Gaussian 16 GINC-GARGANTA ALCAMI Optimization Prallethrin_RS CONF10 octanol EM64L-G16RevC.01 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 81 81 628 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H24O3)] C1[X(C19H24O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2772,-.5349,1.1788;-1.2545,1.3551,.4826;3.9246,-1.0549,3.0462;-3.8708,-.3017,.3383;-3.1928,-.5222,-.9688;-2.4174,-.7361,.3412;-4.2853,1.0775,.7879;-4.8393,-1.3705,.7905;-2.8567,.5739,-1.9075;-1.2993,.1621,.6629;-2.063,.4372,-2.9735;.9338,.1442,1.5106;-1.8105,1.5785,-3.9098;-1.3653,-.8421,-3.3247;1.5842,-.4999,2.7264;1.9523,.0014,.4047;3.1281,-.4385,.8772;3.0213,-.7101,2.3153;1.6243,.3705,-.9924;4.4046,-.637,.1142;4.9753,.6187,-.3585;5.4345,1.6574,-.7517;-3.426,-1.4681,-1.4488;-2.2414,-1.7717,.6076;-4.3054,1.1314,1.8782;-3.644,1.8783,.4328;-5.2971,1.2842,.4333;-4.5333,-2.3658,.465;-4.9243,-1.3878,1.8789;-5.8344,-1.1811,.3827;-3.3161,1.5414,-1.7329;.7328,1.2038,1.6854;1.1354,-1.4725,2.9447;1.5133,.1043,3.6309;-2.0763,1.3138,-4.9369;-2.3739,2.4706,-3.636;-.7492,1.8419,-3.9257;-1.3638,-1.5694,-2.514;-1.8341,-1.3154,-4.1929;-.3262,-.6531,-3.605;2.4705,.2442,-1.6647;1.2926,1.4094,-1.0504;.8035,-.2437,-1.3713;5.1348,-1.1445,.7493;4.2354,-1.2976,-.7406;5.8422,2.5781,-1.1038; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476382/Gau-3435024.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476382/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Prallethrin_RS CONF10 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3404 1.4275 1.2074 1.212 1.4889 1.5168 1.5087 1.5116 1.5371 1.4818 1.0861 1.4698 1.0838 1.0918 1.0857 1.0919 1.0909 1.0919 1.092 1.3361 1.0852 1.4977 1.4989 1.5219 1.5101 1.0926 1.0935 1.0901 1.0936 1.0891 1.0943 1.0927 1.5093 1.0931 1.0901 1.3414 1.4818 1.4675 1.5004 1.0882 1.092 1.093 1.4581 1.0928 1.0935 1.2019 1.0667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 119.2775 121.4756 116.722 121.6335 114.2593 112.4071 123.3577 114.7857 121.8974 111.3353 114.3913 123.6608 115.4492 119.0257 115.1088 113.9925 110.3546 114.4903 109.3267 107.5231 107.3303 107.5424 112.095 111.0551 110.457 107.7452 107.6059 107.7015 124.3643 117.4873 118.1121 122.8851 110.2783 126.8232 121.3945 123.4255 115.18 110.3 110.9185 110.0227 104.8762 111.1776 109.4469 111.2095 112.3046 110.8723 107.966 106.288 107.9433 113.3361 110.827 110.7979 107.6009 107.7684 106.1856 104.3778 111.1394 113.6087 108.7457 111.4173 107.4961 111.3638 121.1688 127.4316 110.0018 127.5945 122.402 125.802 126.1105 108.0845 112.4266 110.7495 110.6778 108.2861 107.7309 106.7476 112.578 109.5354 110.2317 109.0746 109.1166 106.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 2 13 2 13 -1 -1 -2 -2 179.4475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9357 180.2132 180.1692 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 -1.2736 177.4782 146.7076 -97.5428 23.6989 0.9744 -147.0824 144.9335 -3.1233 -5.3874 143.6974 -145.6231 3.4618 -152.7351 -31.2761 89.4377 -78.9862 42.4728 163.1866 61.9066 -176.6343 -55.9206 33.0262 153.6071 -86.9638 -35.9375 84.6435 -155.9274 -179.8464 -59.2655 60.1637 -0.8169 -141.4941 139.1171 -1.5601 168.5515 -13.6891 95.5491 -86.6914 -43.2794 134.48 151.8069 -29.5026 -138.7682 39.9223 2.3236 -178.9859 177.5673 -2.4711 -0.1792 179.7824 -123.6867 -2.5677 118.2826 56.3488 177.4677 -61.6819 -14.1891 106.9061 -135.4801 165.7747 -73.1302 44.4837 130.6655 13.6126 -107.7714 11.1837 -105.8692 132.7468 -107.0028 135.9444 14.5603 -128.3239 53.6973 -9.2569 172.7643 110.0962 -67.8826 170.7391 -9.8627 -70.5657 108.8325 47.7381 -132.8637 3.0856 -176.4285 -179.0924 1.3935 177.9949 56.707 -61.4799 0.3655 -120.9223 120.8907 -176.1067 4.4975 3.4373 -175.9586 66.8389 -171.6222 -55.2507 -112.6203 8.9186 125.2901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 650 A 628 A 984 650 1797.0576837209 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 628 RedAO= T EigKep= 1.05D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.25D-07 NBFU= 627 Berny optimization. local minimum Step number 20 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00157 0.00234 0.00610 0.00668 0.00793 0.00828 0.01021 0.01059 0.01178 0.01292 0.01471 0.01643 0.01766 0.01869 0.01956 0.02231 0.02375 0.02773 0.02809 0.03004 0.03359 0.03544 0.03720 0.04329 0.04765 0.04816 0.05074 0.05508 0.05615 0.05671 0.05803 0.05941 0.06376 0.06822 0.06931 0.07005 0.07078 0.07208 0.07354 0.07417 0.07582 0.07663 0.07788 0.07985 0.08377 0.08854 0.09704 0.09943 0.10320 0.12450 0.15419 0.15891 0.15981 0.15986 0.15995 0.16000 0.16000 0.16000 0.16004 0.16005 0.16008 0.16015 0.16019 0.16033 0.16040 0.16117 0.16203 0.16386 0.16831 0.17149 0.18548 0.19898 0.21664 0.22428 0.22618 0.22885 0.24708 0.24989 0.25008 0.25245 0.25446 0.25675 0.25917 0.27185 0.27895 0.29177 0.30255 0.30869 0.31130 0.31437 0.31536 0.32236 0.32526 0.32834 0.32968 0.34323 0.34401 0.34408 0.34413 0.34438 0.34444 0.34502 0.34514 0.34547 0.34588 0.34594 0.34604 0.34658 0.34696 0.34721 0.34786 0.34824 0.34936 0.34996 0.35105 0.35278 0.35353 0.35372 0.35554 0.35744 0.36549 0.37269 0.37725 0.39325 0.41491 0.53677 0.56976 0.60259 0.98478 1.00475 1.04530 -4.64433818e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.57633 2.74146 2.29705 2.31251 2.83359 2.89190 2.86598 2.87179 2.95224 2.80633 2.05091 2.77696 2.04584 2.06861 2.05511 2.06931 2.06599 2.06912 2.06959 2.53551 2.05126 2.84617 2.84537 2.88610 2.86659 2.06209 2.07306 2.06481 2.07314 2.06116 2.07330 2.07177 2.86867 2.06620 2.06195 2.54900 2.80785 2.77887 2.85124 2.06023 2.06970 2.06826 2.76483 2.06830 2.06839 2.27467 2.01466 2.06569 2.11400 2.03916 2.10684 1.99596 1.96920 2.15548 2.00299 2.12840 1.93074 2.00242 2.16667 2.02561 2.06927 2.01084 1.98223 1.91721 1.97779 1.91052 1.88151 1.88054 1.89361 1.95342 1.93187 1.92088 1.88717 1.88421 1.88419 2.18642 2.03931 2.05740 2.14047 1.91947 2.22261 2.11549 2.16628 2.00130 1.92203 1.92780 1.89584 1.83772 1.96127 1.91905 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-0.00026 -0.00027 -0.00027 -0.00002 -0.00005 -0.00006 -0.00003 -0.00006 -0.00008 -0.00000 -0.00003 -0.00004 -0.00003 -0.00006 -0.00001 -0.00004 -0.00002 -0.00005 0.00005 0.00006 0.00007 0.00008 0.00009 0.00010 0.00005 0.00003 0.00009 0.00006 -0.00036 -0.00040 -0.00038 -0.00040 -0.00043 -0.00042 -0.00006 -0.00007 -0.00004 -0.00005 0.00015 0.00014 0.00016 0.00013 0.00012 0.00013 2.57630 2.74144 2.29707 2.31252 2.83361 2.89190 2.86598 2.87179 2.95220 2.80634 2.05091 2.77696 2.04584 2.06861 2.05510 2.06930 2.06599 2.06912 2.06959 2.53551 2.05125 2.84617 2.84539 2.88610 2.86660 2.06209 2.07306 2.06480 2.07314 2.06115 2.07330 2.07177 2.86866 2.06619 2.06195 2.54899 2.80786 2.77885 2.85124 2.06023 2.06969 2.06826 2.76483 2.06829 2.06839 2.27467 2.01466 2.06568 2.11399 2.03916 2.10683 1.99596 1.96922 2.15547 2.00300 2.12840 1.93076 2.00242 2.16668 2.02561 2.06930 2.01086 1.98219 1.91720 1.97778 1.91052 1.88151 1.88055 1.89362 1.95341 1.93187 1.92087 1.88717 1.88422 1.88419 2.18643 2.03930 2.05740 2.14045 1.91949 2.22261 2.11549 2.16630 2.00129 1.92204 1.92781 1.89584 1.83772 1.96127 1.91902 1.93460 1.95743 1.92960 1.89047 1.85884 1.88947 1.98010 1.92898 1.92101 1.88890 1.88399 1.85608 1.81887 1.93324 1.98804 1.89844 1.93561 1.88789 1.94005 2.10620 2.23656 1.92191 2.23345 2.12778 2.19041 2.20188 1.89087 1.95995 1.91984 1.92390 1.89939 1.89946 1.85830 1.96442 1.89858 1.92142 1.90324 1.90579 1.86780 3.12975 3.14561 3.13937 3.14142 -0.06330 3.04265 2.60223 -1.65846 0.44754 0.00543 -2.59631 2.52613 -0.07561 -0.11383 2.51103 -2.55464 0.07023 -2.73564 -0.63018 1.48600 -1.44631 0.65914 2.77533 1.00424 3.10970 -1.05730 0.56811 2.67464 -1.52715 -0.64811 1.45842 -2.74338 3.13885 -1.03781 1.04359 -0.02484 -2.45828 2.41156 -0.02188 3.00839 -0.14440 1.73733 -1.41546 -0.67289 2.45750 2.69191 -0.48743 -2.38866 0.71518 0.05579 -3.12355 3.11105 -0.04709 -0.01924 3.10581 -2.14377 -0.02838 2.08222 1.01289 3.12829 -1.04430 -0.07681 2.04837 -2.18978 3.04921 -1.10879 0.93624 2.23939 0.20061 -1.93216 0.16101 -1.87778 2.27264 -1.92774 2.31666 0.18389 -2.20888 0.95983 -0.13435 3.03436 1.98221 -1.13228 3.00804 -0.14107 -1.21234 1.92175 0.86177 -2.28733 0.04565 -3.08528 -3.12559 0.02666 -3.11299 1.05207 -0.99191 0.06076 -2.05737 2.18183 -3.08571 0.06345 0.04598 -3.08804 1.37216 -2.79984 -0.75835 -1.75764 0.35355 2.39504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001291 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.065910e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3633 1.4507 1.2155 1.2237 1.4995 1.5303 1.5166 1.5197 1.5623 1.485 1.0853 1.4695 1.0826 1.0947 1.0875 1.095 1.0933 1.0949 1.0952 1.3417 1.0855 1.5061 1.5057 1.5273 1.5169 1.0912 1.097 1.0926 1.0971 1.0907 1.0971 1.0963 1.518 1.0934 1.0911 1.3489 1.4859 1.4705 1.5088 1.0902 1.0952 1.0945 1.4631 1.0945 1.0945 1.2037 1.0661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 118.3551 121.1232 116.8353 120.7131 114.3603 112.8269 123.5 114.763 121.9486 110.623 114.7301 124.141 116.0589 118.5604 115.2126 113.5736 109.848 113.3188 109.4647 107.8026 107.7471 108.4957 111.923 110.6882 110.0582 108.1267 107.9574 107.9561 125.2729 116.8436 117.8805 122.6401 109.9774 127.3462 121.2088 124.1189 114.6662 110.1243 110.4551 108.6234 105.2933 112.3726 109.9532 110.8442 112.153 110.5583 108.3152 106.5037 108.2582 113.4517 110.5234 110.066 108.226 107.9439 106.3454 104.2139 110.7661 113.9074 108.7712 110.9036 108.1675 111.1573 120.6767 128.1444 110.1169 127.966 121.9143 125.5015 126.1589 108.3381 112.297 109.9975 110.2326 108.8258 108.8309 106.4733 112.5541 108.781 110.0887 109.0471 109.1938 107.0164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 20 21 20 21 22 21 22 46 22 2 13 2 -1 -1 -2 179.3219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2295 179.8708 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 -3.616 174.3421 149.0857 -95.0342 25.6322 0.3119 -148.7584 144.7352 -4.3351 -6.5254 143.8722 -146.3724 4.0251 -156.7285 -36.0941 85.1536 -82.8541 37.7804 159.028 57.5524 178.1869 -60.5655 32.5582 153.2534 -87.4915 -37.1274 83.5678 -157.1771 179.8494 -59.4554 59.7997 -1.4225 -140.8484 138.1719 -1.2541 172.3615 -8.2813 99.5347 -81.1081 -38.5591 140.7981 154.2412 -27.9217 -136.8562 40.9808 3.1992 -178.9638 178.2493 -2.6979 -1.1018 177.951 -122.8218 -1.619 119.3098 58.0411 179.2439 -59.8273 -4.3867 117.3779 -125.4503 174.7218 -63.5135 53.6582 128.3087 11.4968 -110.7011 9.2269 -107.585 130.2171 -110.4515 132.7366 10.5387 -126.5578 54.9973 -7.6969 173.8582 113.5733 -64.8716 172.3448 -8.0861 -69.466 110.1031 49.3711 -131.0599 2.6126 -176.7754 -179.088 1.524 -178.3403 60.3021 -56.8104 3.5039 -117.8538 125.0338 -176.7949 3.6396 2.6367 -176.9288 78.6104 -160.4271 -43.459 -100.7126 20.2499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0491870000 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2772,-.5349,1.1788;-1.2545,1.3551,.4826;3.9246,-1.0549,3.0462;-3.8708,-.3017,.3383;-3.1928,-.5222,-.9688;-2.4174,-.7361,.3412;-4.2853,1.0775,.7879;-4.8393,-1.3705,.7905;-2.8567,.5739,-1.9075;-1.2993,.1621,.6629;-2.063,.4372,-2.9735;.9338,.1442,1.5106;-1.8105,1.5785,-3.9098;-1.3653,-.8421,-3.3247;1.5842,-.4999,2.7264;1.9523,.0014,.4048;3.1281,-.4385,.8772;3.0212,-.7101,2.3153;1.6243,.3705,-.9924;4.4046,-.637,.1142;4.9753,.6187,-.3585;5.4345,1.6574,-.7517;-3.426,-1.4681,-1.4488;-2.2414,-1.7717,.6076;-4.3054,1.1314,1.8782;-3.644,1.8783,.4328;-5.2971,1.2842,.4333;-4.5333,-2.3658,.465;-4.9243,-1.3878,1.8789;-5.8344,-1.1811,.3827;-3.3161,1.5414,-1.7329;.7327,1.2038,1.6854;1.1354,-1.4725,2.9447;1.5133,.1043,3.6309;-2.0763,1.3138,-4.9369;-2.3739,2.4706,-3.636;-.7492,1.842,-3.9257;-1.3638,-1.5694,-2.514;-1.8341,-1.3153,-4.1929;-.3262,-.6531,-3.605;2.4705,.2442,-1.6647;1.2926,1.4094,-1.0504;.8035,-.2437,-1.3713;5.1348,-1.1445,.7493;4.2354,-1.2976,-.7406;5.8422,2.5781,-1.1038; 0.000000 2.238695 0.000000 4.627394 6.261277 0.000000 3.697862 3.100058 8.286562 0.000000 3.621138 3.063887 8.189035 1.488878 0.000000 2.307093 2.396931 6.902185 1.516830 1.537128 0.000000 4.337866 3.058731 8.777766 1.508710 2.615090 2.641495 0.000000 4.654184 4.513771 9.055001 1.511577 2.554526 2.543563 2.509915 0.000000 4.172369 2.981551 8.554441 2.615109 1.481814 2.639251 3.091889 3.871787 0.000000 1.340401 1.207354 5.869480 2.632987 2.591442 1.469821 3.125630 3.859591 3.033452 0.000000 4.623357 3.666122 8.620545 3.844744 2.493148 3.533986 4.415534 5.014297 1.336052 3.725827 0.000000 1.427481 2.704059 3.569417 4.965549 4.860007 3.656930 5.350923 6.011758 5.122104 2.388689 5.401219 0.000000 5.719374 4.433037 9.392124 5.081952 3.869541 4.878139 5.333300 6.321620 2.472410 4.814203 1.497680 6.242494 0.000000 4.643272 4.397174 8.283494 4.470687 2.998734 3.815337 5.396753 5.411344 2.497590 4.112583 1.498886 5.444093 2.529805 0.000000 2.420978 4.066232 2.426417 5.958099 6.039385 4.664589 6.379443 6.765145 6.507531 3.607120 6.831431 1.521857 7.738376 6.740320 0.000000 2.420245 3.481710 3.461653 5.831310 5.350922 4.431991 6.341328 6.939489 5.366650 3.265819 5.265426 1.510145 5.938107 5.062264 2.403464 0.000000 3.420020 4.751871 2.391442 7.020894 6.585422 5.579324 7.567351 8.022169 6.678143 4.473128 6.522399 2.357038 7.167517 6.165147 2.409705 1.341360 0.000000 3.493183 5.089844 1.212047 7.181574 7.030968 5.785962 7.675564 8.034246 7.350627 4.707328 7.425443 2.394767 8.205843 7.146252 1.509340 2.302021 1.467471 0.000000 3.024833 3.381185 4.861422 5.693685 4.899134 4.397551 6.212282 6.927303 4.578012 3.366123 4.186298 2.606278 4.665648 3.980914 3.819449 1.481819 2.532051 3.749706 0.000000 4.802452 6.010834 3.000316 8.285179 7.675021 6.826543 8.883018 9.297572 7.634163 5.785727 7.246868 3.821860 7.728419 6.720078 3.846649 2.550655 1.500351 2.600795 3.157502 0.000000 5.593141 6.329354 3.936608 8.921073 8.269926 7.548362 9.342580 10.079850 7.983874 6.373607 7.510575 4.477979 7.718837 7.150911 4.718768 3.178394 2.461053 3.568393 3.419479 1.458054 0.000000 6.415406 6.808723 4.905209 9.571563 8.901027 8.281112 9.858105 10.821193 8.441247 7.041456 7.914407 5.259709 7.903810 7.687990 5.619242 4.025643 3.516534 4.564667 4.028897 2.659880 1.201861 0.000000 4.205972 4.051660 8.625941 2.179931 1.086068 2.181070 3.495921 2.649775 2.168993 3.411664 2.795114 5.510459 4.236536 2.856124 6.593322 5.875478 7.030395 7.504015 5.393918 8.028202 8.725007 9.421467 0.000000 2.390461 3.281238 6.669373 2.210898 2.225100 1.083753 3.511113 2.634993 3.493757 2.151816 4.211297 3.816826 5.640589 4.134553 4.554405 4.557691 5.539134 5.633762 4.700307 6.760244 7.663477 8.516296 2.392492 0.000000 4.414960 3.362376 8.595189 2.148031 3.475298 3.068297 1.091773 2.779913 4.091571 3.384245 5.389727 5.344088 6.318616 6.293575 6.169993 6.527400 7.663154 7.567200 6.631768 9.061106 9.560204 10.102466 4.312757 3.781905 0.000000 4.208963 2.446602 8.527467 2.193867 2.816155 2.889307 1.085719 3.480213 2.792528 2.914780 4.022340 5.012529 4.723279 5.168362 6.184766 5.902743 7.171256 7.393918 5.662106 8.438533 8.746747 9.158162 3.845353 3.914185 1.756289 0.000000 5.391091 4.043466 9.866001 2.135129 3.107641 3.518887 1.091877 2.717544 3.455351 4.158593 4.773193 6.425280 5.577220 5.839791 7.469534 7.362070 8.610965 8.758666 7.125505 9.895251 10.324347 10.803305 3.823473 4.325085 1.759079 1.756591 0.000000 4.687869 4.959389 8.939626 2.171497 2.692871 2.673618 3.467251 1.090891 4.133033 4.109501 5.077659 6.105929 6.489239 5.169156 6.783778 6.904381 7.910848 7.952123 6.894026 9.110341 9.999974 10.817804 2.386364 2.371910 3.778811 4.336424 3.729220 0.000000 4.776265 4.789599 8.931720 2.159396 3.443357 3.012257 2.770609 1.091884 4.739239 4.125683 5.921446 6.066279 7.211365 6.327867 6.623245 7.168711 8.169784 7.986304 7.363409 9.523976 10.345722 11.113004 3.650348 2.993554 2.594151 3.794511 3.060834 1.763045 0.000000 5.650973 5.236134 10.116708 2.152005 3.039533 3.446059 2.768560 1.091995 4.146288 4.738075 5.301541 6.988333 6.498645 5.816588 7.809796 7.875997 9.006785 9.076302 7.741460 10.256963 10.983550 11.676165 3.039275 3.648124 3.149901 3.763021 2.523699 1.761568 1.763446 0.000000 4.692957 3.032006 9.055856 2.827462 2.204032 3.208776 2.740225 4.143274 1.085177 3.421913 2.080620 5.525772 2.647136 3.467134 6.932922 5.890456 7.229162 7.849835 5.130996 8.232080 8.455097 8.806277 3.024923 4.196375 3.766470 2.216061 2.946625 4.645270 4.920519 4.269560 0.000000 2.073565 2.327868 4.140232 5.027276 5.043160 3.936227 5.099246 6.202878 5.117611 2.502027 5.487157 1.092650 6.157472 5.804173 2.170571 2.138491 3.014666 3.049150 2.942716 4.397718 4.745425 5.315268 5.853006 4.342974 5.042377 4.602185 6.158984 6.477878 6.225438 7.107190 5.309605 0.000000 2.448086 4.446255 2.822048 5.764190 5.911991 4.465841 6.366981 6.352033 6.608270 3.715757 6.992977 2.170472 8.060478 6.779125 1.093148 3.048122 3.051958 2.129213 4.374512 4.404255 5.479847 6.476280 6.333230 4.117662 6.125414 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3.491436 2.827546 2.848301 4.070843 4.979409 4.764817 5.237699 6.185643 5.825510 7.113226 7.375831 5.524697 8.375239 8.828059 9.344665 3.863260 3.871723 1.763211 0.000000 5.424050 4.024464 9.963513 2.146160 3.089821 3.525031 1.095030 2.777165 3.405195 4.152130 4.715460 6.469626 5.496042 5.817460 7.578909 7.326999 8.602682 8.824907 6.988973 9.860078 10.425697 11.003796 3.826627 4.352867 1.768653 1.771255 0.000000 4.731415 4.993454 9.013625 2.178376 2.704848 2.695638 3.485602 1.093275 4.146743 4.135704 5.098658 6.175677 6.515746 5.216020 6.901501 6.914799 7.924447 8.015575 6.844132 9.098359 10.122140 11.030309 2.394675 2.410689 3.768555 4.341501 3.778188 0.000000 4.821407 4.814826 9.068272 2.164259 3.458509 3.018746 2.787872 1.094933 4.757937 4.142892 5.952990 6.155086 7.239087 6.395221 6.773682 7.206996 8.228310 8.100298 7.329526 9.565765 10.491960 11.329235 3.664214 3.011028 2.567757 3.786795 3.141047 1.771719 0.000000 5.698373 5.265647 10.212751 2.156506 3.056849 3.468272 2.781039 1.095181 4.163641 4.761224 5.311909 7.060506 6.511462 5.843193 7.936644 7.881218 9.023815 9.153403 7.670056 10.246876 11.116016 11.908579 3.068586 3.684572 3.105653 3.793338 2.579396 1.770020 1.771346 0.000000 4.649179 2.970389 8.977075 2.821432 2.199869 3.185731 2.723117 4.162540 1.085480 3.365322 2.083425 5.453238 2.650298 3.481684 6.887234 5.744586 7.088001 7.756367 4.917159 8.069509 8.485337 8.981769 3.048041 4.178347 3.765047 2.226357 2.882775 4.661713 4.927767 4.303544 0.000000 2.075189 2.317433 4.206876 5.063991 5.043178 3.938464 5.141010 6.257453 5.100689 2.501585 5.514304 1.091212 6.154079 5.901067 2.189051 2.149786 3.051668 3.095520 2.929260 4.447132 4.839995 5.432374 5.833897 4.337230 5.176544 4.551359 6.179928 6.524567 6.290520 7.156757 5.217320 0.000000 2.449284 4.464639 2.828386 5.857986 5.962070 4.514362 6.463617 6.476595 6.632811 3.746150 7.051791 2.170744 8.090566 6.908624 1.093384 3.073998 3.074750 2.137317 4.403963 4.435525 5.465457 6.433261 6.361416 4.163282 6.296341 6.340097 7.542945 6.371622 6.294276 7.555924 7.088405 2.982243 0.000000 3.147227 4.432047 2.750076 6.489043 6.709309 5.295511 6.709910 7.315529 7.132055 4.165986 7.595798 2.207666 8.405044 7.723348 1.091137 3.261246 3.236267 2.162635 4.634324 4.611344 5.212847 5.928281 7.331569 5.265349 6.443167 6.378007 7.801592 7.444741 7.066316 8.338616 7.356386 2.391936 1.769190 0.000000 6.719458 5.540586 10.244226 5.812081 4.531790 5.735936 6.122818 6.913280 3.218746 5.836351 2.155851 7.247809 1.097016 2.795208 8.725127 6.783019 7.940594 9.073411 5.415564 8.347897 8.584491 8.946984 4.693848 6.419946 7.182954 5.646810 6.143142 7.003070 7.878029 6.961990 3.442825 7.211033 9.017307 9.424465 0.000000 6.050132 4.397734 9.744474 5.076117 4.101328 5.125091 4.998975 6.376127 2.617067 4.991428 2.168732 6.491360 1.092648 3.485741 8.015529 6.282535 7.546181 8.540714 5.044855 8.173368 8.305708 8.591106 4.656189 6.020146 6.002938 4.321387 5.051713 6.719635 7.208329 6.455067 2.316875 6.218591 8.409587 8.550589 1.775012 0.000000 5.719232 4.552909 8.820892 5.745274 4.527398 5.319011 5.985800 7.060064 3.196347 4.992585 2.152303 5.956649 1.097059 2.804227 7.438093 5.356652 6.482070 7.668722 3.937163 6.855794 6.956662 7.253978 4.930546 6.037202 6.935785 5.302374 6.280481 7.191023 7.891729 7.344758 3.398790 5.858680 7.881950 8.104314 1.758054 1.774409 0.000000 4.274655 4.441401 7.882179 4.072545 2.643349 3.340041 5.223045 4.822147 2.695842 3.878506 2.182660 5.217325 3.492624 1.090717 6.383154 4.895557 5.909047 6.783516 4.041301 6.518305 7.371784 8.197555 2.243160 3.429383 6.067522 5.176696 5.669718 4.420185 5.715799 5.311095 3.771164 5.708188 6.284349 7.291920 3.822934 4.333021 3.785431 0.000000 5.854295 5.574131 9.294081 5.242753 3.750721 4.835772 6.175405 6.011625 3.213179 5.300730 2.151559 6.642155 2.831886 1.097143 7.913244 6.126288 7.134533 8.193224 4.967950 7.516738 8.166223 8.841342 3.363002 5.096683 7.159836 6.028353 6.385658 5.694242 7.014479 6.241723 4.110236 6.997123 7.931240 8.803524 2.649104 3.821070 3.214443 1.772553 0.000000 4.785742 4.675872 7.764330 5.289558 3.854914 4.462829 6.143495 6.312319 3.249856 4.464663 2.145194 5.288263 2.750540 1.096336 6.560212 4.546894 5.508299 6.673450 3.305850 5.824230 6.416152 7.088806 3.799372 4.746968 7.025544 5.793454 6.612107 6.061426 7.169137 6.787777 4.118647 5.667901 6.722589 7.466767 3.071723 3.766856 2.570075 1.768737 1.755761 0.000000 4.023931 4.391261 5.133669 6.555542 5.581298 5.275456 7.127904 7.772440 5.130293 4.381561 4.530394 3.535213 4.813043 4.182948 4.560854 2.150713 2.733845 4.150406 1.090228 2.816883 3.159765 3.850828 5.935848 5.514393 7.687305 6.517148 7.936409 7.658563 8.284645 8.541987 5.676847 3.907054 5.120928 5.393302 5.547266 5.441770 4.045556 4.364251 5.046891 3.294399 0.000000 3.408976 2.978541 5.465383 5.620188 4.865228 4.526046 5.868910 7.003091 4.264485 3.380332 3.985786 2.893198 4.180600 4.248548 4.250623 2.126109 3.234178 4.334919 1.095236 3.904469 4.010431 4.459129 5.513606 5.063079 6.391962 5.105386 6.680707 7.134048 7.451443 7.724225 4.525470 2.791143 4.955063 4.852719 5.142609 4.485403 3.529758 4.506627 5.240165 3.666065 1.777291 0.000000 2.739714 3.041027 5.503675 4.802702 3.826030 3.537020 5.486285 6.003389 3.551652 2.823516 3.202668 2.872356 3.930635 2.984921 4.177127 2.128480 3.272176 4.344419 1.094474 3.989772 4.641860 5.412851 4.215690 3.838369 6.087673 4.996645 6.291418 5.908928 6.553697 6.766832 4.204281 3.296775 4.516889 5.044397 4.766972 4.531408 3.530656 2.965779 4.024964 2.474264 1.776728 1.754208 0.000000 5.416224 6.859207 2.629957 8.977387 8.360506 7.472054 9.656385 9.899855 8.414349 6.526228 8.078379 4.461041 8.614522 7.503809 4.122815 3.394500 2.130203 2.677108 4.204067 1.094495 2.093733 3.199527 8.608740 7.271886 9.871313 9.205557 10.652108 9.631774 10.095739 10.884844 9.004891 5.148612 4.552797 4.818858 9.347799 9.214082 7.901707 7.266532 8.341889 6.700742 3.859089 4.955707 4.911267 0.000000 4.963664 6.129642 3.906746 8.151230 7.302110 6.689294 8.886464 9.156122 7.182471 5.840423 6.653465 4.240270 7.104423 5.992772 4.495139 2.823034 2.146861 3.403715 3.018889 1.094545 2.095621 3.199413 7.496791 6.589778 9.282502 8.401874 9.796504 8.870204 9.528896 10.056046 7.831218 4.919025 4.928706 5.369312 7.753689 7.795913 6.359315 5.888354 6.765050 5.100773 2.381675 3.868942 3.643317 1.759861 0.000000 7.424839 7.663770 5.558522 10.538956 9.866075 9.287207 10.721948 11.839793 9.311314 8.008324 8.821209 6.161965 8.655545 8.733939 6.415155 5.066067 4.523681 5.364556 5.147580 3.732843 2.269809 1.066110 10.408233 9.565377 11.034615 9.905285 11.599270 11.880793 12.124512 12.667304 9.530786 6.110741 7.349180 6.680330 9.389786 8.975931 7.670773 9.003056 9.529839 7.795111 4.643683 5.069589 6.214248 4.222832 4.223452 0.000000 C19H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0709,-1.4056,-.1908;-1.0723,-.4729,1.5259;4.6375,-2.1521,-.5512;-3.6621,-1.2893,-.0234;-3.253,.0321,-.6022;-2.2139,-1.1293,-.4915;-3.9883,-1.4321,1.4508;-4.5097,-2.1915,-.9049;-3.1301,1.2756,.2002;-1.0682,-.963,.4135;-2.6307,2.4387,-.2449;1.3347,-1.2112,.4944;-2.5846,3.6574,.6389;-2.0611,2.6407,-1.624;2.3034,-2.3373,.1398;2.0074,.0611,.0151;3.269,-.1806,-.3966;3.5643,-1.6182,-.3048;1.2933,1.363,.0695;4.2944,.815,-.88;4.9356,1.5384,.2183;5.4522,2.1296,1.1307;-3.5458,.1858,-1.6359;-1.9604,-1.6119,-1.4268;-3.8571,-2.4736,1.7613;-3.3648,-.813,2.0916;-5.036,-1.1627,1.6205;-4.2644,-2.0749,-1.9639;-4.3646,-3.2428,-.6353;-5.5709,-1.9533,-.7758;-3.4843,1.2344,1.2254;1.1436,-1.1501,1.5671;1.9215,-2.9279,-.6974;2.5139,-3.0166,.9673;-3.1239,4.4943,.1782;-3.0195,3.469,1.6234;-1.5495,3.9929,.7789;-2.0204,1.725,-2.2152;-2.6502,3.3815,-2.1787;-1.0439,3.0439,-1.5555;1.8915,2.18,-.3346;1.0248,1.5999,1.1045;.354,1.3031,-.489;5.0604,.2823,-1.4521;3.8283,1.5342,-1.5609;5.9136,2.6514,1.9378; 0.4399082 0.1543455 0.1260493 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= 648 648 648 648 648 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 628 RedAO= T EigKep= 1.08D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.38D-07 NBFU= 627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 648 648 648 648 648 MxSgAt= 46 MxSgA2= 46. 1 -2.08352421e+00 9.06797498e-01 -8.40054795e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001928559 -0.012697505 0.003727185 0.000153503 0.015116626 -0.002436948 0.013300517 -0.005140632 0.011461401 -0.005664471 0.001256448 0.002206291 -0.002834027 -0.000646929 -0.008876330 0.007008810 -0.004819431 0.005432805 -0.000824617 0.004500431 0.000889539 -0.002252889 -0.003461426 0.001139636 -0.002975079 0.001334631 0.000207692 -0.010505832 -0.004923245 -0.002149087 0.000624732 0.000297764 -0.001139516 0.007409583 0.005102665 0.003003236 0.000152470 0.002891199 -0.001907224 0.002330592 -0.003227826 0.000137605 -0.003006754 0.000094248 0.005479143 -0.002903815 0.002571959 -0.004424963 0.002241522 -0.002079253 0.002060574 -0.008003330 0.002961003 -0.008994872 -0.000066726 -0.000348412 -0.003591643 0.003288045 -0.001414679 -0.001384358 0.001143650 -0.000596223 -0.000361400 0.001578555 0.003668245 -0.001479011 0.000274808 -0.000009170 -0.000018307 0.001244773 0.000952202 0.000470821 0.000159353 -0.000395857 0.002122047 0.002519331 -0.000168822 -0.000537788 -0.002244679 -0.000025241 -0.000844818 0.000765930 -0.001442515 -0.000658684 0.000076611 0.000396156 0.002278732 -0.001855268 0.000852430 -0.000979457 0.000240908 0.000305759 0.000884084 -0.002004290 -0.000546232 -0.001213334 -0.000315847 -0.000562835 -0.000966198 0.000809474 0.000466836 0.000887887 -0.000639240 -0.001128114 -0.002232482 -0.001131949 0.001405371 0.000791647 0.002398620 0.000129318 0.000192609 -0.000211878 -0.000743870 0.001182518 -0.001194316 -0.000381608 -0.002079772 0.001795743 0.000853605 -0.000413957 0.001556846 -0.000348909 -0.000265778 -0.001170255 0.001642006 0.000718428 -0.002187886 -0.000479120 0.000798835 0.000069781 -0.000230164 0.001877591 -0.000880930 -0.000555408 -0.001350497 -0.000198639 -0.000425476 0.000356116 0.015116626 0.003473709 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -964.390428785977 -964.390431087945 -0.000002301968 -964.390431101773 -0.000000013828 -964.390431104572 -0.000000002799 -964.390431107107 -0.000000002535 -964.390431107114 -0.000000000007 -964.390431107119 -0.000000000005 -964.390431107210 -0.000000000091 -964.390431107 8 9.601108292006e+02 -5.819603182851e+03 2.107591030878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT64530.300S Fri Sep 6 01:43:39 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.171464 -0.291709 -0.416382 0.137330 0.218346 -0.072330 -0.684766 -0.281712 -0.386533 -0.377982 0.562338 -0.510239 -0.575338 -0.856587 -0.590379 0.808350 0.426799 0.110698 -0.952610 -0.387217 0.783733 -1.108614 0.187435 0.188273 0.158773 0.156550 0.156771 0.149583 0.156495 0.159950 0.138383 0.236228 0.229847 0.217585 0.156029 0.149893 0.153871 0.151522 0.171534 0.160127 0.182228 0.204843 0.199661 0.199045 0.212274 0.196441 -0.00000 -19.17312 -19.12034 -19.11647 -10.30951 -10.26703 -10.24430 -10.21162 -10.20294 -10.19767 -10.19325 -10.18827 -10.18805 -10.18282 -10.17963 -10.17668 -10.17082 -10.16615 -10.15979 -10.15836 -10.15776 -10.15628 -10.15430 -1.11146 -1.05047 -1.02768 -0.88403 -0.87506 -0.80774 -0.80522 -0.76401 -0.74718 -0.73462 -0.71303 -0.69315 -0.68817 -0.68487 -0.67464 -0.63351 -0.58105 -0.56861 -0.55304 -0.54246 -0.52876 -0.52352 -0.50214 -0.49016 -0.47992 -0.47453 -0.47103 -0.46780 -0.45624 -0.44742 -0.44231 -0.43525 -0.42935 -0.42294 -0.41929 -0.41795 -0.40957 -0.40495 -0.39910 -0.39510 -0.38688 -0.38210 -0.37986 -0.37642 -0.37337 -0.36858 -0.36220 -0.35868 -0.35161 -0.32893 -0.31572 -0.30619 -0.29143 -0.28932 -0.28434 -0.28294 -0.27025 -0.26402 -0.23072 -0.06290 -0.01987 -0.00039 0.00975 0.01391 0.01722 0.01869 0.02117 0.02663 0.02751 0.03259 0.03766 0.03910 0.04087 0.04381 0.04671 0.05248 0.05458 0.05768 0.05983 0.06300 0.06451 0.06965 0.07171 0.07220 0.07833 0.08109 0.08463 0.08762 0.08995 0.09368 0.09737 0.09887 0.10526 0.11079 0.11275 0.11429 0.11964 0.12124 0.12333 0.12919 0.13145 0.13418 0.13680 0.13775 0.14343 0.14581 0.14734 0.15199 0.15444 0.15792 0.15843 0.16325 0.16540 0.16772 0.16954 0.17490 0.17991 0.18192 0.18320 0.18401 0.18519 0.19170 0.19529 0.19756 0.20086 0.20162 0.20375 0.20485 0.20807 0.20937 0.21034 0.21558 0.21712 0.21833 0.22372 0.22676 0.22891 0.22963 0.23140 0.23673 0.23848 0.24022 0.24537 0.24912 0.25074 0.25117 0.25363 0.25566 0.25766 0.26155 0.26368 0.26779 0.27270 0.27524 0.27813 0.27904 0.27979 0.28591 0.29448 0.29556 0.29943 0.30275 0.30625 0.30705 0.30852 0.30988 0.31338 0.31712 0.31940 0.32497 0.32624 0.32953 0.33460 0.33564 0.34207 0.34930 0.35272 0.35651 0.36427 0.36550 0.37017 0.37406 0.38048 0.38919 0.39089 0.39658 0.40224 0.41021 0.41595 0.42114 0.42830 0.43890 0.44324 0.44711 0.44829 0.45732 0.45931 0.46759 0.47129 0.47797 0.47950 0.48613 0.49660 0.51307 0.52080 0.52486 0.52863 0.54017 0.54610 0.54827 0.55051 0.56687 0.56884 0.57528 0.57969 0.58131 0.58974 0.59976 0.60014 0.60294 0.60879 0.61459 0.62297 0.62658 0.63133 0.63754 0.64139 0.64510 0.64995 0.65288 0.65908 0.66120 0.66981 0.67372 0.67555 0.68121 0.68432 0.68757 0.69151 0.69243 0.69551 0.69810 0.70215 0.70697 0.71089 0.71223 0.71713 0.72572 0.72727 0.73030 0.73435 0.73723 0.73943 0.74285 0.75182 0.75680 0.75763 0.75933 0.76718 0.77558 0.77742 0.78298 0.78992 0.79388 0.79643 0.80049 0.80972 0.82090 0.83257 0.83605 0.85146 0.86156 0.86684 0.86845 0.88441 0.89395 0.90088 0.91494 0.91647 0.93407 0.93906 0.94485 0.96336 0.96790 0.98067 0.99121 0.99801 1.00907 1.02375 1.03684 1.04371 1.05939 1.06361 1.06799 1.07692 1.08412 1.08915 1.10053 1.11082 1.12623 1.14627 1.15913 1.16217 1.17468 1.18215 1.19832 1.20208 1.21418 1.22086 1.23040 1.24038 1.24315 1.26139 1.26606 1.26889 1.28141 1.28769 1.29782 1.31321 1.31542 1.32575 1.34075 1.36674 1.37431 1.38326 1.39315 1.40187 1.40648 1.41624 1.42099 1.43547 1.43709 1.44921 1.45602 1.46023 1.47139 1.47528 1.48727 1.48870 1.49702 1.50770 1.51620 1.51702 1.52801 1.54411 1.54654 1.54724 1.55201 1.55813 1.57124 1.58923 1.59103 1.59427 1.59933 1.60314 1.60788 1.61499 1.61545 1.62154 1.62384 1.63782 1.64422 1.65075 1.65681 1.66181 1.66973 1.67674 1.68354 1.68553 1.69398 1.69912 1.70545 1.70896 1.71223 1.72295 1.73106 1.74198 1.74588 1.74861 1.75481 1.75694 1.76242 1.76994 1.78554 1.79591 1.79933 1.80250 1.81075 1.83690 1.83973 1.84721 1.85796 1.86165 1.88075 1.88249 1.88907 1.89933 1.90618 1.91493 1.92546 1.93707 1.93877 1.95181 1.97697 1.98477 1.99031 2.00072 2.01162 2.01317 2.02041 2.03320 2.03935 2.04869 2.06281 2.07342 2.08343 2.09996 2.10604 2.10716 2.11154 2.12772 2.14438 2.15483 2.16488 2.17504 2.18807 2.19892 2.20344 2.21167 2.22326 2.23041 2.23676 2.25470 2.28424 2.30730 2.32378 2.33339 2.34124 2.36035 2.36524 2.38731 2.40703 2.42495 2.45461 2.46067 2.46619 2.47418 2.48339 2.48751 2.49018 2.49918 2.50486 2.51362 2.52166 2.53274 2.53485 2.54889 2.55345 2.55752 2.56150 2.56979 2.57325 2.58066 2.58399 2.60907 2.61822 2.62785 2.63243 2.63449 2.64822 2.65578 2.66142 2.66423 2.66681 2.66996 2.68543 2.69083 2.70087 2.71033 2.72371 2.72876 2.73969 2.75126 2.75513 2.77079 2.77584 2.79743 2.80690 2.81172 2.82769 2.83601 2.84557 2.85689 2.86238 2.87750 2.88209 2.88632 2.88964 2.89298 2.90674 2.92017 2.92269 2.93495 2.93756 2.95798 2.97238 2.98199 2.99228 3.00434 3.00961 3.01592 3.02538 3.03314 3.06036 3.07453 3.08241 3.09491 3.11235 3.12812 3.14238 3.14361 3.17435 3.18648 3.20251 3.20580 3.22686 3.23805 3.25509 3.26343 3.29465 3.32074 3.33005 3.35068 3.37568 3.38335 3.39739 3.45916 3.49692 3.52225 3.54721 3.60120 3.61780 3.61973 3.67122 3.68891 3.72836 3.75898 3.77027 3.80072 3.81610 3.82384 3.82520 3.83935 3.84437 3.84938 3.85864 3.86344 3.86504 3.89611 3.96665 4.04612 4.09025 4.14345 4.14843 4.16217 4.22637 4.26607 4.27583 4.30954 4.36061 4.40473 4.52949 4.57213 4.62639 5.07113 5.11564 5.15214 5.21315 5.31343 5.40101 5.66601 5.73389 5.91616 23.55501 23.64807 23.72206 23.82357 23.83102 23.85983 23.87229 23.88729 23.90519 23.94856 23.95303 23.96430 23.99761 24.00326 24.00451 24.01662 24.20517 24.27066 25.12773 49.93292 50.02130 50.04150 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.137522 -0.285677 -0.418847 0.153120 0.261646 -0.074041 -0.666310 -0.270770 -0.434472 -0.401528 0.570508 -0.464231 -0.579331 -0.850505 -0.621482 0.874119 0.439168 0.072591 -0.970238 -0.265479 0.692860 -1.177542 0.184925 0.190319 0.157375 0.155416 0.158450 0.150711 0.158184 0.161349 0.142985 0.236089 0.230078 0.219941 0.157504 0.151445 0.153063 0.149842 0.165267 0.162619 0.182810 0.208247 0.203482 0.200036 0.200398 0.198383 -0.00000 -2.23398694e+00 9.99328110e-01 -7.29920608e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6782 2.5400 -1.8553 6.4912 -158.4525 -130.2119 -130.7329 17.4698 8.8209 -2.4432 -18.6534 9.5872 9.0662 17.4698 8.8209 -2.4432 -217.2885 4.7394 -6.1566 -40.5603 69.3985 23.7343 15.4865 4.3218 12.8802 -3.9471 -9487.1647 -2768.9256 -749.6721 540.1612 180.1160 35.5101 -16.7347 32.1647 20.7009 -2022.8813 -1413.4535 -556.8286 30.8653 85.5193 32.2205 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -964.3904311 3.75E-9 6.196E-6 -7.82043,5.8707803,1.9496497,8.9833884,-14.6772061,3.6684247 C01 [X(C19H24O3)] -1.91284 -0.4580374 -1.6289209 -0.000016725 0.000017122 -0.000012821 0.000001558 0.000012808 -0.000000827 0.000008219 -0.000003737 0.000005042 -0.000006947 0.000009791 0.000002805 0.000003586 -0.000012492 0.000012784 -0.000014716 0.000010441 -0.000015318 0.000001556 0.000008991 -0.000001921 0.000001584 -0.000001301 0.000003260 0.000000897 0.000006240 -0.000002335 0.000018595 -0.000028048 0.000012332 -0.000007869 -0.000001470 0.000003861 0.000004164 0.000003328 0.000008188 0.000001869 0.000001673 -0.000006708 0.000005242 -0.000009011 -0.000001047 0.000002323 -0.000005643 0.000003437 0.000003385 -0.000002267 -0.000003594 -0.000004822 -0.000000806 0.000010281 -0.000009743 0.000004459 -0.000015731 -0.000000815 -0.000000187 -0.000004808 0.000005549 -0.000008299 -0.000002503 0.000001577 -0.000001317 -0.000001865 -0.000000388 -0.000007477 -0.000003356 -0.000002519 0.000003458 0.000001416 0.000004041 0.000003329 0.000006339 0.000001481 0.000005014 -0.000000173 0.000002826 0.000001566 0.000001786 0.000003757 0.000003082 0.000001577 -0.000001918 0.000007152 0.000003815 0.000000039 0.000006133 0.000001965 0.000000298 0.000005935 0.000004809 0.000003206 -0.000000754 0.000000305 0.000001384 0.000000350 -0.000004976 0.000000902 0.000005115 -0.000000182 0.000003844 0.000004888 -0.000003082 0.000000412 -0.000003853 0.000001609 0.000001051 -0.000004012 -0.000001524 -0.000001393 -0.000004001 -0.000000538 -0.000001776 0.000000728 0.000000824 -0.000003407 -0.000002067 0.000003944 -0.000004457 -0.000002842 0.000000278 -0.000001412 -0.000002136 0.000000685 -0.000000387 -0.000003486 -0.000001319 -0.000001388 -0.000003617 -0.000000416 -0.000003100 -0.000002572 -0.000001415 -0.000000880 -0.000003473 0.000000454 0.000001317 -0.000006735 -0.000005339 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2842,-.5136,1.2692;-1.2847,1.3817,.5406;4.0157,-1.0528,2.9309;-3.9017,-.3177,.3463;-3.1784,-.5534,-.9458;-2.4306,-.7338,.4139;-4.3322,1.0762,.7608;-4.8785,-1.3933,.7918;-2.827,.5307,-1.898;-1.3282,.1828,.7365;-2.0582,.3855,-2.988;.9515,.1968,1.5395;-1.7917,1.5425,-3.9148;-1.3828,-.9019,-3.3798;1.6643,-.4258,2.7381;1.9151,.0451,.3778;3.1124,-.4151,.7953;3.0758,-.681,2.2411;1.5058,.4198,-1.0006;4.3582,-.6394,-.0257;5.0823,.6025,-.2975;5.6662,1.6318,-.5179;-3.3723,-1.5168,-1.4062;-2.2393,-1.7596,.7024;-4.4527,1.1202,1.8479;-3.6232,1.8491,.4733;-5.3018,1.3084,.3079;-4.5554,-2.3911,.4833;-4.9853,-1.3915,1.8815;-5.8658,-1.2081,.3555;-3.2375,1.5146,-1.6938;.72,1.2517,1.6959;1.2076,-1.3823,3.0067;1.6728,.2084,3.6259;-2.1056,1.3031,-4.9383;-2.3111,2.4507,-3.5999;-.7173,1.7595,-3.961;-1.5139,-1.7008,-2.6488;-1.7614,-1.2561,-4.3467;-.3069,-.7375,-3.5112;2.2917,.2288,-1.7317;1.2399,1.4816,-1.0367;.6088,-.135,-1.293;5.0173,-1.3263,.5145;4.1016,-1.1214,-.9743;6.1866,2.542,-.7107; Gaussian 16 GINC-GARGANTA ALCAMI Optimization Prallethrin_RS CONF10 octanol EM64L-G16RevC.01 132 C1[X(C19H24O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2842,-.5136,1.2692;-1.2847,1.3817,.5406;4.0157,-1.0528,2.9309;-3.9017,-.3177,.3463;-3.1784,-.5534,-.9458;-2.4306,-.7338,.4139;-4.3322,1.0762,.7608;-4.8785,-1.3933,.7918;-2.827,.5307,-1.898;-1.3282,.1828,.7365;-2.0582,.3855,-2.988;.9515,.1968,1.5395;-1.7917,1.5425,-3.9148;-1.3828,-.9019,-3.3798;1.6643,-.4258,2.7381;1.9151,.0451,.3778;3.1124,-.4151,.7953;3.0758,-.681,2.2411;1.5058,.4198,-1.0006;4.3582,-.6394,-.0257;5.0823,.6025,-.2975;5.6662,1.6318,-.5179;-3.3723,-1.5168,-1.4062;-2.2393,-1.7596,.7024;-4.4527,1.1202,1.8479;-3.6232,1.8491,.4733;-5.3018,1.3084,.3079;-4.5554,-2.3911,.4833;-4.9853,-1.3915,1.8815;-5.8658,-1.2081,.3555;-3.2375,1.5146,-1.6938;.72,1.2517,1.6959;1.2076,-1.3823,3.0067;1.6728,.2084,3.6259;-2.1056,1.3031,-4.9383;-2.3111,2.4507,-3.5999;-.7173,1.7594,-3.961;-1.5139,-1.7008,-2.6488;-1.7614,-1.2561,-4.3467;-.3069,-.7375,-3.5112;2.2917,.2288,-1.7317;1.2399,1.4816,-1.0367;.6088,-.135,-1.293;5.0173,-1.3263,.5145;4.1016,-1.1214,-.9743;6.1866,2.542,-.7107; Optimization Prallethrin_RS CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3633 1.4507 1.2155 1.2237 1.4995 1.5303 1.5166 1.5197 1.5623 1.485 1.0853 1.4695 1.0826 1.0947 1.0875 1.095 1.0933 1.0949 1.0952 1.3417 1.0855 1.5061 1.5057 1.5273 1.5169 1.0912 1.097 1.0926 1.0971 1.0907 1.0971 1.0963 1.518 1.0934 1.0911 1.3489 1.4859 1.4705 1.5088 1.0902 1.0952 1.0945 1.4631 1.0945 1.0945 1.2037 1.0661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 118.3551 121.1232 116.8353 120.7131 114.3603 112.8269 123.5 114.763 121.9486 110.623 114.7301 124.141 116.0589 118.5604 115.2126 113.5736 109.848 113.3188 109.4647 107.8026 107.7471 108.4957 111.923 110.6882 110.0582 108.1267 107.9574 107.9561 125.2729 116.8436 117.8805 122.6401 109.9774 127.3462 121.2088 124.1189 114.6662 110.1243 110.4551 108.6234 105.2933 112.3726 109.9532 110.8442 112.153 110.5583 108.3152 106.5037 108.2582 113.4517 110.5234 110.066 108.226 107.9439 106.3454 104.2139 110.7661 113.9074 108.7712 110.9036 108.1675 111.1573 120.6767 128.1444 110.1169 127.966 121.9143 125.5015 126.1589 108.3381 112.297 109.9975 110.2326 108.8258 108.8309 106.4733 112.5541 108.781 110.0887 109.0471 109.1938 107.0164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 2 13 2 13 -1 -1 -2 -2 179.3219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2295 179.8708 179.9908 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 -3.616 174.3421 149.0857 -95.0342 25.6322 0.3119 -148.7584 144.7352 -4.3351 -6.5254 143.8722 -146.3724 4.0251 -156.7285 -36.0941 85.1536 -82.8541 37.7804 159.028 57.5524 178.1869 -60.5655 32.5582 153.2534 -87.4915 -37.1274 83.5678 -157.1771 179.8494 -59.4554 59.7997 -1.4225 -140.8484 138.1719 -1.2541 172.3615 -8.2813 99.5347 -81.1081 -38.5591 140.7981 154.2412 -27.9217 -136.8562 40.9808 3.1992 -178.9638 178.2493 -2.6979 -1.1018 177.951 -122.8218 -1.619 119.3098 58.0411 179.2439 -59.8273 -4.3867 117.3779 -125.4503 174.7218 -63.5135 53.6582 128.3087 11.4968 -110.7011 9.2269 -107.585 130.2171 -110.4515 132.7366 10.5387 -126.5578 54.9973 -7.6969 173.8582 113.5733 -64.8716 172.3448 -8.0861 -69.466 110.1031 49.3711 -131.0599 2.6126 -176.7754 -179.088 1.524 -178.3403 60.3021 -56.8104 3.5039 -117.8538 125.0338 -176.7949 3.6396 2.6367 -176.9288 78.6104 -160.4271 -43.459 -100.7126 20.2499 137.218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00084 0.00111 0.00135 0.00154 0.00174 0.00203 0.00252 0.00262 0.00476 0.00814 0.01167 0.01323 0.01394 0.01543 0.01836 0.01938 0.02063 0.02225 0.02426 0.02467 0.02958 0.03077 0.03630 0.03743 0.03917 0.03997 0.04015 0.04445 0.04505 0.04528 0.04567 0.04663 0.04678 0.05290 0.05470 0.05561 0.05591 0.05752 0.05891 0.06024 0.06094 0.06126 0.06373 0.06511 0.06690 0.06725 0.07461 0.08614 0.08853 0.09250 0.09854 0.11920 0.12065 0.12133 0.12231 0.12408 0.12633 0.13131 0.13514 0.13691 0.13830 0.14044 0.14129 0.14341 0.14354 0.14505 0.14676 0.14719 0.14874 0.15701 0.16104 0.16843 0.17397 0.17424 0.17776 0.17991 0.19637 0.19784 0.20695 0.20713 0.21085 0.21302 0.22491 0.23242 0.23718 0.23998 0.25053 0.26115 0.26324 0.28501 0.28730 0.29982 0.31194 0.31528 0.31818 0.31884 0.32134 0.32211 0.32262 0.32401 0.32558 0.32775 0.32881 0.32953 0.33042 0.33137 0.33188 0.33244 0.33430 0.33485 0.33663 0.33974 0.34038 0.34056 0.34190 0.34277 0.34699 0.34732 0.35020 0.35207 0.35506 0.35521 0.35575 0.35754 0.40034 0.40430 0.46055 0.54681 0.60723 0.76519 0.80498 1.07898 Angle between quadratic step and forces= 79.32 degrees. 1 2 0.00057534 0.00000023 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.57633 2.74146 2.29705 2.31251 2.83359 2.89190 2.86598 2.87179 2.95224 2.80633 2.05091 2.77696 2.04584 2.06861 2.05511 2.06931 2.06599 2.06912 2.06959 2.53551 2.05126 2.84617 2.84537 2.88610 2.86659 2.06209 2.07306 2.06481 2.07314 2.06116 2.07330 2.07177 2.86867 2.06620 2.06195 2.54900 2.80785 2.77887 2.85124 2.06023 2.06970 2.06826 2.76483 2.06830 2.06839 2.27467 2.01466 2.06569 2.11400 2.03916 2.10684 1.99596 1.96920 2.15548 2.00299 2.12840 1.93074 2.00242 2.16667 2.02561 2.06927 2.01084 1.98223 1.91721 1.97779 1.91052 1.88151 1.88054 1.89361 1.95342 1.93187 1.92088 1.88717 1.88421 1.88419 2.18642 2.03931 2.05740 2.14047 1.91947 2.22261 2.11549 2.16628 2.00130 1.92203 1.92780 1.89584 1.83772 1.96127 1.91905 1.93460 1.95744 1.92961 1.89046 1.85884 1.88946 1.98011 1.92900 1.92101 1.88890 1.88398 1.85608 1.81887 1.93323 1.98806 1.89842 1.93563 1.88788 1.94006 2.10621 2.23654 1.92190 2.23343 2.12781 2.19041 2.20189 1.89086 1.95995 1.91982 1.92392 1.89937 1.89946 1.85831 1.96444 1.89859 1.92141 1.90323 1.90579 1.86779 3.12976 3.14560 3.13934 3.14143 -0.06311 3.04284 2.60204 -1.65866 0.44737 0.00544 -2.59632 2.52611 -0.07566 -0.11389 2.51104 -2.55468 0.07025 -2.73543 -0.62996 1.48621 -1.44608 0.65939 2.77556 1.00448 3.10995 -1.05707 0.56825 2.67478 -1.52701 -0.64800 1.45853 -2.74326 3.13896 -1.03769 1.04370 -0.02483 -2.45827 2.41155 -0.02189 3.00828 -0.14454 1.73721 -1.41560 -0.67298 2.45739 2.69202 -0.48733 -2.38859 0.71525 0.05584 -3.12351 3.11104 -0.04709 -0.01923 3.10583 -2.14364 -0.02826 2.08235 1.01301 3.12840 -1.04418 -0.07656 2.04863 -2.18952 3.04947 -1.10852 0.93651 2.23941 0.20066 -1.93210 0.16104 -1.87771 2.27272 -1.92774 2.31669 0.18394 -2.20885 0.95988 -0.13434 3.03440 1.98223 -1.13222 3.00798 -0.14113 -1.21241 1.92166 0.86169 -2.28743 0.04560 -3.08531 -3.12568 0.02660 -3.11263 1.05247 -0.99153 0.06115 -2.05694 2.18225 -3.08565 0.06352 0.04602 -3.08799 1.37201 -2.79998 -0.75850 -1.75777 0.35343 2.39491 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 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0.00001 -0.00004 0.00003 -0.00003 0.00002 -0.00004 0.00007 -0.00001 0.00004 0.00002 0.00001 0.00004 -0.00008 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00009 -0.00001 0.00002 0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00005 -0.00006 0.00007 -0.00008 0.00002 -0.00001 -0.00006 0.00007 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00003 0.00002 0.00003 -0.00006 0.00005 -0.00002 -0.00002 -0.00005 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00000 -0.00015 -0.00016 -0.00002 -0.00004 -0.00009 0.00003 0.00006 0.00008 0.00012 0.00001 -0.00005 -0.00001 -0.00007 -0.00029 -0.00032 -0.00029 -0.00032 -0.00035 -0.00031 -0.00033 -0.00035 -0.00032 -0.00027 -0.00027 -0.00028 -0.00021 -0.00021 -0.00022 -0.00023 -0.00022 -0.00023 -0.00008 -0.00000 -0.00005 0.00003 0.00026 0.00031 0.00029 0.00034 0.00024 0.00028 0.00017 0.00016 0.00023 0.00022 0.00020 0.00019 0.00004 0.00002 -0.00000 -0.00003 -0.00037 -0.00035 -0.00037 -0.00034 -0.00033 -0.00034 -0.00060 -0.00063 -0.00062 -0.00063 -0.00065 -0.00065 -0.00036 -0.00047 -0.00049 -0.00028 -0.00038 -0.00041 -0.00033 -0.00043 -0.00046 0.00020 0.00008 0.00019 0.00006 0.00027 0.00015 0.00026 0.00028 0.00036 0.00037 0.00038 0.00039 -0.00001 -0.00005 0.00012 0.00009 -0.00100 -0.00110 -0.00105 -0.00115 -0.00124 -0.00120 -0.00016 -0.00017 -0.00012 -0.00014 0.00077 0.00075 0.00078 0.00073 0.00071 0.00074 -0.00009 0.00004 0.00003 0.00002 0.00003 -0.00002 -0.00000 0.00000 -0.00007 0.00002 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00003 -0.00003 0.00002 -0.00004 0.00007 -0.00001 0.00004 0.00002 0.00001 0.00004 -0.00008 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00009 -0.00001 0.00002 0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00005 -0.00006 0.00007 -0.00008 0.00002 -0.00001 -0.00006 0.00007 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00003 0.00002 0.00003 -0.00006 0.00005 -0.00002 -0.00002 -0.00005 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00000 -0.00015 -0.00016 -0.00002 -0.00004 -0.00009 0.00003 0.00006 0.00008 0.00012 0.00001 -0.00005 -0.00001 -0.00007 -0.00029 -0.00032 -0.00029 -0.00032 -0.00035 -0.00031 -0.00033 -0.00035 -0.00032 -0.00027 -0.00027 -0.00028 -0.00021 -0.00021 -0.00022 -0.00023 -0.00022 -0.00023 -0.00008 -0.00000 -0.00005 0.00003 0.00026 0.00031 0.00029 0.00034 0.00024 0.00028 0.00017 0.00016 0.00023 0.00022 0.00020 0.00019 0.00004 0.00002 -0.00000 -0.00003 -0.00037 -0.00035 -0.00037 -0.00034 -0.00033 -0.00034 -0.00060 -0.00063 -0.00062 -0.00063 -0.00065 -0.00065 -0.00036 -0.00047 -0.00049 -0.00028 -0.00038 -0.00041 -0.00033 -0.00043 -0.00046 0.00020 0.00008 0.00019 0.00006 0.00027 0.00015 0.00026 0.00028 0.00036 0.00037 0.00038 0.00039 -0.00001 -0.00005 0.00012 0.00009 -0.00100 -0.00110 -0.00105 -0.00115 -0.00124 -0.00120 -0.00016 -0.00017 -0.00012 -0.00014 0.00077 0.00075 0.00078 0.00073 0.00071 0.00074 2.57624 2.74150 2.29708 2.31252 2.83362 2.89189 2.86598 2.87179 2.95216 2.80634 2.05090 2.77698 2.04584 2.06861 2.05510 2.06930 2.06598 2.06912 2.06959 2.53551 2.05125 2.84618 2.84540 2.88610 2.86660 2.06208 2.07305 2.06480 2.07314 2.06115 2.07330 2.07176 2.86866 2.06618 2.06195 2.54899 2.80786 2.77883 2.85125 2.06022 2.06968 2.06828 2.76483 2.06829 2.06838 2.27467 2.01465 2.06571 2.11401 2.03914 2.10685 1.99593 1.96923 2.15545 2.00301 2.12836 1.93080 2.00241 2.16671 2.02563 2.06928 2.01088 1.98215 1.91719 1.97778 1.91053 1.88151 1.88054 1.89364 1.95341 1.93187 1.92088 1.88718 1.88422 1.88418 2.18642 2.03931 2.05741 2.14048 1.91949 2.22258 2.11549 2.16630 2.00128 1.92205 1.92772 1.89582 1.83774 1.96133 1.91905 1.93460 1.95743 1.92959 1.89047 1.85885 1.88946 1.98010 1.92898 1.92101 1.88889 1.88400 1.85609 1.81888 1.93328 1.98800 1.89849 1.93556 1.88790 1.94005 2.10615 2.23661 1.92191 2.23346 2.12776 2.19040 2.20187 1.89088 1.95997 1.91985 1.92386 1.89942 1.89944 1.85829 1.96439 1.89858 1.92143 1.90324 1.90580 1.86780 3.12973 3.14559 3.13937 3.14143 -0.06326 3.04268 2.60201 -1.65870 0.44727 0.00547 -2.59626 2.52619 -0.07554 -0.11388 2.51100 -2.55469 0.07018 -2.73572 -0.63028 1.48593 -1.44640 0.65904 2.77525 1.00415 3.10960 -1.05739 0.56798 2.67451 -1.52729 -0.64821 1.45832 -2.74348 3.13874 -1.03792 1.04347 -0.02490 -2.45827 2.41151 -0.02186 3.00854 -0.14423 1.73750 -1.41527 -0.67275 2.45767 2.69219 -0.48717 -2.38837 0.71547 0.05603 -3.12332 3.11108 -0.04707 -0.01923 3.10580 -2.14401 -0.02861 2.08198 1.01267 3.12807 -1.04453 -0.07717 2.04800 -2.19014 3.04884 -1.10918 0.93586 2.23905 0.20019 -1.93259 0.16076 -1.87810 2.27231 -1.92807 2.31626 0.18348 -2.20865 0.95996 -0.13415 3.03446 1.98250 -1.13208 3.00825 -0.14085 -1.21206 1.92203 0.86206 -2.28703 0.04559 -3.08536 -3.12555 0.02669 -3.11363 1.05137 -0.99258 0.06000 -2.05818 2.18105 -3.08581 0.06335 0.04590 -3.08813 1.37278 -2.79923 -0.75772 -1.75704 0.35414 2.39565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.002780 0.000575 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.592029e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1787.5572022648 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489160924 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.263603 0.000000 4.641216 6.303564 0.000000 3.738520 3.126339 8.360954 0.000000 3.644751 3.088594 8.187341 1.499473 0.000000 2.321005 2.409186 6.927578 1.530330 1.562256 0.000000 4.378661 3.070671 8.884275 1.516611 2.626675 2.648166 0.000000 4.702058 4.547348 9.154120 1.519687 2.572009 2.563177 2.529392 0.000000 4.193798 3.008228 8.523407 2.629043 1.485044 2.664828 3.103616 3.891718 0.000000 1.363336 1.215547 5.907569 2.650579 2.606760 1.469503 3.134160 3.884771 3.050943 0.000000 4.698910 3.747203 8.602006 3.874396 2.511350 3.600686 4.438663 5.040365 1.341736 3.800824 0.000000 1.450719 2.720709 3.589865 5.024116 4.878006 3.683926 5.412710 6.089005 5.119056 2.417011 5.439845 0.000000 5.777011 4.486990 9.344745 5.105828 3.889747 4.932288 5.341590 6.348146 2.482516 4.868079 1.506127 6.251754 0.000000 4.792858 4.538038 8.306124 4.535431 3.044618 3.939361 5.454942 5.464733 2.516701 4.257208 1.505706 5.554778 2.535429 0.000000 2.441661 4.097900 2.441210 6.059063 6.085916 4.718511 6.490311 6.894309 6.525341 3.651255 6.877753 1.527258 7.751036 6.851292 0.000000 2.437992 3.471594 3.483694 5.828222 5.296573 4.415121 6.343456 6.956548 5.282327 3.266027 5.218426 1.516933 5.865892 5.088526 2.419863 0.000000 3.430866 4.756846 2.404875 7.029090 6.528678 5.565183 7.592574 8.050490 6.589731 4.481027 6.456718 2.365919 7.075767 6.154298 2.423117 1.348872 0.000000 3.501703 5.114720 1.223727 7.239293 7.020462 5.801841 7.756149 8.116528 7.310502 4.733394 7.405337 2.403224 8.156646 7.177939 1.518034 2.312202 1.470512 0.000000 3.037657 3.329816 4.891234 5.621352 4.784531 4.339022 6.133224 6.874551 4.426213 3.332501 4.080884 2.609354 4.541671 3.968911 3.836368 1.485851 2.550099 3.766273 0.000000 4.821256 6.020654 3.004916 8.274539 7.593003 6.803665 8.893020 9.303382 7.516787 5.795897 7.141161 3.841196 7.596495 6.654213 3.865413 2.569054 1.508811 2.604761 3.195035 0.000000 5.700870 6.469094 3.781596 9.053961 8.366311 7.663932 9.485706 10.217024 8.069966 6.506965 7.633675 4.539055 7.824325 7.318612 4.685691 3.286017 2.471952 3.481139 3.649502 1.463086 0.000000 6.572936 7.035517 4.671761 9.802658 9.120529 8.486594 10.095168 11.047924 8.674771 7.252242 8.204939 5.340440 8.195534 8.018675 5.554345 4.170164 3.526503 4.435234 4.360094 2.666742 1.203704 0.000000 4.207256 4.068065 8.579519 2.188512 1.085295 2.193829 3.513002 2.667403 2.175252 3.414431 2.801441 5.505343 4.260370 2.869016 6.613055 5.794772 6.936238 7.455154 5.264170 7.901675 8.786447 9.612364 0.000000 2.386654 3.287042 6.677569 2.229250 2.248024 1.082609 3.525010 2.666008 3.514727 2.145686 4.272455 3.835237 5.694091 4.258390 4.600025 4.541074 5.518712 5.637420 4.655723 6.731384 7.757908 8.688322 2.406057 0.000000 4.514454 3.437046 8.809559 2.150753 3.497065 3.095540 1.094661 2.759377 4.125788 3.446173 5.446038 5.491148 6.361420 6.390752 6.371792 6.623136 7.790684 7.750900 6.641408 9.178141 9.787103 10.404347 4.325530 3.808445 0.000000 4.167100 2.385678 8.533107 2.188280 2.825495 2.845556 1.087515 3.491436 2.827546 2.848301 4.070843 4.979409 4.764817 5.237699 6.185643 5.825510 7.113226 7.375831 5.524697 8.375239 8.828059 9.344665 3.863260 3.871723 1.763211 0.000000 5.424050 4.024464 9.963513 2.146160 3.089821 3.525031 1.095030 2.777165 3.405195 4.152130 4.715460 6.469626 5.496042 5.817460 7.578909 7.326999 8.602682 8.824907 6.988973 9.860078 10.425697 11.003796 3.826627 4.352867 1.768653 1.771255 0.000000 4.731415 4.993454 9.013625 2.178376 2.704848 2.695638 3.485602 1.093275 4.146743 4.135704 5.098658 6.175677 6.515746 5.216020 6.901501 6.914799 7.924447 8.015575 6.844132 9.098359 10.122140 11.030309 2.394675 2.410689 3.768555 4.341501 3.778188 0.000000 4.821407 4.814826 9.068272 2.164259 3.458509 3.018746 2.787872 1.094933 4.757937 4.142892 5.952990 6.155086 7.239087 6.395221 6.773682 7.206996 8.228310 8.100298 7.329526 9.565765 10.491960 11.329235 3.664214 3.011028 2.567757 3.786795 3.141047 1.771719 0.000000 5.698373 5.265647 10.212751 2.156506 3.056849 3.468272 2.781039 1.095181 4.163641 4.761224 5.311909 7.060506 6.511462 5.843193 7.936644 7.881218 9.023815 9.153403 7.670056 10.246876 11.116016 11.908579 3.068586 3.684572 3.105653 3.793338 2.579396 1.770020 1.771346 0.000000 4.649179 2.970389 8.977075 2.821432 2.199869 3.185731 2.723117 4.162540 1.085480 3.365322 2.083425 5.453238 2.650298 3.481684 6.887234 5.744586 7.088001 7.756367 4.917159 8.069509 8.485337 8.981769 3.048041 4.178347 3.765047 2.226357 2.882775 4.661713 4.927767 4.303544 0.000000 2.075189 2.317433 4.206876 5.063991 5.043178 3.938464 5.141010 6.257453 5.100689 2.501585 5.514304 1.091212 6.154079 5.901067 2.189051 2.149786 3.051668 3.095520 2.929260 4.447132 4.839995 5.432374 5.833897 4.337230 5.176544 4.551359 6.179928 6.524567 6.290520 7.156757 5.217320 0.000000 2.449284 4.464639 2.828386 5.857986 5.962070 4.514362 6.463617 6.476595 6.632811 3.746150 7.051791 2.170744 8.090566 6.908624 1.093384 3.073998 3.074750 2.137317 4.403963 4.435525 5.465457 6.433261 6.361416 4.163282 6.296341 6.340097 7.542945 6.371622 6.294276 7.555924 7.088405 2.982243 0.000000 3.147227 4.432047 2.750076 6.489043 6.709309 5.295511 6.709910 7.315529 7.132055 4.165986 7.595798 2.207666 8.405044 7.723348 1.091137 3.261246 3.236267 2.162635 4.634324 4.611344 5.212847 5.928281 7.331569 5.265349 6.443167 6.378007 7.801592 7.444741 7.066316 8.338616 7.356386 2.391936 1.769190 0.000000 6.719458 5.540586 10.244226 5.812081 4.531790 5.735936 6.122818 6.913280 3.218746 5.836351 2.155851 7.247809 1.097016 2.795208 8.725127 6.783019 7.940594 9.073411 5.415564 8.347897 8.584491 8.946984 4.693848 6.419946 7.182954 5.646810 6.143142 7.003070 7.878029 6.961990 3.442825 7.211033 9.017307 9.424465 0.000000 6.050132 4.397734 9.744474 5.076117 4.101328 5.125091 4.998975 6.376127 2.617067 4.991428 2.168732 6.491360 1.092648 3.485741 8.015529 6.282535 7.546181 8.540714 5.044855 8.173368 8.305708 8.591106 4.656189 6.020146 6.002938 4.321387 5.051713 6.719635 7.208329 6.455067 2.316875 6.218591 8.409587 8.550589 1.775012 0.000000 5.719232 4.552909 8.820892 5.745274 4.527398 5.319011 5.985800 7.060064 3.196347 4.992585 2.152303 5.956649 1.097059 2.804227 7.438093 5.356652 6.482070 7.668722 3.937163 6.855794 6.956662 7.253978 4.930546 6.037202 6.935785 5.302374 6.280481 7.191023 7.891729 7.344758 3.398790 5.858680 7.881950 8.104314 1.758054 1.774409 0.000000 4.274655 4.441401 7.882179 4.072545 2.643349 3.340041 5.223045 4.822147 2.695842 3.878506 2.182660 5.217325 3.492624 1.090717 6.383154 4.895557 5.909047 6.783516 4.041301 6.518305 7.371784 8.197555 2.243160 3.429383 6.067522 5.176696 5.669718 4.420185 5.715799 5.311095 3.771164 5.708188 6.284349 7.291920 3.822934 4.333021 3.785431 0.000000 5.854295 5.574131 9.294081 5.242753 3.750721 4.835772 6.175405 6.011625 3.213179 5.300730 2.151559 6.642155 2.831886 1.097143 7.913244 6.126288 7.134533 8.193224 4.967950 7.516738 8.166223 8.841342 3.363002 5.096683 7.159836 6.028353 6.385658 5.694242 7.014479 6.241723 4.110236 6.997123 7.931240 8.803524 2.649104 3.821070 3.214443 1.772553 0.000000 4.785742 4.675872 7.764330 5.289558 3.854914 4.462829 6.143495 6.312319 3.249856 4.464663 2.145194 5.288263 2.750540 1.096336 6.560212 4.546894 5.508299 6.673450 3.305850 5.824230 6.416152 7.088806 3.799372 4.746968 7.025544 5.793454 6.612107 6.061426 7.169137 6.787777 4.118647 5.667901 6.722589 7.466767 3.071723 3.766856 2.570075 1.768737 1.755761 0.000000 4.023931 4.391261 5.133669 6.555542 5.581298 5.275456 7.127904 7.772440 5.130293 4.381561 4.530394 3.535213 4.813043 4.182948 4.560854 2.150713 2.733845 4.150406 1.090228 2.816883 3.159765 3.850828 5.935848 5.514393 7.687305 6.517148 7.936409 7.658563 8.284645 8.541987 5.676847 3.907054 5.120928 5.393302 5.547266 5.441770 4.045556 4.364251 5.046891 3.294399 0.000000 3.408976 2.978541 5.465383 5.620188 4.865228 4.526046 5.868910 7.003091 4.264485 3.380332 3.985786 2.893198 4.180600 4.248548 4.250623 2.126109 3.234178 4.334919 1.095236 3.904469 4.010431 4.459129 5.513606 5.063079 6.391962 5.105386 6.680707 7.134048 7.451443 7.724225 4.525470 2.791143 4.955063 4.852719 5.142609 4.485403 3.529758 4.506627 5.240165 3.666065 1.777291 0.000000 2.739714 3.041027 5.503675 4.802702 3.826030 3.537020 5.486285 6.003389 3.551652 2.823516 3.202668 2.872356 3.930635 2.984921 4.177127 2.128480 3.272176 4.344419 1.094474 3.989772 4.641860 5.412851 4.215690 3.838369 6.087673 4.996645 6.291418 5.908928 6.553697 6.766832 4.204281 3.296775 4.516889 5.044397 4.766972 4.531408 3.530656 2.965779 4.024964 2.474264 1.776728 1.754208 0.000000 5.416224 6.859207 2.629957 8.977387 8.360506 7.472054 9.656385 9.899855 8.414349 6.526228 8.078379 4.461041 8.614522 7.503809 4.122815 3.394500 2.130203 2.677108 4.204067 1.094495 2.093733 3.199527 8.608740 7.271886 9.871313 9.205557 10.652108 9.631774 10.095739 10.884844 9.004891 5.148612 4.552797 4.818858 9.347799 9.214082 7.901707 7.266532 8.341889 6.700742 3.859089 4.955707 4.911267 0.000000 4.963664 6.129642 3.906746 8.151230 7.302110 6.689294 8.886464 9.156122 7.182471 5.840423 6.653465 4.240270 7.104423 5.992772 4.495139 2.823034 2.146861 3.403715 3.018889 1.094545 2.095621 3.199413 7.496791 6.589778 9.282502 8.401874 9.796504 8.870204 9.528896 10.056046 7.831218 4.919025 4.928706 5.369312 7.753689 7.795913 6.359315 5.888354 6.765050 5.100773 2.381675 3.868942 3.643317 1.759861 0.000000 7.424839 7.663770 5.558522 10.538956 9.866075 9.287207 10.721948 11.839793 9.311314 8.008324 8.821209 6.161965 8.655545 8.733939 6.415155 5.066067 4.523681 5.364556 5.147580 3.732843 2.269809 1.066110 10.408233 9.565377 11.034615 9.905285 11.599270 11.880793 12.124512 12.667304 9.530786 6.110741 7.349180 6.680330 9.389786 8.975931 7.670773 9.003056 9.529839 7.795111 4.643683 5.069589 6.214248 4.222832 4.223452 0.000000 C19H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0709,-1.4056,-.1908;-1.0723,-.4729,1.5259;4.6375,-2.1521,-.5512;-3.6621,-1.2893,-.0234;-3.253,.0321,-.6022;-2.2139,-1.1293,-.4915;-3.9883,-1.4321,1.4508;-4.5097,-2.1915,-.9049;-3.1301,1.2756,.2002;-1.0682,-.963,.4135;-2.6307,2.4387,-.2449;1.3347,-1.2112,.4944;-2.5846,3.6574,.6389;-2.0611,2.6407,-1.624;2.3034,-2.3373,.1398;2.0074,.0611,.0151;3.269,-.1806,-.3966;3.5643,-1.6182,-.3048;1.2933,1.363,.0695;4.2944,.815,-.88;4.9356,1.5384,.2183;5.4522,2.1296,1.1307;-3.5458,.1858,-1.6359;-1.9604,-1.6119,-1.4268;-3.8571,-2.4736,1.7613;-3.3648,-.813,2.0916;-5.036,-1.1627,1.6205;-4.2644,-2.0749,-1.9639;-4.3646,-3.2428,-.6353;-5.5709,-1.9533,-.7758;-3.4843,1.2344,1.2254;1.1436,-1.1501,1.5671;1.9215,-2.9279,-.6974;2.5139,-3.0166,.9673;-3.1239,4.4943,.1782;-3.0195,3.469,1.6234;-1.5495,3.9929,.7789;-2.0204,1.725,-2.2152;-2.6502,3.3815,-2.1787;-1.0439,3.0439,-1.5555;1.8915,2.18,-.3346;1.0248,1.5999,1.1045;.354,1.3031,-.489;5.0604,.2823,-1.4521;3.8283,1.5342,-1.5609;5.9136,2.6514,1.9378; 0.4399082 0.1543455 0.1260493 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 628 RedAO= T EigKep= 1.08D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.38D-07 NBFU= 627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 648 648 648 648 648 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.390431107117 -964.390431107 1 9.601108305412e+02 -5.819603182230e+03 2.107591028917e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14255 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 2.27D+02 6.92D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 4.00D+01 1.45D+00. 138 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 3.75D-01 7.68D-02. 138 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 1.37D-03 2.58D-03. 138 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 3.45D-06 1.27D-04. 112 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 6.36D-09 5.77D-06. 35 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 9.62D-12 2.92D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.22D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 840 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.984 0.314 331.490 -8.164 8.149 264.055 357.865 -7.133 344.370 -8.015 16.123 302.848 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT39893.900S Fri Sep 6 04:26:37 2024 -19.17312 -19.12034 -19.11647 -10.30951 -10.26703 -10.24430 -10.21162 -10.20294 -10.19767 -10.19325 -10.18827 -10.18805 -10.18282 -10.17963 -10.17668 -10.17082 -10.16615 -10.15979 -10.15836 -10.15776 -10.15628 -10.15430 -1.11146 -1.05047 -1.02768 -0.88403 -0.87506 -0.80774 -0.80522 -0.76401 -0.74718 -0.73462 -0.71303 -0.69315 -0.68817 -0.68487 -0.67464 -0.63351 -0.58105 -0.56861 -0.55304 -0.54246 -0.52876 -0.52352 -0.50214 -0.49016 -0.47992 -0.47453 -0.47103 -0.46780 -0.45624 -0.44742 -0.44231 -0.43525 -0.42935 -0.42294 -0.41929 -0.41795 -0.40957 -0.40495 -0.39910 -0.39510 -0.38688 -0.38210 -0.37986 -0.37642 -0.37337 -0.36858 -0.36220 -0.35868 -0.35161 -0.32893 -0.31572 -0.30619 -0.29143 -0.28932 -0.28434 -0.28294 -0.27025 -0.26402 -0.23072 -0.06290 -0.01987 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.137522 -0.285677 -0.418847 0.153120 0.261646 -0.074041 -0.666310 -0.270770 -0.434472 -0.401528 0.570507 -0.464231 -0.579331 -0.850505 -0.621482 0.874119 0.439168 0.072591 -0.970239 -0.265479 0.692859 -1.177541 0.184925 0.190319 0.157375 0.155416 0.158450 0.150711 0.158184 0.161349 0.142985 0.236089 0.230078 0.219941 0.157504 0.151445 0.153063 0.149842 0.165267 0.162619 0.182810 0.208247 0.203482 0.200036 0.200398 0.198383 -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 0.137522 -0.285677 -0.418847 0.153120 0.446570 0.116278 -0.195069 0.199475 -0.291486 -0.401528 0.570507 -0.228142 -0.117319 -0.372777 -0.171463 0.874119 0.439168 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82.7901 85.9112 116.8552 118.2522 136.8324 138.5759 153.4081 160.9709 183.2014 194.5018 220.1447 235.5680 252.3394 269.0224 277.6834 284.8210 294.9403 314.2356 336.3505 350.3481 361.3387 387.8220 394.0336 428.9452 452.1510 475.8087 478.4355 505.9305 538.3004 557.1939 580.8874 601.3378 627.8281 658.2021 677.6428 688.8260 697.7526 748.2076 789.1045 795.2641 827.4954 839.1880 849.1069 867.6400 870.6218 900.3083 943.3277 948.4215 962.0830 967.2479 976.0446 990.7855 1005.9777 1014.5548 1023.5935 1048.4075 1054.0042 1060.1941 1069.9903 1081.2860 1092.7379 1098.9618 1106.7061 1142.5816 1149.8587 1178.2902 1188.7893 1206.6078 1211.7398 1240.1479 1247.7607 1279.3497 1315.2361 1324.7845 1334.6227 1354.6622 1364.7438 1371.1531 1399.9230 1408.9188 1409.0773 1411.2736 1415.0675 1421.3184 1433.7814 1440.5986 1447.8993 1460.7665 1464.7062 1472.2558 1475.9387 1478.0551 1481.7684 1482.3731 1483.5895 1498.6974 1506.4455 1673.7149 1707.9711 1716.6071 1720.8980 2204.9298 3000.4568 3008.0194 3013.8026 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Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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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 Prallethrin_RS CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1787.5572022648 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489160924 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.263603 0.000000 4.641216 6.303564 0.000000 3.738520 3.126339 8.360954 0.000000 3.644751 3.088594 8.187341 1.499473 0.000000 2.321005 2.409186 6.927578 1.530330 1.562256 0.000000 4.378661 3.070671 8.884275 1.516611 2.626675 2.648166 0.000000 4.702058 4.547348 9.154120 1.519687 2.572009 2.563177 2.529392 0.000000 4.193798 3.008228 8.523407 2.629043 1.485044 2.664828 3.103616 3.891718 0.000000 1.363336 1.215547 5.907569 2.650579 2.606760 1.469503 3.134160 3.884771 3.050943 0.000000 4.698910 3.747203 8.602006 3.874396 2.511350 3.600686 4.438663 5.040365 1.341736 3.800824 0.000000 1.450719 2.720709 3.589865 5.024116 4.878006 3.683926 5.412710 6.089005 5.119056 2.417011 5.439845 0.000000 5.777011 4.486990 9.344745 5.105828 3.889747 4.932288 5.341590 6.348146 2.482516 4.868079 1.506127 6.251754 0.000000 4.792858 4.538038 8.306124 4.535431 3.044618 3.939361 5.454942 5.464733 2.516701 4.257208 1.505706 5.554778 2.535429 0.000000 2.441661 4.097900 2.441210 6.059063 6.085916 4.718511 6.490311 6.894309 6.525341 3.651255 6.877753 1.527258 7.751036 6.851292 0.000000 2.437992 3.471594 3.483694 5.828222 5.296573 4.415121 6.343456 6.956548 5.282327 3.266027 5.218426 1.516933 5.865892 5.088526 2.419863 0.000000 3.430866 4.756846 2.404875 7.029090 6.528678 5.565183 7.592574 8.050490 6.589731 4.481027 6.456718 2.365919 7.075767 6.154298 2.423117 1.348872 0.000000 3.501703 5.114720 1.223727 7.239293 7.020462 5.801841 7.756149 8.116528 7.310502 4.733394 7.405337 2.403224 8.156646 7.177939 1.518034 2.312202 1.470512 0.000000 3.037657 3.329816 4.891234 5.621352 4.784531 4.339022 6.133224 6.874551 4.426213 3.332501 4.080884 2.609354 4.541671 3.968911 3.836368 1.485851 2.550099 3.766273 0.000000 4.821256 6.020654 3.004916 8.274539 7.593003 6.803665 8.893020 9.303382 7.516787 5.795897 7.141161 3.841196 7.596495 6.654213 3.865413 2.569054 1.508811 2.604761 3.195035 0.000000 5.700870 6.469094 3.781596 9.053961 8.366311 7.663932 9.485706 10.217024 8.069966 6.506965 7.633675 4.539055 7.824325 7.318612 4.685691 3.286017 2.471952 3.481139 3.649502 1.463086 0.000000 6.572936 7.035517 4.671761 9.802658 9.120529 8.486594 10.095168 11.047924 8.674771 7.252242 8.204939 5.340440 8.195534 8.018675 5.554345 4.170164 3.526503 4.435234 4.360094 2.666742 1.203704 0.000000 4.207256 4.068065 8.579519 2.188512 1.085295 2.193829 3.513002 2.667403 2.175252 3.414431 2.801441 5.505343 4.260370 2.869016 6.613055 5.794772 6.936238 7.455154 5.264170 7.901675 8.786447 9.612364 0.000000 2.386654 3.287042 6.677569 2.229250 2.248024 1.082609 3.525010 2.666008 3.514727 2.145686 4.272455 3.835237 5.694091 4.258390 4.600025 4.541074 5.518712 5.637420 4.655723 6.731384 7.757908 8.688322 2.406057 0.000000 4.514454 3.437046 8.809559 2.150753 3.497065 3.095540 1.094661 2.759377 4.125788 3.446173 5.446038 5.491148 6.361420 6.390752 6.371792 6.623136 7.790684 7.750900 6.641408 9.178141 9.787103 10.404347 4.325530 3.808445 0.000000 4.167100 2.385678 8.533107 2.188280 2.825495 2.845556 1.087515 3.491436 2.827546 2.848301 4.070843 4.979409 4.764817 5.237699 6.185643 5.825510 7.113226 7.375831 5.524697 8.375239 8.828059 9.344665 3.863260 3.871723 1.763211 0.000000 5.424050 4.024464 9.963513 2.146160 3.089821 3.525031 1.095030 2.777165 3.405195 4.152130 4.715460 6.469626 5.496042 5.817460 7.578909 7.326999 8.602682 8.824907 6.988973 9.860078 10.425697 11.003796 3.826627 4.352867 1.768653 1.771255 0.000000 4.731415 4.993454 9.013625 2.178376 2.704848 2.695638 3.485602 1.093275 4.146743 4.135704 5.098658 6.175677 6.515746 5.216020 6.901501 6.914799 7.924447 8.015575 6.844132 9.098359 10.122140 11.030309 2.394675 2.410689 3.768555 4.341501 3.778188 0.000000 4.821407 4.814826 9.068272 2.164259 3.458509 3.018746 2.787872 1.094933 4.757937 4.142892 5.952990 6.155086 7.239087 6.395221 6.773682 7.206996 8.228310 8.100298 7.329526 9.565765 10.491960 11.329235 3.664214 3.011028 2.567757 3.786795 3.141047 1.771719 0.000000 5.698373 5.265647 10.212751 2.156506 3.056849 3.468272 2.781039 1.095181 4.163641 4.761224 5.311909 7.060506 6.511462 5.843193 7.936644 7.881218 9.023815 9.153403 7.670056 10.246876 11.116016 11.908579 3.068586 3.684572 3.105653 3.793338 2.579396 1.770020 1.771346 0.000000 4.649179 2.970389 8.977075 2.821432 2.199869 3.185731 2.723117 4.162540 1.085480 3.365322 2.083425 5.453238 2.650298 3.481684 6.887234 5.744586 7.088001 7.756367 4.917159 8.069509 8.485337 8.981769 3.048041 4.178347 3.765047 2.226357 2.882775 4.661713 4.927767 4.303544 0.000000 2.075189 2.317433 4.206876 5.063991 5.043178 3.938464 5.141010 6.257453 5.100689 2.501585 5.514304 1.091212 6.154079 5.901067 2.189051 2.149786 3.051668 3.095520 2.929260 4.447132 4.839995 5.432374 5.833897 4.337230 5.176544 4.551359 6.179928 6.524567 6.290520 7.156757 5.217320 0.000000 2.449284 4.464639 2.828386 5.857986 5.962070 4.514362 6.463617 6.476595 6.632811 3.746150 7.051791 2.170744 8.090566 6.908624 1.093384 3.073998 3.074750 2.137317 4.403963 4.435525 5.465457 6.433261 6.361416 4.163282 6.296341 6.340097 7.542945 6.371622 6.294276 7.555924 7.088405 2.982243 0.000000 3.147227 4.432047 2.750076 6.489043 6.709309 5.295511 6.709910 7.315529 7.132055 4.165986 7.595798 2.207666 8.405044 7.723348 1.091137 3.261246 3.236267 2.162635 4.634324 4.611344 5.212847 5.928281 7.331569 5.265349 6.443167 6.378007 7.801592 7.444741 7.066316 8.338616 7.356386 2.391936 1.769190 0.000000 6.719458 5.540586 10.244226 5.812081 4.531790 5.735936 6.122818 6.913280 3.218746 5.836351 2.155851 7.247809 1.097016 2.795208 8.725127 6.783019 7.940594 9.073411 5.415564 8.347897 8.584491 8.946984 4.693848 6.419946 7.182954 5.646810 6.143142 7.003070 7.878029 6.961990 3.442825 7.211033 9.017307 9.424465 0.000000 6.050132 4.397734 9.744474 5.076117 4.101328 5.125091 4.998975 6.376127 2.617067 4.991428 2.168732 6.491360 1.092648 3.485741 8.015529 6.282535 7.546181 8.540714 5.044855 8.173368 8.305708 8.591106 4.656189 6.020146 6.002938 4.321387 5.051713 6.719635 7.208329 6.455067 2.316875 6.218591 8.409587 8.550589 1.775012 0.000000 5.719232 4.552909 8.820892 5.745274 4.527398 5.319011 5.985800 7.060064 3.196347 4.992585 2.152303 5.956649 1.097059 2.804227 7.438093 5.356652 6.482070 7.668722 3.937163 6.855794 6.956662 7.253978 4.930546 6.037202 6.935785 5.302374 6.280481 7.191023 7.891729 7.344758 3.398790 5.858680 7.881950 8.104314 1.758054 1.774409 0.000000 4.274655 4.441401 7.882179 4.072545 2.643349 3.340041 5.223045 4.822147 2.695842 3.878506 2.182660 5.217325 3.492624 1.090717 6.383154 4.895557 5.909047 6.783516 4.041301 6.518305 7.371784 8.197555 2.243160 3.429383 6.067522 5.176696 5.669718 4.420185 5.715799 5.311095 3.771164 5.708188 6.284349 7.291920 3.822934 4.333021 3.785431 0.000000 5.854295 5.574131 9.294081 5.242753 3.750721 4.835772 6.175405 6.011625 3.213179 5.300730 2.151559 6.642155 2.831886 1.097143 7.913244 6.126288 7.134533 8.193224 4.967950 7.516738 8.166223 8.841342 3.363002 5.096683 7.159836 6.028353 6.385658 5.694242 7.014479 6.241723 4.110236 6.997123 7.931240 8.803524 2.649104 3.821070 3.214443 1.772553 0.000000 4.785742 4.675872 7.764330 5.289558 3.854914 4.462829 6.143495 6.312319 3.249856 4.464663 2.145194 5.288263 2.750540 1.096336 6.560212 4.546894 5.508299 6.673450 3.305850 5.824230 6.416152 7.088806 3.799372 4.746968 7.025544 5.793454 6.612107 6.061426 7.169137 6.787777 4.118647 5.667901 6.722589 7.466767 3.071723 3.766856 2.570075 1.768737 1.755761 0.000000 4.023931 4.391261 5.133669 6.555542 5.581298 5.275456 7.127904 7.772440 5.130293 4.381561 4.530394 3.535213 4.813043 4.182948 4.560854 2.150713 2.733845 4.150406 1.090228 2.816883 3.159765 3.850828 5.935848 5.514393 7.687305 6.517148 7.936409 7.658563 8.284645 8.541987 5.676847 3.907054 5.120928 5.393302 5.547266 5.441770 4.045556 4.364251 5.046891 3.294399 0.000000 3.408976 2.978541 5.465383 5.620188 4.865228 4.526046 5.868910 7.003091 4.264485 3.380332 3.985786 2.893198 4.180600 4.248548 4.250623 2.126109 3.234178 4.334919 1.095236 3.904469 4.010431 4.459129 5.513606 5.063079 6.391962 5.105386 6.680707 7.134048 7.451443 7.724225 4.525470 2.791143 4.955063 4.852719 5.142609 4.485403 3.529758 4.506627 5.240165 3.666065 1.777291 0.000000 2.739714 3.041027 5.503675 4.802702 3.826030 3.537020 5.486285 6.003389 3.551652 2.823516 3.202668 2.872356 3.930635 2.984921 4.177127 2.128480 3.272176 4.344419 1.094474 3.989772 4.641860 5.412851 4.215690 3.838369 6.087673 4.996645 6.291418 5.908928 6.553697 6.766832 4.204281 3.296775 4.516889 5.044397 4.766972 4.531408 3.530656 2.965779 4.024964 2.474264 1.776728 1.754208 0.000000 5.416224 6.859207 2.629957 8.977387 8.360506 7.472054 9.656385 9.899855 8.414349 6.526228 8.078379 4.461041 8.614522 7.503809 4.122815 3.394500 2.130203 2.677108 4.204067 1.094495 2.093733 3.199527 8.608740 7.271886 9.871313 9.205557 10.652108 9.631774 10.095739 10.884844 9.004891 5.148612 4.552797 4.818858 9.347799 9.214082 7.901707 7.266532 8.341889 6.700742 3.859089 4.955707 4.911267 0.000000 4.963664 6.129642 3.906746 8.151230 7.302110 6.689294 8.886464 9.156122 7.182471 5.840423 6.653465 4.240270 7.104423 5.992772 4.495139 2.823034 2.146861 3.403715 3.018889 1.094545 2.095621 3.199413 7.496791 6.589778 9.282502 8.401874 9.796504 8.870204 9.528896 10.056046 7.831218 4.919025 4.928706 5.369312 7.753689 7.795913 6.359315 5.888354 6.765050 5.100773 2.381675 3.868942 3.643317 1.759861 0.000000 7.424839 7.663770 5.558522 10.538956 9.866075 9.287207 10.721948 11.839793 9.311314 8.008324 8.821209 6.161965 8.655545 8.733939 6.415155 5.066067 4.523681 5.364556 5.147580 3.732843 2.269809 1.066110 10.408233 9.565377 11.034615 9.905285 11.599270 11.880793 12.124512 12.667304 9.530786 6.110741 7.349180 6.680330 9.389786 8.975931 7.670773 9.003056 9.529839 7.795111 4.643683 5.069589 6.214248 4.222832 4.223452 0.000000 C19H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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0.4399082 0.1543455 0.1260493 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 628 RedAO= T EigKep= 1.08D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.38D-07 NBFU= 627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 648 648 648 648 648 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.390431107248 -964.390431107 1 9.601108284457e+02 -5.819603181629e+03 2.107591030412e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT406.400S Fri Sep 6 04:28:15 2024 -19.17312 -19.12034 -19.11647 -10.30951 -10.26703 -10.24430 -10.21162 -10.20294 -10.19767 -10.19325 -10.18827 -10.18805 -10.18282 -10.17963 -10.17668 -10.17082 -10.16615 -10.15979 -10.15836 -10.15776 -10.15628 -10.15430 -1.11146 -1.05047 -1.02768 -0.88403 -0.87506 -0.80774 -0.80522 -0.76401 -0.74718 -0.73462 -0.71303 -0.69315 -0.68817 -0.68487 -0.67464 -0.63351 -0.58105 -0.56861 -0.55304 -0.54246 -0.52876 -0.52352 -0.50214 -0.49016 -0.47992 -0.47453 -0.47103 -0.46780 -0.45624 -0.44742 -0.44231 -0.43525 -0.42935 -0.42294 -0.41929 -0.41795 -0.40957 -0.40495 -0.39910 -0.39510 -0.38688 -0.38210 -0.37986 -0.37642 -0.37337 -0.36858 -0.36220 -0.35868 -0.35161 -0.32893 -0.31572 -0.30619 -0.29143 -0.28932 -0.28434 -0.28294 -0.27025 -0.26402 -0.23072 -0.06290 -0.01987 -0.00039 0.00975 0.01391 0.01722 0.01869 0.02117 0.02663 0.02751 0.03259 0.03766 0.03910 0.04087 0.04381 0.04671 0.05248 0.05458 0.05768 0.05983 0.06300 0.06451 0.06965 0.07171 0.07220 0.07833 0.08109 0.08463 0.08762 0.08995 0.09368 0.09737 0.09887 0.10526 0.11079 0.11275 0.11429 0.11964 0.12124 0.12333 0.12919 0.13145 0.13418 0.13680 0.13775 0.14343 0.14581 0.14734 0.15199 0.15444 0.15792 0.15843 0.16325 0.16540 0.16772 0.16954 0.17490 0.17991 0.18192 0.18320 0.18401 0.18519 0.19170 0.19529 0.19756 0.20086 0.20162 0.20375 0.20485 0.20807 0.20937 0.21034 0.21558 0.21712 0.21833 0.22372 0.22676 0.22891 0.22963 0.23140 0.23673 0.23848 0.24022 0.24537 0.24912 0.25074 0.25117 0.25363 0.25566 0.25766 0.26155 0.26368 0.26779 0.27270 0.27524 0.27813 0.27904 0.27979 0.28591 0.29448 0.29556 0.29943 0.30275 0.30625 0.30705 0.30852 0.30988 0.31338 0.31712 0.31940 0.32497 0.32624 0.32953 0.33460 0.33564 0.34207 0.34930 0.35272 0.35651 0.36427 0.36550 0.37017 0.37406 0.38048 0.38919 0.39089 0.39658 0.40224 0.41021 0.41595 0.42114 0.42830 0.43890 0.44324 0.44711 0.44829 0.45732 0.45931 0.46759 0.47129 0.47797 0.47950 0.48613 0.49660 0.51307 0.52080 0.52486 0.52863 0.54017 0.54610 0.54827 0.55051 0.56687 0.56884 0.57528 0.57969 0.58131 0.58974 0.59976 0.60014 0.60294 0.60879 0.61459 0.62297 0.62658 0.63133 0.63754 0.64139 0.64510 0.64995 0.65288 0.65908 0.66120 0.66981 0.67372 0.67555 0.68121 0.68432 0.68757 0.69151 0.69243 0.69551 0.69810 0.70215 0.70697 0.71089 0.71223 0.71713 0.72572 0.72727 0.73030 0.73435 0.73723 0.73943 0.74285 0.75182 0.75680 0.75763 0.75933 0.76718 0.77558 0.77742 0.78298 0.78992 0.79388 0.79643 0.80049 0.80972 0.82090 0.83257 0.83605 0.85146 0.86156 0.86684 0.86845 0.88441 0.89395 0.90088 0.91494 0.91647 0.93407 0.93906 0.94485 0.96336 0.96790 0.98067 0.99121 0.99801 1.00907 1.02375 1.03684 1.04371 1.05939 1.06361 1.06799 1.07692 1.08412 1.08915 1.10053 1.11082 1.12623 1.14627 1.15913 1.16217 1.17468 1.18215 1.19832 1.20208 1.21418 1.22086 1.23040 1.24038 1.24315 1.26139 1.26606 1.26889 1.28141 1.28769 1.29782 1.31321 1.31542 1.32575 1.34075 1.36674 1.37431 1.38326 1.39315 1.40187 1.40648 1.41624 1.42099 1.43547 1.43709 1.44921 1.45602 1.46023 1.47139 1.47528 1.48727 1.48870 1.49702 1.50770 1.51620 1.51702 1.52801 1.54411 1.54654 1.54724 1.55201 1.55813 1.57124 1.58923 1.59103 1.59427 1.59933 1.60314 1.60788 1.61499 1.61545 1.62154 1.62384 1.63782 1.64422 1.65075 1.65681 1.66181 1.66973 1.67674 1.68354 1.68553 1.69398 1.69912 1.70545 1.70896 1.71223 1.72295 1.73106 1.74198 1.74588 1.74861 1.75481 1.75694 1.76242 1.76994 1.78554 1.79591 1.79933 1.80250 1.81075 1.83690 1.83973 1.84721 1.85796 1.86165 1.88075 1.88249 1.88907 1.89933 1.90618 1.91493 1.92546 1.93707 1.93877 1.95181 1.97697 1.98477 1.99031 2.00072 2.01162 2.01317 2.02041 2.03320 2.03935 2.04869 2.06281 2.07342 2.08343 2.09996 2.10604 2.10716 2.11154 2.12772 2.14438 2.15483 2.16488 2.17504 2.18807 2.19892 2.20344 2.21167 2.22326 2.23041 2.23676 2.25470 2.28424 2.30730 2.32378 2.33339 2.34124 2.36035 2.36524 2.38731 2.40703 2.42495 2.45461 2.46067 2.46619 2.47418 2.48339 2.48751 2.49018 2.49918 2.50486 2.51362 2.52166 2.53274 2.53485 2.54889 2.55345 2.55752 2.56150 2.56979 2.57325 2.58066 2.58399 2.60907 2.61822 2.62785 2.63243 2.63449 2.64822 2.65578 2.66142 2.66423 2.66681 2.66996 2.68543 2.69083 2.70087 2.71033 2.72371 2.72876 2.73969 2.75126 2.75513 2.77079 2.77584 2.79743 2.80690 2.81172 2.82769 2.83601 2.84557 2.85689 2.86238 2.87750 2.88209 2.88632 2.88964 2.89298 2.90674 2.92017 2.92269 2.93495 2.93756 2.95798 2.97238 2.98199 2.99228 3.00434 3.00961 3.01592 3.02538 3.03314 3.06036 3.07453 3.08241 3.09491 3.11235 3.12812 3.14238 3.14361 3.17435 3.18648 3.20251 3.20580 3.22686 3.23805 3.25509 3.26343 3.29465 3.32074 3.33005 3.35068 3.37568 3.38335 3.39739 3.45916 3.49692 3.52225 3.54721 3.60120 3.61780 3.61973 3.67122 3.68891 3.72836 3.75898 3.77027 3.80072 3.81610 3.82384 3.82520 3.83935 3.84437 3.84938 3.85864 3.86344 3.86504 3.89611 3.96665 4.04612 4.09025 4.14345 4.14843 4.16217 4.22637 4.26607 4.27583 4.30954 4.36061 4.40473 4.52949 4.57213 4.62639 5.07113 5.11564 5.15214 5.21315 5.31343 5.40101 5.66601 5.73389 5.91616 23.55501 23.64807 23.72206 23.82357 23.83102 23.85983 23.87229 23.88729 23.90519 23.94856 23.95303 23.96430 23.99761 24.00326 24.00451 24.01662 24.20517 24.27066 25.12773 49.93292 50.02130 50.04150 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.137522 -0.285677 -0.418847 0.153120 0.261646 -0.074041 -0.666310 -0.270770 -0.434472 -0.401529 0.570508 -0.464231 -0.579331 -0.850505 -0.621482 0.874119 0.439168 0.072591 -0.970238 -0.265478 0.692860 -1.177542 0.184925 0.190319 0.157375 0.155416 0.158450 0.150711 0.158184 0.161349 0.142985 0.236089 0.230078 0.219941 0.157504 0.151445 0.153063 0.149842 0.165267 0.162619 0.182810 0.208247 0.203482 0.200036 0.200398 0.198383 -0.00000 -5.6782 2.5400 -1.8553 6.4912 -158.4525 -130.2119 -130.7329 17.4698 8.8208 -2.4432 -18.6534 9.5872 9.0662 17.4698 8.8208 -2.4432 -217.2886 4.7394 -6.1566 -40.5603 69.3984 23.7342 15.4865 4.3218 12.8802 -3.9471 -9487.1651 -2768.9256 -749.6721 540.1608 180.1156 35.5100 -16.7347 32.1647 20.7009 -2022.8814 -1413.4535 -556.8286 30.8652 85.5193 32.2205 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction Prallethrin_RS CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3904311 RMSD=4.659e-09 Dipole=-1.9128399,-0.458038,-1.6289208 Quadrupole=-7.820434,5.8707789,1.9496551,8.9833773,-14.677201,3.6684251 PG=C01 [X(C19H24O3)] 0 -0.284192808 -0.513561741 1.269234063 0 -1.2847416859 1.3816559288 0.5405717504 0 4.0156938507 -1.0528390152 2.9308733877 0 -3.9017061572 -0.3176854506 0.3463264912 0 -3.1783541593 -0.553360093 -0.9458185171 0 -2.4305898233 -0.7338047092 0.413935409 0 -4.3322410965 1.0762282023 0.7607587177 0 -4.8784832522 -1.3932816727 0.7918012958 0 -2.8270082368 0.5307142649 -1.8980235815 0 -1.3282193122 0.182794964 0.7365229218 0 -2.0582008265 0.3855285172 -2.9880288205 0 0.951482846 0.1968414885 1.5394559768 0 -1.7916786113 1.542464301 -3.9147888934 0 -1.3828400731 -0.9019277262 -3.379812298 0 1.6642640456 -0.4258481838 2.7380879885 0 1.9151266489 0.0451259774 0.3777934706 0 3.1123542434 -0.4150764368 0.7953032868 0 3.0757699376 -0.6809795753 2.2411122585 0 1.5058459931 0.419785989 -1.0005646306 0 4.358200989 -0.6394350037 -0.025696637 0 5.0823317259 0.6024809541 -0.2975420648 0 5.666199665 1.6317739419 -0.5178995587 0 -3.3723117793 -1.516839843 -1.4062017742 0 -2.2392705448 -1.7595726772 0.7024486942 0 -4.4526830261 1.1201901909 1.8478847025 0 -3.6232110165 1.8490859446 0.4732578131 0 -5.3018042865 1.3084286391 0.3078550192 0 -4.5554156243 -2.3911409773 0.4833306723 0 -4.9852895551 -1.391497561 1.8815113325 0 -5.8657798972 -1.2081062821 0.3554799332 0 -3.2374945734 1.5146085116 -1.6937713015 0 0.7199581757 1.2516712529 1.6958984702 0 1.2075836819 -1.3822775852 3.006740791 0 1.6728044054 0.2083872572 3.6259241115 0 -2.1055708751 1.3030508122 -4.9383110353 0 -2.3111146342 2.4507197842 -3.5999262492 0 -0.7172858022 1.759450362 -3.9610104417 0 -1.5138600335 -1.7007679536 -2.6488184941 0 -1.7614068064 -1.2561199076 -4.3467448176 0 -0.3069053945 -0.7374585552 -3.5112137404 0 2.2916942146 0.2288323024 -1.7317122481 0 1.2399031238 1.4816280716 -1.0367293083 0 0.6088462043 -0.1349505223 -1.2930238427 0 5.017260715 -1.3262606513 0.5145165075 0 4.1015740291 -1.1213818219 -0.9743267433 0 6.1866159565 2.5420388253 -0.7107087782 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2842,-.5136,1.2692;-1.2847,1.3817,.5406;4.0157,-1.0528,2.9309;-3.9017,-.3177,.3463;-3.1784,-.5534,-.9458;-2.4306,-.7338,.4139;-4.3322,1.0762,.7608;-4.8785,-1.3933,.7918;-2.827,.5307,-1.898;-1.3282,.1828,.7365;-2.0582,.3855,-2.988;.9515,.1968,1.5395;-1.7917,1.5425,-3.9148;-1.3828,-.9019,-3.3798;1.6643,-.4258,2.7381;1.9151,.0451,.3778;3.1124,-.4151,.7953;3.0758,-.681,2.2411;1.5058,.4198,-1.0006;4.3582,-.6394,-.0257;5.0823,.6025,-.2975;5.6662,1.6318,-.5179;-3.3723,-1.5168,-1.4062;-2.2393,-1.7596,.7024;-4.4527,1.1202,1.8479;-3.6232,1.8491,.4733;-5.3018,1.3084,.3079;-4.5554,-2.3911,.4833;-4.9853,-1.3915,1.8815;-5.8658,-1.2081,.3555;-3.2375,1.5146,-1.6938;.72,1.2517,1.6959;1.2076,-1.3823,3.0067;1.6728,.2084,3.6259;-2.1056,1.3031,-4.9383;-2.3111,2.4507,-3.5999;-.7173,1.7594,-3.961;-1.5139,-1.7008,-2.6488;-1.7614,-1.2561,-4.3467;-.3069,-.7375,-3.5112;2.2917,.2288,-1.7317;1.2399,1.4816,-1.0367;.6088,-.135,-1.293;5.0173,-1.3263,.5145;4.1016,-1.1214,-.9743;6.1866,2.542,-.7107; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Prallethrin_RS CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1787.5572022648 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489160924 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.263603 0.000000 4.641216 6.303564 0.000000 3.738520 3.126339 8.360954 0.000000 3.644751 3.088594 8.187341 1.499473 0.000000 2.321005 2.409186 6.927578 1.530330 1.562256 0.000000 4.378661 3.070671 8.884275 1.516611 2.626675 2.648166 0.000000 4.702058 4.547348 9.154120 1.519687 2.572009 2.563177 2.529392 0.000000 4.193798 3.008228 8.523407 2.629043 1.485044 2.664828 3.103616 3.891718 0.000000 1.363336 1.215547 5.907569 2.650579 2.606760 1.469503 3.134160 3.884771 3.050943 0.000000 4.698910 3.747203 8.602006 3.874396 2.511350 3.600686 4.438663 5.040365 1.341736 3.800824 0.000000 1.450719 2.720709 3.589865 5.024116 4.878006 3.683926 5.412710 6.089005 5.119056 2.417011 5.439845 0.000000 5.777011 4.486990 9.344745 5.105828 3.889747 4.932288 5.341590 6.348146 2.482516 4.868079 1.506127 6.251754 0.000000 4.792858 4.538038 8.306124 4.535431 3.044618 3.939361 5.454942 5.464733 2.516701 4.257208 1.505706 5.554778 2.535429 0.000000 2.441661 4.097900 2.441210 6.059063 6.085916 4.718511 6.490311 6.894309 6.525341 3.651255 6.877753 1.527258 7.751036 6.851292 0.000000 2.437992 3.471594 3.483694 5.828222 5.296573 4.415121 6.343456 6.956548 5.282327 3.266027 5.218426 1.516933 5.865892 5.088526 2.419863 0.000000 3.430866 4.756846 2.404875 7.029090 6.528678 5.565183 7.592574 8.050490 6.589731 4.481027 6.456718 2.365919 7.075767 6.154298 2.423117 1.348872 0.000000 3.501703 5.114720 1.223727 7.239293 7.020462 5.801841 7.756149 8.116528 7.310502 4.733394 7.405337 2.403224 8.156646 7.177939 1.518034 2.312202 1.470512 0.000000 3.037657 3.329816 4.891234 5.621352 4.784531 4.339022 6.133224 6.874551 4.426213 3.332501 4.080884 2.609354 4.541671 3.968911 3.836368 1.485851 2.550099 3.766273 0.000000 4.821256 6.020654 3.004916 8.274539 7.593003 6.803665 8.893020 9.303382 7.516787 5.795897 7.141161 3.841196 7.596495 6.654213 3.865413 2.569054 1.508811 2.604761 3.195035 0.000000 5.700870 6.469094 3.781596 9.053961 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0.000000 5.698373 5.265647 10.212751 2.156506 3.056849 3.468272 2.781039 1.095181 4.163641 4.761224 5.311909 7.060506 6.511462 5.843193 7.936644 7.881218 9.023815 9.153403 7.670056 10.246876 11.116016 11.908579 3.068586 3.684572 3.105653 3.793338 2.579396 1.770020 1.771346 0.000000 4.649179 2.970389 8.977075 2.821432 2.199869 3.185731 2.723117 4.162540 1.085480 3.365322 2.083425 5.453238 2.650298 3.481684 6.887234 5.744586 7.088001 7.756367 4.917159 8.069509 8.485337 8.981769 3.048041 4.178347 3.765047 2.226357 2.882775 4.661713 4.927767 4.303544 0.000000 2.075189 2.317433 4.206876 5.063991 5.043178 3.938464 5.141010 6.257453 5.100689 2.501585 5.514304 1.091212 6.154079 5.901067 2.189051 2.149786 3.051668 3.095520 2.929260 4.447132 4.839995 5.432374 5.833897 4.337230 5.176544 4.551359 6.179928 6.524567 6.290520 7.156757 5.217320 0.000000 2.449284 4.464639 2.828386 5.857986 5.962070 4.514362 6.463617 6.476595 6.632811 3.746150 7.051791 2.170744 8.090566 6.908624 1.093384 3.073998 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4.321387 5.051713 6.719635 7.208329 6.455067 2.316875 6.218591 8.409587 8.550589 1.775012 0.000000 5.719232 4.552909 8.820892 5.745274 4.527398 5.319011 5.985800 7.060064 3.196347 4.992585 2.152303 5.956649 1.097059 2.804227 7.438093 5.356652 6.482070 7.668722 3.937163 6.855794 6.956662 7.253978 4.930546 6.037202 6.935785 5.302374 6.280481 7.191023 7.891729 7.344758 3.398790 5.858680 7.881950 8.104314 1.758054 1.774409 0.000000 4.274655 4.441401 7.882179 4.072545 2.643349 3.340041 5.223045 4.822147 2.695842 3.878506 2.182660 5.217325 3.492624 1.090717 6.383154 4.895557 5.909047 6.783516 4.041301 6.518305 7.371784 8.197555 2.243160 3.429383 6.067522 5.176696 5.669718 4.420185 5.715799 5.311095 3.771164 5.708188 6.284349 7.291920 3.822934 4.333021 3.785431 0.000000 5.854295 5.574131 9.294081 5.242753 3.750721 4.835772 6.175405 6.011625 3.213179 5.300730 2.151559 6.642155 2.831886 1.097143 7.913244 6.126288 7.134533 8.193224 4.967950 7.516738 8.166223 8.841342 3.363002 5.096683 7.159836 6.028353 6.385658 5.694242 7.014479 6.241723 4.110236 6.997123 7.931240 8.803524 2.649104 3.821070 3.214443 1.772553 0.000000 4.785742 4.675872 7.764330 5.289558 3.854914 4.462829 6.143495 6.312319 3.249856 4.464663 2.145194 5.288263 2.750540 1.096336 6.560212 4.546894 5.508299 6.673450 3.305850 5.824230 6.416152 7.088806 3.799372 4.746968 7.025544 5.793454 6.612107 6.061426 7.169137 6.787777 4.118647 5.667901 6.722589 7.466767 3.071723 3.766856 2.570075 1.768737 1.755761 0.000000 4.023931 4.391261 5.133669 6.555542 5.581298 5.275456 7.127904 7.772440 5.130293 4.381561 4.530394 3.535213 4.813043 4.182948 4.560854 2.150713 2.733845 4.150406 1.090228 2.816883 3.159765 3.850828 5.935848 5.514393 7.687305 6.517148 7.936409 7.658563 8.284645 8.541987 5.676847 3.907054 5.120928 5.393302 5.547266 5.441770 4.045556 4.364251 5.046891 3.294399 0.000000 3.408976 2.978541 5.465383 5.620188 4.865228 4.526046 5.868910 7.003091 4.264485 3.380332 3.985786 2.893198 4.180600 4.248548 4.250623 2.126109 3.234178 4.334919 1.095236 3.904469 4.010431 4.459129 5.513606 5.063079 6.391962 5.105386 6.680707 7.134048 7.451443 7.724225 4.525470 2.791143 4.955063 4.852719 5.142609 4.485403 3.529758 4.506627 5.240165 3.666065 1.777291 0.000000 2.739714 3.041027 5.503675 4.802702 3.826030 3.537020 5.486285 6.003389 3.551652 2.823516 3.202668 2.872356 3.930635 2.984921 4.177127 2.128480 3.272176 4.344419 1.094474 3.989772 4.641860 5.412851 4.215690 3.838369 6.087673 4.996645 6.291418 5.908928 6.553697 6.766832 4.204281 3.296775 4.516889 5.044397 4.766972 4.531408 3.530656 2.965779 4.024964 2.474264 1.776728 1.754208 0.000000 5.416224 6.859207 2.629957 8.977387 8.360506 7.472054 9.656385 9.899855 8.414349 6.526228 8.078379 4.461041 8.614522 7.503809 4.122815 3.394500 2.130203 2.677108 4.204067 1.094495 2.093733 3.199527 8.608740 7.271886 9.871313 9.205557 10.652108 9.631774 10.095739 10.884844 9.004891 5.148612 4.552797 4.818858 9.347799 9.214082 7.901707 7.266532 8.341889 6.700742 3.859089 4.955707 4.911267 0.000000 4.963664 6.129642 3.906746 8.151230 7.302110 6.689294 8.886464 9.156122 7.182471 5.840423 6.653465 4.240270 7.104423 5.992772 4.495139 2.823034 2.146861 3.403715 3.018889 1.094545 2.095621 3.199413 7.496791 6.589778 9.282502 8.401874 9.796504 8.870204 9.528896 10.056046 7.831218 4.919025 4.928706 5.369312 7.753689 7.795913 6.359315 5.888354 6.765050 5.100773 2.381675 3.868942 3.643317 1.759861 0.000000 7.424839 7.663770 5.558522 10.538956 9.866075 9.287207 10.721948 11.839793 9.311314 8.008324 8.821209 6.161965 8.655545 8.733939 6.415155 5.066067 4.523681 5.364556 5.147580 3.732843 2.269809 1.066110 10.408233 9.565377 11.034615 9.905285 11.599270 11.880793 12.124512 12.667304 9.530786 6.110741 7.349180 6.680330 9.389786 8.975931 7.670773 9.003056 9.529839 7.795111 4.643683 5.069589 6.214248 4.222832 4.223452 0.000000 C19H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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0.4399082 0.1543455 0.1260493 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 628 RedAO= T EigKep= 1.08D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.38D-07 NBFU= 627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 648 648 648 648 648 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.390431107252 -964.390431107154 0.000000000098 -964.390431107 2 9.601108297049e+02 -5.819603180853e+03 2.107591028376e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0195 308.46 0.0060 0.000 80 82 0.61881 81 82 0.30308 -964.242718902 2 Singlet-A 4.0822 303.72 0.0153 0.000 80 82 -0.29347 81 82 0.63747 3 Singlet-A 5.0395 246.03 0.2627 0.000 79 82 -0.17813 81 83 0.66060 4 Singlet-A 5.1242 241.96 0.0685 0.000 75 82 -0.25486 78 82 -0.26819 79 82 0.55738 81 83 0.17977 5 Singlet-A 5.2455 236.36 0.0349 0.000 75 82 -0.21070 78 82 0.63571 79 82 0.17229 6 Singlet-A 5.3663 231.04 0.0050 0.000 76 82 0.43299 76 83 0.10270 77 82 0.50553 7 Singlet-A 5.5072 225.13 0.3438 0.000 73 82 0.17599 75 82 0.53842 76 82 -0.14096 78 82 0.12000 79 82 0.31871 80 82 -0.11991 8 Singlet-A 5.5658 222.76 0.0021 0.000 75 82 -0.15848 76 82 -0.46731 76 83 -0.12868 77 82 0.46879 9 Singlet-A 5.6032 221.27 0.0145 0.000 81 84 0.64792 81 85 -0.20436 81 86 -0.15589 10 Singlet-A 5.7913 214.09 0.0420 0.000 73 82 -0.12228 75 83 0.23869 76 82 -0.20960 76 83 0.38875 77 83 0.26728 79 83 -0.30392 PT13661.800S Fri Sep 6 05:23:56 2024 -19.17312 -19.12034 -19.11647 -10.30951 -10.26703 -10.24430 -10.21162 -10.20294 -10.19767 -10.19325 -10.18827 -10.18805 -10.18282 -10.17963 -10.17668 -10.17082 -10.16615 -10.15979 -10.15836 -10.15776 -10.15628 -10.15430 -1.11146 -1.05047 -1.02768 -0.88403 -0.87506 -0.80774 -0.80522 -0.76401 -0.74718 -0.73462 -0.71303 -0.69315 -0.68817 -0.68487 -0.67464 -0.63351 -0.58105 -0.56861 -0.55304 -0.54246 -0.52876 -0.52352 -0.50214 -0.49016 -0.47992 -0.47453 -0.47103 -0.46780 -0.45624 -0.44742 -0.44231 -0.43525 -0.42935 -0.42294 -0.41929 -0.41795 -0.40957 -0.40495 -0.39910 -0.39510 -0.38688 -0.38210 -0.37986 -0.37642 -0.37337 -0.36858 -0.36220 -0.35868 -0.35161 -0.32893 -0.31572 -0.30619 -0.29143 -0.28932 -0.28434 -0.28294 -0.27025 -0.26402 -0.23072 -0.06290 -0.01987 -0.00039 0.00975 0.01391 0.01722 0.01869 0.02117 0.02663 0.02751 0.03259 0.03766 0.03910 0.04087 0.04381 0.04671 0.05248 0.05458 0.05768 0.05983 0.06300 0.06451 0.06965 0.07171 0.07220 0.07833 0.08109 0.08463 0.08762 0.08995 0.09368 0.09737 0.09887 0.10526 0.11079 0.11275 0.11429 0.11964 0.12124 0.12333 0.12919 0.13145 0.13418 0.13680 0.13775 0.14343 0.14581 0.14734 0.15199 0.15444 0.15792 0.15843 0.16325 0.16540 0.16772 0.16954 0.17490 0.17991 0.18192 0.18320 0.18401 0.18519 0.19170 0.19529 0.19756 0.20086 0.20162 0.20375 0.20485 0.20807 0.20937 0.21034 0.21558 0.21712 0.21833 0.22372 0.22676 0.22891 0.22963 0.23140 0.23673 0.23848 0.24022 0.24537 0.24912 0.25074 0.25117 0.25363 0.25566 0.25766 0.26155 0.26368 0.26779 0.27270 0.27524 0.27813 0.27904 0.27979 0.28591 0.29448 0.29556 0.29943 0.30275 0.30625 0.30705 0.30852 0.30988 0.31338 0.31712 0.31940 0.32497 0.32624 0.32953 0.33460 0.33564 0.34207 0.34930 0.35272 0.35651 0.36427 0.36550 0.37017 0.37406 0.38048 0.38919 0.39089 0.39658 0.40224 0.41021 0.41595 0.42114 0.42830 0.43890 0.44324 0.44711 0.44829 0.45732 0.45931 0.46759 0.47129 0.47797 0.47950 0.48613 0.49660 0.51307 0.52080 0.52486 0.52863 0.54017 0.54610 0.54827 0.55051 0.56687 0.56884 0.57528 0.57969 0.58131 0.58974 0.59976 0.60014 0.60294 0.60879 0.61459 0.62297 0.62658 0.63133 0.63754 0.64139 0.64510 0.64995 0.65288 0.65908 0.66120 0.66981 0.67372 0.67555 0.68121 0.68432 0.68757 0.69151 0.69243 0.69551 0.69810 0.70215 0.70697 0.71089 0.71223 0.71713 0.72572 0.72727 0.73030 0.73435 0.73723 0.73943 0.74285 0.75182 0.75680 0.75763 0.75933 0.76718 0.77558 0.77742 0.78298 0.78992 0.79388 0.79643 0.80049 0.80972 0.82090 0.83257 0.83605 0.85146 0.86156 0.86684 0.86845 0.88441 0.89395 0.90088 0.91494 0.91647 0.93407 0.93906 0.94485 0.96336 0.96790 0.98067 0.99121 0.99801 1.00907 1.02375 1.03684 1.04371 1.05939 1.06361 1.06799 1.07692 1.08412 1.08915 1.10053 1.11082 1.12623 1.14627 1.15913 1.16217 1.17468 1.18215 1.19832 1.20208 1.21418 1.22086 1.23040 1.24038 1.24315 1.26139 1.26606 1.26889 1.28141 1.28769 1.29782 1.31321 1.31542 1.32575 1.34075 1.36674 1.37431 1.38326 1.39315 1.40187 1.40648 1.41624 1.42099 1.43547 1.43709 1.44921 1.45602 1.46023 1.47139 1.47528 1.48727 1.48870 1.49702 1.50770 1.51620 1.51702 1.52801 1.54411 1.54654 1.54724 1.55201 1.55813 1.57124 1.58923 1.59103 1.59427 1.59933 1.60314 1.60788 1.61499 1.61545 1.62154 1.62384 1.63782 1.64422 1.65075 1.65681 1.66181 1.66973 1.67674 1.68354 1.68553 1.69398 1.69912 1.70545 1.70896 1.71223 1.72295 1.73106 1.74198 1.74588 1.74861 1.75481 1.75694 1.76242 1.76994 1.78554 1.79591 1.79933 1.80250 1.81075 1.83690 1.83973 1.84721 1.85796 1.86165 1.88075 1.88249 1.88907 1.89933 1.90618 1.91493 1.92546 1.93707 1.93877 1.95181 1.97697 1.98477 1.99031 2.00072 2.01162 2.01317 2.02041 2.03320 2.03935 2.04869 2.06281 2.07342 2.08343 2.09996 2.10604 2.10716 2.11154 2.12772 2.14438 2.15483 2.16488 2.17504 2.18807 2.19892 2.20344 2.21167 2.22326 2.23041 2.23676 2.25470 2.28424 2.30730 2.32378 2.33339 2.34124 2.36035 2.36524 2.38731 2.40703 2.42495 2.45461 2.46067 2.46619 2.47418 2.48339 2.48751 2.49018 2.49918 2.50486 2.51362 2.52166 2.53274 2.53485 2.54889 2.55345 2.55752 2.56150 2.56979 2.57325 2.58066 2.58399 2.60907 2.61822 2.62785 2.63243 2.63449 2.64822 2.65578 2.66142 2.66423 2.66681 2.66996 2.68543 2.69083 2.70087 2.71033 2.72371 2.72876 2.73969 2.75126 2.75513 2.77079 2.77584 2.79743 2.80690 2.81172 2.82769 2.83601 2.84557 2.85689 2.86238 2.87750 2.88209 2.88632 2.88964 2.89298 2.90674 2.92017 2.92269 2.93495 2.93756 2.95798 2.97238 2.98199 2.99228 3.00434 3.00961 3.01592 3.02538 3.03314 3.06036 3.07453 3.08241 3.09491 3.11235 3.12812 3.14238 3.14361 3.17435 3.18648 3.20251 3.20580 3.22686 3.23805 3.25509 3.26343 3.29465 3.32074 3.33005 3.35068 3.37568 3.38335 3.39739 3.45916 3.49692 3.52225 3.54721 3.60120 3.61780 3.61973 3.67122 3.68891 3.72836 3.75898 3.77027 3.80072 3.81610 3.82384 3.82520 3.83935 3.84437 3.84938 3.85864 3.86344 3.86504 3.89611 3.96665 4.04612 4.09025 4.14345 4.14843 4.16217 4.22637 4.26607 4.27583 4.30954 4.36061 4.40473 4.52949 4.57213 4.62639 5.07113 5.11564 5.15214 5.21315 5.31343 5.40101 5.66601 5.73389 5.91616 23.55501 23.64807 23.72206 23.82357 23.83102 23.85983 23.87229 23.88729 23.90519 23.94856 23.95303 23.96430 23.99761 24.00326 24.00451 24.01662 24.20517 24.27066 25.12773 49.93292 50.02130 50.04150 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.137522 -0.285677 -0.418847 0.153120 0.261646 -0.074041 -0.666310 -0.270770 -0.434472 -0.401528 0.570508 -0.464231 -0.579331 -0.850505 -0.621482 0.874119 0.439168 0.072591 -0.970238 -0.265479 0.692860 -1.177541 0.184925 0.190319 0.157375 0.155416 0.158450 0.150711 0.158184 0.161349 0.142985 0.236089 0.230078 0.219941 0.157504 0.151445 0.153063 0.149842 0.165267 0.162619 0.182810 0.208247 0.203482 0.200036 0.200398 0.198383 -0.00000 -5.6782 2.5400 -1.8553 6.4912 -158.4525 -130.2119 -130.7329 17.4698 8.8209 -2.4432 -18.6534 9.5872 9.0662 17.4698 8.8209 -2.4432 -217.2885 4.7394 -6.1566 -40.5603 69.3985 23.7343 15.4865 4.3218 12.8802 -3.9471 -9487.1645 -2768.9256 -749.6721 540.1613 180.1161 35.5101 -16.7347 32.1647 20.7009 -2022.8813 -1413.4534 -556.8285 30.8653 85.5193 32.2205 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA ALCAMI 2024-09-06T00:00:00.000 0 Electronic spectrum Prallethrin_RS CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3904311 RMSD=2.982e-09 PG=C01 [X(C19H24O3)] 0 -0.284192808 -0.513561741 1.269234063 0 -1.2847416859 1.3816559288 0.5405717504 0 4.0156938507 -1.0528390152 2.9308733877 0 -3.9017061572 -0.3176854506 0.3463264912 0 -3.1783541593 -0.553360093 -0.9458185171 0 -2.4305898233 -0.7338047092 0.413935409 0 -4.3322410965 1.0762282023 0.7607587177 0 -4.8784832522 -1.3932816727 0.7918012958 0 -2.8270082368 0.5307142649 -1.8980235815 0 -1.3282193122 0.182794964 0.7365229218 0 -2.0582008265 0.3855285172 -2.9880288205 0 0.951482846 0.1968414885 1.5394559768 0 -1.7916786113 1.542464301 -3.9147888934 0 -1.3828400731 -0.9019277262 -3.379812298 0 1.6642640456 -0.4258481838 2.7380879885 0 1.9151266489 0.0451259774 0.3777934706 0 3.1123542434 -0.4150764368 0.7953032868 0 3.0757699376 -0.6809795753 2.2411122585 0 1.5058459931 0.419785989 -1.0005646306 0 4.358200989 -0.6394350037 -0.025696637 0 5.0823317259 0.6024809541 -0.2975420648 0 5.666199665 1.6317739419 -0.5178995587 0 -3.3723117793 -1.516839843 -1.4062017742 0 -2.2392705448 -1.7595726772 0.7024486942 0 -4.4526830261 1.1201901909 1.8478847025 0 -3.6232110165 1.8490859446 0.4732578131 0 -5.3018042865 1.3084286391 0.3078550192 0 -4.5554156243 -2.3911409773 0.4833306723 0 -4.9852895551 -1.391497561 1.8815113325 0 -5.8657798972 -1.2081062821 0.3554799332 0 -3.2374945734 1.5146085116 -1.6937713015 0 0.7199581757 1.2516712529 1.6958984702 0 1.2075836819 -1.3822775852 3.006740791 0 1.6728044054 0.2083872572 3.6259241115 0 -2.1055708751 1.3030508122 -4.9383110353 0 -2.3111146342 2.4507197842 -3.5999262492 0 -0.7172858022 1.759450362 -3.9610104417 0 -1.5138600335 -1.7007679536 -2.6488184941 0 -1.7614068064 -1.2561199076 -4.3467448176 0 -0.3069053945 -0.7374585552 -3.5112137404 0 2.2916942146 0.2288323024 -1.7317122481 0 1.2399031238 1.4816280716 -1.0367293083 0 0.6088462043 -0.1349505223 -1.2930238427 0 5.017260715 -1.3262606513 0.5145165075 0 4.1015740291 -1.1213818219 -0.9743267433 0 6.1866159565 2.5420388253 -0.7107087782 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2842,-.5136,1.2692;-1.2847,1.3817,.5406;4.0157,-1.0528,2.9309;-3.9017,-.3177,.3463;-3.1784,-.5534,-.9458;-2.4306,-.7338,.4139;-4.3322,1.0762,.7608;-4.8785,-1.3933,.7918;-2.827,.5307,-1.898;-1.3282,.1828,.7365;-2.0582,.3855,-2.988;.9515,.1968,1.5395;-1.7917,1.5425,-3.9148;-1.3828,-.9019,-3.3798;1.6643,-.4258,2.7381;1.9151,.0451,.3778;3.1124,-.4151,.7953;3.0758,-.681,2.2411;1.5058,.4198,-1.0006;4.3582,-.6394,-.0257;5.0823,.6025,-.2975;5.6662,1.6318,-.5179;-3.3723,-1.5168,-1.4062;-2.2393,-1.7596,.7024;-4.4527,1.1202,1.8479;-3.6232,1.8491,.4733;-5.3018,1.3084,.3079;-4.5554,-2.3911,.4833;-4.9853,-1.3915,1.8815;-5.8658,-1.2081,.3555;-3.2375,1.5146,-1.6938;.72,1.2517,1.6959;1.2076,-1.3823,3.0067;1.6728,.2084,3.6259;-2.1056,1.3031,-4.9383;-2.3111,2.4507,-3.5999;-.7173,1.7594,-3.961;-1.5139,-1.7008,-2.6488;-1.7614,-1.2561,-4.3467;-.3069,-.7375,-3.5112;2.2917,.2288,-1.7317;1.2399,1.4816,-1.0367;.6088,-.135,-1.293;5.0173,-1.3263,.5145;4.1016,-1.1214,-.9743;6.1866,2.542,-.7107; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Prallethrin_RS CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1206 A 1074 A 1074 1540 1206 81 81 1787.5572022648 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489160924 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.263603 0.000000 4.641216 6.303564 0.000000 3.738520 3.126339 8.360954 0.000000 3.644751 3.088594 8.187341 1.499473 0.000000 2.321005 2.409186 6.927578 1.530330 1.562256 0.000000 4.378661 3.070671 8.884275 1.516611 2.626675 2.648166 0.000000 4.702058 4.547348 9.154120 1.519687 2.572009 2.563177 2.529392 0.000000 4.193798 3.008228 8.523407 2.629043 1.485044 2.664828 3.103616 3.891718 0.000000 1.363336 1.215547 5.907569 2.650579 2.606760 1.469503 3.134160 3.884771 3.050943 0.000000 4.698910 3.747203 8.602006 3.874396 2.511350 3.600686 4.438663 5.040365 1.341736 3.800824 0.000000 1.450719 2.720709 3.589865 5.024116 4.878006 3.683926 5.412710 6.089005 5.119056 2.417011 5.439845 0.000000 5.777011 4.486990 9.344745 5.105828 3.889747 4.932288 5.341590 6.348146 2.482516 4.868079 1.506127 6.251754 0.000000 4.792858 4.538038 8.306124 4.535431 3.044618 3.939361 5.454942 5.464733 2.516701 4.257208 1.505706 5.554778 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0.000000 5.698373 5.265647 10.212751 2.156506 3.056849 3.468272 2.781039 1.095181 4.163641 4.761224 5.311909 7.060506 6.511462 5.843193 7.936644 7.881218 9.023815 9.153403 7.670056 10.246876 11.116016 11.908579 3.068586 3.684572 3.105653 3.793338 2.579396 1.770020 1.771346 0.000000 4.649179 2.970389 8.977075 2.821432 2.199869 3.185731 2.723117 4.162540 1.085480 3.365322 2.083425 5.453238 2.650298 3.481684 6.887234 5.744586 7.088001 7.756367 4.917159 8.069509 8.485337 8.981769 3.048041 4.178347 3.765047 2.226357 2.882775 4.661713 4.927767 4.303544 0.000000 2.075189 2.317433 4.206876 5.063991 5.043178 3.938464 5.141010 6.257453 5.100689 2.501585 5.514304 1.091212 6.154079 5.901067 2.189051 2.149786 3.051668 3.095520 2.929260 4.447132 4.839995 5.432374 5.833897 4.337230 5.176544 4.551359 6.179928 6.524567 6.290520 7.156757 5.217320 0.000000 2.449284 4.464639 2.828386 5.857986 5.962070 4.514362 6.463617 6.476595 6.632811 3.746150 7.051791 2.170744 8.090566 6.908624 1.093384 3.073998 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4.955707 4.911267 0.000000 4.963664 6.129642 3.906746 8.151230 7.302110 6.689294 8.886464 9.156122 7.182471 5.840423 6.653465 4.240270 7.104423 5.992772 4.495139 2.823034 2.146861 3.403715 3.018889 1.094545 2.095621 3.199413 7.496791 6.589778 9.282502 8.401874 9.796504 8.870204 9.528896 10.056046 7.831218 4.919025 4.928706 5.369312 7.753689 7.795913 6.359315 5.888354 6.765050 5.100773 2.381675 3.868942 3.643317 1.759861 0.000000 7.424839 7.663770 5.558522 10.538956 9.866075 9.287207 10.721948 11.839793 9.311314 8.008324 8.821209 6.161965 8.655545 8.733939 6.415155 5.066067 4.523681 5.364556 5.147580 3.732843 2.269809 1.066110 10.408233 9.565377 11.034615 9.905285 11.599270 11.880793 12.124512 12.667304 9.530786 6.110741 7.349180 6.680330 9.389786 8.975931 7.670773 9.003056 9.529839 7.795111 4.643683 5.069589 6.214248 4.222832 4.223452 0.000000 C19H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0709,-1.4056,-.1908;-1.0723,-.4729,1.5259;4.6375,-2.1521,-.5512;-3.6621,-1.2893,-.0234;-3.253,.0321,-.6022;-2.2139,-1.1293,-.4915;-3.9883,-1.4321,1.4508;-4.5097,-2.1915,-.9049;-3.1301,1.2756,.2002;-1.0682,-.963,.4135;-2.6307,2.4387,-.2449;1.3347,-1.2112,.4944;-2.5846,3.6574,.6389;-2.0611,2.6407,-1.624;2.3034,-2.3373,.1398;2.0074,.0611,.0151;3.269,-.1806,-.3966;3.5643,-1.6182,-.3048;1.2933,1.363,.0695;4.2944,.815,-.88;4.9356,1.5384,.2183;5.4522,2.1296,1.1307;-3.5458,.1858,-1.6359;-1.9604,-1.6119,-1.4268;-3.8571,-2.4736,1.7613;-3.3648,-.813,2.0916;-5.036,-1.1627,1.6205;-4.2644,-2.0749,-1.9639;-4.3646,-3.2428,-.6353;-5.5709,-1.9533,-.7758;-3.4843,1.2344,1.2254;1.1436,-1.1501,1.5671;1.9215,-2.9279,-.6974;2.5139,-3.0166,.9673;-3.1239,4.4943,.1782;-3.0195,3.469,1.6234;-1.5495,3.9929,.7789;-2.0204,1.725,-2.2152;-2.6502,3.3815,-2.1787;-1.0439,3.0439,-1.5555;1.8915,2.18,-.3346;1.0248,1.5999,1.1045;.354,1.3031,-.489;5.0604,.2823,-1.4521;3.8283,1.5342,-1.5609;5.9136,2.6514,1.9378; 0.4399082 0.1543455 0.1260493 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1074 RedAO= T EigKep= 1.06D-06 NBF= 1074 NBsUse= 1072 1.00D-06 EigRej= 6.41D-07 NBFU= 1072 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= 1195 1195 1195 1195 1195 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.396811010018 -964.453118082434 -0.056307072416 -964.453164334887 -0.000046252453 -964.453336918833 -0.000172583947 -964.453361288788 -0.000024369954 -964.453365308341 -0.000004019554 -964.453365453665 -0.000000145324 -964.453365484033 -0.000000030368 -964.453365485149 -0.000000001116 -964.453365485304 -0.000000000155 -964.453365485316 -0.000000000012 -964.453365485 11 9.598410119146e+02 -5.819637480090e+03 2.107832211025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321691002 LenY= 11320235360 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT12593S Fri Sep 6 06:15:24 2024 -19.17225 -19.11911 -19.11460 -10.30613 -10.26449 -10.24215 -10.21036 -10.20177 -10.19657 -10.19183 -10.18704 -10.18658 -10.18294 -10.17791 -10.17580 -10.16940 -10.16615 -10.15880 -10.15721 -10.15659 -10.15513 -10.15302 -1.10741 -1.04677 -1.02387 -0.88231 -0.87293 -0.80663 -0.80377 -0.76259 -0.74552 -0.73340 -0.71147 -0.69223 -0.68755 -0.68360 -0.67325 -0.63211 -0.57938 -0.56716 -0.55174 -0.54143 -0.52792 -0.52242 -0.50105 -0.48877 -0.47876 -0.47342 -0.47008 -0.46683 -0.45528 -0.44675 -0.44142 -0.43434 -0.42897 -0.42198 -0.41850 -0.41730 -0.40894 -0.40401 -0.39818 -0.39394 -0.38621 -0.38158 -0.37962 -0.37574 -0.37234 -0.36815 -0.36159 -0.35774 -0.35106 -0.32833 -0.31497 -0.30569 -0.29090 -0.28866 -0.28386 -0.28270 -0.26975 -0.26325 -0.23067 -0.06216 -0.01916 -0.00144 0.00867 0.01274 0.01641 0.01819 0.02026 0.02584 0.02634 0.03131 0.03655 0.03797 0.03951 0.04252 0.04595 0.05176 0.05318 0.05696 0.05833 0.06171 0.06362 0.06835 0.07036 0.07043 0.07693 0.07971 0.08329 0.08610 0.08737 0.09175 0.09504 0.09726 0.10308 0.10877 0.11078 0.11215 0.11717 0.11920 0.12091 0.12688 0.13021 0.13208 0.13436 0.13577 0.14091 0.14330 0.14629 0.14791 0.15295 0.15437 0.15614 0.16008 0.16354 0.16460 0.16788 0.17295 0.17613 0.17820 0.17962 0.17981 0.18119 0.18839 0.19084 0.19301 0.19480 0.19749 0.19881 0.20058 0.20288 0.20395 0.20692 0.20971 0.21194 0.21336 0.21804 0.22122 0.22229 0.22457 0.22621 0.22807 0.22987 0.23277 0.23830 0.24040 0.24239 0.24431 0.24555 0.24824 0.25135 0.25285 0.25571 0.26205 0.26460 0.26561 0.26816 0.26959 0.27060 0.27446 0.28387 0.28614 0.29000 0.29292 0.29536 0.29555 0.29904 0.30064 0.30250 0.30438 0.30676 0.31007 0.31224 0.31622 0.32177 0.32460 0.32864 0.33361 0.33580 0.33915 0.34201 0.34797 0.35059 0.35519 0.35670 0.36046 0.36553 0.37206 0.37612 0.37958 0.38093 0.38405 0.38589 0.38903 0.39314 0.39525 0.39894 0.40280 0.40314 0.40667 0.40952 0.41294 0.41955 0.42251 0.42811 0.42907 0.43373 0.43509 0.44160 0.44551 0.44776 0.45489 0.45721 0.46055 0.46493 0.46878 0.47089 0.47357 0.47870 0.48250 0.48547 0.49057 0.49595 0.50215 0.50400 0.50511 0.51049 0.51547 0.51968 0.52052 0.52179 0.52892 0.53035 0.53692 0.54412 0.54706 0.54817 0.55470 0.55793 0.56056 0.56207 0.56372 0.56839 0.56995 0.57863 0.57948 0.58100 0.58465 0.58844 0.59181 0.59468 0.59960 0.60220 0.60584 0.60843 0.61270 0.61603 0.62174 0.62246 0.62456 0.62786 0.63248 0.63671 0.63942 0.64118 0.64373 0.64934 0.65582 0.65953 0.66060 0.66533 0.66754 0.67368 0.67459 0.67618 0.68039 0.68598 0.69050 0.69647 0.69769 0.70147 0.70625 0.71004 0.71425 0.71581 0.72309 0.72606 0.72669 0.73134 0.73523 0.74102 0.74732 0.75028 0.75486 0.75562 0.76118 0.76473 0.76785 0.77621 0.77998 0.78366 0.78872 0.79339 0.79721 0.80525 0.80563 0.80882 0.81671 0.82478 0.82560 0.82946 0.83161 0.84156 0.84749 0.85278 0.85559 0.86607 0.86716 0.87315 0.87914 0.88208 0.88682 0.89245 0.89504 0.90070 0.90153 0.91023 0.91459 0.92210 0.93051 0.93471 0.93777 0.94607 0.95669 0.96423 0.96979 0.97187 0.97829 0.98751 0.99158 0.99421 1.00084 1.00327 1.00922 1.01326 1.01632 1.02154 1.02890 1.03329 1.04238 1.04579 1.05041 1.05351 1.05816 1.06711 1.07412 1.07567 1.07729 1.07976 1.08849 1.09473 1.10139 1.10704 1.11080 1.11688 1.12094 1.12505 1.12710 1.13520 1.13988 1.14609 1.14932 1.15351 1.15848 1.16084 1.17182 1.17513 1.17647 1.18312 1.18662 1.18997 1.19321 1.19848 1.20194 1.20521 1.20879 1.21452 1.21681 1.22017 1.22471 1.22555 1.22670 1.23044 1.23462 1.24309 1.25464 1.25528 1.26449 1.26770 1.27178 1.27440 1.28398 1.28557 1.28771 1.29647 1.29987 1.31279 1.31539 1.32198 1.32631 1.33191 1.33266 1.33996 1.34452 1.34836 1.35164 1.35560 1.35944 1.36364 1.36691 1.37574 1.37819 1.38409 1.38616 1.39293 1.39987 1.40469 1.40791 1.41080 1.41797 1.42257 1.42729 1.43722 1.43842 1.44010 1.45044 1.45268 1.45440 1.45792 1.46408 1.47034 1.47319 1.47954 1.48211 1.48510 1.49562 1.49836 1.50236 1.50315 1.50919 1.51047 1.51802 1.52041 1.52621 1.53125 1.53914 1.54076 1.54912 1.55217 1.55922 1.56320 1.56842 1.57001 1.58122 1.58244 1.58915 1.59058 1.59493 1.60004 1.60685 1.61139 1.62184 1.62973 1.63082 1.64077 1.64307 1.64918 1.66381 1.66719 1.67519 1.68332 1.68724 1.69119 1.70085 1.70800 1.71535 1.72433 1.72772 1.73314 1.74106 1.75215 1.75802 1.76493 1.77083 1.77884 1.78942 1.79883 1.80229 1.80568 1.81195 1.82081 1.82445 1.82960 1.83900 1.85265 1.85810 1.86443 1.86998 1.87623 1.88198 1.89597 1.89998 1.90740 1.91697 1.92321 1.92686 1.93837 1.94489 1.95833 1.96401 1.97960 1.98391 1.99530 2.00427 2.01106 2.01375 2.02931 2.03624 2.04409 2.05976 2.06651 2.06943 2.07490 2.08067 2.09305 2.10804 2.11383 2.13507 2.13974 2.14492 2.15635 2.15979 2.16204 2.16822 2.18430 2.18689 2.20026 2.21549 2.21794 2.22069 2.22488 2.24155 2.25077 2.25208 2.26837 2.27483 2.28719 2.29143 2.31634 2.31843 2.32885 2.34167 2.34902 2.35606 2.36290 2.37318 2.38612 2.41335 2.41822 2.42984 2.43688 2.45623 2.46742 2.47418 2.49280 2.49632 2.50704 2.54176 2.54852 2.55302 2.56169 2.58260 2.59146 2.61254 2.62052 2.64704 2.65570 2.66662 2.68517 2.69814 2.71524 2.72409 2.73749 2.74873 2.76636 2.77913 2.78518 2.79063 2.79565 2.79670 2.80789 2.81412 2.82881 2.83658 2.84339 2.84844 2.85360 2.87152 2.87649 2.89024 2.90239 2.90644 2.91421 2.91728 2.92561 2.92917 2.93950 2.94226 2.95022 2.95160 2.95692 2.96194 2.97095 2.97412 2.97971 2.98489 2.99364 2.99747 3.00262 3.00842 3.01190 3.01230 3.02564 3.03153 3.04131 3.04680 3.05473 3.06212 3.06589 3.07307 3.07782 3.08271 3.08567 3.09131 3.10006 3.10791 3.11693 3.12424 3.12676 3.12939 3.14009 3.15202 3.15620 3.16962 3.18175 3.18509 3.18970 3.19593 3.19959 3.20503 3.20659 3.21211 3.22466 3.23526 3.24120 3.24724 3.25279 3.25680 3.26171 3.26641 3.26896 3.27422 3.28053 3.28185 3.28852 3.29592 3.30003 3.30708 3.31228 3.31552 3.32388 3.32494 3.33889 3.34634 3.35105 3.35452 3.36399 3.37068 3.37650 3.38670 3.39005 3.40616 3.41324 3.42489 3.43099 3.43594 3.44834 3.45649 3.46231 3.46723 3.47888 3.48895 3.49261 3.50131 3.51571 3.52124 3.52615 3.54618 3.56717 3.57261 3.58262 3.58910 3.59405 3.61369 3.61837 3.63450 3.64287 3.65228 3.65916 3.66484 3.67547 3.68658 3.69736 3.70207 3.71174 3.71798 3.72668 3.73636 3.73899 3.74873 3.76330 3.78150 3.78652 3.79010 3.79538 3.81110 3.82185 3.82521 3.84937 3.85184 3.86193 3.86912 3.87902 3.89445 3.89747 3.91039 3.92556 3.93666 3.94436 3.95372 3.95851 3.96138 3.98029 3.98292 3.98637 3.99335 4.00416 4.01132 4.02511 4.03947 4.04742 4.06272 4.08967 4.09743 4.09902 4.10108 4.11600 4.13191 4.13844 4.15362 4.17597 4.18467 4.19161 4.22971 4.23977 4.25183 4.26340 4.26520 4.28804 4.29487 4.31673 4.32613 4.34891 4.35124 4.35336 4.36090 4.36876 4.36897 4.37182 4.37715 4.38183 4.38809 4.39449 4.40235 4.40349 4.40935 4.41120 4.41879 4.42178 4.43629 4.44621 4.45574 4.46373 4.47665 4.47927 4.49114 4.49446 4.50082 4.50896 4.51123 4.52487 4.53074 4.54331 4.54894 4.56002 4.56122 4.56869 4.57079 4.57784 4.58249 4.59775 4.60651 4.61577 4.62205 4.62325 4.63254 4.64427 4.65741 4.66864 4.67428 4.68143 4.69176 4.70192 4.70333 4.71687 4.72593 4.72760 4.75049 4.77224 4.77443 4.78931 4.80080 4.81240 4.82537 4.83839 4.84559 4.87926 4.89593 4.90209 4.93183 4.97637 4.99330 5.01408 5.03759 5.06861 5.08378 5.10633 5.11574 5.12457 5.15533 5.16844 5.23592 5.26928 5.34265 5.35511 5.37067 5.38334 5.41094 5.45715 5.45995 5.49707 5.50874 5.53271 5.54438 5.55322 5.55569 5.56803 5.60433 5.61229 5.62806 5.65121 5.65756 5.67152 5.68936 5.73952 5.74209 5.75668 5.76249 5.76672 5.78133 5.78539 5.79578 5.80177 5.81237 5.82189 5.82605 5.83237 5.83340 5.84502 5.86303 5.87810 5.88287 5.92094 5.93896 5.97106 6.01703 6.01952 6.03323 6.12029 6.13693 6.19055 6.30682 6.36411 6.39060 6.45184 6.61588 6.63500 6.69448 6.96193 7.01444 7.02239 7.07419 7.10321 7.13282 7.14127 7.15209 7.16674 7.21530 7.21987 7.22543 7.24262 7.26440 7.27302 7.29059 7.30412 7.30782 7.31161 7.33053 7.35301 7.36516 7.36842 7.38517 7.39738 7.40239 7.40399 7.40616 7.41263 7.43125 7.44442 7.45996 7.46905 7.47029 7.48524 7.51468 7.54857 7.57561 7.59221 7.60411 7.62221 7.63463 7.64568 7.65525 7.66521 7.69155 7.70033 7.70714 7.71468 7.72701 7.75868 7.78849 7.79663 7.80942 7.82463 7.84428 7.86793 7.88541 7.92916 7.93770 7.94876 7.99531 8.02462 8.03075 8.05537 8.06241 8.06831 8.07351 8.07976 8.10350 8.11383 8.12378 8.13147 8.13523 8.14515 8.17838 8.19230 8.23848 8.27465 8.27725 8.32182 8.40535 8.41906 8.42854 8.44704 8.49387 8.52503 8.57774 8.61387 8.63440 8.66542 8.71323 8.74506 8.76401 8.91008 9.03445 9.30444 14.40424 14.44066 14.44905 14.47384 14.49006 14.50924 14.62274 14.67017 14.70852 14.80752 14.81825 14.98537 15.04070 15.10235 15.22122 23.99964 24.23301 24.25997 24.32886 24.45156 24.45372 24.46754 24.52444 24.53397 24.58297 24.64263 24.65847 24.71983 24.77717 25.11347 25.18062 25.67232 25.73770 27.02651 50.25557 50.42082 50.52218 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.530167 -0.746367 -0.876443 0.390363 0.308493 -0.300481 -0.584030 -0.329876 -0.752464 0.314382 0.584541 0.581207 -0.564739 -0.637990 -0.193146 0.349073 0.134177 -0.007936 -0.707757 -0.483706 0.119609 -0.205159 0.148016 0.143475 0.147609 0.179707 0.151526 0.150563 0.152927 0.155940 0.138151 0.170878 0.195501 0.174491 0.167117 0.139131 0.165777 0.154250 0.159964 0.174104 0.163939 0.185413 0.298641 0.184169 0.187023 0.250105 -0.00000 -5.6355 2.4938 -1.8985 6.4485 -158.0621 -130.1556 -130.5595 17.3005 8.7375 -2.3671 -18.4697 9.4368 9.0329 17.3005 8.7375 -2.3671 -214.7462 3.8215 -6.1007 -40.0879 69.1595 23.3585 15.9595 4.2072 12.6214 -3.7147 -9465.5740 -2768.7839 -749.1339 530.0985 178.5404 34.3470 -17.0316 31.3969 20.5810 -2021.2777 -1413.5511 -557.1358 30.0111 84.5882 31.7027 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA ALCAMI 2024-09-06T00:00:00.000 0 Single Point Prallethrin_RS CONF10octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.4533655 RMSD=5.320e-09 Dipole=-1.8995898,-0.4790068,-1.6120174 Quadrupole=-7.7456583,5.8679559,1.8777024,8.9011534,-14.5216095,3.6193331 PG=C01 [X(C19H24O3)] 0 -0.284192808 -0.513561741 1.269234063 0 -1.2847416859 1.3816559288 0.5405717504 0 4.0156938507 -1.0528390152 2.9308733877 0 -3.9017061572 -0.3176854506 0.3463264912 0 -3.1783541593 -0.553360093 -0.9458185171 0 -2.4305898233 -0.7338047092 0.413935409 0 -4.3322410965 1.0762282023 0.7607587177 0 -4.8784832522 -1.3932816727 0.7918012958 0 -2.8270082368 0.5307142649 -1.8980235815 0 -1.3282193122 0.182794964 0.7365229218 0 -2.0582008265 0.3855285172 -2.9880288205 0 0.951482846 0.1968414885 1.5394559768 0 -1.7916786113 1.542464301 -3.9147888934 0 -1.3828400731 -0.9019277262 -3.379812298 0 1.6642640456 -0.4258481838 2.7380879885 0 1.9151266489 0.0451259774 0.3777934706 0 3.1123542434 -0.4150764368 0.7953032868 0 3.0757699376 -0.6809795753 2.2411122585 0 1.5058459931 0.419785989 -1.0005646306 0 4.358200989 -0.6394350037 -0.025696637 0 5.0823317259 0.6024809541 -0.2975420648 0 5.666199665 1.6317739419 -0.5178995587 0 -3.3723117793 -1.516839843 -1.4062017742 0 -2.2392705448 -1.7595726772 0.7024486942 0 -4.4526830261 1.1201901909 1.8478847025 0 -3.6232110165 1.8490859446 0.4732578131 0 -5.3018042865 1.3084286391 0.3078550192 0 -4.5554156243 -2.3911409773 0.4833306723 0 -4.9852895551 -1.391497561 1.8815113325 0 -5.8657798972 -1.2081062821 0.3554799332 0 -3.2374945734 1.5146085116 -1.6937713015 0 0.7199581757 1.2516712529 1.6958984702 0 1.2075836819 -1.3822775852 3.006740791 0 1.6728044054 0.2083872572 3.6259241115 0 -2.1055708751 1.3030508122 -4.9383110353 0 -2.3111146342 2.4507197842 -3.5999262492 0 -0.7172858022 1.759450362 -3.9610104417 0 -1.5138600335 -1.7007679536 -2.6488184941 0 -1.7614068064 -1.2561199076 -4.3467448176 0 -0.3069053945 -0.7374585552 -3.5112137404 0 2.2916942146 0.2288323024 -1.7317122481 0 1.2399031238 1.4816280716 -1.0367293083 0 0.6088462043 -0.1349505223 -1.2930238427 0 5.017260715 -1.3262606513 0.5145165075 0 4.1015740291 -1.1213818219 -0.9743267433 0 6.1866159565 2.5420388253 -0.7107087782