Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Prallethrin_RR CONF2 water EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 81 81 628 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H24O3)] C1[X(C19H24O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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:.4085,-.9526,-.1695;-.6146,-.3944,1.7463;4.9171,-1.6116,-.9682;-3.1044,-1.6062,.221;-3.1698,-.1106,.217;-1.8961,-.8039,-.2353;-3.1,-2.3154,1.5523;-3.8086,-2.3911,-.8594;-3.9556,.6567,-.7678;-.672,-.6905,.5745;-4.7249,1.7211,-.5152;1.7115,-.8606,.4123;-5.4622,2.4111,-1.6235;-4.9337,2.3286,.8382;2.6347,-1.9093,-.1916;2.3523,.4644,.0766;3.5689,.2949,-.4627;3.8646,-1.1337,-.5933;1.6774,1.7441,.3931;4.5475,1.3573,-.8652;5.2521,1.9186,.2812;5.8177,2.3916,1.2306;-3.0997,.3299,1.2054;-1.7215,-.8278,-1.3051;-2.6935,-1.712,2.3607;-2.5294,-3.2447,1.5009;-4.1242,-2.5753,1.8257;-4.8672,-2.5057,-.6182;-3.379,-3.391,-.942;-3.7387,-1.9241,-1.8406;-3.8899,.3184,-1.7978;1.6474,-.9719,1.4967;2.1945,-2.3611,-1.0839;2.8813,-2.7163,.4977;-5.1701,3.4623,-1.6926;-5.2802,1.9468,-2.5924;-6.54,2.4031,-1.4418;-4.584,3.3641,.8509;-5.999,2.3621,1.0792;-4.4305,1.7987,1.6442;1.4741,1.8104,1.4638;.7144,1.8161,-.1169;2.274,2.6071,.1048;5.2763,.9424,-1.565;4.0349,2.1607,-1.3993;6.3205,2.8133,2.0715; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476403/Gau-2997712.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476403/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Prallethrin_RR CONF2 water 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 1.3378 1.43 1.2101 1.2152 1.497 1.5205 1.5085 1.5097 1.519 1.4752 1.0845 1.472 1.0842 1.0876 1.0917 1.0916 1.0917 1.0914 1.089 1.3374 1.0861 1.4994 1.4981 1.5221 1.5096 1.0919 1.0932 1.0897 1.093 1.093 1.0927 1.088 1.5085 1.0927 1.0896 1.3415 1.481 1.4647 1.4994 1.0919 1.0921 1.0879 1.458 1.0922 1.0924 1.2021 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 45 119.8073 118.1757 119.8106 120.7037 115.4885 112.861 123.0044 113.6152 119.0348 113.7392 115.5686 122.4389 114.3568 119.8902 116.0335 114.2376 113.3448 111.1144 109.2879 108.1773 107.2549 107.4252 110.4156 110.2927 113.0706 107.5921 107.8364 107.4279 126.465 116.0305 117.5031 123.2415 110.527 126.2292 120.6297 124.9996 114.3706 110.2941 110.6614 110.1205 105.0142 111.06 109.5883 110.9657 112.2703 111.0111 107.9944 106.3236 108.0279 110.4956 110.3368 114.0336 106.2806 107.7491 107.6009 104.2324 111.3835 113.3668 108.8781 111.3878 107.5494 111.3157 121.1622 127.4675 110.0057 127.609 122.3703 125.8792 125.8696 108.2499 110.2927 111.0394 112.2669 106.8432 108.2889 107.9074 112.1524 109.7753 110.2479 109.118 109.1527 106.2118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 38 -1 -1 -2 -2 179.1331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0393 180.2742 180.1524 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 -1.3186 178.1701 145.7957 -98.4419 22.8731 -141.4417 6.2999 3.1294 150.8709 0.7514 146.0044 -140.8452 4.4078 -26.6909 -148.7566 92.8683 43.8763 -78.1894 163.4355 -173.6073 64.327 -54.0481 -82.2042 159.0147 38.7113 -151.3104 89.9085 -30.3949 64.1152 -54.6659 -174.9693 134.1812 -9.6943 -7.3902 -151.2657 137.346 -43.0937 -150.7221 28.8383 -9.825 169.7353 130.8774 -49.6527 -158.8967 20.5733 -14.4129 165.057 179.5275 -0.344 -0.0271 -179.8986 -121.2939 -0.3356 120.6978 58.5905 179.5488 -59.4178 118.9453 -123.8142 -2.5906 -60.9334 56.3072 177.5308 129.8387 12.5938 -108.8676 10.585 -106.6599 131.8787 -107.7896 134.9656 13.5041 -127.1488 55.3471 -8.1413 174.3547 111.2221 -66.282 170.4876 -9.9039 -70.5477 109.0607 47.8873 -132.5042 1.9052 -176.6998 179.2141 0.6092 58.1696 -60.0743 179.0293 -118.9005 122.8556 1.9592 -175.124 5.2675 3.5675 -176.041 77.6807 -160.8425 -44.1725 -100.7672 20.7096 137.3796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1736.1298280158 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= 1.53D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.27D-07 NBFU= 627 Berny optimization. local minimum Step number 27 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00150 0.00194 0.00262 0.00640 0.00732 0.00772 0.00817 0.01031 0.01098 0.01309 0.01367 0.01406 0.01678 0.01839 0.02007 0.02043 0.02169 0.02411 0.02868 0.02872 0.03046 0.03187 0.04122 0.04496 0.04685 0.04828 0.05112 0.05371 0.05567 0.05589 0.05710 0.05885 0.05931 0.06339 0.06424 0.06898 0.07062 0.07181 0.07351 0.07402 0.07462 0.07614 0.07761 0.07867 0.08389 0.09642 0.09810 0.10204 0.11014 0.12365 0.13581 0.15210 0.15887 0.15939 0.15971 0.15994 0.15999 0.16000 0.16000 0.16002 0.16004 0.16010 0.16012 0.16028 0.16032 0.16068 0.16113 0.16197 0.16412 0.16559 0.18349 0.18797 0.22075 0.22774 0.22954 0.23718 0.24293 0.24779 0.24930 0.24998 0.25052 0.25376 0.25696 0.27550 0.28328 0.29206 0.29986 0.30307 0.31034 0.31580 0.31628 0.31897 0.32685 0.32720 0.33003 0.34450 0.34466 0.34480 0.34492 0.34495 0.34532 0.34547 0.34564 0.34593 0.34613 0.34620 0.34640 0.34678 0.34725 0.34823 0.34860 0.34909 0.35011 0.35092 0.35116 0.35178 0.35275 0.35384 0.35494 0.35628 0.36287 0.36770 0.37366 0.37893 0.41464 0.54620 0.55395 0.59860 0.94406 0.98759 1.06349 -1.64092792e-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 2.56870 2.74764 2.30366 2.32053 2.84863 2.90337 2.86520 2.86762 2.90711 2.79526 2.04789 2.77964 2.04577 2.05877 2.06898 2.06849 2.06897 2.06782 2.06099 2.53819 2.05387 2.84932 2.84645 2.88580 2.86532 2.06057 2.07235 2.06436 2.07227 2.07174 2.07188 2.05970 2.86329 2.06521 2.06138 2.55034 2.80627 2.77350 2.84871 2.06951 2.06929 2.05914 2.76576 2.06857 2.06560 2.27535 2.01490 2.07554 2.06069 2.09755 2.09353 2.01578 1.97264 2.15919 1.97517 2.07781 1.96115 2.02618 2.13721 2.00503 2.08102 2.03473 1.99132 1.96384 1.92990 1.90667 1.89143 1.88792 1.88186 1.91908 1.91839 1.96899 1.88282 1.88780 1.88439 2.21267 2.01874 2.05176 2.14537 1.92783 2.20997 2.10722 2.18337 1.99260 1.91868 1.92578 1.89593 1.84015 1.96180 1.92135 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-0.00025 -0.00021 -0.00027 -0.00023 -0.00017 -0.00022 -0.00027 -0.00032 -0.00027 -0.00032 0.00011 0.00005 0.00007 0.00001 0.00042 0.00041 0.00042 0.00047 0.00046 0.00047 0.00002 0.00007 0.00008 0.00013 0.00039 0.00040 0.00038 0.00033 0.00034 0.00031 2.56870 2.74764 2.30366 2.32052 2.84862 2.90337 2.86520 2.86763 2.90712 2.79526 2.04789 2.77964 2.04576 2.05877 2.06898 2.06849 2.06897 2.06782 2.06099 2.53819 2.05387 2.84932 2.84645 2.88579 2.86531 2.06057 2.07235 2.06436 2.07227 2.07174 2.07188 2.05970 2.86330 2.06522 2.06137 2.55034 2.80627 2.77351 2.84869 2.06951 2.06929 2.05914 2.76575 2.06858 2.06560 2.27535 2.01490 2.07553 2.06070 2.09754 2.09354 2.01577 1.97263 2.15919 1.97519 2.07782 1.96115 2.02616 2.13721 2.00504 2.08099 2.03474 1.99133 1.96385 1.92990 1.90667 1.89143 1.88792 1.88185 1.91908 1.91839 1.96900 1.88281 1.88779 1.88438 2.21266 2.01876 2.05176 2.14537 1.92783 2.20997 2.10722 2.18336 1.99260 1.91872 1.92579 1.89592 1.84015 1.96180 1.92131 1.93085 1.95745 1.93143 1.89151 1.85783 1.89137 1.92136 1.92174 1.98642 1.85703 1.88663 1.88572 1.81713 1.93632 1.98434 1.90053 1.93538 1.88858 1.93908 2.10115 2.24248 1.92068 2.23852 2.12386 2.18914 2.19832 1.89572 1.91329 1.92305 1.96207 1.86086 1.90102 1.90065 1.95835 1.90097 1.92488 1.90137 1.90848 1.86739 3.13358 3.14349 3.12756 3.14467 -0.02512 3.11150 2.54727 -1.71360 0.39402 -2.48617 0.12116 0.05107 2.65840 -0.00908 2.53765 -2.46638 0.08035 -0.51415 -2.63189 1.58290 0.71752 -1.40021 2.81458 -3.09275 1.07270 -0.99570 -1.45487 2.75810 0.65404 -2.66841 1.54456 -0.55950 1.11058 -0.95963 -3.06369 2.32370 -0.17962 -0.12996 -2.63328 2.52185 -0.62495 -2.50041 0.63597 -0.07142 3.06496 2.32404 -0.82276 -2.74523 0.39116 -0.22690 2.90949 3.14138 -0.00161 0.00507 -3.13792 -2.11301 0.00109 2.11543 1.02984 -3.13925 -1.02491 2.13619 -2.10495 0.01517 -1.00672 1.03533 -3.12774 2.21743 0.17570 -1.95762 0.14177 -1.89995 2.24991 -1.95158 2.28987 0.15655 -2.18376 0.98813 -0.11282 3.05907 2.00705 -1.10424 3.01416 -0.12935 -1.20258 1.93709 0.87355 -2.26997 0.03125 -3.09344 3.13946 0.01477 1.02604 -1.01665 -3.14010 -2.07944 2.16105 0.03760 -3.07862 0.06491 0.04737 -3.09228 1.61149 -2.56513 -0.52075 -1.51145 0.59512 2.63950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001751 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.209603e-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 1.3593 1.454 1.219 1.228 1.5074 1.5364 1.5162 1.5175 1.5384 1.4792 1.0837 1.4709 1.0826 1.0895 1.0949 1.0946 1.0949 1.0942 1.0906 1.3432 1.0869 1.5078 1.5063 1.5271 1.5163 1.0904 1.0966 1.0924 1.0966 1.0963 1.0964 1.0899 1.5152 1.0929 1.0908 1.3496 1.485 1.4677 1.5075 1.0951 1.095 1.0897 1.4636 1.0946 1.0931 1.2041 1.0662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 118.9194 118.0686 120.1808 119.9505 115.4954 113.024 123.7124 113.1692 119.0497 112.3654 116.0913 122.4532 114.8798 119.2337 116.5812 114.0943 112.52 110.5752 109.2444 108.3707 108.1701 107.8224 109.955 109.9158 112.8149 107.8774 108.1628 107.9673 126.7768 115.6653 117.5572 122.9206 110.4567 126.622 120.7346 125.0977 114.1676 109.9323 110.339 108.6286 105.4328 112.4028 110.085 110.6291 112.1536 110.6629 108.3756 106.4462 108.3678 110.086 110.1072 113.8133 106.3997 108.0961 108.0434 104.1149 110.9461 113.6908 108.8963 110.8858 108.207 111.1016 120.3877 128.4837 110.0471 128.2573 121.6885 125.4281 125.9543 108.6175 109.6235 110.183 112.4183 106.6184 108.9206 108.8995 112.2041 108.9173 110.2876 108.941 109.3479 106.9948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 -1 -1 -2 179.5401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.11 179.1955 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 -1.4435 178.2724 145.9599 -98.1715 22.5891 -142.448 6.9414 2.9256 152.315 -0.5163 145.3978 -141.31 4.6041 -29.4671 -150.8039 90.6856 41.1015 -80.2354 161.2542 -177.2105 61.4526 -57.0578 -83.3656 158.0201 37.4658 -152.896 88.4898 -32.0646 63.6242 -54.9901 -175.5445 133.1385 -10.2926 -7.4459 -150.8769 144.4862 -35.8128 -143.2686 36.4325 -4.0977 175.6034 133.1499 -47.1473 -157.2962 22.4066 -13.0051 166.6976 179.9869 -0.0944 0.2909 -179.7905 -121.0751 0.0537 121.1964 58.9978 -179.8733 -58.7306 122.3898 -120.6096 0.8638 -57.6869 59.3138 -179.2128 127.032 10.0429 -112.1862 8.1073 -108.8819 128.8891 -111.836 131.1749 8.9458 -125.103 56.6304 -6.4496 175.2838 115.0112 -63.2555 172.7085 -7.3989 -68.8871 111.0055 50.0658 -130.0416 1.7841 -177.2441 179.874 0.8457 58.7635 -58.273 -179.9386 -119.1706 123.7929 2.1273 -176.3933 3.7147 2.7099 -177.182 92.3088 -146.9942 -29.8586 -86.6184 34.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0454868871 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.4085,-.9526,-.1695;-.6146,-.3944,1.7463;4.9171,-1.6116,-.9682;-3.1044,-1.6062,.221;-3.1698,-.1106,.217;-1.8961,-.8039,-.2353;-3.1,-2.3154,1.5523;-3.8086,-2.3911,-.8594;-3.9556,.6567,-.7678;-.672,-.6905,.5744;-4.7249,1.7211,-.5152;1.7115,-.8606,.4123;-5.4622,2.4111,-1.6235;-4.9337,2.3286,.8382;2.6346,-1.9093,-.1916;2.3523,.4644,.0766;3.5689,.2949,-.4627;3.8646,-1.1337,-.5933;1.6774,1.7441,.3931;4.5475,1.3573,-.8652;5.2521,1.9186,.2812;5.8177,2.3916,1.2306;-3.0997,.3299,1.2055;-1.7215,-.8278,-1.3051;-2.6935,-1.712,2.3607;-2.5294,-3.2447,1.5009;-4.1242,-2.5754,1.8257;-4.8672,-2.5057,-.6182;-3.379,-3.391,-.942;-3.7387,-1.9241,-1.8406;-3.8899,.3184,-1.7978;1.6474,-.9719,1.4967;2.1945,-2.3611,-1.0839;2.8813,-2.7164,.4977;-5.1701,3.4623,-1.6926;-5.2802,1.9468,-2.5924;-6.54,2.4031,-1.4417;-4.584,3.3641,.8509;-5.999,2.3621,1.0792;-4.4305,1.7987,1.6442;1.4741,1.8104,1.4638;.7144,1.8161,-.1169;2.274,2.6071,.1048;5.2763,.9424,-1.565;4.0349,2.1607,-1.3993;6.3205,2.8133,2.0716; 0.000000 2.242519 0.000000 4.625945 6.280902 0.000000 3.594443 3.161375 8.109122 0.000000 3.696265 2.991379 8.309916 1.496983 0.000000 2.310341 2.395147 6.899933 1.520456 1.518992 0.000000 4.139000 3.147235 8.433339 1.508466 2.578549 2.632381 0.000000 4.508824 4.580242 8.761138 1.509707 2.601390 2.562538 2.514789 0.000000 4.689739 4.311394 9.160288 2.612053 1.475168 2.580413 3.866284 3.052702 0.000000 1.337813 1.210090 5.870795 2.622927 2.588972 1.472029 3.080803 3.845284 3.794567 0.000000 5.798327 5.146311 10.211812 3.773463 2.511949 3.802137 4.817496 4.227112 1.337405 4.840387 0.000000 1.429952 2.721701 3.570101 4.877005 4.942393 3.665693 5.154254 5.867843 5.984244 2.395070 6.996637 0.000000 6.920594 6.536542 11.150902 5.010037 3.873262 4.998086 6.164913 5.136130 2.465809 6.115349 1.499401 8.143160 0.000000 6.349918 5.185963 10.762290 4.382964 3.073684 4.493565 5.043770 5.140398 2.516201 5.229424 1.498086 7.383165 2.519170 0.000000 2.423105 4.075330 2.429239 5.761804 6.090431 4.663851 6.007653 6.495670 7.095652 3.606435 8.212686 1.522119 9.288498 8.735035 0.000000 2.418021 3.511114 3.461125 5.838116 5.553722 4.444641 6.295409 6.854726 6.367152 3.275401 7.212305 1.509558 8.230912 7.559219 2.405433 0.000000 3.410348 4.780864 2.389130 6.972411 6.785015 5.579030 7.439623 7.861329 7.539453 4.475752 8.415769 2.356001 9.348162 8.838734 2.409362 1.341527 0.000000 3.486667 5.107202 1.215197 7.032264 7.154395 5.781220 7.382754 7.780120 8.024471 4.705408 9.051859 2.391993 10.030807 9.562795 1.508550 2.299902 1.464712 0.000000 3.032997 3.414363 4.858966 5.841223 5.192923 4.433647 6.375507 6.983242 5.853348 3.388264 6.466504 2.604989 7.448914 6.651830 3.821772 1.481022 2.531866 3.746799 0.000000 4.790713 6.044480 2.993630 8.277276 7.929831 6.825506 8.821390 9.158365 8.532529 5.788751 9.286179 3.820198 10.093593 9.681861 3.844958 2.550140 1.499447 2.597196 3.157567 0.000000 5.648655 6.474157 3.759700 9.069650 8.663142 7.666516 9.449846 10.098089 9.352852 6.479877 10.010745 4.502970 10.893494 10.209292 4.661276 3.250437 2.454114 3.464991 3.580704 1.457968 0.000000 6.511819 7.028695 4.655273 9.828826 9.384238 8.477213 10.088849 10.950312 10.125348 7.214360 10.707256 5.301639 11.635478 10.758790 5.536500 4.129761 3.510038 4.423684 4.273510 2.659997 1.202111 0.000000 3.980302 2.644376 8.530102 2.172041 1.084488 2.193124 2.667948 3.488578 2.175582 2.707939 2.745442 5.019327 4.232766 2.737425 6.312556 5.569253 6.874164 7.340203 5.047835 7.988896 8.551643 9.152673 0.000000 2.417004 3.274795 6.693149 2.201628 2.220050 1.084248 3.503987 2.645530 2.735693 2.157054 4.017700 3.838719 4.958385 4.987534 4.624407 4.491624 5.473434 5.639529 4.588149 6.653436 7.660924 8.581022 3.089127 0.000000 4.074467 2.536822 8.307391 2.181398 2.717840 2.863499 1.087579 3.474716 4.121997 2.884532 4.917649 4.891351 6.367085 4.864465 5.911226 5.950963 7.156623 7.215902 5.909435 8.500551 8.979892 9.516199 2.380932 3.894193 0.000000 4.083595 3.442583 8.013357 2.157268 3.446917 3.061598 1.091723 2.817135 4.733108 3.291254 5.791778 4.985455 7.095958 6.105938 5.596029 6.294244 7.319472 7.051637 6.619196 8.766999 9.418058 10.075536 3.631895 3.790544 1.765074 0.000000 5.211557 4.132881 9.512120 2.134185 3.094185 3.514339 1.091559 2.709878 4.147378 4.127495 4.929522 6.244538 6.209070 5.067507 7.084909 7.365141 8.524098 8.470635 7.373599 9.894763 10.511772 11.129603 3.142464 4.316183 1.754595 1.759853 0.000000 5.517822 5.304093 9.831255 2.149616 3.052073 3.445317 2.805432 1.091697 3.294533 4.724059 4.230476 6.859114 5.053719 5.049425 7.537563 7.837437 8.890195 8.838937 7.868654 10.179396 11.080765 11.898288 3.806668 3.630791 3.772114 3.240710 2.555341 0.000000 4.570284 4.883490 8.484790 2.147849 3.485328 3.064551 2.730576 1.091398 4.092234 4.113351 5.303510 5.843810 6.202334 6.188717 6.238752 6.982065 7.879665 7.595158 7.329326 9.240210 10.207028 11.078721 4.305167 3.073940 3.767819 2.590546 2.980062 1.761582 0.000000 4.575581 4.996635 8.705293 2.180253 2.801037 2.688346 3.474623 1.088957 2.803235 4.093759 4.002074 5.992639 4.670262 5.166176 6.583263 6.817732 7.760450 7.745399 6.912286 8.965522 10.005162 10.926272 3.842822 2.357523 4.334565 3.791133 3.743647 1.762355 1.757525 0.000000 4.769005 4.878175 9.054117 2.897687 2.182184 2.770626 4.334067 2.868604 1.086088 4.123151 2.076005 6.135999 2.623325 3.475442 7.079035 6.519239 7.577448 7.980740 6.150428 8.552148 9.511024 10.378237 3.105483 2.501779 4.779841 5.042704 4.643144 3.212822 3.841011 2.247997 0.000000 2.076385 2.347863 4.144342 4.960740 5.058101 3.947676 4.934102 6.110087 6.258922 2.511838 7.204612 1.091950 8.469206 7.391761 2.168807 2.139246 3.022614 3.051238 2.931869 4.406186 4.777708 5.364327 4.930936 4.384041 4.487502 4.755137 5.999254 7.018887 6.087951 6.407363 6.571170 0.000000 2.451505 4.446303 2.826205 5.509175 5.960927 4.458524 5.914682 6.007434 6.857972 3.709205 8.054018 2.173404 9.038349 8.746441 1.092699 3.058621 3.054408 2.129883 4.393404 4.405797 5.433966 6.408816 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3.488987 1.090630 2.830256 4.118936 4.068722 6.070018 4.733699 5.266290 6.679305 6.895590 7.836395 7.817106 6.966532 9.045820 10.203918 11.201648 3.853123 2.395913 4.340292 3.785006 3.774555 1.769918 1.767234 0.000000 4.846181 4.930607 9.132589 2.881802 2.182171 2.814545 4.320504 2.840531 1.086861 4.173685 2.082317 6.235802 2.637589 3.489603 7.186859 6.626147 7.677086 8.066624 6.247424 8.661424 9.808800 10.802742 3.113881 2.579903 4.773573 5.025522 4.608385 3.175693 3.820941 2.219316 0.000000 2.077484 2.325199 4.219184 4.968256 5.051707 3.938515 4.926779 6.129758 6.248336 2.502576 7.131081 1.090405 8.420355 7.241180 2.188662 2.150253 3.061474 3.102205 2.913542 4.459410 4.909509 5.534876 4.890499 4.373006 4.411986 4.794724 5.985446 7.031073 6.099871 6.436222 6.622283 0.000000 2.446925 4.445476 2.825999 5.564232 5.994871 4.477897 5.958087 6.082971 6.892408 3.719105 8.026870 2.172467 9.032564 8.651836 1.092862 3.087360 3.082098 2.136045 4.421817 4.439746 5.391486 6.314291 6.362509 4.227531 5.980018 5.529586 7.021940 7.153368 5.739991 6.085870 6.787233 2.976128 0.000000 3.155040 4.417516 2.752033 6.205279 6.675197 5.266936 6.192215 6.963403 7.802392 4.149478 8.876952 2.204677 10.050274 9.252483 1.090835 3.252521 3.229010 2.159677 4.618570 4.599553 5.093366 5.740947 6.791809 5.349933 5.986514 5.678353 7.250859 7.958111 6.587119 7.199280 7.899002 2.386123 1.768964 0.000000 7.192585 6.876020 11.137076 5.835809 4.535723 5.555036 7.011058 6.127605 3.204503 6.481269 2.154339 8.308551 1.096639 2.791646 9.503130 8.149119 9.201615 10.034508 7.211198 9.775029 10.801202 11.710306 4.788029 5.483614 7.094989 7.937281 7.152055 6.189951 7.172698 5.599137 3.407030 8.642562 9.319296 10.336124 0.000000 6.856758 6.821673 10.917292 5.054756 4.088043 4.989815 6.369435 4.940006 2.610070 6.204725 2.170031 8.153385 1.092411 3.482307 9.176855 8.245724 9.259238 9.861567 7.588145 9.999430 11.151815 12.144644 4.694505 4.739494 6.719424 7.189017 6.457964 4.950895 5.946241 4.263713 2.297874 8.565145 8.810220 9.978073 1.775188 0.000000 7.813146 7.269712 12.090158 5.613542 4.536793 5.805057 6.653566 5.693575 3.205515 6.921698 2.154732 9.045707 1.096599 2.790130 10.223994 9.147130 10.280696 10.964670 8.314299 11.030273 12.050684 12.947470 4.814309 5.855419 6.872881 7.617037 6.529812 5.448195 6.773448 5.296725 3.410870 9.275360 9.983674 10.950927 1.756724 1.775069 0.000000 6.567478 5.515335 10.654757 5.325745 3.861456 5.074218 6.065674 6.185043 3.244898 5.580866 2.145932 7.452586 2.772848 1.096316 8.866961 7.314677 8.539179 9.458798 6.181552 9.187329 9.944253 10.670304 3.490509 5.479057 5.780211 7.093729 6.219528 6.259825 7.211608 6.069523 4.117662 7.483067 8.955003 9.557157 2.584311 3.779078 3.118114 0.000000 7.222241 5.977284 11.628518 5.061406 3.844806 5.327917 5.626284 5.738648 3.235949 6.066249 2.146257 8.246339 2.785546 1.096392 9.615062 8.394893 9.675357 10.421540 7.423857 10.498260 11.273664 11.999384 3.506563 5.834829 5.481974 6.710636 5.471422 5.512359 6.796608 5.778044 4.113172 8.184347 9.624586 10.197021 3.141051 3.787232 2.596559 1.755767 0.000000 5.710353 4.280067 10.068790 4.027881 2.715485 4.055972 4.483101 5.086413 2.720576 4.511173 2.186915 6.618752 3.493164 1.089946 8.035311 6.798229 8.113700 8.847801 5.856595 9.000543 9.706069 10.395922 2.040775 4.742068 4.120624 5.540282 4.595170 5.129330 6.049828 5.256928 3.796319 6.479127 8.151155 8.576129 3.797190 4.337175 3.802587 1.769804 1.769276 0.000000 3.401757 3.037581 5.458833 5.861306 5.186013 4.616000 6.137491 7.175916 5.994311 3.424807 6.414765 2.870340 7.567381 6.215197 4.229285 2.120597 3.239245 4.323427 1.095136 3.930356 4.263136 4.850317 4.776427 5.027205 5.444633 6.466457 7.071880 7.976412 7.534824 7.271636 6.564152 2.753899 4.947264 4.811432 7.460006 7.928469 8.447778 6.061519 7.226344 5.568681 0.000000 2.754318 3.106462 5.505050 5.100392 4.290716 3.666546 5.794426 6.217614 4.808296 2.890334 5.290512 2.875617 6.278787 5.432010 4.186392 2.127540 3.268721 4.342632 1.095021 3.986979 4.844354 5.729263 4.191870 3.789526 5.359785 6.193610 6.727214 7.066120 6.663872 6.086703 5.203456 3.288787 4.544843 5.044250 6.157452 6.494249 7.256542 5.282106 6.516210 5.026924 1.756225 0.000000 4.034333 4.455914 5.140113 6.828618 6.048989 5.394151 7.402191 7.955683 6.536798 4.439614 6.892691 3.532188 7.779424 6.886618 4.565456 2.151005 2.741113 4.153662 1.089652 2.835364 3.418494 4.225351 5.854640 5.472378 6.865574 7.720768 8.359405 8.826982 8.332958 7.816814 6.922008 3.890008 5.150389 5.377781 7.491399 8.025809 8.758105 6.549318 7.954578 6.481378 1.777794 1.777465 0.000000 5.333585 6.870445 2.723885 8.881080 8.585704 7.405144 9.485925 9.645693 9.105975 6.475732 9.790801 4.447578 10.536485 10.171350 4.139569 3.363803 2.130883 2.724720 4.151802 1.094640 2.092927 3.198956 8.717018 7.098792 9.190298 9.408036 10.561966 10.696567 9.657129 9.389782 9.118282 5.183448 4.533712 4.874627 10.335725 10.450195 11.605761 9.968332 11.265361 9.817769 4.952943 4.803949 3.804014 0.000000 4.962331 6.119248 3.983594 8.275396 7.712802 6.762509 8.929567 9.186051 8.139906 5.847272 8.640106 4.218589 9.371131 8.872800 4.529023 2.774819 2.147076 3.452132 2.920058 1.093068 2.096874 3.202415 7.726007 6.562468 8.532618 9.048665 9.961266 10.170558 9.388141 8.925222 8.285426 4.862237 5.019260 5.375453 9.064826 9.415597 10.420361 8.549685 9.962920 8.551627 3.748422 3.571525 2.259349 1.758545 0.000000 7.561677 8.041760 5.162957 10.930463 10.548122 9.615090 11.061421 12.077761 11.347121 8.295078 11.830435 6.235696 12.823445 11.688629 6.275000 5.227721 4.515432 5.148375 5.528650 3.733803 2.270299 1.066237 10.249620 9.752058 10.397528 11.022965 12.084195 13.022726 12.133336 12.118091 11.717248 6.234436 7.202528 6.451104 12.557881 13.054632 13.782068 11.382600 12.704566 11.082301 5.541301 6.599107 5.074006 4.222828 4.226376 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:.4765,-.9687,-.2619;-.5425,-.5727,1.723;4.979,-1.4781,-1.2181;-3.0712,-1.6614,.1516;-3.1216,-.1573,.2378;-1.8457,-.8422,-.2815;-3.0357,-2.4494,1.4465;-3.7999,-2.3865,-.9646;-3.9069,.692,-.6842;-.6162,-.7756,.5232;-4.5507,1.8302,-.3775;1.7972,-.9019,.3425;-5.3146,2.5914,-1.4313;-4.5921,2.4603,.9901;2.7358,-1.8898,-.3468;2.4124,.4651,.1149;3.6214,.3616,-.476;3.9304,-1.0476,-.7459;1.7051,1.6913,.5636;4.5878,1.4649,-.824;5.5601,1.7055,.2431;6.3509,1.8937,1.1314;-3.0069,.216,1.2487;-1.6769,-.8056,-1.3502;-2.5535,-1.9014,2.2553;-2.5043,-3.3963,1.3064;-4.0597,-2.6824,1.7552;-4.8528,-2.5223,-.6969;-3.3608,-3.3775,-1.1142;-3.7568,-1.8525,-1.9145;-3.9552,.3489,-1.7143;1.7014,-1.0962,1.4112;2.2758,-2.3015,-1.2487;3.0414,-2.7212,.2898;-4.9226,3.6106,-1.532;-5.2646,2.1051,-2.4082;-6.3694,2.691,-1.1484;-4.1988,3.4827,.9456;-5.6292,2.5423,1.336;-4.027,1.9126,1.7442;1.5343,1.6427,1.6443;.7183,1.7519,.0929;2.2618,2.5996,.3344;5.124,1.1917,-1.7383;4.0461,2.3904,-1.0357;7.053,2.062,1.916; 0.4901549 0.1174808 0.1045363 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= 645 642 645 645 645 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= 1.71D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.52D-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= 643 643 643 643 643 MxSgAt= 46 MxSgA2= 46. 1 -2.45837569e+00 8.56547510e-01 -3.48245039e-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 0.001503837 -0.004243664 -0.011729227 0.000385796 0.003262406 0.015546825 0.016017929 -0.008475418 -0.005653249 -0.003405739 -0.005637540 0.001329716 -0.005119771 0.007094511 0.002999389 0.007808985 0.000366214 -0.004763732 0.000019888 -0.001609807 0.004075083 -0.001485610 -0.002274465 -0.003709788 0.001705407 -0.001542053 -0.002074513 -0.010941045 0.000442774 -0.005974411 -0.000797300 0.001312397 -0.000174495 0.008265766 -0.000289806 0.005091255 -0.001504799 0.001266508 -0.003085752 0.000008679 0.000702969 0.003770060 -0.000718759 -0.005736755 0.000976499 -0.003956229 0.003517294 0.002256691 0.002814240 -0.001560030 -0.002205383 -0.011355106 0.006972287 0.002909881 -0.000533329 0.003484907 -0.000329254 0.002056252 0.002190859 -0.002165894 0.000439299 0.001172733 -0.000899966 0.002200417 0.001521395 0.003563422 0.001220825 -0.000721662 -0.000343591 0.001192950 0.000042834 0.001106796 0.001852473 0.001812510 0.000149900 0.001375369 -0.001758259 -0.000605105 -0.002284078 -0.000513340 -0.000004821 -0.002049174 0.000025754 0.000990009 0.001120112 -0.001932123 0.000416731 0.000188321 0.001065670 -0.000894533 0.000180435 -0.000681703 -0.000383153 -0.002385455 0.000503136 -0.000433320 -0.000640021 0.000914005 -0.000626250 0.001058076 -0.000626591 0.000474435 0.000740289 0.002335349 0.000338968 0.000509245 -0.001065629 -0.001596464 -0.002360408 -0.000004242 0.000875445 0.000622452 0.002361208 -0.000493633 -0.002456285 0.000067511 0.000095265 0.000951727 -0.001036492 0.000830788 -0.000669275 -0.000875277 0.002035738 -0.002212455 -0.001576024 -0.000532248 0.001373649 0.000822692 -0.000535109 0.000602323 -0.001815962 -0.000340092 -0.001160626 0.001036961 -0.000031177 -0.000179277 -0.000318041 -0.000247737 0.016017929 0.003541845 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -964.383577412298 -964.383577806442 -0.000000394145 -964.383577807693 -0.000000001251 -964.383577810499 -0.000000002805 -964.383577810748 -0.000000000250 -964.383577810885 -0.000000000137 -964.383577810914 -0.000000000029 -964.383577810889 0.000000000025 -964.383577811 8 9.601052892232e+02 -5.700151559752e+03 2.047807017609e+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) PT89114.900S Fri Sep 6 09:46:23 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 0.164265 -0.351680 -0.450545 0.330192 0.648531 -0.043395 -0.588323 -0.607074 -0.232032 -0.497044 0.142191 -0.497538 -0.643151 -0.782366 -0.629882 0.587804 0.655554 0.082874 -0.744241 -0.374590 0.731316 -1.181666 0.165987 0.187280 0.158219 0.158675 0.160689 0.157973 0.161266 0.152063 0.139097 0.236691 0.235411 0.223140 0.157125 0.149562 0.159805 0.164502 0.163018 0.150289 0.202292 0.196957 0.182370 0.199693 0.213746 0.204951 -0.00000 -19.17722 -19.12401 -19.12165 -10.31460 -10.27021 -10.24557 -10.21331 -10.20295 -10.19898 -10.19450 -10.18768 -10.18496 -10.18425 -10.18000 -10.17619 -10.17031 -10.16731 -10.16119 -10.15655 -10.15567 -10.15511 -10.15487 -1.11479 -1.05282 -1.03135 -0.88556 -0.87659 -0.80771 -0.80557 -0.76501 -0.74804 -0.73597 -0.71508 -0.69178 -0.68676 -0.68524 -0.67591 -0.63279 -0.58038 -0.57021 -0.55566 -0.54355 -0.53580 -0.52411 -0.50137 -0.49449 -0.48197 -0.47825 -0.47115 -0.46633 -0.45802 -0.45240 -0.43977 -0.43032 -0.42795 -0.42405 -0.42050 -0.41872 -0.40575 -0.40399 -0.39750 -0.39640 -0.38836 -0.38153 -0.37853 -0.37780 -0.37517 -0.36762 -0.36298 -0.36002 -0.35150 -0.32754 -0.32047 -0.31702 -0.29780 -0.29175 -0.28446 -0.28187 -0.27301 -0.26775 -0.22751 -0.06513 -0.01854 0.00147 0.00956 0.01547 0.01726 0.01786 0.02111 0.02427 0.02944 0.03146 0.03556 0.04037 0.04281 0.04426 0.04921 0.05059 0.05367 0.05806 0.05981 0.06043 0.06521 0.06700 0.07115 0.07262 0.07739 0.07953 0.08196 0.08418 0.08822 0.09251 0.09419 0.09743 0.10331 0.10574 0.10852 0.11032 0.11571 0.11743 0.12019 0.12494 0.12820 0.13148 0.13408 0.13685 0.14138 0.14259 0.14521 0.14783 0.15062 0.15125 0.15568 0.15721 0.16016 0.16586 0.16883 0.17337 0.17599 0.17920 0.18199 0.18387 0.18441 0.18514 0.19116 0.19605 0.19748 0.19849 0.20024 0.20412 0.20511 0.20773 0.20936 0.21321 0.21479 0.21965 0.22055 0.22367 0.22726 0.22921 0.23199 0.23269 0.23860 0.24132 0.24308 0.24703 0.24933 0.24986 0.25149 0.25485 0.25520 0.25728 0.26416 0.26775 0.27000 0.27095 0.27538 0.27609 0.28008 0.28602 0.28738 0.28823 0.29218 0.29420 0.29569 0.29705 0.30321 0.30946 0.31119 0.31260 0.31543 0.31875 0.32217 0.32783 0.33068 0.33597 0.33852 0.34619 0.35225 0.35753 0.36004 0.36234 0.36708 0.37495 0.37823 0.38573 0.39172 0.39467 0.39762 0.40565 0.40802 0.42221 0.42580 0.43035 0.43539 0.44336 0.44989 0.45188 0.45792 0.46102 0.46638 0.47677 0.47871 0.48896 0.49605 0.50710 0.51693 0.51876 0.52456 0.53090 0.54098 0.54626 0.55621 0.56388 0.56603 0.57004 0.57328 0.58171 0.58629 0.58901 0.59524 0.60316 0.60731 0.61185 0.61869 0.61976 0.62690 0.62723 0.63200 0.63849 0.64106 0.64874 0.65327 0.65504 0.66089 0.66554 0.66760 0.66930 0.67442 0.67700 0.68457 0.68665 0.69090 0.69297 0.69795 0.70026 0.70399 0.70860 0.71297 0.72018 0.72221 0.72645 0.73089 0.73386 0.73460 0.73907 0.74189 0.74758 0.74811 0.75070 0.75927 0.76343 0.77044 0.77486 0.78375 0.78723 0.78952 0.79460 0.79913 0.81459 0.82149 0.82777 0.84146 0.84864 0.85286 0.85766 0.86713 0.88465 0.89088 0.90540 0.91314 0.92195 0.93022 0.93149 0.95026 0.95913 0.97221 0.98642 0.99581 1.00538 1.01397 1.02326 1.03282 1.04255 1.05007 1.06284 1.07401 1.08533 1.09413 1.09500 1.10321 1.11370 1.13842 1.14614 1.15472 1.16483 1.16964 1.18152 1.19376 1.20371 1.21349 1.21622 1.22911 1.23174 1.24961 1.25589 1.26646 1.27187 1.29030 1.29682 1.31556 1.32259 1.32723 1.34740 1.35881 1.36170 1.37877 1.38277 1.38657 1.39979 1.40922 1.41977 1.42580 1.43500 1.45087 1.45781 1.46529 1.47190 1.47257 1.47559 1.48255 1.49437 1.49662 1.50288 1.51251 1.51644 1.52256 1.53628 1.54758 1.55215 1.55772 1.56104 1.57042 1.58640 1.58935 1.59337 1.59767 1.60137 1.60762 1.61133 1.61642 1.61969 1.62412 1.63409 1.64586 1.64961 1.65646 1.66446 1.66931 1.67218 1.68847 1.69265 1.69488 1.70053 1.70763 1.70958 1.71825 1.72198 1.73178 1.73340 1.74522 1.75243 1.75675 1.75889 1.76232 1.76730 1.78592 1.78649 1.79119 1.80661 1.83119 1.83401 1.83866 1.84365 1.85818 1.86712 1.87593 1.89085 1.89923 1.90337 1.90780 1.91179 1.92918 1.93860 1.96301 1.97032 1.97384 1.97876 2.00368 2.00614 2.01163 2.01474 2.03188 2.04543 2.05224 2.06201 2.06525 2.08031 2.08797 2.09801 2.10449 2.11403 2.12658 2.14068 2.14467 2.15559 2.16883 2.18260 2.18955 2.19371 2.21373 2.22120 2.23914 2.24680 2.26635 2.28901 2.31236 2.31801 2.33019 2.33182 2.34778 2.36869 2.38500 2.39489 2.41144 2.43087 2.44397 2.45396 2.46629 2.47770 2.47831 2.48342 2.48807 2.50505 2.51071 2.51984 2.52434 2.53465 2.54425 2.55051 2.55232 2.55872 2.56472 2.56527 2.56905 2.58760 2.59948 2.60961 2.61619 2.62410 2.63124 2.63444 2.63774 2.64345 2.65473 2.66227 2.66546 2.66835 2.68357 2.68944 2.69981 2.70757 2.72927 2.73195 2.73901 2.73972 2.75879 2.77393 2.77966 2.78444 2.79638 2.82703 2.83569 2.84282 2.84600 2.85646 2.86433 2.87065 2.88081 2.88528 2.88540 2.89860 2.90689 2.91153 2.92017 2.93228 2.94209 2.94838 2.97342 2.98800 2.99426 3.00782 3.01483 3.02563 3.04637 3.05571 3.07877 3.08820 3.09691 3.10877 3.11210 3.12774 3.14842 3.16233 3.17284 3.19113 3.21247 3.22946 3.23338 3.24546 3.26351 3.27998 3.30966 3.32570 3.34049 3.36122 3.36777 3.37782 3.45853 3.49809 3.51975 3.53734 3.58071 3.61461 3.65442 3.65997 3.67929 3.70252 3.76074 3.76924 3.80229 3.81312 3.82135 3.83225 3.83632 3.84259 3.84618 3.85460 3.85825 3.86025 3.90037 3.92740 4.04876 4.09477 4.14853 4.15257 4.16994 4.22221 4.26847 4.28106 4.31195 4.40419 4.41122 4.53388 4.57313 4.59666 5.06605 5.09857 5.13245 5.21102 5.29577 5.38637 5.65664 5.72438 5.90250 23.55061 23.64679 23.69920 23.80903 23.82687 23.85410 23.88072 23.88958 23.90753 23.94228 23.94974 23.97568 23.99270 23.99816 23.99876 24.02714 24.20555 24.24741 25.12465 49.92526 50.01157 50.02172 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 0.133101 -0.344728 -0.449687 0.341531 0.627766 0.015412 -0.583642 -0.595107 -0.305162 -0.541952 0.202253 -0.480544 -0.643920 -0.793117 -0.643585 0.538943 0.759768 -0.023964 -0.674867 -0.311327 0.615559 -1.138365 0.167366 0.188168 0.156381 0.159523 0.162035 0.160937 0.163235 0.154055 0.139596 0.236788 0.234697 0.225861 0.158666 0.151145 0.160466 0.163412 0.165733 0.153702 0.202980 0.199218 0.177931 0.207260 0.199959 0.206517 -0.00000 -2.59968842e+00 9.34437094e-01 -1.59894140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6077 2.3751 -0.4064 7.0334 -159.6575 -126.2444 -135.5529 11.8245 14.6509 -2.6429 -19.1725 14.2405 4.9320 11.8245 14.6509 -2.6429 -269.3451 -10.3349 -9.7198 -32.1148 85.0688 84.2068 4.6816 8.4857 7.2803 -20.7262 -12318.4545 -2340.6665 -861.6202 343.5224 567.0885 -56.7176 -19.2666 45.1508 14.4891 -2296.0451 -1915.8873 -541.5371 -45.0492 34.7314 56.5462 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -964.3835778 2.525E-9 2.726E-6 -15.0117965,10.6896718,4.3221246,8.9988783,9.9970493,-2.0212095 C01 [X(C19H24O3)] -2.6141459 0.8668378 -0.2682391 0.000000799 0.000001274 -0.000004230 0.000000442 -0.000002067 -0.000006730 -0.000002505 0.000003006 0.000004153 0.000003297 0.000005177 0.000007347 -0.000003745 -0.000000617 -0.000000165 0.000004489 -0.000005502 -0.000007561 0.000000947 -0.000002635 -0.000002514 0.000000150 -0.000000410 -0.000001976 0.000001305 -0.000001782 -0.000000975 -0.000008795 0.000004716 0.000013209 -0.000000595 -0.000001171 -0.000000210 0.000003849 0.000002419 -0.000004574 0.000000055 -0.000001203 -0.000001505 -0.000001661 -0.000002295 -0.000002690 0.000002890 0.000000949 0.000007322 -0.000003942 -0.000002228 0.000005445 0.000003183 0.000002871 0.000002990 0.000006282 -0.000002085 -0.000003299 -0.000000991 0.000001411 0.000001959 0.000000550 0.000001049 0.000002451 -0.000003697 0.000002143 0.000003019 -0.000000537 0.000001412 0.000002196 -0.000000490 -0.000000100 -0.000000559 0.000000920 -0.000001289 0.000000635 -0.000001505 -0.000001131 -0.000000553 0.000000719 -0.000000281 0.000000158 0.000000070 -0.000001447 -0.000001156 0.000000678 -0.000001030 -0.000002021 0.000000791 -0.000001122 -0.000000557 0.000001677 -0.000002699 -0.000000908 0.000000218 -0.000000457 -0.000000738 0.000001085 0.000002209 0.000000646 0.000001388 0.000002694 -0.000000224 -0.000000092 -0.000000232 -0.000000243 -0.000000841 -0.000001496 -0.000002020 -0.000000116 -0.000001441 -0.000001653 -0.000000415 -0.000001846 -0.000002303 -0.000000942 -0.000000967 -0.000001345 -0.000000664 -0.000001419 -0.000001669 -0.000000274 -0.000001131 -0.000000890 0.000000148 0.000001589 -0.000000384 -0.000000982 0.000000148 0.000000357 -0.000001677 0.000000917 -0.000000595 -0.000000365 0.000002258 0.000000120 0.000000127 0.000001486 0.000000196 -0.000001228 0.000002354 0.000002043 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:.3879,-.9496,-.1741;-.6771,-.4457,1.7615;4.9174,-1.4255,-1.013;-3.1526,-1.6884,.2201;-3.2345,-.1833,.2057;-1.9355,-.8737,-.244;-3.1267,-2.3887,1.5646;-3.845,-2.5004,-.8588;-4.0186,.5869,-.7843;-.7234,-.7284,.5766;-4.6907,1.7289,-.5651;1.6951,-.8154,.4484;-5.4489,2.403,-1.6805;-4.7712,2.4464,.7568;2.6663,-1.8264,-.1572;2.2873,.5464,.1421;3.5093,.4299,-.4187;3.8515,-.9871,-.5893;1.5472,1.7842,.4961;4.4602,1.5282,-.8212;5.4066,1.8588,.2451;6.1761,2.1215,1.1332;-3.147,.2579,1.1917;-1.7467,-.9038,-1.3096;-2.6713,-1.7788,2.344;-2.5739,-3.3313,1.4969;-4.1517,-2.6225,1.8694;-4.9,-2.6406,-.6018;-3.3834,-3.4896,-.9348;-3.7941,-2.0291,-1.841;-4.04,.176,-1.7903;1.5824,-.9411,1.5256;2.2322,-2.306,-1.038;2.9759,-2.6076,.5384;-5.0753,3.4215,-1.8412;-5.3703,1.8548,-2.6221;-6.5108,2.4987,-1.424;-4.3975,3.4717,.6521;-5.8163,2.5291,1.0778;-4.21,1.9615,1.5556;1.3564,1.8031,1.5743;.5687,1.7929,.0046;2.0901,2.687,.2175;5.0194,1.2069,-1.7057;3.9044,2.4261,-1.1034;6.8593,2.3557,1.9175; Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Prallethrin_RR CONF2 water 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:.3879,-.9496,-.1741;-.6771,-.4457,1.7615;4.9174,-1.4255,-1.013;-3.1526,-1.6884,.2201;-3.2345,-.1833,.2057;-1.9355,-.8737,-.244;-3.1267,-2.3887,1.5646;-3.845,-2.5004,-.8588;-4.0186,.5869,-.7843;-.7234,-.7284,.5766;-4.6907,1.7289,-.5651;1.6951,-.8154,.4484;-5.4489,2.403,-1.6805;-4.7712,2.4464,.7568;2.6663,-1.8264,-.1572;2.2873,.5464,.1421;3.5093,.4299,-.4187;3.8515,-.9871,-.5893;1.5472,1.7842,.4961;4.4602,1.5282,-.8212;5.4066,1.8588,.2451;6.1761,2.1215,1.1332;-3.147,.2579,1.1917;-1.7467,-.9038,-1.3096;-2.6713,-1.7788,2.344;-2.5739,-3.3313,1.4969;-4.1517,-2.6225,1.8694;-4.9,-2.6406,-.6018;-3.3834,-3.4896,-.9348;-3.7941,-2.0291,-1.841;-4.04,.176,-1.7903;1.5824,-.9411,1.5256;2.2322,-2.306,-1.038;2.9759,-2.6076,.5384;-5.0753,3.4215,-1.8412;-5.3703,1.8548,-2.6221;-6.5108,2.4987,-1.424;-4.3975,3.4717,.6521;-5.8163,2.5291,1.0778;-4.21,1.9615,1.5556;1.3563,1.8031,1.5743;.5687,1.7929,.0046;2.0901,2.687,.2175;5.0194,1.2069,-1.7057;3.9044,2.4261,-1.1034;6.8593,2.3557,1.9175; Optimization Prallethrin_RR CONF2 water 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 1.3593 1.454 1.219 1.228 1.5074 1.5364 1.5162 1.5175 1.5384 1.4792 1.0837 1.4709 1.0826 1.0895 1.0949 1.0946 1.0949 1.0942 1.0906 1.3432 1.0869 1.5078 1.5063 1.5271 1.5163 1.0904 1.0966 1.0924 1.0966 1.0963 1.0964 1.0899 1.5152 1.0929 1.0908 1.3496 1.485 1.4677 1.5075 1.0951 1.095 1.0897 1.4636 1.0946 1.0931 1.2041 1.0662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 118.9194 118.0686 120.1808 119.9505 115.4954 113.024 123.7124 113.1692 119.0497 112.3654 116.0913 122.4532 114.8798 119.2337 116.5812 114.0943 112.52 110.5752 109.2444 108.3707 108.1701 107.8224 109.955 109.9158 112.8149 107.8774 108.1628 107.9673 126.7768 115.6653 117.5572 122.9206 110.4567 126.622 120.7346 125.0977 114.1676 109.9323 110.339 108.6286 105.4328 112.4028 110.085 110.6291 112.1536 110.6629 108.3756 106.4462 108.3678 110.086 110.1072 113.8133 106.3997 108.0961 108.0434 104.1149 110.9461 113.6908 108.8963 110.8858 108.207 111.1016 120.3877 128.4837 110.0471 128.2573 121.6885 125.4281 125.9543 108.6175 109.6235 110.183 112.4183 106.6184 108.9206 108.8995 112.2041 108.9173 110.2876 108.941 109.3479 106.9948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 38 38 38 -1 -1 -2 -2 179.5401 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.11 179.1955 180.1764 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 -1.4435 178.2724 145.9599 -98.1715 22.5891 -142.448 6.9414 2.9256 152.315 -0.5163 145.3978 -141.31 4.6041 -29.4671 -150.8039 90.6856 41.1015 -80.2354 161.2542 -177.2105 61.4526 -57.0578 -83.3656 158.0201 37.4658 -152.896 88.4898 -32.0646 63.6242 -54.9901 -175.5445 133.1385 -10.2926 -7.4459 -150.8769 144.4862 -35.8128 -143.2686 36.4325 -4.0977 175.6034 133.1499 -47.1473 -157.2962 22.4066 -13.0051 166.6976 179.9869 -0.0944 0.2909 -179.7905 -121.0751 0.0537 121.1964 58.9978 -179.8733 -58.7306 122.3898 -120.6096 0.8638 -57.6869 59.3138 -179.2128 127.032 10.0429 -112.1862 8.1073 -108.8819 128.8891 -111.836 131.1749 8.9458 -125.103 56.6304 -6.4496 175.2838 115.0112 -63.2555 172.7085 -7.3989 -68.8871 111.0055 50.0658 -130.0416 1.7841 -177.2441 179.874 0.8457 58.7635 -58.273 -179.9386 -119.1706 123.7929 2.1273 -176.3933 3.7147 2.7099 -177.182 92.3088 -146.9942 -29.8586 -86.6184 34.0786 151.2142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00064 0.00123 0.00129 0.00153 0.00164 0.00178 0.00219 0.00260 0.00274 0.00615 0.00755 0.01222 0.01420 0.01486 0.01537 0.01849 0.01894 0.01957 0.02131 0.02432 0.02442 0.02771 0.02819 0.02966 0.03522 0.03678 0.03975 0.04352 0.04413 0.04555 0.04584 0.04652 0.04728 0.05248 0.05368 0.05424 0.05536 0.05542 0.05755 0.05873 0.05899 0.06104 0.06137 0.06264 0.06430 0.06655 0.06690 0.06834 0.08819 0.09708 0.10491 0.11868 0.11936 0.12050 0.12168 0.12207 0.12428 0.12942 0.13090 0.13255 0.13650 0.13729 0.13963 0.14053 0.14232 0.14389 0.14653 0.14757 0.14773 0.15514 0.15573 0.16027 0.17053 0.17261 0.17354 0.17792 0.18022 0.18675 0.19541 0.20363 0.20529 0.21190 0.22212 0.22859 0.23146 0.23580 0.25508 0.25866 0.27091 0.27915 0.28302 0.29945 0.30919 0.31553 0.31710 0.31853 0.32059 0.32317 0.32401 0.32426 0.32499 0.32798 0.32829 0.32921 0.33011 0.33227 0.33239 0.33391 0.33579 0.33593 0.33737 0.33990 0.34047 0.34271 0.34303 0.34444 0.34629 0.34730 0.34852 0.35115 0.35188 0.35565 0.35731 0.38539 0.38978 0.40376 0.45009 0.53129 0.61334 0.73735 0.78101 1.07580 Angle between quadratic step and forces= 73.83 degrees. 1 2 0.00085676 0.00000030 0.00000015 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 2.56870 2.74764 2.30366 2.32053 2.84863 2.90337 2.86520 2.86762 2.90711 2.79526 2.04789 2.77964 2.04577 2.05877 2.06898 2.06849 2.06897 2.06782 2.06099 2.53819 2.05387 2.84932 2.84645 2.88580 2.86532 2.06057 2.07235 2.06436 2.07227 2.07174 2.07188 2.05970 2.86329 2.06521 2.06138 2.55034 2.80627 2.77350 2.84871 2.06951 2.06929 2.05914 2.76576 2.06857 2.06560 2.27535 2.01490 2.07554 2.06069 2.09755 2.09353 2.01578 1.97264 2.15919 1.97517 2.07781 1.96115 2.02618 2.13721 2.00503 2.08102 2.03473 1.99132 1.96384 1.92990 1.90667 1.89143 1.88792 1.88186 1.91908 1.91839 1.96899 1.88282 1.88780 1.88439 2.21267 2.01874 2.05176 2.14537 1.92783 2.20997 2.10722 2.18337 1.99260 1.91868 1.92578 1.89593 1.84015 1.96180 1.92135 1.93084 1.95745 1.93143 1.89151 1.85784 1.89138 1.92136 1.92173 1.98642 1.85703 1.88663 1.88571 1.81715 1.93637 1.98428 1.90060 1.93532 1.88857 1.93909 2.10116 2.24246 1.92068 2.23851 2.12386 2.18913 2.19832 1.89573 1.91329 1.92306 1.96207 1.86084 1.90102 1.90065 1.95833 1.90097 1.92488 1.90138 1.90848 1.86741 3.13357 3.14351 3.12755 3.14467 -0.02519 3.11144 2.54748 -1.71342 0.39425 -2.48619 0.12115 0.05106 2.65840 -0.00901 2.53767 -2.46633 0.08036 -0.51430 -2.63203 1.58276 0.71736 -1.40037 2.81442 -3.09291 1.07255 -0.99585 -1.45500 2.75797 0.65390 -2.66854 1.54444 -0.55963 1.11045 -0.95976 -3.06383 2.32370 -0.17964 -0.12996 -2.63330 2.52176 -0.62505 -2.50051 0.63587 -0.07152 3.06486 2.32390 -0.82288 -2.74534 0.39107 -0.22698 2.90942 3.14136 -0.00165 0.00508 -3.13794 -2.11316 0.00094 2.11528 1.02971 -3.13938 -1.02504 2.13610 -2.10503 0.01508 -1.00683 1.03522 -3.12785 2.21713 0.17528 -1.95802 0.14150 -1.90035 2.24954 -1.95191 2.28943 0.15613 -2.18346 0.98839 -0.11257 3.05928 2.00732 -1.10402 3.01433 -0.12913 -1.20231 1.93741 0.87381 -2.26965 0.03114 -3.09349 3.13939 0.01476 1.02562 -1.01706 -3.14052 -2.07992 2.16059 0.03713 -3.07864 0.06483 0.04730 -3.09241 1.61109 -2.56553 -0.52113 -1.51178 0.59478 2.63919 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00005 -0.00003 -0.00001 -0.00000 -0.00003 -0.00001 -0.00000 0.00002 0.00008 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00004 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00004 0.00003 -0.00009 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00006 0.00012 -0.00000 -0.00001 -0.00006 -0.00010 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00004 -0.00010 0.00010 -0.00012 0.00012 0.00002 -0.00003 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00005 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00008 0.00003 0.00013 0.00010 -0.00014 -0.00005 -0.00010 0.00005 0.00009 0.00001 0.00006 -0.00020 -0.00004 -0.00016 0.00001 0.00023 0.00022 0.00023 0.00031 0.00030 0.00031 0.00027 0.00026 0.00026 0.00033 0.00033 0.00034 0.00031 0.00031 0.00031 0.00032 0.00032 0.00033 -0.00010 0.00001 -0.00006 0.00005 0.00039 0.00041 0.00039 0.00041 0.00034 0.00036 0.00059 0.00055 0.00053 0.00049 0.00043 0.00038 0.00003 0.00005 0.00001 0.00004 0.00007 0.00007 0.00007 0.00005 0.00006 0.00005 0.00004 0.00003 0.00005 0.00006 0.00005 0.00007 0.00077 0.00098 0.00095 0.00061 0.00081 0.00079 0.00077 0.00098 0.00095 -0.00064 -0.00051 -0.00052 -0.00038 -0.00065 -0.00052 -0.00048 -0.00052 -0.00067 -0.00072 -0.00064 -0.00069 0.00019 0.00026 0.00004 0.00011 0.00080 0.00077 0.00076 0.00096 0.00094 0.00092 0.00018 0.00023 0.00011 0.00016 0.00045 0.00044 0.00046 0.00053 0.00052 0.00054 0.00005 -0.00003 -0.00001 -0.00000 -0.00003 -0.00001 -0.00000 0.00002 0.00008 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00004 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00004 0.00003 -0.00009 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00006 0.00012 -0.00000 -0.00001 -0.00006 -0.00010 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00004 -0.00010 0.00010 -0.00012 0.00012 0.00002 -0.00003 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00005 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00008 0.00003 0.00013 0.00010 -0.00014 -0.00005 -0.00010 0.00005 0.00009 0.00001 0.00006 -0.00020 -0.00004 -0.00016 0.00001 0.00023 0.00022 0.00023 0.00031 0.00030 0.00031 0.00027 0.00026 0.00026 0.00033 0.00033 0.00034 0.00031 0.00031 0.00031 0.00032 0.00032 0.00033 -0.00010 0.00001 -0.00006 0.00005 0.00039 0.00041 0.00039 0.00041 0.00034 0.00036 0.00059 0.00055 0.00053 0.00049 0.00043 0.00038 0.00003 0.00005 0.00001 0.00004 0.00007 0.00007 0.00007 0.00005 0.00006 0.00005 0.00004 0.00003 0.00005 0.00006 0.00005 0.00007 0.00077 0.00098 0.00095 0.00061 0.00081 0.00079 0.00077 0.00098 0.00095 -0.00064 -0.00051 -0.00052 -0.00038 -0.00065 -0.00052 -0.00048 -0.00052 -0.00067 -0.00072 -0.00064 -0.00069 0.00019 0.00026 0.00004 0.00011 0.00080 0.00077 0.00076 0.00096 0.00094 0.00092 0.00018 0.00023 0.00011 0.00016 0.00045 0.00044 0.00046 0.00053 0.00052 0.00054 2.56875 2.74761 2.30365 2.32053 2.84860 2.90336 2.86519 2.86765 2.90718 2.79525 2.04789 2.77962 2.04576 2.05877 2.06898 2.06849 2.06897 2.06782 2.06099 2.53819 2.05387 2.84932 2.84645 2.88580 2.86530 2.06057 2.07235 2.06436 2.07227 2.07174 2.07188 2.05970 2.86329 2.06522 2.06137 2.55036 2.80627 2.77351 2.84870 2.06951 2.06928 2.05914 2.76576 2.06857 2.06560 2.27535 2.01490 2.07551 2.06073 2.09752 2.09357 2.01575 1.97261 2.15921 1.97518 2.07783 1.96111 2.02617 2.13725 2.00506 2.08093 2.03473 1.99134 1.96385 1.92991 1.90666 1.89143 1.88792 1.88185 1.91908 1.91839 1.96900 1.88282 1.88779 1.88437 2.21266 2.01876 2.05176 2.14535 1.92783 2.21000 2.10722 2.18337 1.99260 1.91874 1.92590 1.89592 1.84014 1.96174 1.92125 1.93085 1.95745 1.93143 1.89151 1.85783 1.89137 1.92135 1.92174 1.98642 1.85702 1.88662 1.88572 1.81711 1.93627 1.98438 1.90048 1.93544 1.88859 1.93906 2.10119 2.24246 1.92068 2.23853 2.12385 2.18915 2.19832 1.89571 1.91329 1.92308 1.96205 1.86086 1.90100 1.90066 1.95828 1.90099 1.92491 1.90139 1.90848 1.86740 3.13357 3.14352 3.12747 3.14471 -0.02506 3.11153 2.54734 -1.71347 0.39415 -2.48614 0.12124 0.05107 2.65846 -0.00921 2.53763 -2.46648 0.08036 -0.51407 -2.63180 1.58299 0.71767 -1.40007 2.81473 -3.09264 1.07281 -0.99558 -1.45467 2.75830 0.65424 -2.66823 1.54474 -0.55932 1.11077 -0.95944 -3.06350 2.32361 -0.17963 -0.13001 -2.63325 2.52215 -0.62464 -2.50011 0.63628 -0.07118 3.06522 2.32450 -0.82232 -2.74480 0.39156 -0.22656 2.90981 3.14139 -0.00160 0.00509 -3.13790 -2.11309 0.00101 2.11535 1.02976 -3.13933 -1.02499 2.13614 -2.10500 0.01513 -1.00677 1.03528 -3.12778 2.21790 0.17626 -1.95706 0.14211 -1.89953 2.25033 -1.95114 2.29041 0.15708 -2.18410 0.98788 -0.11308 3.05890 2.00667 -1.10453 3.01386 -0.12966 -1.20298 1.93670 0.87317 -2.27034 0.03133 -3.09323 3.13943 0.01487 1.02642 -1.01629 -3.13976 -2.07895 2.16153 0.03805 -3.07847 0.06506 0.04741 -3.09225 1.61154 -2.56509 -0.52067 -1.51125 0.59531 2.63973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.003018 0.000857 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.261307e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1727.8834334895 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 -0.0451530348 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.266030 0.000000 4.631049 6.321143 0.000000 3.638216 3.169953 8.167947 0.000000 3.722094 3.004987 8.335668 1.507432 0.000000 2.325704 2.406033 6.917966 1.536397 1.538374 0.000000 4.176933 3.132835 8.501787 1.516196 2.592691 2.642984 0.000000 4.559763 4.596048 8.829468 1.517481 2.622039 2.582705 2.530092 0.000000 4.706424 4.325850 9.162641 2.633535 1.479188 2.600856 3.894453 3.093050 0.000000 1.359298 1.219045 5.901900 2.636195 2.596231 1.470923 3.083547 3.865810 3.800002 0.000000 5.754989 5.123599 10.122590 3.828869 2.524085 3.803674 4.892489 4.323032 1.343150 4.804289 0.000000 1.453987 2.736477 3.590460 4.930952 4.975910 3.696445 5.193352 5.936352 6.010953 2.423482 6.948289 0.000000 6.897704 6.537069 11.070865 5.062112 3.892336 5.014449 6.235702 5.224113 2.479414 6.101705 1.507793 8.119543 0.000000 6.246289 5.112265 10.582678 4.472639 3.095174 4.479519 5.170584 5.285748 2.529712 5.147448 1.506276 7.248935 2.530210 0.000000 2.441312 4.094633 2.441482 5.832768 6.136100 4.700171 6.069577 6.583592 7.134756 3.637913 8.181204 1.527098 9.277145 8.626034 0.000000 2.438373 3.520563 3.484291 5.881579 5.570207 4.471870 6.320583 6.920251 6.373677 3.298266 7.112717 1.516261 8.161978 7.335522 2.421449 0.000000 3.421372 4.800606 2.403819 7.019701 6.800400 5.601385 7.477596 7.928808 7.538385 4.499830 8.303550 2.365137 9.259337 8.603179 2.422759 1.349584 0.000000 3.488555 5.131051 1.227972 7.085499 7.175670 5.798367 7.436338 7.848470 8.028276 4.728254 8.963605 2.399243 9.958976 9.378253 1.515189 2.309419 1.467675 0.000000 3.044171 3.394326 4.892662 5.850078 5.178831 4.443120 6.356135 7.019218 5.835288 3.387586 6.327733 2.604289 7.352940 6.358313 3.836120 1.485014 2.553620 3.764082 0.000000 4.810549 6.079333 2.994967 8.329772 7.949368 6.856132 8.865375 9.230746 8.530912 5.823758 9.156648 3.840567 9.984676 9.410170 3.861613 2.571632 1.507470 2.598262 3.207230 0.000000 5.766267 6.679930 3.550829 9.265157 8.879240 7.849318 9.622865 10.286547 9.566146 6.661905 10.130574 4.579082 11.038401 10.207561 4.609935 3.385703 2.466185 3.348697 3.868285 1.463575 0.000000 6.681549 7.345132 4.332568 10.117958 9.733015 8.755851 10.347438 11.213895 10.486287 7.485648 11.005662 5.401256 11.963952 10.958523 5.437747 4.311101 3.518714 4.246656 4.684674 2.667574 1.204065 0.000000 3.977375 2.630660 8.528198 2.175367 1.083698 2.193108 2.672827 3.507150 2.184582 2.687923 2.762818 5.015032 4.260262 2.759796 6.321285 5.542263 6.850521 7.328121 4.984894 7.970879 8.753474 9.507696 0.000000 2.418318 3.284172 6.691137 2.220811 2.242539 1.082573 3.517150 2.674909 2.767519 2.153073 4.018972 3.865778 4.977809 4.963981 4.653418 4.525908 5.495301 5.644982 4.619053 6.684203 7.824251 8.825530 3.093023 0.000000 4.048124 2.468446 8.305617 2.179698 2.726773 2.838776 1.089457 3.486632 4.147061 2.832142 4.984505 4.856621 6.434280 4.978065 5.894748 5.902748 7.121119 7.195679 5.822854 8.474224 9.104369 9.744421 2.387973 3.869038 0.000000 4.151788 3.463360 8.127274 2.159710 3.466088 3.078683 1.094857 2.802744 4.758476 3.323587 5.859914 5.064946 7.158506 6.225574 5.697438 6.364253 7.404169 7.150775 6.644864 8.858159 9.601718 10.316385 3.647496 3.801791 1.771294 0.000000 5.251916 4.101591 9.591157 2.142664 3.091746 3.526541 1.094597 2.748103 4.166546 4.124522 5.015225 6.282490 6.288155 5.226443 7.157220 7.381471 8.558223 8.530571 7.333674 9.931359 10.680884 11.389034 3.124994 4.340952 1.768842 1.769309 0.000000 5.568158 5.313735 9.900879 2.153016 3.076407 3.469608 2.810926 1.094853 3.350627 4.742212 4.374667 6.923073 5.186805 5.266886 7.622953 7.897298 8.954186 8.906310 7.896225 10.248866 11.277730 12.180571 3.832868 3.668851 3.793135 3.208145 2.582076 0.000000 4.610157 4.884657 8.554039 2.152062 3.500716 3.068679 2.743137 1.094242 4.128427 4.121184 5.392473 5.903883 6.288537 6.326445 6.322226 7.043191 7.945998 7.663298 7.360166 9.312014 10.356757 11.275866 4.315303 3.083181 3.766253 2.567740 3.034024 1.769638 0.000000 4.629595 5.020083 8.771573 2.185338 2.812379 2.709197 3.488987 1.090630 2.830256 4.118936 4.068722 6.070018 4.733699 5.266290 6.679305 6.895590 7.836395 7.817106 6.966532 9.045820 10.203918 11.201648 3.853123 2.395913 4.340292 3.785006 3.774555 1.769918 1.767234 0.000000 4.846181 4.930607 9.132589 2.881802 2.182171 2.814545 4.320504 2.840531 1.086861 4.173685 2.082317 6.235802 2.637589 3.489603 7.186859 6.626147 7.677086 8.066624 6.247424 8.661424 9.808800 10.802742 3.113881 2.579903 4.773573 5.025522 4.608385 3.175693 3.820941 2.219316 0.000000 2.077484 2.325199 4.219184 4.968256 5.051707 3.938515 4.926779 6.129758 6.248336 2.502576 7.131081 1.090405 8.420355 7.241180 2.188662 2.150253 3.061474 3.102205 2.913542 4.459410 4.909509 5.534876 4.890499 4.373006 4.411986 4.794724 5.985446 7.031073 6.099871 6.436222 6.622283 0.000000 2.446925 4.445476 2.825999 5.564232 5.994871 4.477897 5.958087 6.082971 6.892408 3.719105 8.026870 2.172467 9.032564 8.651836 1.092862 3.087360 3.082098 2.136045 4.421817 4.439746 5.391486 6.314291 6.362509 4.227531 5.980018 5.529586 7.021940 7.153368 5.739991 6.085870 6.787233 2.976128 0.000000 3.155040 4.417516 2.752033 6.205279 6.675197 5.266936 6.192215 6.963403 7.802392 4.149478 8.876952 2.204677 10.050274 9.252483 1.090835 3.252521 3.229010 2.159677 4.618570 4.599553 5.093366 5.740947 6.791809 5.349933 5.986514 5.678353 7.250859 7.958111 6.587119 7.199280 7.899002 2.386123 1.768964 0.000000 7.192585 6.876020 11.137076 5.835809 4.535723 5.555036 7.011058 6.127605 3.204503 6.481269 2.154339 8.308551 1.096639 2.791646 9.503130 8.149119 9.201615 10.034508 7.211198 9.775029 10.801202 11.710306 4.788029 5.483614 7.094989 7.937281 7.152055 6.189951 7.172698 5.599137 3.407030 8.642562 9.319296 10.336124 0.000000 6.856758 6.821673 10.917292 5.054756 4.088043 4.989815 6.369435 4.940006 2.610070 6.204725 2.170031 8.153385 1.092411 3.482307 9.176855 8.245724 9.259238 9.861567 7.588145 9.999430 11.151815 12.144644 4.694505 4.739494 6.719424 7.189017 6.457964 4.950895 5.946241 4.263713 2.297874 8.565145 8.810220 9.978073 1.775188 0.000000 7.813146 7.269712 12.090158 5.613542 4.536793 5.805057 6.653566 5.693575 3.205515 6.921698 2.154732 9.045707 1.096599 2.790130 10.223994 9.147130 10.280696 10.964670 8.314299 11.030273 12.050684 12.947470 4.814309 5.855419 6.872881 7.617037 6.529812 5.448195 6.773448 5.296725 3.410870 9.275360 9.983674 10.950927 1.756724 1.775069 0.000000 6.567478 5.515335 10.654757 5.325745 3.861456 5.074218 6.065674 6.185043 3.244898 5.580866 2.145932 7.452586 2.772848 1.096316 8.866961 7.314677 8.539179 9.458798 6.181552 9.187329 9.944253 10.670304 3.490509 5.479057 5.780211 7.093729 6.219528 6.259825 7.211608 6.069523 4.117662 7.483067 8.955003 9.557157 2.584311 3.779078 3.118114 0.000000 7.222241 5.977284 11.628518 5.061406 3.844806 5.327917 5.626284 5.738648 3.235949 6.066249 2.146257 8.246339 2.785546 1.096392 9.615062 8.394893 9.675357 10.421540 7.423857 10.498260 11.273664 11.999384 3.506563 5.834829 5.481974 6.710636 5.471422 5.512359 6.796608 5.778044 4.113172 8.184347 9.624586 10.197021 3.141051 3.787232 2.596559 1.755767 0.000000 5.710353 4.280067 10.068790 4.027881 2.715485 4.055972 4.483101 5.086413 2.720576 4.511173 2.186915 6.618752 3.493164 1.089946 8.035311 6.798229 8.113700 8.847801 5.856595 9.000543 9.706069 10.395922 2.040775 4.742068 4.120624 5.540282 4.595170 5.129330 6.049828 5.256928 3.796319 6.479127 8.151155 8.576129 3.797190 4.337175 3.802587 1.769804 1.769276 0.000000 3.401757 3.037581 5.458833 5.861306 5.186013 4.616000 6.137491 7.175916 5.994311 3.424807 6.414765 2.870340 7.567381 6.215197 4.229285 2.120597 3.239245 4.323427 1.095136 3.930356 4.263136 4.850317 4.776427 5.027205 5.444633 6.466457 7.071880 7.976412 7.534824 7.271636 6.564152 2.753899 4.947264 4.811432 7.460006 7.928469 8.447778 6.061519 7.226344 5.568681 0.000000 2.754318 3.106462 5.505050 5.100392 4.290716 3.666546 5.794426 6.217614 4.808296 2.890334 5.290512 2.875617 6.278787 5.432010 4.186392 2.127540 3.268721 4.342632 1.095021 3.986979 4.844354 5.729263 4.191870 3.789526 5.359785 6.193610 6.727214 7.066120 6.663872 6.086703 5.203456 3.288787 4.544843 5.044250 6.157452 6.494249 7.256542 5.282106 6.516210 5.026924 1.756225 0.000000 4.034333 4.455914 5.140113 6.828618 6.048989 5.394151 7.402191 7.955683 6.536798 4.439614 6.892691 3.532188 7.779424 6.886618 4.565456 2.151005 2.741113 4.153662 1.089652 2.835364 3.418494 4.225351 5.854640 5.472378 6.865574 7.720768 8.359405 8.826982 8.332958 7.816814 6.922008 3.890008 5.150389 5.377781 7.491399 8.025809 8.758105 6.549318 7.954578 6.481378 1.777794 1.777465 0.000000 5.333585 6.870445 2.723885 8.881080 8.585704 7.405144 9.485925 9.645693 9.105975 6.475732 9.790801 4.447578 10.536485 10.171350 4.139569 3.363803 2.130883 2.724720 4.151802 1.094640 2.092927 3.198956 8.717018 7.098792 9.190298 9.408036 10.561966 10.696567 9.657129 9.389782 9.118282 5.183448 4.533712 4.874627 10.335725 10.450195 11.605761 9.968332 11.265361 9.817769 4.952943 4.803949 3.804014 0.000000 4.962331 6.119248 3.983594 8.275396 7.712802 6.762509 8.929567 9.186051 8.139906 5.847272 8.640106 4.218589 9.371131 8.872800 4.529023 2.774819 2.147076 3.452132 2.920058 1.093068 2.096874 3.202415 7.726007 6.562468 8.532618 9.048665 9.961266 10.170558 9.388141 8.925222 8.285426 4.862237 5.019260 5.375453 9.064826 9.415597 10.420361 8.549685 9.962920 8.551627 3.748422 3.571525 2.259349 1.758545 0.000000 7.561677 8.041760 5.162957 10.930463 10.548122 9.615090 11.061421 12.077761 11.347121 8.295078 11.830435 6.235696 12.823445 11.688629 6.275000 5.227721 4.515432 5.148375 5.528650 3.733803 2.270299 1.066237 10.249620 9.752058 10.397528 11.022965 12.084195 13.022726 12.133336 12.118091 11.717248 6.234436 7.202528 6.451104 12.557881 13.054632 13.782068 11.382600 12.704566 11.082301 5.541301 6.599107 5.074006 4.222828 4.226376 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:.4765,-.9687,-.2619;-.5425,-.5727,1.723;4.979,-1.4781,-1.2181;-3.0712,-1.6614,.1516;-3.1216,-.1573,.2378;-1.8457,-.8422,-.2815;-3.0357,-2.4494,1.4465;-3.7999,-2.3865,-.9646;-3.9069,.692,-.6842;-.6162,-.7756,.5232;-4.5507,1.8302,-.3775;1.7972,-.9019,.3425;-5.3146,2.5914,-1.4313;-4.5921,2.4603,.9901;2.7358,-1.8898,-.3468;2.4124,.4651,.1149;3.6214,.3616,-.476;3.9304,-1.0476,-.7459;1.7051,1.6913,.5636;4.5878,1.4649,-.824;5.5601,1.7055,.2431;6.3509,1.8937,1.1314;-3.0069,.216,1.2487;-1.6769,-.8056,-1.3502;-2.5535,-1.9014,2.2553;-2.5043,-3.3963,1.3064;-4.0597,-2.6824,1.7552;-4.8528,-2.5223,-.6969;-3.3608,-3.3775,-1.1142;-3.7568,-1.8525,-1.9145;-3.9552,.3489,-1.7143;1.7014,-1.0962,1.4112;2.2758,-2.3015,-1.2487;3.0414,-2.7212,.2898;-4.9226,3.6106,-1.532;-5.2646,2.1051,-2.4082;-6.3694,2.691,-1.1484;-4.1988,3.4827,.9456;-5.6292,2.5423,1.336;-4.027,1.9126,1.7442;1.5343,1.6427,1.6443;.7183,1.7519,.0929;2.2618,2.5996,.3344;5.124,1.1917,-1.7383;4.0461,2.3904,-1.0357;7.053,2.062,1.916; 0.4901549 0.1174808 0.1045363 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= 1.71D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.52D-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= 643 643 643 643 643 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.383577810757 -964.383577811 1 9.601052891281e+02 -5.700151560001e+03 2.047807017953e+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= 78.3553, EpsInf= 1.7778) 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. 14311 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= 740000000 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= 2.48D+02 6.88D+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= 3.91D+01 1.25D+00. 138 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 4.59D-01 7.74D-02. 138 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 1.53D-03 3.30D-03. 138 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 3.95D-06 1.21D-04. 109 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 7.16D-09 7.18D-06. 37 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 1.12D-11 3.09D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.39D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 839 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 337.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.946 -31.992 330.645 -9.624 19.286 295.212 375.743 -33.485 322.093 -9.641 23.063 309.173 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT44199.300S Fri Sep 6 11:20:12 2024 -19.17722 -19.12401 -19.12165 -10.31460 -10.27021 -10.24557 -10.21331 -10.20295 -10.19898 -10.19450 -10.18768 -10.18496 -10.18425 -10.18000 -10.17619 -10.17031 -10.16731 -10.16119 -10.15655 -10.15567 -10.15511 -10.15487 -1.11479 -1.05282 -1.03135 -0.88556 -0.87659 -0.80771 -0.80557 -0.76501 -0.74804 -0.73597 -0.71508 -0.69178 -0.68676 -0.68524 -0.67591 -0.63279 -0.58038 -0.57021 -0.55566 -0.54355 -0.53580 -0.52411 -0.50137 -0.49449 -0.48197 -0.47825 -0.47115 -0.46633 -0.45802 -0.45240 -0.43977 -0.43032 -0.42795 -0.42405 -0.42050 -0.41872 -0.40575 -0.40399 -0.39750 -0.39640 -0.38836 -0.38153 -0.37853 -0.37780 -0.37517 -0.36762 -0.36298 -0.36002 -0.35150 -0.32754 -0.32047 -0.31702 -0.29780 -0.29175 -0.28446 -0.28187 -0.27301 -0.26775 -0.22751 -0.06513 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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 0.133101 -0.344728 -0.449687 0.341531 0.627766 0.015412 -0.583642 -0.595107 -0.305162 -0.541952 0.202253 -0.480544 -0.643920 -0.793117 -0.643585 0.538943 0.759768 -0.023964 -0.674867 -0.311327 0.615558 -1.138364 0.167367 0.188168 0.156381 0.159523 0.162035 0.160937 0.163235 0.154055 0.139596 0.236788 0.234697 0.225861 0.158666 0.151145 0.160466 0.163412 0.165733 0.153702 0.202980 0.199218 0.177931 0.207260 0.199959 0.206517 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 0.133101 -0.344728 -0.449687 0.341531 0.795133 0.203580 -0.105702 -0.116879 -0.165566 -0.541952 0.202253 -0.243756 -0.173643 -0.310270 -0.183027 0.538943 0.759768 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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=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3879,-.9496,-.1741;-.6771,-.4457,1.7615;4.9174,-1.4255,-1.013;-3.1526,-1.6884,.2201;-3.2345,-.1833,.2057;-1.9355,-.8737,-.244;-3.1267,-2.3887,1.5646;-3.845,-2.5004,-.8588;-4.0186,.5869,-.7843;-.7234,-.7284,.5766;-4.6907,1.7289,-.5651;1.6951,-.8154,.4484;-5.4489,2.403,-1.6805;-4.7712,2.4464,.7568;2.6663,-1.8264,-.1572;2.2873,.5464,.1421;3.5093,.4299,-.4187;3.8515,-.9871,-.5893;1.5472,1.7842,.4961;4.4602,1.5282,-.8212;5.4066,1.8588,.2451;6.1761,2.1215,1.1332;-3.147,.2579,1.1917;-1.7467,-.9038,-1.3096;-2.6713,-1.7788,2.344;-2.5739,-3.3313,1.4969;-4.1517,-2.6225,1.8694;-4.9,-2.6406,-.6018;-3.3834,-3.4896,-.9348;-3.7941,-2.0291,-1.841;-4.04,.176,-1.7903;1.5824,-.9411,1.5256;2.2322,-2.306,-1.038;2.9759,-2.6076,.5384;-5.0753,3.4215,-1.8412;-5.3703,1.8548,-2.6221;-6.5108,2.4987,-1.424;-4.3975,3.4717,.6521;-5.8163,2.5291,1.0778;-4.21,1.9615,1.5556;1.3563,1.8031,1.5743;.5687,1.7929,.0046;2.0901,2.687,.2175;5.0194,1.2069,-1.7057;3.9044,2.4261,-1.1034;6.8593,2.3557,1.9175; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Prallethrin_RR CONF2 water 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 1727.8834334895 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 -0.0451530348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.266030 0.000000 4.631049 6.321143 0.000000 3.638216 3.169953 8.167947 0.000000 3.722094 3.004987 8.335668 1.507432 0.000000 2.325704 2.406033 6.917966 1.536397 1.538374 0.000000 4.176933 3.132835 8.501787 1.516196 2.592691 2.642984 0.000000 4.559763 4.596048 8.829468 1.517481 2.622039 2.582705 2.530092 0.000000 4.706424 4.325850 9.162641 2.633535 1.479188 2.600856 3.894453 3.093050 0.000000 1.359298 1.219045 5.901900 2.636195 2.596231 1.470923 3.083547 3.865810 3.800002 0.000000 5.754989 5.123599 10.122590 3.828869 2.524085 3.803674 4.892489 4.323032 1.343150 4.804289 0.000000 1.453987 2.736477 3.590460 4.930952 4.975910 3.696445 5.193352 5.936352 6.010953 2.423482 6.948289 0.000000 6.897704 6.537069 11.070865 5.062112 3.892336 5.014449 6.235702 5.224113 2.479414 6.101705 1.507793 8.119543 0.000000 6.246289 5.112265 10.582678 4.472639 3.095174 4.479519 5.170584 5.285748 2.529712 5.147448 1.506276 7.248935 2.530210 0.000000 2.441312 4.094633 2.441482 5.832768 6.136100 4.700171 6.069577 6.583592 7.134756 3.637913 8.181204 1.527098 9.277145 8.626034 0.000000 2.438373 3.520563 3.484291 5.881579 5.570207 4.471870 6.320583 6.920251 6.373677 3.298266 7.112717 1.516261 8.161978 7.335522 2.421449 0.000000 3.421372 4.800606 2.403819 7.019701 6.800400 5.601385 7.477596 7.928808 7.538385 4.499830 8.303550 2.365137 9.259337 8.603179 2.422759 1.349584 0.000000 3.488555 5.131051 1.227972 7.085499 7.175670 5.798367 7.436338 7.848470 8.028276 4.728254 8.963605 2.399243 9.958976 9.378253 1.515189 2.309419 1.467675 0.000000 3.044171 3.394326 4.892662 5.850078 5.178831 4.443120 6.356135 7.019218 5.835288 3.387586 6.327733 2.604289 7.352940 6.358313 3.836120 1.485014 2.553620 3.764082 0.000000 4.810549 6.079333 2.994967 8.329772 7.949368 6.856132 8.865375 9.230746 8.530912 5.823758 9.156648 3.840567 9.984676 9.410170 3.861613 2.571632 1.507470 2.598262 3.207230 0.000000 5.766267 6.679930 3.550829 9.265157 8.879240 7.849318 9.622865 10.286547 9.566146 6.661905 10.130574 4.579082 11.038401 10.207561 4.609935 3.385703 2.466185 3.348697 3.868285 1.463575 0.000000 6.681549 7.345132 4.332568 10.117958 9.733015 8.755851 10.347438 11.213895 10.486287 7.485648 11.005662 5.401256 11.963952 10.958523 5.437747 4.311101 3.518714 4.246656 4.684674 2.667574 1.204065 0.000000 3.977375 2.630660 8.528198 2.175367 1.083698 2.193108 2.672827 3.507150 2.184582 2.687923 2.762818 5.015032 4.260262 2.759796 6.321285 5.542263 6.850521 7.328121 4.984894 7.970879 8.753474 9.507696 0.000000 2.418318 3.284172 6.691137 2.220811 2.242539 1.082573 3.517150 2.674909 2.767519 2.153073 4.018972 3.865778 4.977809 4.963981 4.653418 4.525908 5.495301 5.644982 4.619053 6.684203 7.824251 8.825530 3.093023 0.000000 4.048124 2.468446 8.305617 2.179698 2.726773 2.838776 1.089457 3.486632 4.147061 2.832142 4.984505 4.856621 6.434280 4.978065 5.894748 5.902748 7.121119 7.195679 5.822854 8.474224 9.104369 9.744421 2.387973 3.869038 0.000000 4.151788 3.463360 8.127274 2.159710 3.466088 3.078683 1.094857 2.802744 4.758476 3.323587 5.859914 5.064946 7.158506 6.225574 5.697438 6.364253 7.404169 7.150775 6.644864 8.858159 9.601718 10.316385 3.647496 3.801791 1.771294 0.000000 5.251916 4.101591 9.591157 2.142664 3.091746 3.526541 1.094597 2.748103 4.166546 4.124522 5.015225 6.282490 6.288155 5.226443 7.157220 7.381471 8.558223 8.530571 7.333674 9.931359 10.680884 11.389034 3.124994 4.340952 1.768842 1.769309 0.000000 5.568158 5.313735 9.900879 2.153016 3.076407 3.469608 2.810926 1.094853 3.350627 4.742212 4.374667 6.923073 5.186805 5.266886 7.622953 7.897298 8.954186 8.906310 7.896225 10.248866 11.277730 12.180571 3.832868 3.668851 3.793135 3.208145 2.582076 0.000000 4.610157 4.884657 8.554039 2.152062 3.500716 3.068679 2.743137 1.094242 4.128427 4.121184 5.392473 5.903883 6.288537 6.326445 6.322226 7.043191 7.945998 7.663298 7.360166 9.312014 10.356757 11.275866 4.315303 3.083181 3.766253 2.567740 3.034024 1.769638 0.000000 4.629595 5.020083 8.771573 2.185338 2.812379 2.709197 3.488987 1.090630 2.830256 4.118936 4.068722 6.070018 4.733699 5.266290 6.679305 6.895590 7.836395 7.817106 6.966532 9.045820 10.203918 11.201648 3.853123 2.395913 4.340292 3.785006 3.774555 1.769918 1.767234 0.000000 4.846181 4.930607 9.132589 2.881802 2.182171 2.814545 4.320504 2.840531 1.086861 4.173685 2.082317 6.235802 2.637589 3.489603 7.186859 6.626147 7.677086 8.066624 6.247424 8.661424 9.808800 10.802742 3.113881 2.579903 4.773573 5.025522 4.608385 3.175693 3.820941 2.219316 0.000000 2.077484 2.325199 4.219184 4.968256 5.051707 3.938515 4.926779 6.129758 6.248336 2.502576 7.131081 1.090405 8.420355 7.241180 2.188662 2.150253 3.061474 3.102205 2.913542 4.459410 4.909509 5.534876 4.890499 4.373006 4.411986 4.794724 5.985446 7.031073 6.099871 6.436222 6.622283 0.000000 2.446925 4.445476 2.825999 5.564232 5.994871 4.477897 5.958087 6.082971 6.892408 3.719105 8.026870 2.172467 9.032564 8.651836 1.092862 3.087360 3.082098 2.136045 4.421817 4.439746 5.391486 6.314291 6.362509 4.227531 5.980018 5.529586 7.021940 7.153368 5.739991 6.085870 6.787233 2.976128 0.000000 3.155040 4.417516 2.752033 6.205279 6.675197 5.266936 6.192215 6.963403 7.802392 4.149478 8.876952 2.204677 10.050274 9.252483 1.090835 3.252521 3.229010 2.159677 4.618570 4.599553 5.093366 5.740947 6.791809 5.349933 5.986514 5.678353 7.250859 7.958111 6.587119 7.199280 7.899002 2.386123 1.768964 0.000000 7.192585 6.876020 11.137076 5.835809 4.535723 5.555036 7.011058 6.127605 3.204503 6.481269 2.154339 8.308551 1.096639 2.791646 9.503130 8.149119 9.201615 10.034508 7.211198 9.775029 10.801202 11.710306 4.788029 5.483614 7.094989 7.937281 7.152055 6.189951 7.172698 5.599137 3.407030 8.642562 9.319296 10.336124 0.000000 6.856758 6.821673 10.917292 5.054756 4.088043 4.989815 6.369435 4.940006 2.610070 6.204725 2.170031 8.153385 1.092411 3.482307 9.176855 8.245724 9.259238 9.861567 7.588145 9.999430 11.151815 12.144644 4.694505 4.739494 6.719424 7.189017 6.457964 4.950895 5.946241 4.263713 2.297874 8.565145 8.810220 9.978073 1.775188 0.000000 7.813146 7.269712 12.090158 5.613542 4.536793 5.805057 6.653566 5.693575 3.205515 6.921698 2.154732 9.045707 1.096599 2.790130 10.223994 9.147130 10.280696 10.964670 8.314299 11.030273 12.050684 12.947470 4.814309 5.855419 6.872881 7.617037 6.529812 5.448195 6.773448 5.296725 3.410870 9.275360 9.983674 10.950927 1.756724 1.775069 0.000000 6.567478 5.515335 10.654757 5.325745 3.861456 5.074218 6.065674 6.185043 3.244898 5.580866 2.145932 7.452586 2.772848 1.096316 8.866961 7.314677 8.539179 9.458798 6.181552 9.187329 9.944253 10.670304 3.490509 5.479057 5.780211 7.093729 6.219528 6.259825 7.211608 6.069523 4.117662 7.483067 8.955003 9.557157 2.584311 3.779078 3.118114 0.000000 7.222241 5.977284 11.628518 5.061406 3.844806 5.327917 5.626284 5.738648 3.235949 6.066249 2.146257 8.246339 2.785546 1.096392 9.615062 8.394893 9.675357 10.421540 7.423857 10.498260 11.273664 11.999384 3.506563 5.834829 5.481974 6.710636 5.471422 5.512359 6.796608 5.778044 4.113172 8.184347 9.624586 10.197021 3.141051 3.787232 2.596559 1.755767 0.000000 5.710353 4.280067 10.068790 4.027881 2.715485 4.055972 4.483101 5.086413 2.720576 4.511173 2.186915 6.618752 3.493164 1.089946 8.035311 6.798229 8.113700 8.847801 5.856595 9.000543 9.706069 10.395922 2.040775 4.742068 4.120624 5.540282 4.595170 5.129330 6.049828 5.256928 3.796319 6.479127 8.151155 8.576129 3.797190 4.337175 3.802587 1.769804 1.769276 0.000000 3.401757 3.037581 5.458833 5.861306 5.186013 4.616000 6.137491 7.175916 5.994311 3.424807 6.414765 2.870340 7.567381 6.215197 4.229285 2.120597 3.239245 4.323427 1.095136 3.930356 4.263136 4.850317 4.776427 5.027205 5.444633 6.466457 7.071880 7.976412 7.534824 7.271636 6.564152 2.753899 4.947264 4.811432 7.460006 7.928469 8.447778 6.061519 7.226344 5.568681 0.000000 2.754318 3.106462 5.505050 5.100392 4.290716 3.666546 5.794426 6.217614 4.808296 2.890334 5.290512 2.875617 6.278787 5.432010 4.186392 2.127540 3.268721 4.342632 1.095021 3.986979 4.844354 5.729263 4.191870 3.789526 5.359785 6.193610 6.727214 7.066120 6.663872 6.086703 5.203456 3.288787 4.544843 5.044250 6.157452 6.494249 7.256542 5.282106 6.516210 5.026924 1.756225 0.000000 4.034333 4.455914 5.140113 6.828618 6.048989 5.394151 7.402191 7.955683 6.536798 4.439614 6.892691 3.532188 7.779424 6.886618 4.565456 2.151005 2.741113 4.153662 1.089652 2.835364 3.418494 4.225351 5.854640 5.472378 6.865574 7.720768 8.359405 8.826982 8.332958 7.816814 6.922008 3.890008 5.150389 5.377781 7.491399 8.025809 8.758105 6.549318 7.954578 6.481378 1.777794 1.777465 0.000000 5.333585 6.870445 2.723885 8.881080 8.585704 7.405144 9.485925 9.645693 9.105975 6.475732 9.790801 4.447578 10.536485 10.171350 4.139569 3.363803 2.130883 2.724720 4.151802 1.094640 2.092927 3.198956 8.717018 7.098792 9.190298 9.408036 10.561966 10.696567 9.657129 9.389782 9.118282 5.183448 4.533712 4.874627 10.335725 10.450195 11.605761 9.968332 11.265361 9.817769 4.952943 4.803949 3.804014 0.000000 4.962331 6.119248 3.983594 8.275396 7.712802 6.762509 8.929567 9.186051 8.139906 5.847272 8.640106 4.218589 9.371131 8.872800 4.529023 2.774819 2.147076 3.452132 2.920058 1.093068 2.096874 3.202415 7.726007 6.562468 8.532618 9.048665 9.961266 10.170558 9.388141 8.925222 8.285426 4.862237 5.019260 5.375453 9.064826 9.415597 10.420361 8.549685 9.962920 8.551627 3.748422 3.571525 2.259349 1.758545 0.000000 7.561677 8.041760 5.162957 10.930463 10.548122 9.615090 11.061421 12.077761 11.347121 8.295078 11.830435 6.235696 12.823445 11.688629 6.275000 5.227721 4.515432 5.148375 5.528650 3.733803 2.270299 1.066237 10.249620 9.752058 10.397528 11.022965 12.084195 13.022726 12.133336 12.118091 11.717248 6.234436 7.202528 6.451104 12.557881 13.054632 13.782068 11.382600 12.704566 11.082301 5.541301 6.599107 5.074006 4.222828 4.226376 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:.4765,-.9687,-.2619;-.5425,-.5727,1.723;4.979,-1.4781,-1.2181;-3.0712,-1.6614,.1516;-3.1216,-.1573,.2378;-1.8457,-.8422,-.2815;-3.0357,-2.4494,1.4465;-3.7999,-2.3865,-.9646;-3.9069,.692,-.6842;-.6162,-.7756,.5232;-4.5507,1.8302,-.3775;1.7972,-.9019,.3425;-5.3146,2.5914,-1.4313;-4.5921,2.4603,.9901;2.7358,-1.8898,-.3468;2.4124,.4651,.1149;3.6214,.3616,-.476;3.9304,-1.0476,-.7459;1.7051,1.6913,.5636;4.5878,1.4649,-.824;5.5601,1.7055,.2431;6.3509,1.8937,1.1314;-3.0069,.216,1.2487;-1.6769,-.8056,-1.3502;-2.5535,-1.9014,2.2553;-2.5043,-3.3963,1.3064;-4.0597,-2.6824,1.7552;-4.8528,-2.5223,-.6969;-3.3608,-3.3775,-1.1142;-3.7568,-1.8525,-1.9145;-3.9552,.3489,-1.7143;1.7014,-1.0962,1.4112;2.2758,-2.3015,-1.2487;3.0414,-2.7212,.2898;-4.9226,3.6106,-1.532;-5.2646,2.1051,-2.4082;-6.3694,2.691,-1.1484;-4.1988,3.4827,.9456;-5.6292,2.5423,1.336;-4.027,1.9126,1.7442;1.5343,1.6427,1.6443;.7183,1.7519,.0929;2.2618,2.5996,.3344;5.124,1.1917,-1.7383;4.0461,2.3904,-1.0357;7.053,2.062,1.916; 0.4901549 0.1174808 0.1045363 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= 1.71D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.52D-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= 643 643 643 643 643 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.383577810818 -964.383577811 1 9.601052890579e+02 -5.700151559894e+03 2.047807017916e+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. PT375.500S Fri Sep 6 11:21:01 2024 -19.17722 -19.12401 -19.12165 -10.31460 -10.27021 -10.24557 -10.21331 -10.20295 -10.19898 -10.19450 -10.18768 -10.18496 -10.18425 -10.18000 -10.17619 -10.17031 -10.16731 -10.16119 -10.15655 -10.15567 -10.15511 -10.15487 -1.11479 -1.05282 -1.03135 -0.88556 -0.87659 -0.80771 -0.80557 -0.76501 -0.74804 -0.73597 -0.71508 -0.69178 -0.68676 -0.68524 -0.67591 -0.63279 -0.58038 -0.57021 -0.55566 -0.54355 -0.53580 -0.52411 -0.50137 -0.49449 -0.48197 -0.47825 -0.47115 -0.46633 -0.45802 -0.45240 -0.43977 -0.43032 -0.42795 -0.42405 -0.42050 -0.41872 -0.40575 -0.40399 -0.39750 -0.39640 -0.38836 -0.38153 -0.37853 -0.37780 -0.37517 -0.36762 -0.36298 -0.36002 -0.35150 -0.32754 -0.32047 -0.31702 -0.29780 -0.29175 -0.28446 -0.28187 -0.27301 -0.26775 -0.22751 -0.06513 -0.01854 0.00147 0.00956 0.01547 0.01726 0.01786 0.02111 0.02427 0.02944 0.03146 0.03556 0.04037 0.04281 0.04426 0.04921 0.05059 0.05367 0.05806 0.05981 0.06043 0.06521 0.06700 0.07115 0.07262 0.07739 0.07953 0.08196 0.08418 0.08822 0.09251 0.09419 0.09743 0.10331 0.10574 0.10852 0.11032 0.11571 0.11743 0.12019 0.12494 0.12820 0.13148 0.13408 0.13685 0.14138 0.14259 0.14521 0.14783 0.15062 0.15125 0.15568 0.15721 0.16016 0.16586 0.16883 0.17337 0.17599 0.17920 0.18199 0.18387 0.18441 0.18514 0.19116 0.19605 0.19748 0.19849 0.20024 0.20412 0.20511 0.20773 0.20936 0.21321 0.21479 0.21965 0.22055 0.22367 0.22726 0.22921 0.23199 0.23269 0.23860 0.24132 0.24308 0.24703 0.24933 0.24986 0.25149 0.25485 0.25520 0.25728 0.26416 0.26775 0.27000 0.27095 0.27538 0.27609 0.28008 0.28602 0.28738 0.28823 0.29218 0.29420 0.29569 0.29705 0.30321 0.30946 0.31119 0.31260 0.31543 0.31875 0.32217 0.32783 0.33068 0.33597 0.33852 0.34619 0.35225 0.35753 0.36004 0.36234 0.36708 0.37495 0.37823 0.38573 0.39172 0.39467 0.39762 0.40565 0.40802 0.42221 0.42580 0.43035 0.43539 0.44336 0.44989 0.45188 0.45792 0.46102 0.46638 0.47677 0.47871 0.48896 0.49605 0.50710 0.51693 0.51876 0.52456 0.53090 0.54098 0.54626 0.55621 0.56388 0.56603 0.57004 0.57328 0.58171 0.58629 0.58901 0.59524 0.60316 0.60731 0.61185 0.61869 0.61976 0.62690 0.62723 0.63200 0.63849 0.64106 0.64874 0.65327 0.65504 0.66089 0.66554 0.66760 0.66930 0.67442 0.67700 0.68457 0.68665 0.69090 0.69297 0.69795 0.70026 0.70399 0.70860 0.71297 0.72018 0.72221 0.72645 0.73089 0.73386 0.73460 0.73907 0.74189 0.74758 0.74811 0.75070 0.75927 0.76343 0.77044 0.77486 0.78375 0.78723 0.78952 0.79460 0.79913 0.81459 0.82149 0.82777 0.84146 0.84864 0.85286 0.85766 0.86713 0.88465 0.89088 0.90540 0.91314 0.92195 0.93022 0.93149 0.95026 0.95913 0.97221 0.98642 0.99581 1.00538 1.01397 1.02326 1.03282 1.04255 1.05007 1.06284 1.07401 1.08533 1.09413 1.09500 1.10321 1.11370 1.13842 1.14614 1.15472 1.16483 1.16964 1.18152 1.19376 1.20371 1.21349 1.21622 1.22911 1.23174 1.24961 1.25589 1.26646 1.27187 1.29030 1.29682 1.31556 1.32259 1.32723 1.34740 1.35881 1.36170 1.37877 1.38277 1.38657 1.39979 1.40922 1.41977 1.42580 1.43500 1.45087 1.45781 1.46529 1.47190 1.47257 1.47559 1.48255 1.49437 1.49662 1.50288 1.51251 1.51644 1.52256 1.53628 1.54758 1.55215 1.55772 1.56104 1.57042 1.58640 1.58935 1.59337 1.59767 1.60137 1.60762 1.61133 1.61642 1.61969 1.62412 1.63409 1.64586 1.64961 1.65646 1.66446 1.66931 1.67218 1.68847 1.69265 1.69488 1.70053 1.70763 1.70958 1.71825 1.72198 1.73178 1.73340 1.74522 1.75243 1.75675 1.75889 1.76232 1.76730 1.78592 1.78649 1.79119 1.80661 1.83119 1.83401 1.83866 1.84365 1.85818 1.86712 1.87593 1.89085 1.89923 1.90337 1.90780 1.91179 1.92918 1.93860 1.96301 1.97032 1.97384 1.97876 2.00368 2.00614 2.01163 2.01474 2.03188 2.04543 2.05224 2.06201 2.06525 2.08031 2.08797 2.09801 2.10449 2.11403 2.12658 2.14068 2.14467 2.15559 2.16883 2.18260 2.18955 2.19371 2.21373 2.22120 2.23914 2.24680 2.26635 2.28901 2.31236 2.31801 2.33019 2.33182 2.34778 2.36869 2.38500 2.39489 2.41144 2.43087 2.44397 2.45396 2.46629 2.47770 2.47831 2.48342 2.48807 2.50505 2.51071 2.51984 2.52434 2.53465 2.54425 2.55051 2.55232 2.55872 2.56472 2.56527 2.56905 2.58760 2.59948 2.60961 2.61619 2.62410 2.63124 2.63444 2.63774 2.64345 2.65473 2.66227 2.66546 2.66835 2.68357 2.68944 2.69981 2.70757 2.72927 2.73195 2.73901 2.73972 2.75879 2.77393 2.77966 2.78444 2.79638 2.82703 2.83569 2.84282 2.84600 2.85646 2.86433 2.87065 2.88081 2.88528 2.88540 2.89860 2.90689 2.91153 2.92017 2.93228 2.94209 2.94838 2.97342 2.98800 2.99426 3.00782 3.01483 3.02563 3.04637 3.05571 3.07877 3.08820 3.09691 3.10877 3.11210 3.12774 3.14842 3.16233 3.17284 3.19113 3.21247 3.22946 3.23338 3.24546 3.26351 3.27998 3.30966 3.32570 3.34049 3.36122 3.36777 3.37782 3.45853 3.49809 3.51975 3.53734 3.58071 3.61461 3.65442 3.65997 3.67929 3.70252 3.76074 3.76924 3.80229 3.81312 3.82135 3.83225 3.83632 3.84259 3.84618 3.85460 3.85825 3.86025 3.90037 3.92740 4.04876 4.09477 4.14853 4.15257 4.16994 4.22221 4.26847 4.28106 4.31195 4.40419 4.41122 4.53388 4.57313 4.59666 5.06605 5.09857 5.13245 5.21102 5.29577 5.38637 5.65664 5.72438 5.90250 23.55061 23.64679 23.69920 23.80903 23.82687 23.85410 23.88072 23.88958 23.90753 23.94228 23.94974 23.97568 23.99270 23.99816 23.99876 24.02714 24.20555 24.24741 25.12465 49.92526 50.01157 50.02172 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 0.133101 -0.344728 -0.449687 0.341531 0.627766 0.015412 -0.583642 -0.595107 -0.305162 -0.541952 0.202253 -0.480544 -0.643920 -0.793117 -0.643585 0.538943 0.759768 -0.023964 -0.674867 -0.311327 0.615559 -1.138365 0.167366 0.188168 0.156381 0.159523 0.162035 0.160937 0.163235 0.154055 0.139596 0.236788 0.234697 0.225861 0.158666 0.151145 0.160466 0.163412 0.165733 0.153702 0.202980 0.199218 0.177931 0.207260 0.199959 0.206517 -0.00000 -6.6077 2.3751 -0.4064 7.0334 -159.6575 -126.2444 -135.5529 11.8245 14.6509 -2.6429 -19.1726 14.2405 4.9320 11.8245 14.6509 -2.6429 -269.3451 -10.3349 -9.7198 -32.1148 85.0688 84.2067 4.6816 8.4857 7.2803 -20.7262 -12318.4551 -2340.6665 -861.6202 343.5222 567.0883 -56.7176 -19.2666 45.1508 14.4891 -2296.0452 -1915.8874 -541.5371 -45.0493 34.7314 56.5462 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction Prallethrin_RR CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3835778 RMSD=3.799e-09 Dipole=-2.6141458,0.8668376,-0.2682396 Quadrupole=-15.0117979,10.6896724,4.3221255,8.9988758,9.997044,-2.0212107 PG=C01 [X(C19H24O3)] 0 0.3879341438 -0.9496332367 -0.1740985105 0 -0.677094013 -0.4457108689 1.7615332164 0 4.9174386212 -1.4254771819 -1.0130142206 0 -3.152613397 -1.6883999976 0.2200641621 0 -3.234549419 -0.1832648768 0.2057408624 0 -1.9354784061 -0.8737114983 -0.2440286863 0 -3.1267215799 -2.3886975787 1.5645949282 0 -3.844995772 -2.5004056489 -0.8588257298 0 -4.0185634448 0.5868718035 -0.784313475 0 -0.7234461406 -0.7284378953 0.5766335257 0 -4.6906843203 1.728915835 -0.5651298999 0 1.6950745541 -0.8154213801 0.4483555016 0 -5.4489027313 2.4030256923 -1.6805316326 0 -4.7711739167 2.4464079366 0.7568364967 0 2.6663072289 -1.8264083699 -0.1571537952 0 2.2872939038 0.5463954685 0.1421212467 0 3.5093108149 0.4298548999 -0.4186547988 0 3.8514876372 -0.987134339 -0.5893171638 0 1.5471846348 1.784227169 0.4960658693 0 4.460179838 1.5281565426 -0.8212077881 0 5.4066011132 1.8587609619 0.2451128748 0 6.1760626251 2.1214661651 1.1331932513 0 -3.1470277807 0.2579106529 1.1916944373 0 -1.7467325905 -0.9037735775 -1.3095964842 0 -2.6712828762 -1.7788027772 2.3440303577 0 -2.5739388208 -3.3313309679 1.4968800494 0 -4.1516941648 -2.6225376041 1.8693769408 0 -4.8999861034 -2.6405875092 -0.6018276887 0 -3.3834477592 -3.4896338096 -0.9347709771 0 -3.7940768333 -2.0290952397 -1.8410411051 0 -4.0399827266 0.1759705103 -1.7902800447 0 1.5824335106 -0.9411181538 1.5256181878 0 2.2322253763 -2.3059738888 -1.0380272188 0 2.9759456301 -2.6075878841 0.5384062977 0 -5.0753365954 3.4214746054 -1.8412425821 0 -5.3703103989 1.8547970852 -2.6221418732 0 -6.5107651396 2.4987025328 -1.4239689563 0 -4.3975209141 3.4717467713 0.6520887617 0 -5.8162683594 2.5290705604 1.0778047227 0 -4.210043142 1.9615355179 1.5555939884 0 1.3563503696 1.8030531022 1.5742823132 0 0.5686672898 1.792930039 0.0046397938 0 2.0900757014 2.6870124609 0.2175167464 0 5.0194375817 1.2068957712 -1.7056616769 0 3.9044104934 2.4260974212 -1.1033800236 0 6.8593317634 2.3556920473 1.9175041194 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=Water) 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:.3879,-.9496,-.1741;-.6771,-.4457,1.7615;4.9174,-1.4255,-1.013;-3.1526,-1.6884,.2201;-3.2345,-.1833,.2057;-1.9355,-.8737,-.244;-3.1267,-2.3887,1.5646;-3.845,-2.5004,-.8588;-4.0186,.5869,-.7843;-.7234,-.7284,.5766;-4.6907,1.7289,-.5651;1.6951,-.8154,.4484;-5.4489,2.403,-1.6805;-4.7712,2.4464,.7568;2.6663,-1.8264,-.1572;2.2873,.5464,.1421;3.5093,.4299,-.4187;3.8515,-.9871,-.5893;1.5472,1.7842,.4961;4.4602,1.5282,-.8212;5.4066,1.8588,.2451;6.1761,2.1215,1.1332;-3.147,.2579,1.1917;-1.7467,-.9038,-1.3096;-2.6713,-1.7788,2.344;-2.5739,-3.3313,1.4969;-4.1517,-2.6225,1.8694;-4.9,-2.6406,-.6018;-3.3834,-3.4896,-.9348;-3.7941,-2.0291,-1.841;-4.04,.176,-1.7903;1.5824,-.9411,1.5256;2.2322,-2.306,-1.038;2.9759,-2.6076,.5384;-5.0753,3.4215,-1.8412;-5.3703,1.8548,-2.6221;-6.5108,2.4987,-1.424;-4.3975,3.4717,.6521;-5.8163,2.5291,1.0778;-4.21,1.9615,1.5556;1.3563,1.8031,1.5743;.5687,1.7929,.0046;2.0901,2.687,.2175;5.0194,1.2069,-1.7057;3.9044,2.4261,-1.1034;6.8593,2.3557,1.9175; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Prallethrin_RR CONF2 water 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 1727.8834334895 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 -0.0451530348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.266030 0.000000 4.631049 6.321143 0.000000 3.638216 3.169953 8.167947 0.000000 3.722094 3.004987 8.335668 1.507432 0.000000 2.325704 2.406033 6.917966 1.536397 1.538374 0.000000 4.176933 3.132835 8.501787 1.516196 2.592691 2.642984 0.000000 4.559763 4.596048 8.829468 1.517481 2.622039 2.582705 2.530092 0.000000 4.706424 4.325850 9.162641 2.633535 1.479188 2.600856 3.894453 3.093050 0.000000 1.359298 1.219045 5.901900 2.636195 2.596231 1.470923 3.083547 3.865810 3.800002 0.000000 5.754989 5.123599 10.122590 3.828869 2.524085 3.803674 4.892489 4.323032 1.343150 4.804289 0.000000 1.453987 2.736477 3.590460 4.930952 4.975910 3.696445 5.193352 5.936352 6.010953 2.423482 6.948289 0.000000 6.897704 6.537069 11.070865 5.062112 3.892336 5.014449 6.235702 5.224113 2.479414 6.101705 1.507793 8.119543 0.000000 6.246289 5.112265 10.582678 4.472639 3.095174 4.479519 5.170584 5.285748 2.529712 5.147448 1.506276 7.248935 2.530210 0.000000 2.441312 4.094633 2.441482 5.832768 6.136100 4.700171 6.069577 6.583592 7.134756 3.637913 8.181204 1.527098 9.277145 8.626034 0.000000 2.438373 3.520563 3.484291 5.881579 5.570207 4.471870 6.320583 6.920251 6.373677 3.298266 7.112717 1.516261 8.161978 7.335522 2.421449 0.000000 3.421372 4.800606 2.403819 7.019701 6.800400 5.601385 7.477596 7.928808 7.538385 4.499830 8.303550 2.365137 9.259337 8.603179 2.422759 1.349584 0.000000 3.488555 5.131051 1.227972 7.085499 7.175670 5.798367 7.436338 7.848470 8.028276 4.728254 8.963605 2.399243 9.958976 9.378253 1.515189 2.309419 1.467675 0.000000 3.044171 3.394326 4.892662 5.850078 5.178831 4.443120 6.356135 7.019218 5.835288 3.387586 6.327733 2.604289 7.352940 6.358313 3.836120 1.485014 2.553620 3.764082 0.000000 4.810549 6.079333 2.994967 8.329772 7.949368 6.856132 8.865375 9.230746 8.530912 5.823758 9.156648 3.840567 9.984676 9.410170 3.861613 2.571632 1.507470 2.598262 3.207230 0.000000 5.766267 6.679930 3.550829 9.265157 8.879240 7.849318 9.622865 10.286547 9.566146 6.661905 10.130574 4.579082 11.038401 10.207561 4.609935 3.385703 2.466185 3.348697 3.868285 1.463575 0.000000 6.681549 7.345132 4.332568 10.117958 9.733015 8.755851 10.347438 11.213895 10.486287 7.485648 11.005662 5.401256 11.963952 10.958523 5.437747 4.311101 3.518714 4.246656 4.684674 2.667574 1.204065 0.000000 3.977375 2.630660 8.528198 2.175367 1.083698 2.193108 2.672827 3.507150 2.184582 2.687923 2.762818 5.015032 4.260262 2.759796 6.321285 5.542263 6.850521 7.328121 4.984894 7.970879 8.753474 9.507696 0.000000 2.418318 3.284172 6.691137 2.220811 2.242539 1.082573 3.517150 2.674909 2.767519 2.153073 4.018972 3.865778 4.977809 4.963981 4.653418 4.525908 5.495301 5.644982 4.619053 6.684203 7.824251 8.825530 3.093023 0.000000 4.048124 2.468446 8.305617 2.179698 2.726773 2.838776 1.089457 3.486632 4.147061 2.832142 4.984505 4.856621 6.434280 4.978065 5.894748 5.902748 7.121119 7.195679 5.822854 8.474224 9.104369 9.744421 2.387973 3.869038 0.000000 4.151788 3.463360 8.127274 2.159710 3.466088 3.078683 1.094857 2.802744 4.758476 3.323587 5.859914 5.064946 7.158506 6.225574 5.697438 6.364253 7.404169 7.150775 6.644864 8.858159 9.601718 10.316385 3.647496 3.801791 1.771294 0.000000 5.251916 4.101591 9.591157 2.142664 3.091746 3.526541 1.094597 2.748103 4.166546 4.124522 5.015225 6.282490 6.288155 5.226443 7.157220 7.381471 8.558223 8.530571 7.333674 9.931359 10.680884 11.389034 3.124994 4.340952 1.768842 1.769309 0.000000 5.568158 5.313735 9.900879 2.153016 3.076407 3.469608 2.810926 1.094853 3.350627 4.742212 4.374667 6.923073 5.186805 5.266886 7.622953 7.897298 8.954186 8.906310 7.896225 10.248866 11.277730 12.180571 3.832868 3.668851 3.793135 3.208145 2.582076 0.000000 4.610157 4.884657 8.554039 2.152062 3.500716 3.068679 2.743137 1.094242 4.128427 4.121184 5.392473 5.903883 6.288537 6.326445 6.322226 7.043191 7.945998 7.663298 7.360166 9.312014 10.356757 11.275866 4.315303 3.083181 3.766253 2.567740 3.034024 1.769638 0.000000 4.629595 5.020083 8.771573 2.185338 2.812379 2.709197 3.488987 1.090630 2.830256 4.118936 4.068722 6.070018 4.733699 5.266290 6.679305 6.895590 7.836395 7.817106 6.966532 9.045820 10.203918 11.201648 3.853123 2.395913 4.340292 3.785006 3.774555 1.769918 1.767234 0.000000 4.846181 4.930607 9.132589 2.881802 2.182171 2.814545 4.320504 2.840531 1.086861 4.173685 2.082317 6.235802 2.637589 3.489603 7.186859 6.626147 7.677086 8.066624 6.247424 8.661424 9.808800 10.802742 3.113881 2.579903 4.773573 5.025522 4.608385 3.175693 3.820941 2.219316 0.000000 2.077484 2.325199 4.219184 4.968256 5.051707 3.938515 4.926779 6.129758 6.248336 2.502576 7.131081 1.090405 8.420355 7.241180 2.188662 2.150253 3.061474 3.102205 2.913542 4.459410 4.909509 5.534876 4.890499 4.373006 4.411986 4.794724 5.985446 7.031073 6.099871 6.436222 6.622283 0.000000 2.446925 4.445476 2.825999 5.564232 5.994871 4.477897 5.958087 6.082971 6.892408 3.719105 8.026870 2.172467 9.032564 8.651836 1.092862 3.087360 3.082098 2.136045 4.421817 4.439746 5.391486 6.314291 6.362509 4.227531 5.980018 5.529586 7.021940 7.153368 5.739991 6.085870 6.787233 2.976128 0.000000 3.155040 4.417516 2.752033 6.205279 6.675197 5.266936 6.192215 6.963403 7.802392 4.149478 8.876952 2.204677 10.050274 9.252483 1.090835 3.252521 3.229010 2.159677 4.618570 4.599553 5.093366 5.740947 6.791809 5.349933 5.986514 5.678353 7.250859 7.958111 6.587119 7.199280 7.899002 2.386123 1.768964 0.000000 7.192585 6.876020 11.137076 5.835809 4.535723 5.555036 7.011058 6.127605 3.204503 6.481269 2.154339 8.308551 1.096639 2.791646 9.503130 8.149119 9.201615 10.034508 7.211198 9.775029 10.801202 11.710306 4.788029 5.483614 7.094989 7.937281 7.152055 6.189951 7.172698 5.599137 3.407030 8.642562 9.319296 10.336124 0.000000 6.856758 6.821673 10.917292 5.054756 4.088043 4.989815 6.369435 4.940006 2.610070 6.204725 2.170031 8.153385 1.092411 3.482307 9.176855 8.245724 9.259238 9.861567 7.588145 9.999430 11.151815 12.144644 4.694505 4.739494 6.719424 7.189017 6.457964 4.950895 5.946241 4.263713 2.297874 8.565145 8.810220 9.978073 1.775188 0.000000 7.813146 7.269712 12.090158 5.613542 4.536793 5.805057 6.653566 5.693575 3.205515 6.921698 2.154732 9.045707 1.096599 2.790130 10.223994 9.147130 10.280696 10.964670 8.314299 11.030273 12.050684 12.947470 4.814309 5.855419 6.872881 7.617037 6.529812 5.448195 6.773448 5.296725 3.410870 9.275360 9.983674 10.950927 1.756724 1.775069 0.000000 6.567478 5.515335 10.654757 5.325745 3.861456 5.074218 6.065674 6.185043 3.244898 5.580866 2.145932 7.452586 2.772848 1.096316 8.866961 7.314677 8.539179 9.458798 6.181552 9.187329 9.944253 10.670304 3.490509 5.479057 5.780211 7.093729 6.219528 6.259825 7.211608 6.069523 4.117662 7.483067 8.955003 9.557157 2.584311 3.779078 3.118114 0.000000 7.222241 5.977284 11.628518 5.061406 3.844806 5.327917 5.626284 5.738648 3.235949 6.066249 2.146257 8.246339 2.785546 1.096392 9.615062 8.394893 9.675357 10.421540 7.423857 10.498260 11.273664 11.999384 3.506563 5.834829 5.481974 6.710636 5.471422 5.512359 6.796608 5.778044 4.113172 8.184347 9.624586 10.197021 3.141051 3.787232 2.596559 1.755767 0.000000 5.710353 4.280067 10.068790 4.027881 2.715485 4.055972 4.483101 5.086413 2.720576 4.511173 2.186915 6.618752 3.493164 1.089946 8.035311 6.798229 8.113700 8.847801 5.856595 9.000543 9.706069 10.395922 2.040775 4.742068 4.120624 5.540282 4.595170 5.129330 6.049828 5.256928 3.796319 6.479127 8.151155 8.576129 3.797190 4.337175 3.802587 1.769804 1.769276 0.000000 3.401757 3.037581 5.458833 5.861306 5.186013 4.616000 6.137491 7.175916 5.994311 3.424807 6.414765 2.870340 7.567381 6.215197 4.229285 2.120597 3.239245 4.323427 1.095136 3.930356 4.263136 4.850317 4.776427 5.027205 5.444633 6.466457 7.071880 7.976412 7.534824 7.271636 6.564152 2.753899 4.947264 4.811432 7.460006 7.928469 8.447778 6.061519 7.226344 5.568681 0.000000 2.754318 3.106462 5.505050 5.100392 4.290716 3.666546 5.794426 6.217614 4.808296 2.890334 5.290512 2.875617 6.278787 5.432010 4.186392 2.127540 3.268721 4.342632 1.095021 3.986979 4.844354 5.729263 4.191870 3.789526 5.359785 6.193610 6.727214 7.066120 6.663872 6.086703 5.203456 3.288787 4.544843 5.044250 6.157452 6.494249 7.256542 5.282106 6.516210 5.026924 1.756225 0.000000 4.034333 4.455914 5.140113 6.828618 6.048989 5.394151 7.402191 7.955683 6.536798 4.439614 6.892691 3.532188 7.779424 6.886618 4.565456 2.151005 2.741113 4.153662 1.089652 2.835364 3.418494 4.225351 5.854640 5.472378 6.865574 7.720768 8.359405 8.826982 8.332958 7.816814 6.922008 3.890008 5.150389 5.377781 7.491399 8.025809 8.758105 6.549318 7.954578 6.481378 1.777794 1.777465 0.000000 5.333585 6.870445 2.723885 8.881080 8.585704 7.405144 9.485925 9.645693 9.105975 6.475732 9.790801 4.447578 10.536485 10.171350 4.139569 3.363803 2.130883 2.724720 4.151802 1.094640 2.092927 3.198956 8.717018 7.098792 9.190298 9.408036 10.561966 10.696567 9.657129 9.389782 9.118282 5.183448 4.533712 4.874627 10.335725 10.450195 11.605761 9.968332 11.265361 9.817769 4.952943 4.803949 3.804014 0.000000 4.962331 6.119248 3.983594 8.275396 7.712802 6.762509 8.929567 9.186051 8.139906 5.847272 8.640106 4.218589 9.371131 8.872800 4.529023 2.774819 2.147076 3.452132 2.920058 1.093068 2.096874 3.202415 7.726007 6.562468 8.532618 9.048665 9.961266 10.170558 9.388141 8.925222 8.285426 4.862237 5.019260 5.375453 9.064826 9.415597 10.420361 8.549685 9.962920 8.551627 3.748422 3.571525 2.259349 1.758545 0.000000 7.561677 8.041760 5.162957 10.930463 10.548122 9.615090 11.061421 12.077761 11.347121 8.295078 11.830435 6.235696 12.823445 11.688629 6.275000 5.227721 4.515432 5.148375 5.528650 3.733803 2.270299 1.066237 10.249620 9.752058 10.397528 11.022965 12.084195 13.022726 12.133336 12.118091 11.717248 6.234436 7.202528 6.451104 12.557881 13.054632 13.782068 11.382600 12.704566 11.082301 5.541301 6.599107 5.074006 4.222828 4.226376 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:.4765,-.9687,-.2619;-.5425,-.5727,1.723;4.979,-1.4781,-1.2181;-3.0712,-1.6614,.1516;-3.1216,-.1573,.2378;-1.8457,-.8422,-.2815;-3.0357,-2.4494,1.4465;-3.7999,-2.3865,-.9646;-3.9069,.692,-.6842;-.6162,-.7756,.5232;-4.5507,1.8302,-.3775;1.7972,-.9019,.3425;-5.3146,2.5914,-1.4313;-4.5921,2.4603,.9901;2.7358,-1.8898,-.3468;2.4124,.4651,.1149;3.6214,.3616,-.476;3.9304,-1.0476,-.7459;1.7051,1.6913,.5636;4.5878,1.4649,-.824;5.5601,1.7055,.2431;6.3509,1.8937,1.1314;-3.0069,.216,1.2487;-1.6769,-.8056,-1.3502;-2.5535,-1.9014,2.2553;-2.5043,-3.3963,1.3064;-4.0597,-2.6824,1.7552;-4.8528,-2.5223,-.6969;-3.3608,-3.3775,-1.1142;-3.7568,-1.8525,-1.9145;-3.9552,.3489,-1.7143;1.7014,-1.0962,1.4112;2.2758,-2.3015,-1.2487;3.0414,-2.7212,.2898;-4.9226,3.6106,-1.532;-5.2646,2.1051,-2.4082;-6.3694,2.691,-1.1484;-4.1988,3.4827,.9456;-5.6292,2.5423,1.336;-4.027,1.9126,1.7442;1.5343,1.6427,1.6443;.7183,1.7519,.0929;2.2618,2.5996,.3344;5.124,1.1917,-1.7383;4.0461,2.3904,-1.0357;7.053,2.062,1.916; 0.4901549 0.1174808 0.1045363 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= 1.71D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.52D-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= 643 643 643 643 643 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.383577810816 -964.383577811 1 9.601052890579e+02 -5.700151559894e+03 2.047807017916e+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 4.0074 309.38 0.0181 0.000 80 82 0.10260 81 82 0.69784 -964.236306818 2 Singlet-A 4.0800 303.88 0.0023 0.000 76 82 -0.12137 80 82 0.66867 81 82 -0.10842 3 Singlet-A 4.9999 247.97 0.2230 0.000 81 83 0.69051 4 Singlet-A 5.1285 241.76 0.0538 0.000 75 82 -0.10168 76 82 0.25974 77 82 0.36356 78 82 0.14975 79 82 0.50498 5 Singlet-A 5.2159 237.70 0.0657 0.000 76 82 -0.27121 77 82 0.53992 78 82 0.19380 79 82 -0.28643 6 Singlet-A 5.3325 232.51 0.0153 0.000 75 82 -0.15366 76 82 -0.10182 77 82 -0.24085 78 82 0.61976 7 Singlet-A 5.4658 226.84 0.3205 0.000 74 82 -0.13365 76 82 0.55419 79 82 -0.34217 80 82 0.14130 8 Singlet-A 5.5786 222.25 0.0126 0.000 81 84 0.54778 81 85 0.41670 9 Singlet-A 5.6302 220.21 0.0326 0.000 75 82 0.61395 75 83 0.18936 78 82 0.17353 79 82 0.13104 10 Singlet-A 5.8787 210.91 0.0655 0.000 74 82 -0.28548 75 82 -0.18098 75 83 0.40717 76 82 -0.10686 76 83 0.14746 78 83 -0.23077 79 83 -0.29035 PT17144.300S Fri Sep 6 11:57:33 2024 -19.17722 -19.12401 -19.12165 -10.31460 -10.27021 -10.24557 -10.21331 -10.20295 -10.19898 -10.19450 -10.18768 -10.18496 -10.18425 -10.18000 -10.17619 -10.17031 -10.16731 -10.16119 -10.15655 -10.15567 -10.15511 -10.15487 -1.11479 -1.05282 -1.03135 -0.88556 -0.87659 -0.80771 -0.80557 -0.76501 -0.74804 -0.73597 -0.71508 -0.69178 -0.68676 -0.68524 -0.67591 -0.63279 -0.58038 -0.57021 -0.55566 -0.54355 -0.53580 -0.52411 -0.50137 -0.49449 -0.48197 -0.47825 -0.47115 -0.46633 -0.45802 -0.45240 -0.43977 -0.43032 -0.42795 -0.42405 -0.42050 -0.41872 -0.40575 -0.40399 -0.39750 -0.39640 -0.38836 -0.38153 -0.37853 -0.37780 -0.37517 -0.36762 -0.36298 -0.36002 -0.35150 -0.32754 -0.32047 -0.31702 -0.29780 -0.29175 -0.28446 -0.28187 -0.27301 -0.26775 -0.22751 -0.06513 -0.01854 0.00147 0.00956 0.01547 0.01726 0.01786 0.02111 0.02427 0.02944 0.03146 0.03556 0.04037 0.04281 0.04426 0.04921 0.05059 0.05367 0.05806 0.05981 0.06043 0.06521 0.06700 0.07115 0.07262 0.07739 0.07953 0.08196 0.08418 0.08822 0.09251 0.09419 0.09743 0.10331 0.10574 0.10852 0.11032 0.11571 0.11743 0.12019 0.12494 0.12820 0.13148 0.13408 0.13685 0.14138 0.14259 0.14521 0.14783 0.15062 0.15125 0.15568 0.15721 0.16016 0.16586 0.16883 0.17337 0.17599 0.17920 0.18199 0.18387 0.18441 0.18514 0.19116 0.19605 0.19748 0.19849 0.20024 0.20412 0.20511 0.20773 0.20936 0.21321 0.21479 0.21965 0.22055 0.22367 0.22726 0.22921 0.23199 0.23269 0.23860 0.24132 0.24308 0.24703 0.24933 0.24986 0.25149 0.25485 0.25520 0.25728 0.26416 0.26775 0.27000 0.27095 0.27538 0.27609 0.28008 0.28602 0.28738 0.28823 0.29218 0.29420 0.29569 0.29705 0.30321 0.30946 0.31119 0.31260 0.31543 0.31875 0.32217 0.32783 0.33068 0.33597 0.33852 0.34619 0.35225 0.35753 0.36004 0.36234 0.36708 0.37495 0.37823 0.38573 0.39172 0.39467 0.39762 0.40565 0.40802 0.42221 0.42580 0.43035 0.43539 0.44336 0.44989 0.45188 0.45792 0.46102 0.46638 0.47677 0.47871 0.48896 0.49605 0.50710 0.51693 0.51876 0.52456 0.53090 0.54098 0.54626 0.55621 0.56388 0.56603 0.57004 0.57328 0.58171 0.58629 0.58901 0.59524 0.60316 0.60731 0.61185 0.61869 0.61976 0.62690 0.62723 0.63200 0.63849 0.64106 0.64874 0.65327 0.65504 0.66089 0.66554 0.66760 0.66930 0.67442 0.67700 0.68457 0.68665 0.69090 0.69297 0.69795 0.70026 0.70399 0.70860 0.71297 0.72018 0.72221 0.72645 0.73089 0.73386 0.73460 0.73907 0.74189 0.74758 0.74811 0.75070 0.75927 0.76343 0.77044 0.77486 0.78375 0.78723 0.78952 0.79460 0.79913 0.81459 0.82149 0.82777 0.84146 0.84864 0.85286 0.85766 0.86713 0.88465 0.89088 0.90540 0.91314 0.92195 0.93022 0.93149 0.95026 0.95913 0.97221 0.98642 0.99581 1.00538 1.01397 1.02326 1.03282 1.04255 1.05007 1.06284 1.07401 1.08533 1.09413 1.09500 1.10321 1.11370 1.13842 1.14614 1.15472 1.16483 1.16964 1.18152 1.19376 1.20371 1.21349 1.21622 1.22911 1.23174 1.24961 1.25589 1.26646 1.27187 1.29030 1.29682 1.31556 1.32259 1.32723 1.34740 1.35881 1.36170 1.37877 1.38277 1.38657 1.39979 1.40922 1.41977 1.42580 1.43500 1.45087 1.45781 1.46529 1.47190 1.47257 1.47559 1.48255 1.49437 1.49662 1.50288 1.51251 1.51644 1.52256 1.53628 1.54758 1.55215 1.55772 1.56104 1.57042 1.58640 1.58935 1.59337 1.59767 1.60137 1.60762 1.61133 1.61642 1.61969 1.62412 1.63409 1.64586 1.64961 1.65646 1.66446 1.66931 1.67218 1.68847 1.69265 1.69488 1.70053 1.70763 1.70958 1.71825 1.72198 1.73178 1.73340 1.74522 1.75243 1.75675 1.75889 1.76232 1.76730 1.78592 1.78649 1.79119 1.80661 1.83119 1.83401 1.83866 1.84365 1.85818 1.86712 1.87593 1.89085 1.89923 1.90337 1.90780 1.91179 1.92918 1.93860 1.96301 1.97032 1.97384 1.97876 2.00368 2.00614 2.01163 2.01474 2.03188 2.04543 2.05224 2.06201 2.06525 2.08031 2.08797 2.09801 2.10449 2.11403 2.12658 2.14068 2.14467 2.15559 2.16883 2.18260 2.18955 2.19371 2.21373 2.22120 2.23914 2.24680 2.26635 2.28901 2.31236 2.31801 2.33019 2.33182 2.34778 2.36869 2.38500 2.39489 2.41144 2.43087 2.44397 2.45396 2.46629 2.47770 2.47831 2.48342 2.48807 2.50505 2.51071 2.51984 2.52434 2.53465 2.54425 2.55051 2.55232 2.55872 2.56472 2.56527 2.56905 2.58760 2.59948 2.60961 2.61619 2.62410 2.63124 2.63444 2.63774 2.64345 2.65473 2.66227 2.66546 2.66835 2.68357 2.68944 2.69981 2.70757 2.72927 2.73195 2.73901 2.73972 2.75879 2.77393 2.77966 2.78444 2.79638 2.82703 2.83569 2.84282 2.84600 2.85646 2.86433 2.87065 2.88081 2.88528 2.88540 2.89860 2.90689 2.91153 2.92017 2.93228 2.94209 2.94838 2.97342 2.98800 2.99426 3.00782 3.01483 3.02563 3.04637 3.05571 3.07877 3.08820 3.09691 3.10877 3.11210 3.12774 3.14842 3.16233 3.17284 3.19113 3.21247 3.22946 3.23338 3.24546 3.26351 3.27998 3.30966 3.32570 3.34049 3.36122 3.36777 3.37782 3.45853 3.49809 3.51975 3.53734 3.58071 3.61461 3.65442 3.65997 3.67929 3.70252 3.76074 3.76924 3.80229 3.81312 3.82135 3.83225 3.83632 3.84259 3.84618 3.85460 3.85825 3.86025 3.90037 3.92740 4.04876 4.09477 4.14853 4.15257 4.16994 4.22221 4.26847 4.28106 4.31195 4.40419 4.41122 4.53388 4.57313 4.59666 5.06605 5.09857 5.13245 5.21102 5.29577 5.38637 5.65664 5.72438 5.90250 23.55061 23.64679 23.69920 23.80903 23.82687 23.85410 23.88072 23.88958 23.90753 23.94228 23.94974 23.97568 23.99270 23.99816 23.99876 24.02714 24.20555 24.24741 25.12465 49.92526 50.01157 50.02172 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 0.133101 -0.344728 -0.449687 0.341531 0.627766 0.015412 -0.583642 -0.595107 -0.305162 -0.541952 0.202253 -0.480544 -0.643920 -0.793117 -0.643585 0.538943 0.759768 -0.023964 -0.674867 -0.311327 0.615559 -1.138365 0.167366 0.188168 0.156381 0.159523 0.162035 0.160937 0.163235 0.154055 0.139596 0.236788 0.234697 0.225861 0.158666 0.151145 0.160466 0.163412 0.165733 0.153702 0.202980 0.199218 0.177931 0.207260 0.199959 0.206517 -0.00000 -6.6077 2.3751 -0.4064 7.0334 -159.6575 -126.2444 -135.5529 11.8245 14.6509 -2.6429 -19.1726 14.2405 4.9320 11.8245 14.6509 -2.6429 -269.3451 -10.3349 -9.7198 -32.1148 85.0688 84.2067 4.6816 8.4857 7.2803 -20.7262 -12318.4551 -2340.6665 -861.6202 343.5222 567.0883 -56.7176 -19.2666 45.1508 14.4891 -2296.0452 -1915.8874 -541.5371 -45.0493 34.7314 56.5462 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-06T00:00:00.000 0 Electronicspectrum Prallethrin_RR CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3835778 RMSD=3.290e-09 PG=C01 [X(C19H24O3)] 0 0.3879341438 -0.9496332367 -0.1740985105 0 -0.677094013 -0.4457108689 1.7615332164 0 4.9174386212 -1.4254771819 -1.0130142206 0 -3.152613397 -1.6883999976 0.2200641621 0 -3.234549419 -0.1832648768 0.2057408624 0 -1.9354784061 -0.8737114983 -0.2440286863 0 -3.1267215799 -2.3886975787 1.5645949282 0 -3.844995772 -2.5004056489 -0.8588257298 0 -4.0185634448 0.5868718035 -0.784313475 0 -0.7234461406 -0.7284378953 0.5766335257 0 -4.6906843203 1.728915835 -0.5651298999 0 1.6950745541 -0.8154213801 0.4483555016 0 -5.4489027313 2.4030256923 -1.6805316326 0 -4.7711739167 2.4464079366 0.7568364967 0 2.6663072289 -1.8264083699 -0.1571537952 0 2.2872939038 0.5463954685 0.1421212467 0 3.5093108149 0.4298548999 -0.4186547988 0 3.8514876372 -0.987134339 -0.5893171638 0 1.5471846348 1.784227169 0.4960658693 0 4.460179838 1.5281565426 -0.8212077881 0 5.4066011132 1.8587609619 0.2451128748 0 6.1760626251 2.1214661651 1.1331932513 0 -3.1470277807 0.2579106529 1.1916944373 0 -1.7467325905 -0.9037735775 -1.3095964842 0 -2.6712828762 -1.7788027772 2.3440303577 0 -2.5739388208 -3.3313309679 1.4968800494 0 -4.1516941648 -2.6225376041 1.8693769408 0 -4.8999861034 -2.6405875092 -0.6018276887 0 -3.3834477592 -3.4896338096 -0.9347709771 0 -3.7940768333 -2.0290952397 -1.8410411051 0 -4.0399827266 0.1759705103 -1.7902800447 0 1.5824335106 -0.9411181538 1.5256181878 0 2.2322253763 -2.3059738888 -1.0380272188 0 2.9759456301 -2.6075878841 0.5384062977 0 -5.0753365954 3.4214746054 -1.8412425821 0 -5.3703103989 1.8547970852 -2.6221418732 0 -6.5107651396 2.4987025328 -1.4239689563 0 -4.3975209141 3.4717467713 0.6520887617 0 -5.8162683594 2.5290705604 1.0778047227 0 -4.210043142 1.9615355179 1.5555939884 0 1.3563503696 1.8030531022 1.5742823132 0 0.5686672898 1.792930039 0.0046397938 0 2.0900757014 2.6870124609 0.2175167464 0 5.0194375817 1.2068957712 -1.7056616769 0 3.9044104934 2.4260974212 -1.1033800236 0 6.8593317634 2.3556920473 1.9175041194 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=Water) 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:.3879,-.9496,-.1741;-.6771,-.4457,1.7615;4.9174,-1.4255,-1.013;-3.1526,-1.6884,.2201;-3.2345,-.1833,.2057;-1.9355,-.8737,-.244;-3.1267,-2.3887,1.5646;-3.845,-2.5004,-.8588;-4.0186,.5869,-.7843;-.7234,-.7284,.5766;-4.6907,1.7289,-.5651;1.6951,-.8154,.4484;-5.4489,2.403,-1.6805;-4.7712,2.4464,.7568;2.6663,-1.8264,-.1572;2.2873,.5464,.1421;3.5093,.4299,-.4187;3.8515,-.9871,-.5893;1.5472,1.7842,.4961;4.4602,1.5282,-.8212;5.4066,1.8588,.2451;6.1761,2.1215,1.1332;-3.147,.2579,1.1917;-1.7467,-.9038,-1.3096;-2.6713,-1.7788,2.344;-2.5739,-3.3313,1.4969;-4.1517,-2.6225,1.8694;-4.9,-2.6406,-.6018;-3.3834,-3.4896,-.9348;-3.7941,-2.0291,-1.841;-4.04,.176,-1.7903;1.5824,-.9411,1.5256;2.2322,-2.306,-1.038;2.9759,-2.6076,.5384;-5.0753,3.4215,-1.8412;-5.3703,1.8548,-2.6221;-6.5108,2.4987,-1.424;-4.3975,3.4717,.6521;-5.8163,2.5291,1.0778;-4.21,1.9615,1.5556;1.3563,1.8031,1.5743;.5687,1.7929,.0046;2.0901,2.687,.2175;5.0194,1.2069,-1.7057;3.9044,2.4261,-1.1034;6.8593,2.3557,1.9175; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Prallethrin_RR CONF2 water 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 1727.8834334895 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 -0.0451530348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.266030 0.000000 4.631049 6.321143 0.000000 3.638216 3.169953 8.167947 0.000000 3.722094 3.004987 8.335668 1.507432 0.000000 2.325704 2.406033 6.917966 1.536397 1.538374 0.000000 4.176933 3.132835 8.501787 1.516196 2.592691 2.642984 0.000000 4.559763 4.596048 8.829468 1.517481 2.622039 2.582705 2.530092 0.000000 4.706424 4.325850 9.162641 2.633535 1.479188 2.600856 3.894453 3.093050 0.000000 1.359298 1.219045 5.901900 2.636195 2.596231 1.470923 3.083547 3.865810 3.800002 0.000000 5.754989 5.123599 10.122590 3.828869 2.524085 3.803674 4.892489 4.323032 1.343150 4.804289 0.000000 1.453987 2.736477 3.590460 4.930952 4.975910 3.696445 5.193352 5.936352 6.010953 2.423482 6.948289 0.000000 6.897704 6.537069 11.070865 5.062112 3.892336 5.014449 6.235702 5.224113 2.479414 6.101705 1.507793 8.119543 0.000000 6.246289 5.112265 10.582678 4.472639 3.095174 4.479519 5.170584 5.285748 2.529712 5.147448 1.506276 7.248935 2.530210 0.000000 2.441312 4.094633 2.441482 5.832768 6.136100 4.700171 6.069577 6.583592 7.134756 3.637913 8.181204 1.527098 9.277145 8.626034 0.000000 2.438373 3.520563 3.484291 5.881579 5.570207 4.471870 6.320583 6.920251 6.373677 3.298266 7.112717 1.516261 8.161978 7.335522 2.421449 0.000000 3.421372 4.800606 2.403819 7.019701 6.800400 5.601385 7.477596 7.928808 7.538385 4.499830 8.303550 2.365137 9.259337 8.603179 2.422759 1.349584 0.000000 3.488555 5.131051 1.227972 7.085499 7.175670 5.798367 7.436338 7.848470 8.028276 4.728254 8.963605 2.399243 9.958976 9.378253 1.515189 2.309419 1.467675 0.000000 3.044171 3.394326 4.892662 5.850078 5.178831 4.443120 6.356135 7.019218 5.835288 3.387586 6.327733 2.604289 7.352940 6.358313 3.836120 1.485014 2.553620 3.764082 0.000000 4.810549 6.079333 2.994967 8.329772 7.949368 6.856132 8.865375 9.230746 8.530912 5.823758 9.156648 3.840567 9.984676 9.410170 3.861613 2.571632 1.507470 2.598262 3.207230 0.000000 5.766267 6.679930 3.550829 9.265157 8.879240 7.849318 9.622865 10.286547 9.566146 6.661905 10.130574 4.579082 11.038401 10.207561 4.609935 3.385703 2.466185 3.348697 3.868285 1.463575 0.000000 6.681549 7.345132 4.332568 10.117958 9.733015 8.755851 10.347438 11.213895 10.486287 7.485648 11.005662 5.401256 11.963952 10.958523 5.437747 4.311101 3.518714 4.246656 4.684674 2.667574 1.204065 0.000000 3.977375 2.630660 8.528198 2.175367 1.083698 2.193108 2.672827 3.507150 2.184582 2.687923 2.762818 5.015032 4.260262 2.759796 6.321285 5.542263 6.850521 7.328121 4.984894 7.970879 8.753474 9.507696 0.000000 2.418318 3.284172 6.691137 2.220811 2.242539 1.082573 3.517150 2.674909 2.767519 2.153073 4.018972 3.865778 4.977809 4.963981 4.653418 4.525908 5.495301 5.644982 4.619053 6.684203 7.824251 8.825530 3.093023 0.000000 4.048124 2.468446 8.305617 2.179698 2.726773 2.838776 1.089457 3.486632 4.147061 2.832142 4.984505 4.856621 6.434280 4.978065 5.894748 5.902748 7.121119 7.195679 5.822854 8.474224 9.104369 9.744421 2.387973 3.869038 0.000000 4.151788 3.463360 8.127274 2.159710 3.466088 3.078683 1.094857 2.802744 4.758476 3.323587 5.859914 5.064946 7.158506 6.225574 5.697438 6.364253 7.404169 7.150775 6.644864 8.858159 9.601718 10.316385 3.647496 3.801791 1.771294 0.000000 5.251916 4.101591 9.591157 2.142664 3.091746 3.526541 1.094597 2.748103 4.166546 4.124522 5.015225 6.282490 6.288155 5.226443 7.157220 7.381471 8.558223 8.530571 7.333674 9.931359 10.680884 11.389034 3.124994 4.340952 1.768842 1.769309 0.000000 5.568158 5.313735 9.900879 2.153016 3.076407 3.469608 2.810926 1.094853 3.350627 4.742212 4.374667 6.923073 5.186805 5.266886 7.622953 7.897298 8.954186 8.906310 7.896225 10.248866 11.277730 12.180571 3.832868 3.668851 3.793135 3.208145 2.582076 0.000000 4.610157 4.884657 8.554039 2.152062 3.500716 3.068679 2.743137 1.094242 4.128427 4.121184 5.392473 5.903883 6.288537 6.326445 6.322226 7.043191 7.945998 7.663298 7.360166 9.312014 10.356757 11.275866 4.315303 3.083181 3.766253 2.567740 3.034024 1.769638 0.000000 4.629595 5.020083 8.771573 2.185338 2.812379 2.709197 3.488987 1.090630 2.830256 4.118936 4.068722 6.070018 4.733699 5.266290 6.679305 6.895590 7.836395 7.817106 6.966532 9.045820 10.203918 11.201648 3.853123 2.395913 4.340292 3.785006 3.774555 1.769918 1.767234 0.000000 4.846181 4.930607 9.132589 2.881802 2.182171 2.814545 4.320504 2.840531 1.086861 4.173685 2.082317 6.235802 2.637589 3.489603 7.186859 6.626147 7.677086 8.066624 6.247424 8.661424 9.808800 10.802742 3.113881 2.579903 4.773573 5.025522 4.608385 3.175693 3.820941 2.219316 0.000000 2.077484 2.325199 4.219184 4.968256 5.051707 3.938515 4.926779 6.129758 6.248336 2.502576 7.131081 1.090405 8.420355 7.241180 2.188662 2.150253 3.061474 3.102205 2.913542 4.459410 4.909509 5.534876 4.890499 4.373006 4.411986 4.794724 5.985446 7.031073 6.099871 6.436222 6.622283 0.000000 2.446925 4.445476 2.825999 5.564232 5.994871 4.477897 5.958087 6.082971 6.892408 3.719105 8.026870 2.172467 9.032564 8.651836 1.092862 3.087360 3.082098 2.136045 4.421817 4.439746 5.391486 6.314291 6.362509 4.227531 5.980018 5.529586 7.021940 7.153368 5.739991 6.085870 6.787233 2.976128 0.000000 3.155040 4.417516 2.752033 6.205279 6.675197 5.266936 6.192215 6.963403 7.802392 4.149478 8.876952 2.204677 10.050274 9.252483 1.090835 3.252521 3.229010 2.159677 4.618570 4.599553 5.093366 5.740947 6.791809 5.349933 5.986514 5.678353 7.250859 7.958111 6.587119 7.199280 7.899002 2.386123 1.768964 0.000000 7.192585 6.876020 11.137076 5.835809 4.535723 5.555036 7.011058 6.127605 3.204503 6.481269 2.154339 8.308551 1.096639 2.791646 9.503130 8.149119 9.201615 10.034508 7.211198 9.775029 10.801202 11.710306 4.788029 5.483614 7.094989 7.937281 7.152055 6.189951 7.172698 5.599137 3.407030 8.642562 9.319296 10.336124 0.000000 6.856758 6.821673 10.917292 5.054756 4.088043 4.989815 6.369435 4.940006 2.610070 6.204725 2.170031 8.153385 1.092411 3.482307 9.176855 8.245724 9.259238 9.861567 7.588145 9.999430 11.151815 12.144644 4.694505 4.739494 6.719424 7.189017 6.457964 4.950895 5.946241 4.263713 2.297874 8.565145 8.810220 9.978073 1.775188 0.000000 7.813146 7.269712 12.090158 5.613542 4.536793 5.805057 6.653566 5.693575 3.205515 6.921698 2.154732 9.045707 1.096599 2.790130 10.223994 9.147130 10.280696 10.964670 8.314299 11.030273 12.050684 12.947470 4.814309 5.855419 6.872881 7.617037 6.529812 5.448195 6.773448 5.296725 3.410870 9.275360 9.983674 10.950927 1.756724 1.775069 0.000000 6.567478 5.515335 10.654757 5.325745 3.861456 5.074218 6.065674 6.185043 3.244898 5.580866 2.145932 7.452586 2.772848 1.096316 8.866961 7.314677 8.539179 9.458798 6.181552 9.187329 9.944253 10.670304 3.490509 5.479057 5.780211 7.093729 6.219528 6.259825 7.211608 6.069523 4.117662 7.483067 8.955003 9.557157 2.584311 3.779078 3.118114 0.000000 7.222241 5.977284 11.628518 5.061406 3.844806 5.327917 5.626284 5.738648 3.235949 6.066249 2.146257 8.246339 2.785546 1.096392 9.615062 8.394893 9.675357 10.421540 7.423857 10.498260 11.273664 11.999384 3.506563 5.834829 5.481974 6.710636 5.471422 5.512359 6.796608 5.778044 4.113172 8.184347 9.624586 10.197021 3.141051 3.787232 2.596559 1.755767 0.000000 5.710353 4.280067 10.068790 4.027881 2.715485 4.055972 4.483101 5.086413 2.720576 4.511173 2.186915 6.618752 3.493164 1.089946 8.035311 6.798229 8.113700 8.847801 5.856595 9.000543 9.706069 10.395922 2.040775 4.742068 4.120624 5.540282 4.595170 5.129330 6.049828 5.256928 3.796319 6.479127 8.151155 8.576129 3.797190 4.337175 3.802587 1.769804 1.769276 0.000000 3.401757 3.037581 5.458833 5.861306 5.186013 4.616000 6.137491 7.175916 5.994311 3.424807 6.414765 2.870340 7.567381 6.215197 4.229285 2.120597 3.239245 4.323427 1.095136 3.930356 4.263136 4.850317 4.776427 5.027205 5.444633 6.466457 7.071880 7.976412 7.534824 7.271636 6.564152 2.753899 4.947264 4.811432 7.460006 7.928469 8.447778 6.061519 7.226344 5.568681 0.000000 2.754318 3.106462 5.505050 5.100392 4.290716 3.666546 5.794426 6.217614 4.808296 2.890334 5.290512 2.875617 6.278787 5.432010 4.186392 2.127540 3.268721 4.342632 1.095021 3.986979 4.844354 5.729263 4.191870 3.789526 5.359785 6.193610 6.727214 7.066120 6.663872 6.086703 5.203456 3.288787 4.544843 5.044250 6.157452 6.494249 7.256542 5.282106 6.516210 5.026924 1.756225 0.000000 4.034333 4.455914 5.140113 6.828618 6.048989 5.394151 7.402191 7.955683 6.536798 4.439614 6.892691 3.532188 7.779424 6.886618 4.565456 2.151005 2.741113 4.153662 1.089652 2.835364 3.418494 4.225351 5.854640 5.472378 6.865574 7.720768 8.359405 8.826982 8.332958 7.816814 6.922008 3.890008 5.150389 5.377781 7.491399 8.025809 8.758105 6.549318 7.954578 6.481378 1.777794 1.777465 0.000000 5.333585 6.870445 2.723885 8.881080 8.585704 7.405144 9.485925 9.645693 9.105975 6.475732 9.790801 4.447578 10.536485 10.171350 4.139569 3.363803 2.130883 2.724720 4.151802 1.094640 2.092927 3.198956 8.717018 7.098792 9.190298 9.408036 10.561966 10.696567 9.657129 9.389782 9.118282 5.183448 4.533712 4.874627 10.335725 10.450195 11.605761 9.968332 11.265361 9.817769 4.952943 4.803949 3.804014 0.000000 4.962331 6.119248 3.983594 8.275396 7.712802 6.762509 8.929567 9.186051 8.139906 5.847272 8.640106 4.218589 9.371131 8.872800 4.529023 2.774819 2.147076 3.452132 2.920058 1.093068 2.096874 3.202415 7.726007 6.562468 8.532618 9.048665 9.961266 10.170558 9.388141 8.925222 8.285426 4.862237 5.019260 5.375453 9.064826 9.415597 10.420361 8.549685 9.962920 8.551627 3.748422 3.571525 2.259349 1.758545 0.000000 7.561677 8.041760 5.162957 10.930463 10.548122 9.615090 11.061421 12.077761 11.347121 8.295078 11.830435 6.235696 12.823445 11.688629 6.275000 5.227721 4.515432 5.148375 5.528650 3.733803 2.270299 1.066237 10.249620 9.752058 10.397528 11.022965 12.084195 13.022726 12.133336 12.118091 11.717248 6.234436 7.202528 6.451104 12.557881 13.054632 13.782068 11.382600 12.704566 11.082301 5.541301 6.599107 5.074006 4.222828 4.226376 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:.4765,-.9687,-.2619;-.5425,-.5727,1.723;4.979,-1.4781,-1.2181;-3.0712,-1.6614,.1516;-3.1216,-.1573,.2378;-1.8457,-.8422,-.2815;-3.0357,-2.4494,1.4465;-3.7999,-2.3865,-.9646;-3.9069,.692,-.6842;-.6162,-.7756,.5232;-4.5507,1.8302,-.3775;1.7972,-.9019,.3425;-5.3146,2.5914,-1.4313;-4.5921,2.4603,.9901;2.7358,-1.8898,-.3468;2.4124,.4651,.1149;3.6214,.3616,-.476;3.9304,-1.0476,-.7459;1.7051,1.6913,.5636;4.5878,1.4649,-.824;5.5601,1.7055,.2431;6.3509,1.8937,1.1314;-3.0069,.216,1.2487;-1.6769,-.8056,-1.3502;-2.5535,-1.9014,2.2553;-2.5043,-3.3963,1.3064;-4.0597,-2.6824,1.7552;-4.8528,-2.5223,-.6969;-3.3608,-3.3775,-1.1142;-3.7568,-1.8525,-1.9145;-3.9552,.3489,-1.7143;1.7014,-1.0962,1.4112;2.2758,-2.3015,-1.2487;3.0414,-2.7212,.2898;-4.9226,3.6106,-1.532;-5.2646,2.1051,-2.4082;-6.3694,2.691,-1.1484;-4.1988,3.4827,.9456;-5.6292,2.5423,1.336;-4.027,1.9126,1.7442;1.5343,1.6427,1.6443;.7183,1.7519,.0929;2.2618,2.5996,.3344;5.124,1.1917,-1.7383;4.0461,2.3904,-1.0357;7.053,2.062,1.916; 0.4901549 0.1174808 0.1045363 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= 1.03D-06 NBF= 1074 NBsUse= 1073 1.00D-06 EigRej= 4.05D-07 NBFU= 1073 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1188 1188 1188 1188 1188 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.390003321495 -964.446163328533 -0.056160007038 -964.446222750114 -0.000059421581 -964.446379682190 -0.000156932076 -964.446400561620 -0.000020879430 -964.446404200665 -0.000003639045 -964.446404310784 -0.000000110119 -964.446404337443 -0.000000026659 -964.446404338309 -0.000000000866 -964.446404338254 0.000000000055 -964.446404338338 -0.000000000084 -964.446404338 11 9.598308435761e+02 -5.700181917274e+03 2.048048994250e+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. PT14152.300S Fri Sep 6 12:27:12 2024 -19.17618 -19.12276 -19.11974 -10.31109 -10.26763 -10.24340 -10.21201 -10.20176 -10.19794 -10.19304 -10.18608 -10.18438 -10.18367 -10.17826 -10.17556 -10.16892 -10.16730 -10.16029 -10.15537 -10.15453 -10.15398 -10.15366 -1.11066 -1.04916 -1.02748 -0.88379 -0.87443 -0.80640 -0.80429 -0.76356 -0.74632 -0.73479 -0.71346 -0.69077 -0.68604 -0.68418 -0.67447 -0.63135 -0.57865 -0.56870 -0.55440 -0.54249 -0.53485 -0.52301 -0.50007 -0.49307 -0.48074 -0.47704 -0.47020 -0.46541 -0.45696 -0.45154 -0.43883 -0.42966 -0.42741 -0.42323 -0.41973 -0.41808 -0.40484 -0.40294 -0.39687 -0.39529 -0.38759 -0.38089 -0.37832 -0.37706 -0.37431 -0.36708 -0.36236 -0.35901 -0.35095 -0.32696 -0.32015 -0.31606 -0.29682 -0.29129 -0.28417 -0.28150 -0.27249 -0.26695 -0.22747 -0.06432 -0.01751 0.00043 0.00846 0.01507 0.01672 0.01699 0.02004 0.02317 0.02846 0.03014 0.03451 0.03943 0.04184 0.04310 0.04828 0.04920 0.05235 0.05691 0.05839 0.05934 0.06367 0.06555 0.06970 0.07123 0.07579 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0.96016 0.96496 0.97851 0.98316 0.99065 0.99169 0.99551 1.00279 1.00539 1.00880 1.01139 1.01712 1.02485 1.03066 1.03988 1.04296 1.05166 1.05279 1.05769 1.06289 1.06569 1.07486 1.07617 1.08033 1.08903 1.09586 1.10094 1.10659 1.11072 1.11751 1.11991 1.12358 1.12645 1.13105 1.13782 1.14311 1.14584 1.14879 1.15149 1.15366 1.16204 1.16360 1.16719 1.17544 1.17810 1.18305 1.18753 1.18951 1.19821 1.19858 1.19903 1.20156 1.21184 1.21926 1.22472 1.22674 1.22767 1.23509 1.23754 1.24033 1.24495 1.25631 1.25968 1.26581 1.26634 1.27125 1.27786 1.28904 1.29278 1.29523 1.29713 1.30332 1.30417 1.31162 1.31758 1.32226 1.32663 1.32767 1.33575 1.34172 1.34501 1.35244 1.35633 1.35936 1.36343 1.36703 1.36923 1.37934 1.38121 1.38575 1.38721 1.39189 1.39494 1.40050 1.41120 1.41592 1.41915 1.42230 1.42911 1.43408 1.44158 1.44226 1.45079 1.45109 1.45565 1.45733 1.46527 1.46840 1.47633 1.47972 1.48542 1.48601 1.49616 1.49913 1.50226 1.50611 1.51376 1.51789 1.52548 1.52678 1.53546 1.54486 1.54808 1.55445 1.55927 1.56348 1.56710 1.57309 1.57429 1.58396 1.58855 1.59872 1.60222 1.60628 1.61087 1.61418 1.62311 1.62626 1.63219 1.63923 1.65146 1.65942 1.66344 1.67618 1.68306 1.68454 1.68699 1.69251 1.69714 1.70352 1.70733 1.72251 1.73277 1.73858 1.74488 1.75114 1.75807 1.76540 1.76594 1.77401 1.77745 1.78513 1.80494 1.80909 1.82319 1.83060 1.83298 1.84570 1.85073 1.86292 1.86546 1.86917 1.87494 1.89006 1.89380 1.89973 1.90257 1.91149 1.92215 1.93520 1.93815 1.94256 1.95113 1.96001 1.96862 1.97213 1.97618 1.99553 2.00488 2.00694 2.01820 2.02561 2.03494 2.03762 2.04504 2.05811 2.06416 2.07325 2.09276 2.09715 2.10429 2.11848 2.13539 2.14038 2.14268 2.15145 2.16027 2.16267 2.16700 2.18365 2.19012 2.20262 2.21222 2.21868 2.22521 2.23350 2.23862 2.24537 2.26221 2.26803 2.27548 2.27875 2.29818 2.30456 2.32519 2.33488 2.33847 2.34674 2.36302 2.38275 2.38689 2.40219 2.42037 2.42602 2.43075 2.44397 2.44771 2.45860 2.47687 2.49124 2.49819 2.53472 2.53510 2.55163 2.55385 2.55510 2.59680 2.59858 2.62292 2.64904 2.65288 2.65728 2.68312 2.69311 2.70143 2.70803 2.71843 2.73509 2.77200 2.77888 2.78481 2.79149 2.79341 2.80722 2.81391 2.81759 2.82225 2.82761 2.83459 2.83885 2.84195 2.84425 2.85162 2.87258 2.88625 2.89279 2.90025 2.90557 2.91548 2.91920 2.92260 2.92955 2.93476 2.94309 2.95139 2.96163 2.96543 2.96959 2.97200 2.98178 2.98570 2.99092 2.99966 3.00068 3.01187 3.01474 3.01565 3.02673 3.02831 3.03660 3.04958 3.05222 3.05410 3.06025 3.06728 3.07411 3.08075 3.08485 3.08778 3.09836 3.10466 3.11425 3.11949 3.12475 3.12908 3.13766 3.14185 3.15666 3.16482 3.16978 3.17467 3.18471 3.18612 3.19267 3.19478 3.20725 3.20997 3.22057 3.23196 3.23744 3.24179 3.24365 3.25164 3.26022 3.26252 3.26319 3.27220 3.27428 3.28029 3.28866 3.29185 3.30322 3.30372 3.30792 3.31408 3.31852 3.33548 3.34149 3.34655 3.34905 3.35401 3.36137 3.37172 3.37925 3.38008 3.38986 3.39667 3.40289 3.40794 3.42431 3.43157 3.44267 3.44335 3.45413 3.46285 3.47229 3.50269 3.50904 3.51827 3.53358 3.54045 3.54991 3.56122 3.57454 3.57494 3.58679 3.59477 3.60633 3.61902 3.62910 3.63729 3.65063 3.66223 3.66710 3.66912 3.67959 3.68506 3.69371 3.70308 3.71187 3.71299 3.72496 3.73873 3.74203 3.75986 3.76350 3.77077 3.78197 3.78848 3.79948 3.80664 3.82063 3.82884 3.84374 3.85840 3.86783 3.87788 3.88692 3.89838 3.90584 3.91145 3.93014 3.93789 3.94386 3.94926 3.95789 3.96287 3.97557 3.98493 3.99686 4.00332 4.00669 4.01580 4.03817 4.05545 4.06427 4.07294 4.08635 4.09188 4.09582 4.09957 4.12627 4.13367 4.15877 4.16263 4.17740 4.19151 4.21709 4.24496 4.24889 4.25574 4.26448 4.28031 4.29478 4.31406 4.33055 4.33888 4.34183 4.35021 4.35429 4.35742 4.36682 4.36776 4.37102 4.37329 4.37778 4.38436 4.38836 4.39531 4.40415 4.40813 4.41473 4.42007 4.42819 4.43678 4.44151 4.44928 4.45649 4.46587 4.47590 4.48814 4.49589 4.50063 4.50725 4.52147 4.52808 4.53344 4.53883 4.54915 4.55078 4.56698 4.56749 4.57240 4.57969 4.58597 4.59112 4.59836 4.61315 4.62219 4.63305 4.64655 4.65771 4.66125 4.67292 4.67357 4.68498 4.70263 4.70777 4.71978 4.72925 4.75519 4.77085 4.77500 4.77998 4.78806 4.79932 4.81113 4.81980 4.84534 4.87066 4.88469 4.89305 4.90979 4.91895 4.95488 4.97970 4.99215 5.01725 5.06280 5.09022 5.10151 5.11301 5.11385 5.12110 5.17529 5.22157 5.30055 5.31209 5.34288 5.35585 5.39722 5.41647 5.42574 5.43682 5.46661 5.48832 5.52285 5.54083 5.54418 5.55353 5.56301 5.59409 5.61036 5.62177 5.64372 5.64988 5.68947 5.69974 5.73044 5.73496 5.74231 5.75592 5.76079 5.76826 5.77865 5.78252 5.79409 5.80221 5.81129 5.81853 5.82501 5.82783 5.84878 5.86276 5.86652 5.88478 5.91596 5.93446 5.94873 6.01251 6.01884 6.02877 6.12959 6.13787 6.18550 6.29188 6.34330 6.38683 6.44538 6.61052 6.62826 6.68925 6.95141 7.01170 7.01564 7.07114 7.10444 7.12928 7.13961 7.14125 7.16032 7.19412 7.21597 7.22993 7.23657 7.26839 7.27727 7.29238 7.30257 7.30826 7.31025 7.33666 7.36159 7.36489 7.37026 7.37878 7.38497 7.39512 7.40280 7.41190 7.43830 7.44051 7.44784 7.45682 7.46372 7.46708 7.49880 7.50415 7.55121 7.56656 7.57354 7.58909 7.60155 7.63457 7.64769 7.66588 7.67004 7.68600 7.70916 7.71554 7.72278 7.74768 7.75868 7.78357 7.79336 7.79565 7.82863 7.84434 7.85306 7.87887 7.92344 7.94589 7.96641 7.99678 8.02291 8.02731 8.04828 8.05328 8.06451 8.06923 8.09490 8.09883 8.10760 8.11455 8.11969 8.13405 8.15023 8.16485 8.17783 8.23653 8.27770 8.28194 8.31724 8.40214 8.40767 8.42229 8.46032 8.48438 8.52041 8.60756 8.61222 8.62616 8.64745 8.70331 8.74726 8.76114 8.91376 9.03525 9.30559 14.39864 14.43782 14.44345 14.45591 14.46851 14.48777 14.61507 14.66087 14.69171 14.79603 14.80445 14.97705 15.03417 15.09601 15.21207 23.99525 24.22901 24.26272 24.34051 24.44978 24.45432 24.46288 24.52572 24.53399 24.59915 24.64794 24.66557 24.71941 24.76851 25.10690 25.15183 25.66576 25.72489 27.02107 50.24888 50.40642 50.49892 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 -0.522009 -0.781162 -0.895442 0.269016 0.490178 0.012328 -0.557491 -0.511371 -0.773845 0.195705 0.484900 0.546876 -0.587602 -0.571074 -0.214671 0.061852 0.383468 0.025947 -0.536219 -0.512341 0.111654 -0.191826 0.143963 0.132448 0.165668 0.154831 0.150228 0.155179 0.152207 0.162861 0.152253 0.168378 0.200017 0.178016 0.167752 0.142026 0.169017 0.167682 0.166838 0.165916 0.182272 0.217848 0.158069 0.185170 0.180906 0.253583 -0.00000 -6.5487 2.3653 -0.4703 6.9786 -159.3756 -126.2062 -135.3576 11.8836 14.4009 -2.5654 -19.0625 14.1069 4.9556 11.8836 14.4009 -2.5654 -266.2671 -10.4599 -9.6183 -31.4126 84.1585 83.9239 5.6017 8.4204 7.0280 -20.7088 -12293.7175 -2340.4818 -861.0318 342.8117 558.0407 -56.4894 -18.9897 43.4560 14.7492 -2296.1636 -1915.5308 -541.7335 -43.9946 33.8978 56.3262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-06T00:00:00.000 0 Single Point Prallethrin_RR CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.4464043 RMSD=5.492e-09 Dipole=-2.5903409,0.8618242,-0.2926505 Quadrupole=-14.9245396,10.5998073,4.3247323,9.0329737,9.8088413,-1.9597801 PG=C01 [X(C19H24O3)] 0 0.3879341438 -0.9496332367 -0.1740985105 0 -0.677094013 -0.4457108689 1.7615332164 0 4.9174386212 -1.4254771819 -1.0130142206 0 -3.152613397 -1.6883999976 0.2200641621 0 -3.234549419 -0.1832648768 0.2057408624 0 -1.9354784061 -0.8737114983 -0.2440286863 0 -3.1267215799 -2.3886975787 1.5645949282 0 -3.844995772 -2.5004056489 -0.8588257298 0 -4.0185634448 0.5868718035 -0.784313475 0 -0.7234461406 -0.7284378953 0.5766335257 0 -4.6906843203 1.728915835 -0.5651298999 0 1.6950745541 -0.8154213801 0.4483555016 0 -5.4489027313 2.4030256923 -1.6805316326 0 -4.7711739167 2.4464079366 0.7568364967 0 2.6663072289 -1.8264083699 -0.1571537952 0 2.2872939038 0.5463954685 0.1421212467 0 3.5093108149 0.4298548999 -0.4186547988 0 3.8514876372 -0.987134339 -0.5893171638 0 1.5471846348 1.784227169 0.4960658693 0 4.460179838 1.5281565426 -0.8212077881 0 5.4066011132 1.8587609619 0.2451128748 0 6.1760626251 2.1214661651 1.1331932513 0 -3.1470277807 0.2579106529 1.1916944373 0 -1.7467325905 -0.9037735775 -1.3095964842 0 -2.6712828762 -1.7788027772 2.3440303577 0 -2.5739388208 -3.3313309679 1.4968800494 0 -4.1516941648 -2.6225376041 1.8693769408 0 -4.8999861034 -2.6405875092 -0.6018276887 0 -3.3834477592 -3.4896338096 -0.9347709771 0 -3.7940768333 -2.0290952397 -1.8410411051 0 -4.0399827266 0.1759705103 -1.7902800447 0 1.5824335106 -0.9411181538 1.5256181878 0 2.2322253763 -2.3059738888 -1.0380272188 0 2.9759456301 -2.6075878841 0.5384062977 0 -5.0753365954 3.4214746054 -1.8412425821 0 -5.3703103989 1.8547970852 -2.6221418732 0 -6.5107651396 2.4987025328 -1.4239689563 0 -4.3975209141 3.4717467713 0.6520887617 0 -5.8162683594 2.5290705604 1.0778047227 0 -4.210043142 1.9615355179 1.5555939884 0 1.3563503696 1.8030531022 1.5742823132 0 0.5686672898 1.792930039 0.0046397938 0 2.0900757014 2.6870124609 0.2175167464 0 5.0194375817 1.2068957712 -1.7056616769 0 3.9044104934 2.4260974212 -1.1033800236 0 6.8593317634 2.3556920473 1.9175041194