.488411 9.420395 10.184663 10.763129 3.849870 4.978481 4.452133 3.232980 3.396381 3.547239 3.624370 3.074433 1.849359 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5407,.1303,-.2166;.7596,-1.1443,-1.5478;-4.6674,-1.9623,-.5097;2.5222,-1.2597,1.0913;3.1505,-.3415,.0712;1.6745,-.1527,.4454;2.2945,-2.7078,.7031;2.825,-1.0794,2.5672;4.1267,.7163,.4136;.6324,-.4585,-.5502;5.2025,1.0822,-.302;-1.6656,-.0824,-1.1138;6.1083,2.188,.1783;5.6227,.4649,-1.6104;-2.3218,-1.4544,-.9442;-2.7319,.921,-.7401;-3.9196,.3245,-.5067;-3.7729,-1.1352,-.6303;-2.4067,2.3701,-.6797;-5.2226,.9645,-.1413;-5.3941,1.2691,1.3292;-4.4771,1.1212,2.2833;3.2724,-.8042,-.9013;1.4337,.678,1.0974;3.1766,-3.299,.9703;1.4373,-3.1228,1.2444;2.1152,-2.8311,-.365;3.7681,-1.575,2.821;2.9054,-.0311,2.8588;2.0336,-1.5353,3.1708;3.9395,1.2472,1.3436;-1.3175,.088,-2.1354;7.134,1.8214,.3087;6.1592,2.9969,-.561;5.7736,2.6129,1.1279;4.9678,-.338,-1.9495;5.657,1.2289,-2.3965;6.6384,.0594,-1.5281;-1.8826,-1.9983,-.1038;-2.2481,-2.0879,-1.8295;-1.9538,2.6981,-1.6222;-1.6636,2.5511,.1043;-3.2847,2.9823,-.4715;-5.3579,1.895,-.7055;-6.0394,.3035,-.4533;-6.378,1.6521,1.5942;-4.6997,1.3738,3.3151;-3.4805,.7438,2.0753; 0.5378273 0.1124671 0.1085348 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= 1092 RedAO= T EigKep= 1.00D-06 NBF= 1092 NBsUse= 1091 1.00D-06 EigRej= 3.43D-07 NBFU= 1091 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= 1172 1172 1172 1172 1172 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.656032328686 -965.712073137681 -0.056040808995 -965.712119786795 -0.000046649114 -965.712283991722 -0.000164204927 -965.712305641848 -0.000021650127 -965.712309252562 -0.000003610714 -965.712309393497 -0.000000140934 -965.712309427869 -0.000000034373 -965.712309428579 -0.000000000710 -965.712309428627 -0.000000000048 -965.712309428690 -0.000000000063 -965.712309429 11 9.610665892052e+02 -5.793409711196e+03 2.093604936903e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 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. PT27571.800S 2024-10-11T02:29:59.000 -19.17384 -19.11703 -19.11681 -10.30697 -10.26138 -10.24214 -10.20626 -10.19808 -10.18607 -10.18443 -10.18310 -10.17769 -10.17737 -10.17577 -10.17564 -10.16903 -10.16092 -10.15880 -10.15704 -10.15557 -10.15532 -10.15414 -1.11056 -1.04429 -1.02456 -0.88346 -0.87014 -0.80600 -0.80124 -0.75964 -0.74531 -0.73245 -0.70872 -0.69018 -0.68651 -0.67930 -0.67222 -0.62955 -0.57641 -0.56521 -0.56042 -0.55121 -0.53501 -0.51089 -0.50062 -0.49076 -0.47916 -0.47348 -0.46603 -0.46230 -0.46080 -0.44815 -0.44236 -0.42993 -0.42696 -0.42546 -0.41602 -0.41396 -0.40619 -0.40047 -0.39700 -0.39208 -0.38914 -0.38388 -0.38116 -0.37925 -0.37668 -0.36857 -0.36341 -0.36150 -0.35623 -0.35163 -0.34097 -0.32757 -0.31992 -0.31832 -0.29388 -0.28172 -0.26917 -0.26474 -0.26068 -0.22752 -0.05925 -0.01516 -0.00025 0.00254 0.00915 0.01335 0.01699 0.01945 0.02274 0.02805 0.03087 0.03656 0.04094 0.04193 0.04405 0.04882 0.05088 0.05274 0.05601 0.05960 0.06166 0.06404 0.06843 0.07303 0.07411 0.07861 0.07932 0.08330 0.08610 0.08851 0.08979 0.09275 0.09719 0.09966 0.10561 0.10975 0.11038 0.11528 0.11765 0.12298 0.12445 0.12907 0.12991 0.13032 0.13413 0.13539 0.13639 0.13875 0.14211 0.14377 0.14652 0.15145 0.15410 0.15863 0.16126 0.16625 0.16818 0.17320 0.17580 0.17760 0.18167 0.18258 0.18327 0.18913 0.19118 0.19290 0.19446 0.19573 0.19816 0.20064 0.20394 0.20599 0.20872 0.21193 0.21239 0.21404 0.21621 0.21786 0.22270 0.22411 0.22754 0.22879 0.23192 0.23472 0.23726 0.23917 0.23992 0.24437 0.24591 0.24812 0.24981 0.25374 0.25431 0.25892 0.26182 0.26469 0.26754 0.26862 0.27230 0.27442 0.27554 0.28006 0.28476 0.28703 0.28968 0.29378 0.29501 0.29752 0.30066 0.30145 0.30644 0.30800 0.31090 0.31752 0.31798 0.32378 0.33168 0.33199 0.33453 0.33734 0.34042 0.34290 0.34466 0.34770 0.35272 0.35623 0.35691 0.36258 0.36672 0.36684 0.37102 0.37622 0.38139 0.38310 0.39236 0.39250 0.39483 0.39736 0.40021 0.40290 0.40691 0.40770 0.41196 0.41449 0.41826 0.42239 0.42453 0.42696 0.43095 0.43364 0.43902 0.44504 0.44749 0.45129 0.45650 0.45939 0.46079 0.46494 0.46748 0.47166 0.47429 0.47688 0.48191 0.48547 0.49121 0.49685 0.49913 0.50680 0.50862 0.51090 0.51687 0.52481 0.52602 0.52937 0.53144 0.53443 0.54147 0.54238 0.54830 0.54912 0.55588 0.55782 0.56468 0.56576 0.56798 0.57163 0.57223 0.57505 0.58231 0.58425 0.58825 0.59222 0.59590 0.59719 0.59878 0.60440 0.60497 0.60789 0.61319 0.61679 0.61935 0.62310 0.62593 0.62951 0.62959 0.63525 0.63942 0.64231 0.64677 0.65127 0.65364 0.65634 0.65977 0.66269 0.66545 0.66922 0.67295 0.67631 0.67791 0.67939 0.68409 0.69041 0.69287 0.69606 0.70025 0.70512 0.70864 0.71495 0.71609 0.71909 0.72524 0.72987 0.73300 0.73846 0.74327 0.74881 0.75176 0.75503 0.75935 0.76229 0.76546 0.76953 0.77079 0.77407 0.77820 0.78744 0.79375 0.79508 0.80236 0.80481 0.81153 0.81898 0.82044 0.82311 0.83156 0.83994 0.84020 0.84641 0.85072 0.85390 0.85960 0.86117 0.86920 0.87389 0.88327 0.88646 0.89027 0.89981 0.90210 0.90775 0.91004 0.91700 0.92092 0.92267 0.93017 0.93664 0.93983 0.94427 0.95383 0.97040 0.97406 0.98187 0.98270 0.99027 0.99522 1.00048 1.00560 1.00660 1.01242 1.01647 1.02161 1.02886 1.03025 1.03450 1.04048 1.04633 1.04852 1.05279 1.06189 1.06725 1.07352 1.07611 1.08016 1.08381 1.08734 1.09273 1.09734 1.10540 1.11056 1.12048 1.12316 1.12502 1.12650 1.12927 1.13043 1.13551 1.13920 1.14391 1.14550 1.14839 1.15235 1.15705 1.15958 1.16020 1.16688 1.18070 1.18219 1.18304 1.18543 1.18813 1.19634 1.19723 1.20383 1.21243 1.21949 1.22248 1.22370 1.22936 1.23192 1.23641 1.24265 1.24372 1.24947 1.25382 1.26033 1.26533 1.26646 1.27230 1.27537 1.28063 1.28419 1.28925 1.28983 1.29788 1.29862 1.30677 1.30952 1.31559 1.31707 1.32240 1.33092 1.33481 1.34076 1.34394 1.34826 1.35315 1.35793 1.36164 1.36290 1.36902 1.37026 1.37351 1.37488 1.38401 1.39076 1.39101 1.39204 1.39906 1.40405 1.40440 1.41039 1.41789 1.42265 1.42589 1.42932 1.44233 1.44506 1.44741 1.45596 1.45738 1.46443 1.46656 1.47405 1.47547 1.47951 1.48540 1.48743 1.49598 1.50514 1.50733 1.51294 1.52406 1.52634 1.52883 1.53407 1.53801 1.54369 1.54914 1.55069 1.55600 1.56670 1.57159 1.57562 1.57777 1.59023 1.59395 1.59588 1.60326 1.60833 1.61367 1.61980 1.62792 1.63370 1.64187 1.65056 1.65317 1.65767 1.66600 1.66818 1.68054 1.68138 1.69239 1.69314 1.69965 1.71126 1.71759 1.72632 1.73574 1.74099 1.74665 1.75690 1.75909 1.76905 1.77769 1.78417 1.78883 1.79802 1.82223 1.82725 1.83319 1.84559 1.85005 1.85248 1.86212 1.86930 1.87952 1.88732 1.89066 1.89858 1.90360 1.91343 1.92141 1.93394 1.93811 1.94622 1.95242 1.96195 1.97023 1.97738 1.98941 1.99268 1.99710 2.00582 2.01254 2.01461 2.02813 2.03332 2.03560 2.04981 2.05594 2.06386 2.08533 2.09277 2.09752 2.10151 2.11457 2.12758 2.13591 2.14106 2.15212 2.15614 2.16899 2.17767 2.18355 2.19236 2.19430 2.20384 2.21530 2.22146 2.23011 2.23453 2.24043 2.24673 2.26928 2.27389 2.28403 2.28667 2.29431 2.30592 2.32192 2.32802 2.34035 2.34312 2.37127 2.38003 2.38569 2.39212 2.39778 2.41286 2.42815 2.43074 2.44063 2.46400 2.46925 2.48464 2.50423 2.50905 2.52935 2.53545 2.54082 2.55453 2.59178 2.59720 2.60649 2.61393 2.64415 2.65814 2.67615 2.69041 2.70199 2.70673 2.71719 2.75130 2.77207 2.78675 2.79578 2.80244 2.80938 2.81655 2.82459 2.82846 2.83592 2.83950 2.84868 2.86281 2.86973 2.87537 2.88076 2.88573 2.89121 2.89800 2.90609 2.91638 2.91897 2.92071 2.92899 2.93460 2.94861 2.95422 2.96187 2.96271 2.96787 2.97438 2.98000 2.98614 2.98981 2.99151 2.99948 3.00421 3.00793 3.01029 3.01905 3.02390 3.03060 3.03149 3.04378 3.04712 3.04916 3.06179 3.06975 3.07285 3.07750 3.08637 3.09392 3.09881 3.10395 3.11363 3.11820 3.13638 3.14012 3.14713 3.15502 3.16369 3.17245 3.18380 3.19002 3.19526 3.20710 3.20991 3.21507 3.22009 3.22189 3.23088 3.23226 3.24038 3.24913 3.25159 3.25930 3.26357 3.26848 3.27216 3.27781 3.28818 3.29107 3.29641 3.30117 3.30636 3.31294 3.32295 3.32591 3.33792 3.34023 3.34515 3.35041 3.36011 3.36705 3.37517 3.37856 3.38320 3.39130 3.39478 3.40224 3.40630 3.42486 3.42653 3.43333 3.44548 3.45535 3.47480 3.48998 3.49755 3.50879 3.51419 3.52041 3.52435 3.53420 3.54482 3.55510 3.56183 3.56698 3.57513 3.57896 3.58298 3.59343 3.60687 3.62378 3.63005 3.63303 3.64493 3.65497 3.65715 3.66760 3.68058 3.69096 3.69747 3.70117 3.70687 3.71196 3.72097 3.72823 3.73430 3.74917 3.76211 3.76869 3.77591 3.78007 3.80059 3.80469 3.80677 3.82523 3.83642 3.84040 3.86307 3.86653 3.88291 3.89661 3.90319 3.91073 3.92543 3.93124 3.94453 3.94850 3.95426 3.95892 3.96785 3.98817 3.99500 4.00435 4.01392 4.03072 4.04130 4.05359 4.06638 4.07697 4.08369 4.09458 4.12352 4.12568 4.13356 4.13679 4.16208 4.16317 4.17127 4.18816 4.19408 4.21046 4.24052 4.25214 4.26086 4.26275 4.28556 4.29011 4.29594 4.30808 4.31235 4.32390 4.33114 4.33614 4.34513 4.35052 4.35959 4.36090 4.36436 4.36850 4.37205 4.37934 4.38310 4.38728 4.39405 4.40010 4.40521 4.40963 4.41485 4.42292 4.42563 4.43477 4.44744 4.45797 4.45994 4.46606 4.46758 4.47426 4.50106 4.50473 4.50706 4.51766 4.52230 4.52754 4.53562 4.54078 4.54840 4.55173 4.56379 4.56661 4.57765 4.58239 4.59432 4.59699 4.60207 4.62329 4.62921 4.65054 4.65165 4.66166 4.66683 4.67282 4.68196 4.70447 4.70976 4.73016 4.73558 4.75700 4.76403 4.76509 4.77342 4.78802 4.79363 4.79998 4.81259 4.81872 4.83931 4.85154 4.86920 4.89058 4.90552 4.91665 4.95146 4.97842 4.98248 5.00180 5.02885 5.09504 5.10848 5.11138 5.11614 5.12820 5.18743 5.22667 5.24160 5.29069 5.31690 5.33476 5.37081 5.38831 5.40737 5.42134 5.44826 5.47705 5.48676 5.50110 5.53707 5.55007 5.55508 5.56791 5.57308 5.59469 5.61195 5.62187 5.64786 5.68245 5.69186 5.69758 5.71907 5.73150 5.74140 5.75047 5.75933 5.76273 5.76635 5.78113 5.79283 5.79985 5.81750 5.81872 5.82413 5.83177 5.84556 5.85982 5.86245 5.88261 5.89214 5.91185 5.92528 6.00577 6.03947 6.12626 6.12871 6.16463 6.18617 6.30829 6.34984 6.45269 6.59748 6.64068 6.69878 6.95095 7.09562 7.10702 7.13280 7.14100 7.17415 7.18505 7.19358 7.20143 7.22859 7.23186 7.23503 7.26172 7.27568 7.28816 7.29129 7.30164 7.30542 7.30954 7.33717 7.35019 7.36667 7.36984 7.37594 7.39948 7.41355 7.42472 7.44057 7.44976 7.46025 7.47552 7.48611 7.49259 7.50199 7.50486 7.56964 7.57907 7.58871 7.60622 7.62011 7.64776 7.65348 7.67128 7.68367 7.69862 7.71559 7.72202 7.73896 7.76109 7.77943 7.78920 7.79102 7.81396 7.83092 7.83803 7.86020 7.87908 7.92352 7.93125 7.94564 7.96933 7.99552 8.02457 8.03152 8.05244 8.05805 8.06410 8.09203 8.10470 8.11082 8.11381 8.13124 8.14050 8.14199 8.15726 8.16653 8.18842 8.21409 8.23936 8.28196 8.31348 8.33896 8.40590 8.41408 8.44248 8.45600 8.48739 8.60833 8.61871 8.62754 8.65334 8.70445 8.74324 8.76201 8.87168 9.03994 9.32090 14.40573 14.43674 14.45335 14.45944 14.47366 14.49698 14.59863 14.67345 14.69679 14.80695 14.81261 14.98307 15.04507 15.08904 15.24549 24.15495 24.23814 24.26008 24.33731 24.44693 24.45077 24.45282 24.52178 24.53176 24.56787 24.59584 24.66785 24.67532 24.76509 25.11237 25.15978 25.67615 25.72656 25.77156 50.26572 50.42494 50.50181 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 H H -0.499929 -0.789823 -0.877305 0.303602 0.297992 -0.153260 -0.553418 -0.501181 -0.651963 0.363204 0.441654 0.303166 -0.579283 -0.557350 -0.028906 0.160750 0.603454 0.057831 -0.527492 -0.312625 -0.267322 -0.463016 0.145661 0.134252 0.147621 0.154004 0.169029 0.152325 0.159447 0.150823 0.148017 0.154520 0.167355 0.165862 0.139216 0.163555 0.163832 0.164541 0.215153 0.171972 0.176801 0.188445 0.153896 0.171559 0.160754 0.147204 0.166761 0.198616 -0.00000 3.7780 5.3664 1.0514 6.6466 -141.1019 -137.9370 -132.4901 -20.4675 4.4964 -5.7875 -3.9256 -0.7607 4.6863 -20.4675 4.4964 -5.7875 134.4284 14.4113 -1.1407 31.0743 126.8085 -13.7947 -5.7089 7.2173 0.6159 3.1811 -11440.4816 -1766.2536 -1260.8675 -549.0827 -115.8888 -85.2073 -31.3058 13.9993 5.6095 -2331.8221 -2097.2893 -493.0512 -35.4182 13.3151 5.4341 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 APULGAR 2024-10-11T00:00:00.000 0 Single Point Bioallethrin_S CONF209 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7123094 RMSD=4.515e-09 Dipole=1.5331658,2.1062509,0.2262232 Quadrupole=-3.1759214,-0.5597734,3.7356948,-15.0522961,4.4817302,-3.592031 PG=C01 [X(C19H26O3)] 0 -0.417233028 0.1370178857 -0.2109980521 0 0.8165346155 -1.2443518843 -1.4982089258 0 -4.5844988604 -1.8947690304 -0.2316471482 0 2.6655691083 -1.2211028608 1.0835138953 0 3.2735228968 -0.3822313178 -0.0142794617 0 1.8142634243 -0.1428921223 0.3950679839 0 2.4015986955 -2.6868523508 0.7982142436 0 3.021037119 -0.9513435772 2.5338543335 0 4.2776227333 0.6775277751 0.2263278375 0 0.7342606217 -0.4933521239 -0.5438356948 0 5.3341840837 0.9767868303 -0.5465680784 0 -1.5751908599 -0.112735966 -1.0550391568 0 6.2733389028 2.0946462907 -0.1692247878 0 5.6998675261 0.2687426385 -1.8249802062 0 -2.2471515655 -1.4587368925 -0.7749953416 0 -2.6119847968 0.9319335867 -0.7128201251 0 -3.8005013589 0.3734697257 -0.402225585 0 -3.6815411047 -1.093595398 -0.4352029474 0 -2.2618032069 2.3757824113 -0.7576556779 0 -5.0799786816 1.0593236766 -0.0367948142 0 -5.1966029159 1.4613825026 1.4155564813 0 -4.2503413644 1.3587759412 2.3467118477 0 3.3549532203 -0.908917011 -0.957982326 0 1.6090147176 0.7324694984 0.9990259318 0 3.2826813434 -3.2755082697 1.0743592911 0 1.5567766385 -3.050318236 1.3932306133 0 2.1842638788 -2.875595114 -0.2530682192 0 3.9641947697 -1.446576469 2.7883680047 0 3.1280376182 0.1119875307 2.7536973925 0 2.2433705971 -1.3528197524 3.1914718022 0 4.1305661408 1.2706808507 1.1253537183 0 -1.2593020667 -0.0150196818 -2.0965008187 0 7.296902003 1.7187206443 -0.0489952577 0 6.312113419 2.8531121472 -0.9609338823 0 5.9779499186 2.5860489732 0.7610810814 0 5.021098681 -0.5423713355 -2.0894317148 0 5.7197844014 0.9796480558 -2.6599541787 0 6.711170554 -0.1490177945 -1.7497459552 0 -1.7885264332 -1.9551367831 0.0841652771 0 -2.2137200846 -2.1493093581 -1.6191049454 0 -1.8359060735 2.6338901824 -1.7338524518 0 -1.4897763856 2.5935291445 -0.0118815579 0 -3.1223008477 3.0160506135 -0.5610848799 0 -5.2194370666 1.953738064 -0.6556503152 0 -5.9173707664 0.3945486778 -0.2781174094 0 -6.1647520621 1.8784929857 1.6871928976 0 -4.4337092455 1.6814329397 3.3665578365 0 -3.267491877 0.9506697211 2.131224224