Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Prallethrin_RR CONF32 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:.5278,-.8652,-.0982;-.6554,-.7906,1.8061;4.9634,-1.6497,-.9265;-3.0008,-1.4278,-.2165;-3.0551,.0123,.1944;-1.7508,-.5659,-.3125;-3.1278,-2.4851,.8518;-3.6096,-1.8443,-1.533;-3.7378,1.0394,-.6216;-.6074,-.7467,.5979;-4.7354,1.8355,-.2239;1.7654,-1.1001,.5812;-5.3342,2.8397,-1.1624;-5.3512,1.8105,1.1413;2.6544,-2.0002,-.266;2.5398,.1861,.7314;3.77,.0834,.2066;3.9476,-1.2364,-.4033;1.9501,1.3606,1.4132;4.8455,1.1275,.1966;4.5963,2.1572,-.8054;4.3708,3.0022,-1.6302;-3.0901,.1604,1.2689;-1.4724,-.2952,-1.3251;-2.5596,-3.3797,.5896;-4.1747,-2.7791,.9463;-2.7977,-2.15,1.8324;-3.4437,-1.116,-2.3255;-4.6875,-1.9809,-1.4261;-3.1873,-2.7945,-1.8644;-3.3874,1.1434,-1.6447;1.5763,-1.5358,1.5643;2.2287,-2.1697,-1.2574;2.8263,-2.9774,.1858;-5.2516,3.8518,-.7578;-4.8532,2.8274,-2.1403;-6.4013,2.6528,-1.3077;-5.2877,2.7946,1.6125;-6.4157,1.5719,1.0729;-4.8956,1.0872,1.8148;1.5712,1.0839,2.3985;1.1013,1.7486,.8453;2.6672,2.1702,1.5328;4.9262,1.5979,1.1794;5.8129,.6595,.0008;4.1647,3.7523,-2.3602; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476402/Gau-3881465.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476402/" 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 CONF32 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 1.3368 1.4312 1.21 1.2151 1.4985 1.5214 1.5084 1.5091 1.5142 1.4789 1.0852 1.4726 1.0845 1.0918 1.0916 1.0875 1.0891 1.0918 1.0914 1.3368 1.0864 1.4993 1.4979 1.5226 1.5089 1.0919 1.0931 1.0898 1.0931 1.0929 1.0931 1.0883 1.5081 1.0922 1.0902 1.3413 1.4805 1.4647 1.499 1.0913 1.0925 1.0881 1.4582 1.0926 1.0924 1.2021 1.0668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 120.1136 118.4492 119.3292 120.727 115.6418 112.9805 122.2014 113.8195 118.5659 114.2914 115.8892 121.9629 114.2827 120.5797 115.9998 114.1153 111.1277 109.3218 113.3926 107.4111 108.1258 107.2205 112.8828 110.329 110.4367 107.7747 107.5956 107.6277 126.4344 115.9244 117.6404 123.3917 110.3829 126.2249 120.7061 124.6152 114.6771 109.7432 110.5612 110.0671 105.0496 111.4829 109.8406 110.9942 112.2052 111.0148 108.0123 106.3314 108.039 110.738 110.3054 113.7688 106.2628 107.8966 107.5362 104.5903 111.6671 113.0397 109.285 110.8827 107.3665 111.4967 121.1728 127.318 110.0688 127.3945 122.5335 125.7149 125.9566 108.328 110.6715 110.5972 112.23 106.8339 108.5606 107.7479 111.9505 110.2957 109.7729 109.0669 109.3133 106.2745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 1 4 1 4 -1 -1 -2 -2 179.0593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6995 179.7377 179.8296 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 2.1031 -177.6662 145.1858 -99.3932 22.1371 -141.8321 5.5267 2.6306 149.9894 1.676 145.7559 -140.4268 3.6532 -148.6605 92.9526 -26.6176 -78.2885 163.3246 43.7544 64.7349 -53.6521 -173.2222 38.5587 -82.0871 159.0516 -30.1555 -150.8013 90.3374 -175.1587 64.1955 -54.6658 135.7394 -8.9692 -6.5556 -151.2641 122.363 -57.3215 -166.0847 14.2307 -24.3742 155.9412 128.5827 -51.1786 -160.8769 19.3618 -15.5517 164.6869 179.8612 -0.6377 -0.4591 179.042 -121.7338 -0.7775 120.2276 58.7181 179.6743 -59.3205 123.0716 -119.5811 1.35 -57.4005 59.9469 -179.1221 125.5871 7.5118 -113.6848 6.7123 -111.3629 127.4405 -112.2032 129.7215 8.525 -124.3206 56.8715 -5.9965 175.1956 114.0154 -64.7925 174.2138 -5.5297 -66.0983 114.1583 52.0628 -127.6806 2.5659 -178.0717 -178.7166 0.6457 52.5142 -65.6799 173.9627 -126.0911 115.7148 -4.6425 -177.7354 2.0072 2.8655 -177.3919 -76.742 44.8971 161.6701 102.5476 -135.8133 -19.0403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1740.0744238279 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= 1.40D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.61D-07 NBFU= 627 Berny optimization. local minimum Step number 55 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00120 0.00194 0.00213 0.00250 0.00411 0.00651 0.00752 0.00758 0.00955 0.01116 0.01353 0.01417 0.01743 0.01795 0.02003 0.02055 0.02316 0.02529 0.02649 0.02661 0.03173 0.03729 0.03814 0.04059 0.04262 0.04582 0.04868 0.05449 0.05524 0.05537 0.05729 0.05871 0.05916 0.06038 0.06305 0.06900 0.07041 0.07065 0.07337 0.07406 0.07474 0.07521 0.07680 0.07826 0.08241 0.08732 0.09117 0.09652 0.10035 0.12149 0.14264 0.14603 0.15216 0.15745 0.15848 0.15879 0.15912 0.15975 0.15987 0.15996 0.16003 0.16009 0.16029 0.16054 0.16081 0.16098 0.16127 0.16266 0.16417 0.16559 0.16779 0.18986 0.20661 0.20784 0.22333 0.22859 0.23709 0.24300 0.24551 0.24962 0.25007 0.25231 0.26200 0.27714 0.28381 0.29039 0.29300 0.29921 0.30980 0.31419 0.31685 0.32321 0.32513 0.32881 0.33551 0.33631 0.34194 0.34343 0.34458 0.34473 0.34493 0.34517 0.34523 0.34570 0.34611 0.34616 0.34636 0.34653 0.34669 0.34696 0.34759 0.34796 0.34860 0.34934 0.35065 0.35211 0.35244 0.35335 0.35391 0.35598 0.36051 0.37337 0.37822 0.39005 0.39882 0.49085 0.57277 0.59962 0.84450 0.93619 1.08073 -2.44386093e-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 2.56842 2.74696 2.30366 2.32037 2.84888 2.90398 2.86508 2.86745 2.90580 2.79556 2.04788 2.77960 2.04591 2.06900 2.06852 2.05877 2.06093 2.06901 2.06786 2.53804 2.05387 2.84941 2.84659 2.88559 2.86608 2.06070 2.07237 2.06436 2.07225 2.07185 2.07181 2.05966 2.86241 2.06561 2.06104 2.55056 2.80668 2.77405 2.84748 2.06904 2.06952 2.05896 2.76599 2.06468 2.06976 2.27521 2.01491 2.07469 2.06086 2.09729 2.09389 2.01677 1.97218 2.15786 1.97566 2.07665 1.96195 2.02682 2.13366 2.00542 2.08181 2.03523 1.99244 1.93007 1.90639 1.96406 1.88174 1.89154 1.88780 1.96918 1.91868 1.91872 1.88755 1.88466 1.88266 2.21309 2.01817 2.05192 2.14516 1.92901 2.20901 2.10729 2.18350 1.99240 1.91808 1.92983 1.89571 1.83959 1.96005 1.92054 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-0.00011 -0.00007 -0.00013 -0.00012 -0.00007 -0.00013 -0.00011 0.00001 -0.00000 0.00004 0.00002 0.00004 0.00002 0.00009 0.00009 0.00015 0.00014 0.00013 0.00012 0.00002 0.00007 0.00004 0.00009 -0.00012 -0.00011 -0.00011 -0.00015 -0.00013 -0.00013 -0.00008 -0.00007 -0.00012 -0.00012 -0.00013 -0.00011 -0.00012 -0.00007 -0.00005 -0.00007 2.56843 2.74698 2.30366 2.32037 2.84887 2.90398 2.86508 2.86746 2.90581 2.79555 2.04788 2.77959 2.04591 2.06900 2.06852 2.05877 2.06093 2.06901 2.06786 2.53804 2.05387 2.84941 2.84659 2.88558 2.86606 2.06070 2.07237 2.06436 2.07225 2.07185 2.07181 2.05966 2.86241 2.06561 2.06104 2.55057 2.80668 2.77405 2.84747 2.06904 2.06952 2.05896 2.76599 2.06468 2.06976 2.27521 2.01491 2.07469 2.06086 2.09729 2.09391 2.01676 1.97218 2.15787 1.97566 2.07665 1.96194 2.02681 2.13367 2.00542 2.08180 2.03523 1.99245 1.93007 1.90639 1.96406 1.88175 1.89154 1.88780 1.96918 1.91868 1.91871 1.88755 1.88466 1.88267 2.21308 2.01817 2.05192 2.14516 1.92901 2.20900 2.10729 2.18350 1.99240 1.91810 1.92983 1.89570 1.83959 1.96005 1.92053 1.93077 1.95763 1.93128 1.89150 1.85776 1.89150 1.92207 1.92097 1.98678 1.85694 1.88695 1.88514 1.81563 1.93288 1.98782 1.89692 1.93915 1.88949 1.93748 2.10015 2.24530 1.92030 2.24383 2.11903 2.18991 2.19743 1.89584 1.91821 1.91821 1.96221 1.86067 1.90641 1.89520 1.95923 1.92743 1.89835 1.90925 1.89956 1.86751 3.12979 3.14308 3.14320 3.14062 -0.01363 3.12492 2.55571 -1.70384 0.40517 -2.48676 0.12042 0.04935 2.65653 -0.00612 2.53742 -2.46458 0.07896 -2.63019 1.58481 -0.51204 -1.39917 2.81583 0.71897 1.07539 -0.99280 -3.08965 0.65168 -1.45676 2.75645 -0.56138 -2.66982 1.54339 -3.06692 1.10782 -0.96216 2.32929 -0.17834 -0.12505 -2.63267 2.49364 -0.65273 -2.52913 0.60769 -0.09941 3.03741 2.32107 -0.82370 -2.74881 0.38961 -0.22649 2.91193 3.13933 -0.00365 0.00259 -3.14039 -2.11694 -0.00278 2.11173 1.02590 3.14005 -1.02862 2.11866 -2.12262 -0.00356 -1.02423 1.01767 3.13673 2.24376 0.20871 -1.92573 0.16396 -1.87109 2.27766 -1.92714 2.32100 0.18656 -2.21000 0.95413 -0.13802 3.02610 1.97901 -1.14005 2.99647 -0.14273 -1.22671 1.91727 0.85054 -2.28866 0.04833 -3.08688 -3.11816 0.02981 1.02257 -1.01995 -3.13313 -2.09208 2.14858 0.03540 -3.07620 0.06299 0.05954 -3.08445 -1.74731 0.38836 2.43279 1.40130 -2.74621 -0.70178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000980 0.000121 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.583094e-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 1.3592 1.4536 1.219 1.2279 1.5076 1.5367 1.5161 1.5174 1.5377 1.4793 1.0837 1.4709 1.0826 1.0949 1.0946 1.0895 1.0906 1.0949 1.0943 1.3431 1.0869 1.5078 1.5064 1.527 1.5167 1.0905 1.0967 1.0924 1.0966 1.0964 1.0964 1.0899 1.5147 1.0931 1.0907 1.3497 1.4852 1.468 1.5068 1.0949 1.0951 1.0896 1.4637 1.0926 1.0953 1.204 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 45 118.8711 118.0786 120.1661 119.9711 115.5525 112.9975 123.6362 113.1968 118.9831 112.4116 116.128 122.2497 114.9021 119.2792 116.61 114.1584 110.5851 109.2281 112.5323 107.8158 108.3774 108.1632 112.8256 109.9322 109.9343 108.1485 107.9832 107.8687 126.8005 115.6326 117.5664 122.9086 110.5244 126.5668 120.7386 125.1053 114.156 109.8979 110.5714 108.6164 105.4005 112.3026 110.039 110.625 112.1638 110.654 108.375 106.4421 108.3749 110.1264 110.0633 113.8339 106.3947 108.1147 108.0108 104.0277 110.7439 113.8949 108.6835 111.1069 108.2612 111.0092 120.33 128.6458 110.0254 128.5616 121.412 125.4727 125.9037 108.6234 109.9046 109.9066 112.4259 106.6091 109.229 108.5869 112.2541 110.4334 108.7683 109.3921 108.8371 107.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 20 21 20 21 22 21 22 46 22 1 4 1 -1 -1 -2 179.3215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0869 180.0933 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 -0.7842 179.0411 146.4388 -97.6165 23.2225 -142.4825 6.8977 2.8266 152.2067 -0.349 145.3834 -141.2089 4.5235 -150.6994 90.8024 -29.3385 -80.168 161.3337 41.1929 61.6145 -56.8838 -177.0246 37.338 -83.4662 157.9328 -32.1651 -152.9693 88.4296 -175.7221 63.4737 -55.1274 133.4597 -10.2172 -7.1642 -150.841 142.8723 -37.402 -144.9115 34.8142 -5.6982 174.0274 132.9837 -47.1989 -157.4981 22.3193 -12.979 166.8384 179.8693 -0.2105 0.1483 -179.9315 -121.2903 -0.158 120.9945 58.7812 179.9135 -58.934 121.3954 -121.612 -0.1991 -58.6797 58.3128 179.7257 128.5618 11.9654 -110.3295 9.3984 -107.198 130.5071 -110.413 132.9907 10.6957 -126.6246 54.6675 -7.9102 173.382 113.3864 -65.3215 171.6798 -8.1832 -70.2941 109.8429 48.725 -131.138 2.7681 -176.8693 -178.6599 1.7027 58.5963 -58.4327 -179.5091 -119.8592 123.1118 2.0354 -176.2491 3.6131 3.4187 -176.7191 -100.1064 22.2574 139.3958 80.2928 -157.3435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456155758 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:.5277,-.8652,-.0982;-.6554,-.7906,1.8061;4.9634,-1.6497,-.9265;-3.0008,-1.4278,-.2165;-3.0551,.0123,.1944;-1.7508,-.5659,-.3125;-3.1278,-2.4851,.8518;-3.6096,-1.8443,-1.533;-3.7378,1.0394,-.6216;-.6074,-.7467,.5979;-4.7354,1.8355,-.2239;1.7654,-1.1001,.5812;-5.3341,2.8397,-1.1624;-5.3512,1.8105,1.1413;2.6544,-2.0002,-.266;2.5398,.1861,.7314;3.77,.0834,.2066;3.9476,-1.2364,-.4033;1.9501,1.3606,1.4132;4.8455,1.1275,.1966;4.5963,2.1572,-.8054;4.3708,3.0022,-1.6302;-3.0901,.1604,1.2689;-1.4724,-.2952,-1.3251;-2.5596,-3.3797,.5896;-4.1747,-2.7791,.9463;-2.7977,-2.15,1.8324;-3.4437,-1.116,-2.3255;-4.6875,-1.9809,-1.4261;-3.1873,-2.7945,-1.8644;-3.3874,1.1434,-1.6447;1.5763,-1.5358,1.5643;2.2287,-2.1697,-1.2574;2.8263,-2.9774,.1858;-5.2516,3.8517,-.7578;-4.8532,2.8274,-2.1403;-6.4013,2.6528,-1.3077;-5.2877,2.7946,1.6125;-6.4157,1.5719,1.0729;-4.8956,1.0872,1.8148;1.5712,1.0839,2.3985;1.1013,1.7486,.8453;2.6672,2.1702,1.5328;4.9262,1.5979,1.1794;5.813,.6595,.0008;4.1647,3.7523,-2.3602; 0.000000 2.243095 0.000000 4.580027 6.306813 0.000000 3.575074 3.161874 7.998884 0.000000 3.700348 3.000130 8.265320 1.498481 0.000000 2.308048 2.395540 6.828730 1.521388 1.514152 0.000000 4.109653 3.145530 8.326309 1.508397 2.583455 2.633437 0.000000 4.487179 4.581110 8.596618 1.509083 2.595784 2.564961 2.515950 0.000000 4.700718 4.329447 9.112398 2.606590 1.478858 2.573154 3.868501 3.027005 0.000000 1.336820 1.209953 5.845782 2.618272 2.594240 1.472638 3.072262 3.841650 3.804832 0.000000 5.916906 5.259573 10.329871 3.695583 2.514392 3.831759 4.733767 4.064687 1.336777 4.937876 0.000000 1.431250 2.730643 3.578040 4.843597 4.962308 3.667070 5.092612 5.823577 6.025760 2.399053 7.178129 0.000000 7.015743 6.624320 11.236098 4.954826 3.876737 5.016089 6.105591 5.005097 2.466094 6.188897 1.499275 8.304546 0.000000 6.577039 5.409070 11.074268 4.225414 3.066284 4.552361 4.845555 4.852065 2.511064 5.416430 1.497865 7.709146 2.523214 0.000000 2.416415 4.087969 2.427025 5.684342 6.071319 4.633014 5.909186 6.392746 7.087058 3.599604 8.326031 1.522592 9.383225 8.977272 0.000000 2.417037 3.509775 3.463049 5.848241 5.623368 4.479348 6.266718 6.860432 6.478262 3.285295 7.520731 1.508867 8.522175 8.066880 2.405832 0.000000 3.391851 4.786027 2.389961 6.950237 6.825462 5.582945 7.388647 7.823019 7.613579 4.472522 8.694557 2.357790 9.610189 9.330134 2.410211 1.341337 0.000000 3.453421 5.125176 1.215102 6.953532 7.138227 5.738357 7.293502 7.665270 8.018250 4.689359 9.212049 2.397845 10.165673 9.906365 1.508138 2.300633 1.464711 0.000000 3.043272 3.401578 4.859610 5.911204 5.325034 4.515083 6.394466 7.061269 6.049511 3.412656 6.899379 2.604061 7.866533 7.320199 3.822360 1.480493 2.529590 3.746154 0.000000 4.764509 6.043966 2.997964 8.262213 7.978940 6.829140 8.777975 9.127476 8.622673 5.779931 9.616174 3.820578 10.411699 10.263091 3.846672 2.547199 1.498976 2.598812 3.149253 0.000000 5.117395 6.564235 3.826461 8.421038 8.008984 6.924064 9.162829 9.158423 8.410706 6.122054 9.355249 4.532766 9.960225 10.142043 4.620082 3.236605 2.450990 3.478311 3.543851 1.458186 0.000000 5.663284 7.173271 4.741977 8.715703 8.210543 7.207008 9.617630 9.337242 8.403533 6.618198 9.287685 5.339159 9.717573 10.179287 5.461713 4.106039 3.500547 4.432790 4.220999 2.660213 1.202121 0.000000 4.001216 2.668503 8.541403 2.176385 1.085224 2.195977 2.678468 3.484154 2.183168 2.727076 2.782249 5.063393 4.257372 2.802028 6.326448 5.655607 6.942256 7.367256 5.183157 8.065910 8.207912 8.493836 0.000000 2.414733 3.273718 6.588873 2.201780 2.215516 1.084508 3.503550 2.647719 2.721807 2.156357 4.049611 3.842555 4.976647 5.055901 4.589039 4.534215 5.474644 5.577789 4.685483 6.652458 6.566032 6.716303 3.090875 0.000000 4.040696 3.436439 7.866807 2.157414 3.450685 3.063543 1.091778 2.822258 4.731160 3.277795 5.709086 4.889001 7.031949 5.919101 5.460858 6.224108 7.225157 6.922626 6.594394 8.677800 9.154719 9.679140 3.643578 3.789735 0.000000 5.183370 4.132666 9.396203 2.134563 3.100127 3.515479 1.091567 2.709295 4.150980 4.120447 4.793546 6.183672 6.112441 4.742021 6.979536 7.343328 8.476990 8.376962 7.407352 9.858402 10.215955 10.634278 3.149845 4.316471 1.759744 0.000000 4.054148 2.537301 8.252038 2.181890 2.724819 2.864589 1.087549 3.475388 4.132602 2.879346 4.885353 4.846606 6.348169 4.762715 5.843902 5.929481 7.124964 7.164600 5.919571 8.475600 8.954317 9.482679 2.396071 3.894409 1.764519 1.754190 0.000000 4.560351 4.995078 8.539461 2.177531 2.788194 2.687201 3.474185 1.089099 2.763219 4.089915 3.846565 5.965277 4.535800 4.921536 6.497002 6.844243 7.738699 7.638132 7.014645 8.950148 8.812807 8.860556 3.830694 2.358102 3.795273 3.742410 4.333011 0.000000 5.496087 5.302960 9.669503 2.148049 3.043589 3.444815 2.806382 1.091786 3.266717 4.718776 4.001541 6.815059 4.870915 4.626764 7.433028 7.847636 8.857513 8.727253 7.955201 10.157404 10.183173 10.340482 3.794737 3.631621 3.247683 2.555079 3.770631 1.761850 0.000000 4.543470 4.888596 8.283941 2.149083 3.483415 3.072222 2.734477 1.091366 4.067732 4.112435 5.150183 5.777634 6.070063 5.909569 6.108284 6.958614 7.808601 7.447720 7.375650 9.173572 9.285658 9.527868 4.308000 3.078635 2.599730 2.979230 3.772761 1.759500 1.762029 0.000000 4.664162 4.807465 8.834752 2.966483 2.184497 2.715688 4.411988 2.998009 1.086386 4.040977 2.077179 6.044734 2.626763 3.473219 6.948815 6.457093 7.468473 7.810627 6.155233 8.436262 8.091384 7.977760 3.089245 2.416360 5.112278 4.766477 4.825353 2.360370 3.391070 3.949064 0.000000 2.076794 2.365231 4.205886 4.912537 5.071842 3.941144 4.851530 6.048315 6.296853 2.515054 7.375669 1.091870 8.621747 7.704991 2.174430 2.141773 3.045871 3.095817 2.924286 4.432978 5.326691 6.213464 4.973949 4.379808 4.632054 5.916286 4.425042 6.364622 6.955301 6.002712 6.489539 0.000000 2.436922 4.427680 2.803361 5.383421 5.898054 4.393243 5.765364 5.853779 6.804518 3.675629 8.099813 2.176941 9.071871 8.890981 1.092169 3.098755 3.097651 2.134316 4.435377 4.453447 4.952957 5.610363 6.332532 4.149233 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2.743842 1.094265 4.126200 4.118961 5.380808 5.893175 6.278719 6.306545 6.310390 7.046100 7.963463 7.672629 7.348045 9.341812 9.574862 9.912064 4.315740 3.084044 2.569935 3.032899 3.767460 1.767402 1.769575 0.000000 4.833151 4.921989 9.148335 2.887117 2.181932 2.804659 4.327937 2.852179 1.086862 4.162754 2.082348 6.225799 2.637784 3.489742 7.169324 6.629894 7.697395 8.074327 6.232565 8.700781 8.686359 8.845042 3.113263 2.565009 5.031625 4.621667 4.777494 2.226527 3.197126 3.828694 0.000000 2.077069 2.328865 4.200658 4.955190 5.053878 3.936849 4.903632 6.114070 6.257055 2.503122 7.160368 1.090475 8.447034 7.293566 2.187386 2.150080 3.049369 3.088437 2.927047 4.447369 5.457418 6.412643 4.896286 4.373670 4.760351 5.962770 4.394203 6.428743 7.013760 6.076709 6.614501 0.000000 2.445850 4.458801 2.831444 5.573029 5.996596 4.480283 5.976338 6.090703 6.886357 3.725925 8.033341 2.169992 9.029188 8.680061 1.093075 3.071635 3.071037 2.133067 4.395729 4.424058 4.782946 5.356254 6.367989 4.221667 5.551531 7.039857 6.001448 6.089399 7.161954 5.751012 6.761978 2.981398 0.000000 3.143012 4.422106 2.749082 6.174544 6.659006 5.246588 6.161427 6.922134 7.786226 4.141069 8.881095 2.206899 10.048433 9.283348 1.090655 3.263550 3.237192 2.161884 4.633860 4.605877 5.410405 6.245877 6.785229 5.324741 5.637188 7.218240 5.969428 7.162148 7.915963 6.536975 7.862139 2.389954 1.769596 0.000000 7.218755 6.889236 11.208488 5.835505 4.536497 5.565194 7.005848 6.125848 3.205670 6.497850 2.154342 8.346951 1.096653 2.789835 9.534202 8.209060 9.281126 10.096852 7.256851 9.883392 9.769831 9.830051 4.784375 5.500016 7.934937 7.140912 7.089518 5.600425 6.182220 7.172584 3.409834 8.683674 9.330021 10.354768 0.000000 6.856032 6.822016 10.953019 5.055454 4.088448 4.986343 6.371628 4.940398 2.610342 6.203412 2.170202 8.159966 1.092411 3.482380 9.173042 8.271058 9.303235 9.888315 7.597331 10.069549 9.887678 9.887490 4.695391 4.734111 7.190597 6.462450 6.720900 4.260100 4.956238 5.945062 2.298334 8.575573 8.789733 9.956960 1.775193 0.000000 7.823642 7.282706 12.136464 5.602084 4.536581 5.803266 6.643165 5.668493 3.204306 6.930045 2.154657 9.067772 1.096588 2.791407 10.234117 9.191905 10.340707 11.004587 8.351737 11.118148 11.091833 11.203410 4.821536 5.851197 7.604605 6.515137 6.869401 5.267879 5.418597 6.747150 3.408487 9.302142 9.976794 10.944356 1.756680 1.775138 0.000000 6.599274 5.529845 10.722390 5.309720 3.852048 5.081127 6.039395 6.165316 3.240328 5.599581 2.146556 7.499180 2.780899 1.096377 8.908387 7.380334 8.616302 9.522018 6.243202 9.287041 9.549443 9.914506 3.474757 5.494952 7.071563 6.181457 5.755404 6.057415 6.227840 7.194326 4.115354 7.533187 8.980241 9.591627 2.591128 3.784230 3.132869 0.000000 7.259942 6.017248 11.692788 5.056552 3.855777 5.344757 5.619784 5.715198 3.240713 6.099955 2.145744 8.298000 2.777133 1.096356 9.657988 8.463186 9.751531 10.483382 7.490238 10.594066 10.900281 11.279286 3.529564 5.849852 6.704134 5.451622 5.487131 5.754677 5.474482 6.774701 4.115728 8.242776 9.654650 10.229923 3.125580 3.781902 2.588766 1.755730 0.000000 5.759097 4.321180 10.142373 4.011732 2.716673 4.075770 4.455800 5.057709 2.721060 4.550790 2.187214 6.681261 3.493318 1.089926 8.091064 6.877439 8.198752 8.920108 5.935713 9.102199 9.551699 10.057511 2.046784 4.766278 5.517858 4.547977 4.102611 5.236516 5.081772 6.024476 3.796842 6.545102 8.196882 8.622188 3.800227 4.337572 3.799313 1.770046 1.768865 0.000000 3.376679 2.989836 5.472771 5.813011 5.140764 4.574283 6.082521 7.132485 5.958813 3.383241 6.404884 2.872942 7.557727 6.235144 4.240483 2.124139 3.247526 4.336353 1.094889 3.944313 4.908600 5.853691 4.726974 4.994965 6.411643 7.016767 5.387932 7.235885 7.929813 7.491780 6.513893 2.773439 4.935839 4.845266 7.462806 7.899983 8.445969 6.079057 7.254958 5.606889 0.000000 2.737224 3.111176 5.492705 5.100883 4.300181 3.663543 5.793685 6.216668 4.823463 2.885474 5.337705 2.871936 6.318324 5.516978 4.169225 2.124353 3.263871 4.330205 1.095141 3.991695 4.458925 5.124170 4.205970 3.782634 6.185721 6.730358 5.362084 6.087529 7.068668 6.657203 5.191656 3.309475 4.498527 5.041554 6.210303 6.506124 7.304603 5.366566 6.604400 5.134033 1.756017 0.000000 4.025685 4.433311 5.143461 6.819565 6.045534 5.388737 7.381391 7.954222 6.547013 4.425542 6.932738 3.532208 7.821296 6.956044 4.563988 2.151213 2.744422 4.155972 1.089554 2.848886 3.510333 4.354357 5.844161 5.476754 7.695860 8.340330 6.839817 7.825262 8.824881 8.327915 6.914626 3.900462 5.121709 5.395724 7.549288 8.045110 8.807886 6.620936 8.028246 6.566094 1.780923 1.774012 0.000000 5.149249 6.037928 3.994607 8.500366 7.963441 7.035937 8.991397 9.527475 8.529919 5.956741 9.042767 4.199998 9.880279 9.167156 4.554610 2.759124 2.147971 3.467777 2.892154 1.092582 2.097171 3.202699 7.852550 6.982738 9.089712 10.026615 8.491124 9.379739 10.494491 9.709004 8.756778 4.656813 5.200216 5.284973 9.607654 9.983045 10.905512 8.850062 10.246484 8.762828 3.499856 3.754165 2.240691 0.000000 5.561804 6.764914 2.746178 9.154030 8.879655 7.733556 9.555748 10.072511 9.564746 6.601915 10.251705 4.411415 11.129468 10.491238 4.169697 3.338288 2.128878 2.747261 4.118158 1.095268 2.092193 3.197152 8.859326 7.613080 9.453915 10.635065 9.130335 9.959170 11.099637 10.066765 9.689612 4.899129 4.814706 4.715652 10.960697 11.128100 12.169546 10.291912 11.573608 10.034572 4.692561 4.979231 3.787398 1.758730 0.000000 6.673549 8.449540 5.051736 9.734800 9.291685 8.238340 10.698413 10.207953 9.374829 7.768016 9.972208 6.363390 10.314373 10.640182 6.134429 5.326922 4.517129 5.053825 5.717918 3.733876 2.270232 1.066245 9.644120 7.618873 10.729826 11.706652 10.597565 9.657205 11.231063 10.320943 9.118305 7.320985 6.022815 7.076080 10.005680 10.010150 11.408934 10.345316 11.709317 10.600769 6.760144 5.859319 5.221254 4.226631 4.220983 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:.5934,-.9416,-.2312;-.6592,-1.1441,1.6459;5.1986,-1.3007,-.708;-2.9702,-1.6278,-.463;-3.0464,-.2207,.0729;-1.7115,-.7464,-.4803;-3.0787,-2.774,.5235;-3.5564,-1.9585,-1.8229;-3.727,.8884,-.6307;-.5869,-.9657,.4421;-4.4407,1.8788,-.0708;1.8296,-1.1193,.5126;-5.0772,2.9473,-.9233;-4.6866,2.0411,1.4065;2.8504,-1.8627,-.3458;2.4639,.2235,.8206;3.7472,.2593,.404;4.0911,-.9968,-.2734;1.6868,1.2769,1.5222;4.757,1.3659,.5666;4.8991,2.1697,-.6483;5.0045,2.8243,-1.6533;-3.0561,-.1763,1.1557;-1.4182,-.3896,-1.4595;-2.5229,-3.6458,.1633;-4.1292,-3.0647,.6242;-2.7028,-2.5113,1.5117;-3.4108,-1.1605,-2.5518;-4.6314,-2.1443,-1.7308;-3.0914,-2.8666,-2.2187;-3.6264,.8907,-1.7129;1.6051,-1.6479,1.4396;2.5185,-1.9126,-1.3861;3.0592,-2.8774,-.0047;-4.709,3.9399,-.6373;-4.8773,2.7992,-1.987;-6.1635,2.9645,-.7748;-4.3065,3.0112,1.7479;-5.7638,2.0417,1.6106;-4.2283,1.2635,2.0173;1.3468,.9043,2.494;.7866,1.5209,.9482;2.2629,2.1898,1.6695;4.4805,2.015,1.4008;5.728,.9233,.8134;5.099,3.4051,-2.5424; 0.4430664 0.1244349 0.1092652 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= 639 638 638 639 639 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= 1.65D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.59D-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= 646 642 643 646 646 MxSgAt= 46 MxSgA2= 46. 1 -2.13093425e+00 5.49056666e-01 4.72672916e-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 0.002167721 -0.000775304 -0.012138608 -0.000712741 -0.001086693 0.015915094 0.015433943 -0.007074057 -0.008257859 -0.003391706 -0.006061914 -0.000287619 -0.004836234 0.006406470 0.004073928 0.008205098 0.002183347 -0.003565474 -0.000448489 -0.002556267 0.003381584 -0.001080953 -0.001006017 -0.004330445 0.002407397 -0.000211832 -0.001871916 -0.010320966 0.002101482 -0.006730450 -0.000696223 0.001083179 0.000139261 0.007697727 -0.002645052 0.005428351 -0.001076681 0.002234636 -0.002523231 -0.000712552 -0.000869354 0.003741195 -0.001443326 -0.005639251 -0.001255362 -0.003531783 0.002530696 0.004015035 0.003192225 -0.001456653 -0.001315092 -0.010369386 0.006016308 0.006159734 -0.000128277 0.003169377 0.001733700 0.003406573 0.002092695 0.000981010 0.001192423 0.000201545 0.000176337 -0.001105576 0.003119898 -0.003075727 0.001053338 -0.000629302 -0.000373960 0.001105543 -0.000263279 0.001100624 0.001407014 -0.001542729 -0.001008760 -0.002277397 -0.000398159 -0.000394938 0.001845667 0.001795034 0.000848547 0.000197271 0.001209265 -0.000546422 -0.002109971 -0.000225007 0.000756517 0.001065489 -0.002011258 -0.000126885 0.000120363 -0.000411282 -0.000662386 -0.002311687 0.000902487 -0.000501333 -0.000538326 0.001075738 -0.000405742 0.001015637 -0.000694492 0.000317924 0.000195423 0.002071846 0.001333356 0.000981142 -0.000252920 -0.001660634 -0.002424120 -0.000609837 0.000175922 0.000198393 0.002346532 0.000494133 -0.002301215 -0.000312834 -0.000641326 0.000819087 -0.001108399 0.000548966 -0.001233878 -0.001537144 0.001353259 -0.002232499 -0.000652132 -0.001345200 0.001399128 0.000877813 -0.000317791 -0.000648201 0.000491426 0.001299367 0.000521230 -0.001540246 -0.000923715 0.000304354 -0.000338360 0.000287031 0.015915094 0.003533230 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -964.383719275632 -964.383721114655 -0.000001839022 -964.383721121515 -0.000000006860 -964.383721133078 -0.000000011563 -964.383721133838 -0.000000000760 -964.383721134061 -0.000000000223 -964.383721134069 -0.000000000008 -964.383721134123 -0.000000000053 -964.383721134 8 9.601064965912e+02 -5.709270023224e+03 2.052411167379e+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) PT185265.200S Fri Sep 6 12:58:15 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 0.167038 -0.353874 -0.449665 0.432817 0.469325 -0.049743 -0.608809 -0.626644 -0.054785 -0.437007 0.002232 -0.617118 -0.637981 -0.786725 -0.734290 0.500543 0.705715 0.244356 -0.686391 -0.261869 0.705974 -1.205978 0.171761 0.185469 0.158434 0.159969 0.159609 0.151935 0.156626 0.160580 0.143071 0.235240 0.231540 0.226135 0.156979 0.149091 0.158611 0.160613 0.164116 0.148737 0.197153 0.205430 0.183376 0.215057 0.198134 0.205213 -0.00000 -19.17719 -19.12407 -19.12158 -10.31453 -10.27013 -10.24572 -10.21342 -10.20302 -10.19889 -10.19448 -10.18767 -10.18489 -10.18419 -10.18006 -10.17614 -10.17023 -10.16731 -10.16115 -10.15648 -10.15569 -10.15508 -10.15476 -1.11487 -1.05290 -1.03134 -0.88555 -0.87659 -0.80771 -0.80557 -0.76523 -0.74797 -0.73594 -0.71506 -0.69172 -0.68673 -0.68516 -0.67586 -0.63266 -0.58017 -0.57011 -0.55561 -0.54519 -0.53597 -0.52257 -0.50132 -0.49443 -0.48193 -0.47809 -0.47139 -0.46637 -0.45606 -0.45208 -0.44242 -0.43074 -0.42800 -0.42444 -0.42072 -0.41856 -0.40553 -0.40371 -0.39748 -0.39674 -0.38773 -0.38100 -0.37850 -0.37774 -0.37509 -0.36766 -0.36306 -0.36045 -0.35141 -0.32773 -0.31994 -0.31710 -0.29765 -0.29060 -0.28484 -0.28162 -0.27483 -0.26678 -0.22751 -0.06471 -0.01832 0.00173 0.00922 0.01536 0.01716 0.01938 0.02050 0.02349 0.02936 0.03388 0.03471 0.03959 0.04390 0.04432 0.04988 0.05071 0.05336 0.05763 0.05883 0.06123 0.06408 0.06663 0.07176 0.07453 0.07566 0.07817 0.08003 0.08501 0.08993 0.09091 0.09617 0.09816 0.10477 0.10571 0.10986 0.11078 0.11426 0.11871 0.12038 0.12445 0.12674 0.13158 0.13395 0.13685 0.14116 0.14282 0.14390 0.14562 0.14688 0.15316 0.15553 0.15754 0.16115 0.16802 0.16884 0.17216 0.17511 0.17895 0.18140 0.18255 0.18417 0.18595 0.19353 0.19509 0.19681 0.19799 0.20060 0.20203 0.20580 0.20761 0.21045 0.21580 0.21782 0.21946 0.22198 0.22522 0.22608 0.22906 0.23215 0.23558 0.23729 0.23820 0.24060 0.24587 0.24698 0.24937 0.25189 0.25609 0.25768 0.25904 0.26280 0.26614 0.26934 0.27599 0.27672 0.27711 0.28046 0.28266 0.28643 0.29032 0.29151 0.29469 0.29771 0.29964 0.30117 0.30697 0.31163 0.31191 0.31440 0.31895 0.32268 0.33073 0.33382 0.33636 0.33860 0.34679 0.34786 0.35513 0.35942 0.36498 0.36891 0.37362 0.37932 0.38309 0.38893 0.39217 0.39906 0.40166 0.40753 0.41910 0.42712 0.42959 0.43644 0.44230 0.44832 0.45397 0.45943 0.46393 0.46763 0.47984 0.48228 0.48924 0.49977 0.50495 0.51253 0.52079 0.52699 0.53192 0.53400 0.54716 0.55460 0.56307 0.56807 0.57152 0.57467 0.57793 0.58425 0.58702 0.59468 0.60185 0.60851 0.61170 0.61841 0.62198 0.62533 0.62892 0.63216 0.63665 0.64031 0.64542 0.65108 0.65944 0.66080 0.66308 0.66475 0.66914 0.67775 0.67896 0.68330 0.68461 0.68994 0.69611 0.69761 0.69797 0.70365 0.70924 0.71260 0.71791 0.72325 0.72682 0.72975 0.73128 0.73745 0.74076 0.74162 0.74645 0.75140 0.75423 0.76369 0.76659 0.77186 0.77344 0.78617 0.78712 0.78862 0.79197 0.80059 0.81605 0.82037 0.82720 0.84131 0.84564 0.85514 0.85627 0.87068 0.88049 0.88919 0.90029 0.91477 0.92121 0.93103 0.93538 0.95028 0.95530 0.98028 0.98449 0.99215 1.00721 1.01375 1.02022 1.03091 1.04057 1.04986 1.06200 1.06877 1.08893 1.09415 1.09906 1.10457 1.11397 1.13818 1.14500 1.14843 1.17116 1.18003 1.18264 1.18978 1.19691 1.20834 1.21559 1.22909 1.23761 1.25501 1.25655 1.27043 1.27293 1.28952 1.29668 1.31231 1.32267 1.32676 1.34875 1.35906 1.36415 1.37566 1.38144 1.38421 1.40899 1.41185 1.41899 1.42815 1.44030 1.45131 1.45810 1.46347 1.46599 1.47264 1.47609 1.48729 1.48842 1.49872 1.50370 1.51205 1.51561 1.52131 1.53264 1.53759 1.55760 1.55993 1.56415 1.56977 1.58722 1.58828 1.59252 1.59710 1.60324 1.60631 1.61077 1.61458 1.61901 1.62317 1.63402 1.64333 1.65158 1.65718 1.66264 1.66907 1.67202 1.67642 1.69161 1.69781 1.70161 1.70846 1.71423 1.72150 1.72397 1.72749 1.73439 1.73889 1.75096 1.75349 1.75759 1.76522 1.77516 1.78369 1.78566 1.79162 1.80917 1.82744 1.83472 1.84110 1.85361 1.86299 1.86962 1.87769 1.88638 1.89844 1.90315 1.91167 1.91382 1.92888 1.94259 1.94814 1.96418 1.97556 1.98947 1.99614 2.00922 2.01890 2.02485 2.03447 2.03906 2.04503 2.06130 2.06350 2.06659 2.09072 2.09491 2.10266 2.11396 2.12351 2.14365 2.14819 2.15373 2.16690 2.18156 2.19091 2.19231 2.21509 2.22178 2.24451 2.25300 2.25838 2.28880 2.31260 2.32273 2.32962 2.33469 2.34901 2.36840 2.38414 2.39349 2.41238 2.43032 2.44365 2.45326 2.46272 2.47682 2.48490 2.48631 2.49251 2.49880 2.51123 2.51909 2.52388 2.53456 2.54484 2.55114 2.55286 2.55829 2.56527 2.56743 2.57311 2.58623 2.59419 2.60377 2.61414 2.62215 2.63091 2.63733 2.63931 2.64988 2.65245 2.66124 2.66265 2.66902 2.68475 2.69343 2.70159 2.71748 2.72718 2.73068 2.73898 2.74733 2.75887 2.77596 2.78058 2.78268 2.79601 2.81941 2.83409 2.83880 2.85230 2.85760 2.86863 2.86903 2.87792 2.88265 2.88596 2.89525 2.90245 2.91566 2.92446 2.93582 2.94176 2.94908 2.97012 2.97929 2.99483 3.00706 3.01734 3.02141 3.05409 3.05697 3.07783 3.08596 3.09083 3.10987 3.11380 3.12776 3.14619 3.16169 3.16997 3.18835 3.21321 3.22518 3.23972 3.25372 3.26184 3.28141 3.31026 3.32633 3.34377 3.36105 3.37165 3.37449 3.45952 3.49884 3.52257 3.53565 3.58122 3.61437 3.65450 3.65881 3.67975 3.70284 3.76107 3.76926 3.80245 3.81321 3.82219 3.83203 3.83617 3.84257 3.84613 3.85462 3.85792 3.85915 3.90215 3.92688 4.04740 4.09734 4.14320 4.15437 4.16982 4.22143 4.26835 4.28116 4.31197 4.40371 4.41148 4.53316 4.57333 4.59682 5.06815 5.10009 5.13183 5.21279 5.29545 5.38755 5.65717 5.72459 5.90389 23.55012 23.64511 23.69867 23.80840 23.82643 23.85450 23.88156 23.89021 23.90691 23.94200 23.94743 23.97590 23.99229 23.99802 23.99863 24.02796 24.20391 24.24800 25.12507 49.92570 50.01161 50.02231 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 0.134667 -0.343612 -0.446176 0.363110 0.610462 -0.033119 -0.584273 -0.594285 -0.294793 -0.525837 0.190444 -0.442957 -0.644207 -0.791006 -0.735337 0.528932 0.763837 0.030324 -0.694244 -0.219484 0.559999 -1.132475 0.167526 0.188795 0.158969 0.161976 0.156652 0.153770 0.160557 0.163085 0.139999 0.239237 0.235573 0.224493 0.158438 0.151234 0.160623 0.164070 0.165228 0.153354 0.203288 0.201973 0.176507 0.196776 0.211466 0.206440 -0.00000 -2.40610059e+00 7.70985758e-01 4.07058038e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1157 1.9597 1.0346 6.5048 -161.1964 -127.2408 -130.6715 6.9735 17.4468 2.0510 -21.4935 12.4621 9.0314 6.9735 17.4468 2.0510 -294.1018 -15.5368 -15.4802 -18.0426 67.2121 76.7157 14.2353 20.9063 -5.2303 -23.6335 -11876.3688 -2510.7559 -952.5338 220.0543 351.7943 -44.8074 -30.7665 -17.2935 -26.9466 -2158.5786 -1822.2650 -537.2144 -83.3486 -31.0347 68.7960 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -964.3837211 4.112E-9 2.829E-6 -15.6053469,9.4624564,6.1428905,5.9020026,12.9875596,1.3009723 C01 [X(C19H24O3)] -2.4019519 0.7881196 0.3986604 -0.000001725 0.000004293 -0.000004699 0.000000683 0.000000192 -0.000008898 -0.000001578 0.000000600 -0.000000339 -0.000002565 -0.000003627 0.000003806 -0.000001109 -0.000003388 -0.000004476 0.000006581 0.000000192 -0.000003313 -0.000001989 0.000000203 0.000001485 -0.000001260 0.000001147 -0.000001085 0.000002752 0.000000214 0.000001898 -0.000008712 0.000004849 0.000012184 -0.000001310 -0.000000947 -0.000000798 0.000010548 -0.000002675 0.000004397 -0.000000469 -0.000001832 -0.000001613 0.000000812 0.000001383 -0.000002451 -0.000001462 0.000001640 0.000000902 -0.000008212 -0.000005050 0.000004163 0.000005576 0.000004618 -0.000008585 0.000002760 -0.000000408 0.000007287 0.000000981 0.000001412 0.000000869 -0.000003899 -0.000004004 -0.000001013 -0.000000745 -0.000000996 0.000000466 0.000004372 0.000000823 0.000003400 -0.000000437 0.000001076 -0.000000820 0.000000243 -0.000000364 0.000000348 -0.000000384 0.000000712 0.000000418 0.000000145 0.000000602 -0.000000513 -0.000000895 -0.000000551 -0.000000389 0.000001620 -0.000000177 -0.000000028 0.000001157 -0.000000550 -0.000000510 0.000000495 -0.000000056 0.000000169 0.000000497 0.000000078 -0.000000931 -0.000001145 0.000001264 -0.000000020 0.000000609 -0.000001312 0.000001217 0.000001059 0.000000780 0.000002015 0.000000078 -0.000000143 -0.000001689 0.000000400 -0.000000239 -0.000001182 0.000000720 0.000000268 -0.000001864 -0.000000537 -0.000000412 -0.000001710 -0.000000164 0.000000798 -0.000001423 -0.000000362 0.000000723 -0.000000316 -0.000001954 0.000000634 -0.000000758 -0.000000119 -0.000000297 -0.000000617 -0.000001070 -0.000000315 0.000000702 0.000001140 0.000001149 0.000001873 -0.000000407 -0.000000280 0.000001105 -0.000000719 -0.000002024 0.000001335 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:.4648,-.9297,-.1936;-.7579,-1.0243,1.7116;5.0632,-1.3058,-.7205;-3.0997,-1.6364,-.3287;-3.1721,-.2005,.1247;-1.8442,-.7547,-.4176;-3.1892,-2.7228,.725;-3.7058,-2.048,-1.6575;-3.8671,.8638,-.6322;-.7049,-.9168,.4985;-4.5751,1.8838,-.1204;1.713,-1.0605,.54;-5.2282,2.8988,-1.0242;-4.7987,2.1322,1.3484;2.7227,-1.8508,-.2891;2.3477,.2995,.7585;3.6243,.3137,.3204;3.9616,-.9793,-.2872;1.5781,1.3906,1.4091;4.6329,1.4302,.4019;4.7536,2.1615,-.8602;4.8413,2.756,-1.9035;-3.1652,-.0924,1.2029;-1.5673,-.4555,-1.4205;-2.6363,-3.6131,.408;-4.2371,-3.0096,.8591;-2.7989,-2.4016,1.6901;-3.5741,-1.2939,-2.4343;-4.7787,-2.2305,-1.5378;-3.2442,-2.9767,-2.0065;-3.7833,.8026,-1.7141;1.5046,-1.5341,1.4999;2.3749,-1.9626,-1.3193;2.94,-2.8432,.1078;-4.8588,3.9074,-.8029;-5.0444,2.6888,-2.0804;-6.3122,2.9222,-.86;-4.4164,3.1215,1.6262;-5.8726,2.1423,1.569;-4.3284,1.3929,1.9967;1.2545,1.075,2.4063;.6684,1.5984,.8359;2.1535,2.3119,1.4934;4.3673,2.1266,1.2008;5.6091,1.0052,.6591;4.9202,3.2837,-2.8266; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Prallethrin_RR CONF32 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:.4648,-.9297,-.1936;-.7579,-1.0243,1.7116;5.0632,-1.3058,-.7205;-3.0997,-1.6364,-.3287;-3.1721,-.2005,.1247;-1.8442,-.7547,-.4175;-3.1892,-2.7228,.725;-3.7058,-2.048,-1.6575;-3.8671,.8638,-.6322;-.7049,-.9168,.4985;-4.5751,1.8838,-.1204;1.713,-1.0605,.54;-5.2282,2.8988,-1.0242;-4.7987,2.1322,1.3484;2.7227,-1.8508,-.2891;2.3477,.2995,.7585;3.6243,.3137,.3204;3.9616,-.9793,-.2872;1.5781,1.3906,1.4091;4.6329,1.4302,.4019;4.7536,2.1615,-.8602;4.8413,2.756,-1.9035;-3.1652,-.0924,1.2029;-1.5673,-.4555,-1.4205;-2.6363,-3.6131,.408;-4.2371,-3.0096,.8591;-2.7989,-2.4016,1.6901;-3.5741,-1.2939,-2.4343;-4.7787,-2.2305,-1.5378;-3.2442,-2.9767,-2.0065;-3.7833,.8026,-1.7141;1.5046,-1.5341,1.4999;2.3749,-1.9626,-1.3193;2.94,-2.8432,.1078;-4.8588,3.9074,-.8029;-5.0444,2.6888,-2.0804;-6.3122,2.9222,-.86;-4.4164,3.1215,1.6262;-5.8726,2.1423,1.569;-4.3284,1.3929,1.9967;1.2545,1.075,2.4063;.6684,1.5983,.8359;2.1535,2.3119,1.4934;4.3673,2.1266,1.2008;5.6091,1.0052,.6591;4.9202,3.2837,-2.8266; Optimization Prallethrin_RR CONF32 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 1.3592 1.4536 1.219 1.2279 1.5076 1.5367 1.5161 1.5174 1.5377 1.4793 1.0837 1.4709 1.0826 1.0949 1.0946 1.0895 1.0906 1.0949 1.0943 1.3431 1.0869 1.5078 1.5064 1.527 1.5167 1.0905 1.0967 1.0924 1.0966 1.0964 1.0964 1.0899 1.5147 1.0931 1.0907 1.3497 1.4852 1.468 1.5068 1.0949 1.0951 1.0896 1.4637 1.0926 1.0953 1.204 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 45 118.8711 118.0786 120.1661 119.9711 115.5525 112.9975 123.6362 113.1968 118.9831 112.4116 116.128 122.2497 114.9021 119.2792 116.61 114.1584 110.5851 109.2281 112.5323 107.8158 108.3774 108.1632 112.8256 109.9322 109.9343 108.1485 107.9832 107.8687 126.8005 115.6326 117.5664 122.9086 110.5244 126.5668 120.7386 125.1053 114.156 109.8979 110.5714 108.6164 105.4005 112.3026 110.039 110.625 112.1638 110.654 108.375 106.4421 108.3749 110.1264 110.0633 113.8339 106.3947 108.1147 108.0108 104.0277 110.7439 113.8949 108.6835 111.1069 108.2612 111.0092 120.33 128.6458 110.0254 128.5616 121.412 125.4727 125.9037 108.6234 109.9046 109.9066 112.4259 106.6091 109.229 108.5869 112.2541 110.4334 108.7683 109.3921 108.8371 107.0009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 1 4 1 4 -1 -1 -2 -2 179.3215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0869 180.0933 179.9439 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 -0.7842 179.0411 146.4388 -97.6165 23.2225 -142.4825 6.8977 2.8266 152.2067 -0.349 145.3834 -141.2089 4.5235 -150.6994 90.8024 -29.3385 -80.168 161.3337 41.1929 61.6145 -56.8838 -177.0246 37.338 -83.4662 157.9328 -32.1651 -152.9693 88.4296 -175.7221 63.4737 -55.1274 133.4597 -10.2172 -7.1642 -150.841 142.8723 -37.402 -144.9115 34.8142 -5.6982 174.0274 132.9837 -47.1989 -157.4981 22.3193 -12.979 166.8384 179.8693 -0.2105 0.1483 -179.9315 -121.2903 -0.158 120.9945 58.7812 179.9135 -58.934 121.3954 -121.612 -0.1991 -58.6797 58.3128 179.7257 128.5618 11.9654 -110.3295 9.3984 -107.198 130.5071 -110.413 132.9907 10.6957 -126.6246 54.6675 -7.9102 173.382 113.3864 -65.3215 171.6798 -8.1832 -70.2941 109.8429 48.725 -131.138 2.7681 -176.8693 -178.6599 1.7027 58.5963 -58.4327 -179.5091 -119.8592 123.1118 2.0354 -176.2491 3.6131 3.4187 -176.7191 -100.1064 22.2574 139.3958 80.2928 -157.3435 -40.205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00116 0.00132 0.00136 0.00168 0.00230 0.00249 0.00280 0.00342 0.00653 0.00847 0.01273 0.01408 0.01501 0.01854 0.01900 0.01952 0.02080 0.02125 0.02468 0.02531 0.02862 0.03040 0.03492 0.03589 0.03667 0.03979 0.04369 0.04415 0.04551 0.04606 0.04648 0.04654 0.05244 0.05430 0.05464 0.05552 0.05561 0.05760 0.05879 0.05981 0.06031 0.06089 0.06296 0.06438 0.06631 0.06744 0.08158 0.08786 0.09412 0.09610 0.11890 0.11977 0.12054 0.12180 0.12274 0.12439 0.13052 0.13122 0.13174 0.13617 0.13795 0.13927 0.14096 0.14262 0.14397 0.14560 0.14633 0.14745 0.15595 0.15936 0.15991 0.17050 0.17288 0.17647 0.17845 0.18661 0.19469 0.19609 0.20353 0.20851 0.21157 0.22464 0.23086 0.23427 0.23567 0.25583 0.26089 0.27043 0.28046 0.28523 0.30050 0.31138 0.31583 0.31821 0.31831 0.31999 0.32315 0.32340 0.32428 0.32540 0.32752 0.32821 0.32913 0.33044 0.33234 0.33400 0.33440 0.33580 0.33594 0.33736 0.34051 0.34094 0.34226 0.34342 0.34487 0.34626 0.34803 0.34830 0.35105 0.35136 0.35597 0.35705 0.38381 0.38470 0.40348 0.46144 0.54494 0.61141 0.73752 0.78206 1.07669 Angle between quadratic step and forces= 74.00 degrees. 1 2 0.00032978 0.00000006 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.56842 2.74696 2.30366 2.32037 2.84888 2.90398 2.86508 2.86745 2.90580 2.79556 2.04788 2.77960 2.04591 2.06900 2.06852 2.05877 2.06093 2.06901 2.06786 2.53804 2.05387 2.84941 2.84659 2.88559 2.86608 2.06070 2.07237 2.06436 2.07225 2.07185 2.07181 2.05966 2.86241 2.06561 2.06104 2.55056 2.80668 2.77405 2.84748 2.06904 2.06952 2.05896 2.76599 2.06468 2.06976 2.27521 2.01491 2.07469 2.06086 2.09729 2.09389 2.01677 1.97218 2.15786 1.97566 2.07665 1.96195 2.02682 2.13366 2.00542 2.08181 2.03523 1.99244 1.93007 1.90639 1.96406 1.88174 1.89154 1.88780 1.96918 1.91868 1.91872 1.88755 1.88466 1.88266 2.21309 2.01817 2.05192 2.14516 1.92901 2.20901 2.10729 2.18350 1.99240 1.91808 1.92983 1.89571 1.83959 1.96005 1.92054 1.93077 1.95763 1.93128 1.89150 1.85776 1.89150 1.92207 1.92097 1.98678 1.85694 1.88696 1.88514 1.81563 1.93284 1.98784 1.89689 1.93918 1.88951 1.93748 2.10015 2.24529 1.92031 2.24382 2.11904 2.18991 2.19743 1.89584 1.91820 1.91823 1.96220 1.86068 1.90641 1.89520 1.95920 1.92743 1.89837 1.90925 1.89957 1.86752 3.12975 3.14311 3.14322 3.14061 -0.01369 3.12486 2.55584 -1.70373 0.40531 -2.48679 0.12039 0.04933 2.65651 -0.00609 2.53742 -2.46456 0.07895 -2.63020 1.58480 -0.51205 -1.39920 2.81581 0.71895 1.07538 -0.99281 -3.08966 0.65167 -1.45676 2.75645 -0.56139 -2.66982 1.54339 -3.06693 1.10782 -0.96215 2.32931 -0.17832 -0.12504 -2.63267 2.49359 -0.65279 -2.52918 0.60762 -0.09945 3.03735 2.32100 -0.82378 -2.74886 0.38954 -0.22653 2.91188 3.13931 -0.00367 0.00259 -3.14040 -2.11692 -0.00276 2.11175 1.02593 3.14008 -1.02859 2.11875 -2.12253 -0.00348 -1.02415 1.01775 3.13681 2.24383 0.20884 -1.92561 0.16403 -1.87096 2.27778 -1.92707 2.32112 0.18667 -2.21002 0.95413 -0.13806 3.02609 1.97897 -1.14007 2.99638 -0.14282 -1.22686 1.91712 0.85041 -2.28879 0.04831 -3.08695 -3.11820 0.02972 1.02270 -1.01984 -3.13302 -2.09194 2.14871 0.03552 -3.07613 0.06306 0.05967 -3.08433 -1.74719 0.38846 2.43292 1.40137 -2.74616 -0.70171 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 0.00001 0.00000 -0.00000 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-0.00000 -0.00002 0.00001 -0.00002 0.00004 -0.00004 0.00001 0.00002 -0.00000 0.00004 -0.00003 -0.00002 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00001 0.00002 -0.00003 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00006 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00008 -0.00007 -0.00000 0.00002 0.00014 0.00016 -0.00012 -0.00010 -0.00013 0.00009 0.00007 0.00008 0.00006 -0.00006 -0.00000 -0.00007 -0.00002 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00002 0.00001 0.00005 0.00004 0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00000 0.00001 0.00016 0.00020 0.00020 0.00024 0.00017 0.00021 0.00013 0.00015 0.00009 0.00012 0.00008 0.00010 0.00006 0.00010 0.00002 0.00006 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00015 -0.00016 -0.00014 -0.00012 -0.00012 -0.00011 -0.00001 -0.00005 -0.00006 -0.00003 -0.00007 -0.00008 -0.00002 -0.00006 -0.00007 -0.00003 -0.00008 0.00001 -0.00004 0.00001 -0.00004 0.00007 0.00004 0.00011 0.00008 0.00010 0.00007 0.00002 0.00017 0.00007 0.00022 -0.00051 -0.00049 -0.00045 -0.00057 -0.00054 -0.00051 -0.00006 -0.00004 -0.00020 -0.00018 -0.00026 -0.00022 -0.00025 -0.00009 -0.00005 -0.00008 0.00003 0.00003 -0.00001 -0.00000 -0.00002 0.00003 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 0.00004 -0.00004 0.00001 0.00002 -0.00000 0.00004 -0.00003 -0.00002 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00001 0.00002 -0.00003 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00006 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00008 -0.00007 -0.00000 0.00002 0.00014 0.00016 -0.00012 -0.00010 -0.00013 0.00009 0.00007 0.00008 0.00006 -0.00006 -0.00000 -0.00007 -0.00002 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00002 0.00001 0.00005 0.00004 0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00000 0.00001 0.00016 0.00020 0.00020 0.00024 0.00017 0.00021 0.00013 0.00015 0.00009 0.00012 0.00008 0.00010 0.00006 0.00010 0.00002 0.00006 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00015 -0.00016 -0.00014 -0.00012 -0.00012 -0.00011 -0.00001 -0.00005 -0.00006 -0.00003 -0.00007 -0.00008 -0.00002 -0.00006 -0.00007 -0.00003 -0.00008 0.00001 -0.00004 0.00001 -0.00004 0.00007 0.00004 0.00011 0.00008 0.00010 0.00007 0.00002 0.00017 0.00007 0.00022 -0.00051 -0.00049 -0.00045 -0.00057 -0.00054 -0.00051 -0.00006 -0.00004 -0.00020 -0.00018 -0.00026 -0.00022 -0.00025 -0.00009 -0.00005 -0.00008 2.56845 2.74699 2.30365 2.32037 2.84886 2.90401 2.86508 2.86746 2.90581 2.79554 2.04788 2.77958 2.04591 2.06900 2.06852 2.05877 2.06093 2.06901 2.06786 2.53804 2.05387 2.84941 2.84659 2.88558 2.86606 2.06070 2.07238 2.06436 2.07225 2.07185 2.07181 2.05966 2.86241 2.06561 2.06104 2.55057 2.80668 2.77405 2.84746 2.06903 2.06952 2.05896 2.76598 2.06468 2.06976 2.27520 2.01491 2.07467 2.06087 2.09727 2.09393 2.01673 1.97219 2.15788 1.97566 2.07668 1.96193 2.02679 2.13366 2.00542 2.08177 2.03524 1.99246 1.93008 1.90638 1.96407 1.88174 1.89154 1.88781 1.96917 1.91869 1.91871 1.88756 1.88466 1.88267 2.21308 2.01818 2.05191 2.14516 1.92901 2.20901 2.10728 2.18351 1.99239 1.91811 1.92983 1.89569 1.83960 1.96005 1.92053 1.93077 1.95763 1.93128 1.89150 1.85776 1.89150 1.92206 1.92098 1.98679 1.85693 1.88695 1.88515 1.81562 1.93287 1.98783 1.89691 1.93915 1.88951 1.93747 2.10014 2.24530 1.92030 2.24384 2.11902 2.18991 2.19743 1.89584 1.91822 1.91819 1.96221 1.86067 1.90643 1.89519 1.95926 1.92744 1.89834 1.90925 1.89954 1.86750 3.12983 3.14304 3.14322 3.14064 -0.01355 3.12501 2.55572 -1.70383 0.40518 -2.48670 0.12046 0.04941 2.65657 -0.00615 2.53742 -2.46463 0.07893 -2.63025 1.58476 -0.51209 -1.39922 2.81579 0.71893 1.07535 -0.99283 -3.08968 0.65170 -1.45674 2.75646 -0.56134 -2.66978 1.54342 -3.06691 1.10784 -0.96215 2.32928 -0.17835 -0.12504 -2.63266 2.49375 -0.65259 -2.52898 0.60786 -0.09928 3.03756 2.32113 -0.82362 -2.74877 0.38966 -0.22645 2.91198 3.13937 -0.00358 0.00261 -3.14034 -2.11693 -0.00277 2.11174 1.02588 3.14004 -1.02864 2.11860 -2.12269 -0.00362 -1.02427 1.01763 3.13670 2.24381 0.20878 -1.92568 0.16400 -1.87102 2.27770 -1.92709 2.32107 0.18661 -2.21004 0.95405 -0.13805 3.02605 1.97898 -1.14011 2.99645 -0.14278 -1.22676 1.91720 0.85051 -2.28872 0.04833 -3.08678 -3.11813 0.02994 1.02219 -1.02033 -3.13348 -2.09250 2.14816 0.03501 -3.07619 0.06302 0.05946 -3.08451 -1.74745 0.38824 2.43267 1.40128 -2.74621 -0.70179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002186 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.650965e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1732.3964662913 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 -0.0451949499 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.265769 0.000000 4.643675 6.314972 0.000000 3.636449 3.165725 8.178978 0.000000 3.722993 3.004262 8.352023 1.507564 0.000000 2.326517 2.405435 6.935991 1.536719 1.537681 0.000000 4.172705 3.125713 8.497061 1.516136 2.592887 2.643485 0.000000 4.559408 4.592321 8.850129 1.517392 2.621882 2.583714 2.529579 0.000000 4.708983 4.327275 9.190435 2.632852 1.479344 2.599499 3.894273 3.091179 0.000000 1.359151 1.219044 5.908241 2.633885 2.596212 1.470900 3.079803 3.864400 3.801130 0.000000 5.772591 5.136584 10.170097 3.822598 2.524419 3.808923 4.884317 4.310136 1.343072 4.817222 0.000000 1.453627 2.734780 3.587878 4.924246 4.977574 3.696498 5.179699 5.930228 6.017778 2.422440 6.974614 0.000000 6.910726 6.546655 11.121284 5.057899 3.892655 5.016698 6.230563 5.214319 2.479442 6.110486 1.507845 8.142618 0.000000 6.281540 5.140333 10.646880 4.461132 3.095892 4.492388 5.152688 5.263434 2.529799 5.174774 1.506353 7.297132 2.530152 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7.227109 9.458207 9.482433 8.720737 6.412200 9.362119 4.646170 10.010284 9.804297 4.533070 3.446038 2.466470 3.289374 3.978362 1.463699 0.000000 5.971757 7.662264 4.236370 9.210498 8.778923 7.696094 10.070587 9.807779 9.001811 7.072421 9.623410 5.506621 10.108826 10.192824 5.321393 4.397554 3.520211 4.163993 4.846231 2.667640 1.203988 0.000000 3.978499 2.631004 8.536842 2.175812 1.083691 2.193053 2.673590 3.506942 2.185138 2.688707 2.764890 5.017266 4.261875 2.763754 6.323436 5.544648 6.858603 7.334755 4.974030 7.985634 8.487828 9.048068 0.000000 2.420753 3.284637 6.721383 2.221424 2.242308 1.082650 3.517760 2.676800 2.765967 2.153868 4.026110 3.869111 4.980981 4.980434 4.651000 4.543751 5.529515 5.668205 4.616146 6.732051 6.864137 7.184569 3.093120 0.000000 4.144786 3.453925 8.116580 2.159789 3.466010 3.078814 1.094870 2.803567 4.758051 3.317869 5.852686 5.044698 7.153578 6.210328 5.684256 6.345966 7.390658 7.138111 6.618150 8.847358 9.463802 10.090722 3.647809 3.802154 0.000000 5.248052 4.095513 9.586086 2.142414 3.092642 3.527009 1.094612 2.745908 4.166954 4.121440 5.001845 6.269283 6.279933 5.195412 7.148460 7.370196 8.551924 8.523800 7.313054 9.929629 10.513203 11.103648 3.126802 4.341332 1.769257 0.000000 4.045593 2.462398 8.296044 2.179793 2.726671 2.840026 1.089454 3.486253 4.146889 2.830129 4.979687 4.845455 6.431392 4.966969 5.891478 5.886576 7.106780 7.185944 5.798125 8.460154 9.185083 9.893835 2.388242 3.870380 1.771376 1.768775 0.000000 4.633203 5.019183 8.805705 2.185363 2.811630 2.711152 3.488732 1.090596 2.826385 4.120163 4.056306 6.070752 4.722554 5.248446 6.675513 6.913793 7.873351 7.841988 6.965881 9.100555 9.152443 9.354285 3.852266 2.399518 3.786428 3.772161 4.340317 0.000000 5.567235 5.308578 9.919005 2.152664 3.076680 3.470468 2.808793 1.094873 3.350454 4.740104 4.356354 6.915806 5.174480 5.231029 7.614178 7.903167 8.974221 8.917614 7.887094 10.283116 10.517275 10.841777 3.832302 3.671146 3.207495 2.577854 3.790550 1.769746 0.000000 4.607973 4.880353 8.570757 2.152235 3.500620 3.069469 2.743842 1.094265 4.126200 4.118961 5.380808 5.893175 6.278719 6.306545 6.310390 7.046100 7.963463 7.672629 7.348045 9.341812 9.574862 9.912064 4.315740 3.084044 2.569935 3.032899 3.767460 1.767402 1.769575 0.000000 4.833151 4.921989 9.148335 2.887117 2.181932 2.804659 4.327937 2.852179 1.086862 4.162754 2.082348 6.225799 2.637784 3.489742 7.169324 6.629894 7.697395 8.074327 6.232565 8.700781 8.686359 8.845042 3.113263 2.565009 5.031625 4.621667 4.777494 2.226527 3.197126 3.828694 0.000000 2.077069 2.328865 4.200658 4.955190 5.053878 3.936849 4.903632 6.114070 6.257055 2.503122 7.160368 1.090475 8.447034 7.293566 2.187386 2.150080 3.049369 3.088437 2.927047 4.447369 5.457418 6.412643 4.896286 4.373670 4.760351 5.962770 4.394203 6.428743 7.013760 6.076709 6.614501 0.000000 2.445850 4.458801 2.831444 5.573029 5.996596 4.480283 5.976338 6.090703 6.886357 3.725925 8.033341 2.169992 9.029188 8.680061 1.093075 3.071635 3.071037 2.133067 4.395729 4.424058 4.782946 5.356254 6.367989 4.221667 5.551531 7.039857 6.001448 6.089399 7.161954 5.751012 6.761978 2.981398 0.000000 3.143012 4.422106 2.749082 6.174544 6.659006 5.246588 6.161427 6.922134 7.786226 4.141069 8.881095 2.206899 10.048433 9.283348 1.090655 3.263550 3.237192 2.161884 4.633860 4.605877 5.410405 6.245877 6.785229 5.324741 5.637188 7.218240 5.969428 7.162148 7.915963 6.536975 7.862139 2.389954 1.769596 0.000000 7.218755 6.889236 11.208488 5.835505 4.536497 5.565194 7.005848 6.125848 3.205670 6.497850 2.154342 8.346951 1.096653 2.789835 9.534202 8.209060 9.281126 10.096852 7.256851 9.883392 9.769831 9.830051 4.784375 5.500016 7.934937 7.140912 7.089518 5.600425 6.182220 7.172584 3.409834 8.683674 9.330021 10.354768 0.000000 6.856032 6.822016 10.953019 5.055454 4.088448 4.986343 6.371628 4.940398 2.610342 6.203412 2.170202 8.159966 1.092411 3.482380 9.173042 8.271058 9.303235 9.888315 7.597331 10.069549 9.887678 9.887490 4.695391 4.734111 7.190597 6.462450 6.720900 4.260100 4.956238 5.945062 2.298334 8.575573 8.789733 9.956960 1.775193 0.000000 7.823642 7.282706 12.136464 5.602084 4.536581 5.803266 6.643165 5.668493 3.204306 6.930045 2.154657 9.067772 1.096588 2.791407 10.234117 9.191905 10.340707 11.004587 8.351737 11.118148 11.091833 11.203410 4.821536 5.851197 7.604605 6.515137 6.869401 5.267879 5.418597 6.747150 3.408487 9.302142 9.976794 10.944356 1.756680 1.775138 0.000000 6.599274 5.529845 10.722390 5.309720 3.852048 5.081127 6.039395 6.165316 3.240328 5.599581 2.146556 7.499180 2.780899 1.096377 8.908387 7.380334 8.616302 9.522018 6.243202 9.287041 9.549443 9.914506 3.474757 5.494952 7.071563 6.181457 5.755404 6.057415 6.227840 7.194326 4.115354 7.533187 8.980241 9.591627 2.591128 3.784230 3.132869 0.000000 7.259942 6.017248 11.692788 5.056552 3.855777 5.344757 5.619784 5.715198 3.240713 6.099955 2.145744 8.298000 2.777133 1.096356 9.657988 8.463186 9.751531 10.483382 7.490238 10.594066 10.900281 11.279286 3.529564 5.849852 6.704134 5.451622 5.487131 5.754677 5.474482 6.774701 4.115728 8.242776 9.654650 10.229923 3.125580 3.781902 2.588766 1.755730 0.000000 5.759097 4.321180 10.142373 4.011732 2.716673 4.075770 4.455800 5.057709 2.721060 4.550790 2.187214 6.681261 3.493318 1.089926 8.091064 6.877439 8.198752 8.920108 5.935713 9.102199 9.551699 10.057511 2.046784 4.766278 5.517858 4.547977 4.102611 5.236516 5.081772 6.024476 3.796842 6.545102 8.196882 8.622188 3.800227 4.337572 3.799313 1.770046 1.768865 0.000000 3.376679 2.989836 5.472771 5.813011 5.140764 4.574283 6.082521 7.132485 5.958813 3.383241 6.404884 2.872942 7.557727 6.235144 4.240483 2.124139 3.247526 4.336353 1.094889 3.944313 4.908600 5.853691 4.726974 4.994965 6.411643 7.016767 5.387932 7.235885 7.929813 7.491780 6.513893 2.773439 4.935839 4.845266 7.462806 7.899983 8.445969 6.079057 7.254958 5.606889 0.000000 2.737224 3.111176 5.492705 5.100883 4.300181 3.663543 5.793685 6.216668 4.823463 2.885474 5.337705 2.871936 6.318324 5.516978 4.169225 2.124353 3.263871 4.330205 1.095141 3.991695 4.458925 5.124170 4.205970 3.782634 6.185721 6.730358 5.362084 6.087529 7.068668 6.657203 5.191656 3.309475 4.498527 5.041554 6.210303 6.506124 7.304603 5.366566 6.604400 5.134033 1.756017 0.000000 4.025685 4.433311 5.143461 6.819565 6.045534 5.388737 7.381391 7.954222 6.547013 4.425542 6.932738 3.532208 7.821296 6.956044 4.563988 2.151213 2.744422 4.155972 1.089554 2.848886 3.510333 4.354357 5.844161 5.476754 7.695860 8.340330 6.839817 7.825262 8.824881 8.327915 6.914626 3.900462 5.121709 5.395724 7.549288 8.045110 8.807886 6.620936 8.028246 6.566094 1.780923 1.774012 0.000000 5.149249 6.037928 3.994607 8.500366 7.963441 7.035937 8.991397 9.527475 8.529919 5.956741 9.042767 4.199998 9.880279 9.167156 4.554610 2.759124 2.147971 3.467777 2.892154 1.092582 2.097171 3.202699 7.852550 6.982738 9.089712 10.026615 8.491124 9.379739 10.494491 9.709004 8.756778 4.656813 5.200216 5.284973 9.607654 9.983045 10.905512 8.850062 10.246484 8.762828 3.499856 3.754165 2.240691 0.000000 5.561804 6.764914 2.746178 9.154030 8.879655 7.733556 9.555748 10.072511 9.564746 6.601915 10.251705 4.411415 11.129468 10.491238 4.169697 3.338288 2.128878 2.747261 4.118158 1.095268 2.092193 3.197152 8.859326 7.613080 9.453915 10.635065 9.130335 9.959170 11.099637 10.066765 9.689612 4.899129 4.814706 4.715652 10.960697 11.128100 12.169546 10.291912 11.573608 10.034572 4.692561 4.979231 3.787398 1.758730 0.000000 6.673549 8.449540 5.051736 9.734800 9.291685 8.238340 10.698413 10.207953 9.374829 7.768016 9.972208 6.363390 10.314373 10.640182 6.134429 5.326922 4.517129 5.053825 5.717918 3.733876 2.270232 1.066245 9.644120 7.618873 10.729826 11.706652 10.597565 9.657205 11.231063 10.320943 9.118305 7.320985 6.022815 7.076080 10.005680 10.010150 11.408934 10.345316 11.709317 10.600769 6.760144 5.859319 5.221254 4.226631 4.220983 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:.5934,-.9416,-.2312;-.6592,-1.1441,1.6459;5.1986,-1.3007,-.708;-2.9702,-1.6278,-.463;-3.0464,-.2207,.0729;-1.7115,-.7464,-.4803;-3.0787,-2.774,.5235;-3.5564,-1.9585,-1.8229;-3.727,.8884,-.6307;-.5869,-.9657,.4421;-4.4407,1.8788,-.0708;1.8296,-1.1193,.5126;-5.0772,2.9473,-.9233;-4.6866,2.0411,1.4065;2.8504,-1.8627,-.3458;2.4639,.2235,.8206;3.7472,.2593,.404;4.0911,-.9968,-.2734;1.6868,1.2769,1.5222;4.757,1.3659,.5666;4.8991,2.1697,-.6483;5.0045,2.8243,-1.6533;-3.0561,-.1763,1.1557;-1.4182,-.3896,-1.4595;-2.5229,-3.6458,.1633;-4.1292,-3.0647,.6242;-2.7028,-2.5113,1.5117;-3.4108,-1.1605,-2.5518;-4.6314,-2.1443,-1.7308;-3.0914,-2.8666,-2.2187;-3.6264,.8907,-1.7129;1.6051,-1.6479,1.4396;2.5185,-1.9126,-1.3861;3.0592,-2.8774,-.0047;-4.709,3.9399,-.6373;-4.8773,2.7992,-1.987;-6.1635,2.9645,-.7748;-4.3065,3.0112,1.7479;-5.7638,2.0417,1.6106;-4.2283,1.2635,2.0173;1.3468,.9043,2.494;.7866,1.5209,.9482;2.2629,2.1898,1.6695;4.4805,2.015,1.4008;5.728,.9233,.8134;5.099,3.4051,-2.5424; 0.4430664 0.1244349 0.1092652 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= 1.65D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.59D-07 NBFU= 627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 641 641 641 641 641 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.383721134196 -964.383721134 1 9.601064969517e+02 -5.709270022088e+03 2.052411165883e+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. 14290 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 2.40D+02 6.83D+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= 3.55D+01 1.39D+00. 138 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 3.26D-01 7.24D-02. 138 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 1.05D-03 2.91D-03. 138 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 2.86D-06 1.13D-04. 113 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 5.12D-09 5.26D-06. 38 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 7.63D-12 2.67D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.09D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 844 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 337.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.563 -28.274 328.707 -31.984 6.456 306.867 365.110 -29.096 321.064 -36.353 1.869 320.439 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43837.100S Fri Sep 6 14:31:53 2024 -19.17719 -19.12407 -19.12158 -10.31453 -10.27013 -10.24572 -10.21342 -10.20302 -10.19889 -10.19448 -10.18767 -10.18489 -10.18419 -10.18006 -10.17614 -10.17023 -10.16731 -10.16115 -10.15648 -10.15569 -10.15508 -10.15476 -1.11487 -1.05290 -1.03134 -0.88555 -0.87659 -0.80771 -0.80557 -0.76523 -0.74797 -0.73594 -0.71506 -0.69172 -0.68673 -0.68516 -0.67586 -0.63266 -0.58017 -0.57011 -0.55561 -0.54519 -0.53597 -0.52257 -0.50132 -0.49443 -0.48193 -0.47809 -0.47139 -0.46637 -0.45606 -0.45208 -0.44242 -0.43074 -0.42800 -0.42444 -0.42072 -0.41856 -0.40553 -0.40371 -0.39748 -0.39674 -0.38773 -0.38100 -0.37850 -0.37774 -0.37509 -0.36766 -0.36306 -0.36045 -0.35141 -0.32773 -0.31994 -0.31710 -0.29765 -0.29060 -0.28484 -0.28162 -0.27483 -0.26678 -0.22751 -0.06471 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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 0.134667 -0.343612 -0.446175 0.363110 0.610462 -0.033119 -0.584273 -0.594285 -0.294794 -0.525837 0.190444 -0.442957 -0.644207 -0.791006 -0.735337 0.528932 0.763837 0.030324 -0.694244 -0.219484 0.560000 -1.132475 0.167526 0.188795 0.158969 0.161976 0.156652 0.153770 0.160557 0.163085 0.139999 0.239237 0.235573 0.224493 0.158438 0.151234 0.160623 0.164069 0.165228 0.153354 0.203288 0.201973 0.176507 0.196776 0.211466 0.206440 -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 0.134667 -0.343612 -0.446175 0.363110 0.777988 0.155676 -0.106676 -0.116873 -0.154794 -0.525837 0.190444 -0.203720 -0.173913 -0.308355 -0.275271 0.528932 0.763837 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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:.4648,-.9297,-.1936;-.7579,-1.0243,1.7116;5.0632,-1.3058,-.7205;-3.0997,-1.6364,-.3287;-3.1721,-.2005,.1247;-1.8442,-.7547,-.4175;-3.1892,-2.7228,.725;-3.7058,-2.048,-1.6575;-3.8671,.8638,-.6322;-.7049,-.9168,.4985;-4.5751,1.8838,-.1204;1.713,-1.0605,.54;-5.2282,2.8988,-1.0242;-4.7987,2.1322,1.3484;2.7227,-1.8508,-.2891;2.3477,.2995,.7585;3.6243,.3137,.3204;3.9616,-.9793,-.2872;1.5781,1.3906,1.4091;4.6329,1.4302,.4019;4.7536,2.1615,-.8602;4.8413,2.756,-1.9035;-3.1652,-.0924,1.2029;-1.5673,-.4555,-1.4205;-2.6363,-3.6131,.408;-4.2371,-3.0096,.8591;-2.7989,-2.4016,1.6901;-3.5741,-1.2939,-2.4343;-4.7787,-2.2305,-1.5378;-3.2442,-2.9767,-2.0065;-3.7833,.8026,-1.7141;1.5046,-1.5341,1.4999;2.3749,-1.9626,-1.3193;2.94,-2.8432,.1078;-4.8588,3.9074,-.8029;-5.0444,2.6888,-2.0804;-6.3122,2.9222,-.86;-4.4164,3.1215,1.6262;-5.8726,2.1423,1.569;-4.3284,1.3929,1.9967;1.2545,1.075,2.4063;.6684,1.5983,.8359;2.1535,2.3119,1.4934;4.3673,2.1266,1.2008;5.6091,1.0052,.6591;4.9202,3.2837,-2.8266; 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 CONF32 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 1732.3964662913 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 -0.0451949499 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.265769 0.000000 4.643675 6.314972 0.000000 3.636449 3.165725 8.178978 0.000000 3.722993 3.004262 8.352023 1.507564 0.000000 2.326517 2.405435 6.935991 1.536719 1.537681 0.000000 4.172705 3.125713 8.497061 1.516136 2.592887 2.643485 0.000000 4.559408 4.592321 8.850129 1.517392 2.621882 2.583714 2.529579 0.000000 4.708983 4.327275 9.190435 2.632852 1.479344 2.599499 3.894273 3.091179 0.000000 1.359151 1.219044 5.908241 2.633885 2.596212 1.470900 3.079803 3.864400 3.801130 0.000000 5.772591 5.136584 10.170097 3.822598 2.524419 3.808923 4.884317 4.310136 1.343072 4.817222 0.000000 1.453627 2.734780 3.587878 4.924246 4.977574 3.696498 5.179699 5.930228 6.017778 2.422440 6.974614 0.000000 6.910726 6.546655 11.121284 5.057899 3.892655 5.016698 6.230563 5.214319 2.479442 6.110486 1.507845 8.142618 0.000000 6.281540 5.140333 10.646880 4.461132 3.095892 4.492388 5.152688 5.263434 2.529799 5.174774 1.506353 7.297132 2.530152 0.000000 2.440415 4.098876 2.441467 5.826539 6.135500 4.698436 6.061398 6.575571 7.135285 3.638824 8.199693 1.526986 9.290661 8.667036 0.000000 2.441848 3.507919 3.483964 5.882535 5.578555 4.479606 6.308220 6.927709 6.393424 3.296251 7.155989 1.516664 8.205381 7.401176 2.421159 0.000000 3.433998 4.788393 2.403475 7.031102 6.818633 5.620571 7.470500 7.951128 7.571678 4.504141 8.360018 2.364265 9.319693 8.678106 2.422701 1.349698 0.000000 3.498400 5.125521 1.227887 7.091986 7.187968 5.811690 7.429646 7.861947 8.050136 4.732582 9.005661 2.397364 10.001790 9.439262 1.514722 2.309449 1.467966 0.000000 3.031796 3.373415 4.893945 5.836525 5.171681 4.433014 6.333732 7.010576 5.839087 3.371272 6.359684 2.604075 7.383892 6.420084 3.834128 1.485231 2.555656 3.764924 0.000000 4.826664 6.066316 2.988375 8.350542 7.978390 6.884693 8.862183 9.266817 8.581384 5.831782 9.234016 3.840402 10.071349 9.504922 3.858918 2.574435 1.506824 2.594445 3.216759 0.000000 5.328507 6.865794 3.483844 8.739588 8.328587 7.227109 9.458207 9.482433 8.720737 6.412200 9.362119 4.646170 10.010284 9.804297 4.533070 3.446038 2.466470 3.289374 3.978362 1.463699 0.000000 5.971757 7.662264 4.236370 9.210498 8.778923 7.696094 10.070587 9.807779 9.001811 7.072421 9.623410 5.506621 10.108826 10.192824 5.321393 4.397554 3.520211 4.163993 4.846231 2.667640 1.203988 0.000000 3.978499 2.631004 8.536842 2.175812 1.083691 2.193053 2.673590 3.506942 2.185138 2.688707 2.764890 5.017266 4.261875 2.763754 6.323436 5.544648 6.858603 7.334755 4.974030 7.985634 8.487828 9.048068 0.000000 2.420753 3.284637 6.721383 2.221424 2.242308 1.082650 3.517760 2.676800 2.765967 2.153868 4.026110 3.869111 4.980981 4.980434 4.651000 4.543751 5.529515 5.668205 4.616146 6.732051 6.864137 7.184569 3.093120 0.000000 4.144786 3.453925 8.116580 2.159789 3.466010 3.078814 1.094870 2.803567 4.758051 3.317869 5.852686 5.044698 7.153578 6.210328 5.684256 6.345966 7.390658 7.138111 6.618150 8.847358 9.463802 10.090722 3.647809 3.802154 0.000000 5.248052 4.095513 9.586086 2.142414 3.092642 3.527009 1.094612 2.745908 4.166954 4.121440 5.001845 6.269283 6.279933 5.195412 7.148460 7.370196 8.551924 8.523800 7.313054 9.929629 10.513203 11.103648 3.126802 4.341332 1.769257 0.000000 4.045593 2.462398 8.296044 2.179793 2.726671 2.840026 1.089454 3.486253 4.146889 2.830129 4.979687 4.845455 6.431392 4.966969 5.891478 5.886576 7.106780 7.185944 5.798125 8.460154 9.185083 9.893835 2.388242 3.870380 1.771376 1.768775 0.000000 4.633203 5.019183 8.805705 2.185363 2.811630 2.711152 3.488732 1.090596 2.826385 4.120163 4.056306 6.070752 4.722554 5.248446 6.675513 6.913793 7.873351 7.841988 6.965881 9.100555 9.152443 9.354285 3.852266 2.399518 3.786428 3.772161 4.340317 0.000000 5.567235 5.308578 9.919005 2.152664 3.076680 3.470468 2.808793 1.094873 3.350454 4.740104 4.356354 6.915806 5.174480 5.231029 7.614178 7.903167 8.974221 8.917614 7.887094 10.283116 10.517275 10.841777 3.832302 3.671146 3.207495 2.577854 3.790550 1.769746 0.000000 4.607973 4.880353 8.570757 2.152235 3.500620 3.069469 2.743842 1.094265 4.126200 4.118961 5.380808 5.893175 6.278719 6.306545 6.310390 7.046100 7.963463 7.672629 7.348045 9.341812 9.574862 9.912064 4.315740 3.084044 2.569935 3.032899 3.767460 1.767402 1.769575 0.000000 4.833151 4.921989 9.148335 2.887117 2.181932 2.804659 4.327937 2.852179 1.086862 4.162754 2.082348 6.225799 2.637784 3.489742 7.169324 6.629894 7.697395 8.074327 6.232565 8.700781 8.686359 8.845042 3.113263 2.565009 5.031625 4.621667 4.777494 2.226527 3.197126 3.828694 0.000000 2.077069 2.328865 4.200658 4.955190 5.053878 3.936849 4.903632 6.114070 6.257055 2.503122 7.160368 1.090475 8.447034 7.293566 2.187386 2.150080 3.049369 3.088437 2.927047 4.447369 5.457418 6.412643 4.896286 4.373670 4.760351 5.962770 4.394203 6.428743 7.013760 6.076709 6.614501 0.000000 2.445850 4.458801 2.831444 5.573029 5.996596 4.480283 5.976338 6.090703 6.886357 3.725925 8.033341 2.169992 9.029188 8.680061 1.093075 3.071635 3.071037 2.133067 4.395729 4.424058 4.782946 5.356254 6.367989 4.221667 5.551531 7.039857 6.001448 6.089399 7.161954 5.751012 6.761978 2.981398 0.000000 3.143012 4.422106 2.749082 6.174544 6.659006 5.246588 6.161427 6.922134 7.786226 4.141069 8.881095 2.206899 10.048433 9.283348 1.090655 3.263550 3.237192 2.161884 4.633860 4.605877 5.410405 6.245877 6.785229 5.324741 5.637188 7.218240 5.969428 7.162148 7.915963 6.536975 7.862139 2.389954 1.769596 0.000000 7.218755 6.889236 11.208488 5.835505 4.536497 5.565194 7.005848 6.125848 3.205670 6.497850 2.154342 8.346951 1.096653 2.789835 9.534202 8.209060 9.281126 10.096852 7.256851 9.883392 9.769831 9.830051 4.784375 5.500016 7.934937 7.140912 7.089518 5.600425 6.182220 7.172584 3.409834 8.683674 9.330021 10.354768 0.000000 6.856032 6.822016 10.953019 5.055454 4.088448 4.986343 6.371628 4.940398 2.610342 6.203412 2.170202 8.159966 1.092411 3.482380 9.173042 8.271058 9.303235 9.888315 7.597331 10.069549 9.887678 9.887490 4.695391 4.734111 7.190597 6.462450 6.720900 4.260100 4.956238 5.945062 2.298334 8.575573 8.789733 9.956960 1.775193 0.000000 7.823642 7.282706 12.136464 5.602084 4.536581 5.803266 6.643165 5.668493 3.204306 6.930045 2.154657 9.067772 1.096588 2.791407 10.234117 9.191905 10.340707 11.004587 8.351737 11.118148 11.091833 11.203410 4.821536 5.851197 7.604605 6.515137 6.869401 5.267879 5.418597 6.747150 3.408487 9.302142 9.976794 10.944356 1.756680 1.775138 0.000000 6.599274 5.529845 10.722390 5.309720 3.852048 5.081127 6.039395 6.165316 3.240328 5.599581 2.146556 7.499180 2.780899 1.096377 8.908387 7.380334 8.616302 9.522018 6.243202 9.287041 9.549443 9.914506 3.474757 5.494952 7.071563 6.181457 5.755404 6.057415 6.227840 7.194326 4.115354 7.533187 8.980241 9.591627 2.591128 3.784230 3.132869 0.000000 7.259942 6.017248 11.692788 5.056552 3.855777 5.344757 5.619784 5.715198 3.240713 6.099955 2.145744 8.298000 2.777133 1.096356 9.657988 8.463186 9.751531 10.483382 7.490238 10.594066 10.900281 11.279286 3.529564 5.849852 6.704134 5.451622 5.487131 5.754677 5.474482 6.774701 4.115728 8.242776 9.654650 10.229923 3.125580 3.781902 2.588766 1.755730 0.000000 5.759097 4.321180 10.142373 4.011732 2.716673 4.075770 4.455800 5.057709 2.721060 4.550790 2.187214 6.681261 3.493318 1.089926 8.091064 6.877439 8.198752 8.920108 5.935713 9.102199 9.551699 10.057511 2.046784 4.766278 5.517858 4.547977 4.102611 5.236516 5.081772 6.024476 3.796842 6.545102 8.196882 8.622188 3.800227 4.337572 3.799313 1.770046 1.768865 0.000000 3.376679 2.989836 5.472771 5.813011 5.140764 4.574283 6.082521 7.132485 5.958813 3.383241 6.404884 2.872942 7.557727 6.235144 4.240483 2.124139 3.247526 4.336353 1.094889 3.944313 4.908600 5.853691 4.726974 4.994965 6.411643 7.016767 5.387932 7.235885 7.929813 7.491780 6.513893 2.773439 4.935839 4.845266 7.462806 7.899983 8.445969 6.079057 7.254958 5.606889 0.000000 2.737224 3.111176 5.492705 5.100883 4.300181 3.663543 5.793685 6.216668 4.823463 2.885474 5.337705 2.871936 6.318324 5.516978 4.169225 2.124353 3.263871 4.330205 1.095141 3.991695 4.458925 5.124170 4.205970 3.782634 6.185721 6.730358 5.362084 6.087529 7.068668 6.657203 5.191656 3.309475 4.498527 5.041554 6.210303 6.506124 7.304603 5.366566 6.604400 5.134033 1.756017 0.000000 4.025685 4.433311 5.143461 6.819565 6.045534 5.388737 7.381391 7.954222 6.547013 4.425542 6.932738 3.532208 7.821296 6.956044 4.563988 2.151213 2.744422 4.155972 1.089554 2.848886 3.510333 4.354357 5.844161 5.476754 7.695860 8.340330 6.839817 7.825262 8.824881 8.327915 6.914626 3.900462 5.121709 5.395724 7.549288 8.045110 8.807886 6.620936 8.028246 6.566094 1.780923 1.774012 0.000000 5.149249 6.037928 3.994607 8.500366 7.963441 7.035937 8.991397 9.527475 8.529919 5.956741 9.042767 4.199998 9.880279 9.167156 4.554610 2.759124 2.147971 3.467777 2.892154 1.092582 2.097171 3.202699 7.852550 6.982738 9.089712 10.026615 8.491124 9.379739 10.494491 9.709004 8.756778 4.656813 5.200216 5.284973 9.607654 9.983045 10.905512 8.850062 10.246484 8.762828 3.499856 3.754165 2.240691 0.000000 5.561804 6.764914 2.746178 9.154030 8.879655 7.733556 9.555748 10.072511 9.564746 6.601915 10.251705 4.411415 11.129468 10.491238 4.169697 3.338288 2.128878 2.747261 4.118158 1.095268 2.092193 3.197152 8.859326 7.613080 9.453915 10.635065 9.130335 9.959170 11.099637 10.066765 9.689612 4.899129 4.814706 4.715652 10.960697 11.128100 12.169546 10.291912 11.573608 10.034572 4.692561 4.979231 3.787398 1.758730 0.000000 6.673549 8.449540 5.051736 9.734800 9.291685 8.238340 10.698413 10.207953 9.374829 7.768016 9.972208 6.363390 10.314373 10.640182 6.134429 5.326922 4.517129 5.053825 5.717918 3.733876 2.270232 1.066245 9.644120 7.618873 10.729826 11.706652 10.597565 9.657205 11.231063 10.320943 9.118305 7.320985 6.022815 7.076080 10.005680 10.010150 11.408934 10.345316 11.709317 10.600769 6.760144 5.859319 5.221254 4.226631 4.220983 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:.5934,-.9416,-.2312;-.6592,-1.1441,1.6459;5.1986,-1.3007,-.708;-2.9702,-1.6278,-.463;-3.0464,-.2207,.0729;-1.7115,-.7464,-.4803;-3.0787,-2.774,.5235;-3.5564,-1.9585,-1.8229;-3.727,.8884,-.6307;-.5869,-.9657,.4421;-4.4407,1.8788,-.0708;1.8296,-1.1193,.5126;-5.0772,2.9473,-.9233;-4.6866,2.0411,1.4065;2.8504,-1.8627,-.3458;2.4639,.2235,.8206;3.7472,.2593,.404;4.0911,-.9968,-.2734;1.6868,1.2769,1.5222;4.757,1.3659,.5666;4.8991,2.1697,-.6483;5.0045,2.8243,-1.6533;-3.0561,-.1763,1.1557;-1.4182,-.3896,-1.4595;-2.5229,-3.6458,.1633;-4.1292,-3.0647,.6242;-2.7028,-2.5113,1.5117;-3.4108,-1.1605,-2.5518;-4.6314,-2.1443,-1.7308;-3.0914,-2.8666,-2.2187;-3.6264,.8907,-1.7129;1.6051,-1.6479,1.4396;2.5185,-1.9126,-1.3861;3.0592,-2.8774,-.0047;-4.709,3.9399,-.6373;-4.8773,2.7992,-1.987;-6.1635,2.9645,-.7748;-4.3065,3.0112,1.7479;-5.7638,2.0417,1.6106;-4.2283,1.2635,2.0173;1.3468,.9043,2.494;.7866,1.5209,.9482;2.2629,2.1898,1.6695;4.4805,2.015,1.4008;5.728,.9233,.8134;5.099,3.4051,-2.5424; 0.4430664 0.1244349 0.1092652 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= 1.65D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.59D-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= 646 642 643 646 646 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.383721134127 -964.383721134 1 9.601064971048e+02 -5.709270023289e+03 2.052411166931e+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. PT390.300S Fri Sep 6 14:32:44 2024 -19.17719 -19.12407 -19.12158 -10.31453 -10.27013 -10.24572 -10.21342 -10.20302 -10.19889 -10.19448 -10.18767 -10.18489 -10.18419 -10.18006 -10.17614 -10.17023 -10.16731 -10.16115 -10.15648 -10.15569 -10.15508 -10.15476 -1.11487 -1.05290 -1.03134 -0.88555 -0.87659 -0.80771 -0.80557 -0.76523 -0.74797 -0.73594 -0.71506 -0.69172 -0.68673 -0.68516 -0.67586 -0.63266 -0.58017 -0.57011 -0.55561 -0.54519 -0.53597 -0.52257 -0.50132 -0.49443 -0.48193 -0.47809 -0.47139 -0.46637 -0.45606 -0.45208 -0.44242 -0.43074 -0.42800 -0.42444 -0.42072 -0.41856 -0.40553 -0.40371 -0.39748 -0.39674 -0.38773 -0.38100 -0.37850 -0.37774 -0.37509 -0.36766 -0.36306 -0.36045 -0.35141 -0.32773 -0.31994 -0.31710 -0.29765 -0.29060 -0.28484 -0.28162 -0.27483 -0.26678 -0.22751 -0.06471 -0.01832 0.00173 0.00922 0.01536 0.01716 0.01938 0.02050 0.02349 0.02936 0.03388 0.03471 0.03959 0.04390 0.04432 0.04988 0.05071 0.05336 0.05763 0.05883 0.06123 0.06408 0.06663 0.07176 0.07453 0.07566 0.07817 0.08003 0.08501 0.08993 0.09091 0.09617 0.09816 0.10477 0.10571 0.10986 0.11078 0.11426 0.11871 0.12038 0.12445 0.12674 0.13158 0.13395 0.13685 0.14116 0.14282 0.14390 0.14562 0.14688 0.15316 0.15553 0.15754 0.16115 0.16802 0.16884 0.17216 0.17511 0.17895 0.18140 0.18255 0.18417 0.18595 0.19353 0.19509 0.19681 0.19799 0.20060 0.20203 0.20580 0.20761 0.21045 0.21580 0.21782 0.21946 0.22198 0.22522 0.22608 0.22906 0.23215 0.23558 0.23729 0.23820 0.24060 0.24587 0.24698 0.24937 0.25189 0.25609 0.25768 0.25904 0.26280 0.26614 0.26934 0.27599 0.27672 0.27711 0.28046 0.28266 0.28643 0.29032 0.29151 0.29469 0.29771 0.29964 0.30117 0.30697 0.31163 0.31191 0.31440 0.31895 0.32268 0.33073 0.33382 0.33636 0.33860 0.34679 0.34786 0.35513 0.35942 0.36498 0.36891 0.37362 0.37932 0.38309 0.38893 0.39217 0.39906 0.40166 0.40753 0.41910 0.42712 0.42959 0.43644 0.44230 0.44832 0.45397 0.45943 0.46393 0.46763 0.47984 0.48228 0.48924 0.49977 0.50495 0.51253 0.52079 0.52699 0.53192 0.53400 0.54716 0.55460 0.56307 0.56807 0.57152 0.57467 0.57793 0.58425 0.58702 0.59468 0.60185 0.60851 0.61170 0.61841 0.62198 0.62533 0.62892 0.63216 0.63665 0.64031 0.64542 0.65108 0.65944 0.66080 0.66308 0.66475 0.66914 0.67775 0.67896 0.68330 0.68461 0.68994 0.69611 0.69761 0.69797 0.70365 0.70924 0.71260 0.71791 0.72325 0.72682 0.72975 0.73128 0.73745 0.74076 0.74162 0.74645 0.75140 0.75423 0.76369 0.76659 0.77186 0.77344 0.78617 0.78712 0.78862 0.79197 0.80059 0.81605 0.82037 0.82720 0.84131 0.84564 0.85514 0.85627 0.87068 0.88049 0.88919 0.90029 0.91477 0.92121 0.93103 0.93538 0.95028 0.95530 0.98028 0.98449 0.99215 1.00721 1.01375 1.02022 1.03091 1.04057 1.04986 1.06200 1.06877 1.08893 1.09415 1.09906 1.10457 1.11397 1.13818 1.14500 1.14843 1.17116 1.18003 1.18264 1.18978 1.19691 1.20834 1.21559 1.22909 1.23761 1.25501 1.25655 1.27043 1.27293 1.28952 1.29668 1.31231 1.32267 1.32676 1.34875 1.35906 1.36415 1.37566 1.38144 1.38421 1.40899 1.41185 1.41899 1.42815 1.44030 1.45131 1.45810 1.46347 1.46599 1.47264 1.47609 1.48729 1.48842 1.49872 1.50370 1.51205 1.51561 1.52131 1.53264 1.53759 1.55760 1.55993 1.56415 1.56977 1.58722 1.58828 1.59252 1.59710 1.60324 1.60631 1.61077 1.61458 1.61901 1.62317 1.63402 1.64333 1.65158 1.65718 1.66264 1.66907 1.67202 1.67642 1.69161 1.69781 1.70161 1.70846 1.71423 1.72150 1.72397 1.72749 1.73439 1.73889 1.75096 1.75349 1.75759 1.76522 1.77516 1.78369 1.78566 1.79162 1.80917 1.82744 1.83472 1.84110 1.85361 1.86299 1.86962 1.87769 1.88638 1.89844 1.90315 1.91167 1.91382 1.92888 1.94259 1.94814 1.96418 1.97556 1.98947 1.99614 2.00922 2.01890 2.02485 2.03447 2.03906 2.04503 2.06130 2.06350 2.06659 2.09072 2.09491 2.10266 2.11396 2.12351 2.14365 2.14819 2.15373 2.16690 2.18156 2.19091 2.19231 2.21509 2.22178 2.24451 2.25300 2.25838 2.28880 2.31260 2.32273 2.32962 2.33469 2.34901 2.36840 2.38414 2.39349 2.41238 2.43032 2.44365 2.45326 2.46272 2.47682 2.48490 2.48631 2.49251 2.49880 2.51123 2.51909 2.52388 2.53456 2.54484 2.55114 2.55286 2.55829 2.56527 2.56743 2.57311 2.58623 2.59419 2.60377 2.61414 2.62215 2.63091 2.63733 2.63931 2.64988 2.65245 2.66124 2.66265 2.66902 2.68475 2.69343 2.70159 2.71748 2.72718 2.73068 2.73898 2.74733 2.75887 2.77596 2.78058 2.78268 2.79601 2.81941 2.83409 2.83880 2.85230 2.85760 2.86863 2.86903 2.87792 2.88265 2.88596 2.89525 2.90245 2.91566 2.92446 2.93582 2.94176 2.94908 2.97012 2.97929 2.99483 3.00706 3.01734 3.02141 3.05409 3.05697 3.07783 3.08596 3.09083 3.10987 3.11380 3.12776 3.14619 3.16169 3.16997 3.18835 3.21321 3.22518 3.23972 3.25372 3.26184 3.28141 3.31026 3.32633 3.34377 3.36105 3.37165 3.37449 3.45952 3.49884 3.52257 3.53565 3.58122 3.61437 3.65450 3.65881 3.67975 3.70284 3.76107 3.76926 3.80245 3.81321 3.82219 3.83203 3.83617 3.84257 3.84613 3.85462 3.85792 3.85915 3.90215 3.92688 4.04740 4.09734 4.14320 4.15437 4.16982 4.22143 4.26835 4.28116 4.31197 4.40371 4.41148 4.53316 4.57333 4.59682 5.06815 5.10009 5.13183 5.21279 5.29545 5.38755 5.65717 5.72459 5.90389 23.55012 23.64511 23.69867 23.80840 23.82643 23.85450 23.88156 23.89021 23.90691 23.94200 23.94743 23.97590 23.99229 23.99802 23.99863 24.02796 24.20391 24.24800 25.12507 49.92570 50.01161 50.02231 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 0.134667 -0.343612 -0.446176 0.363110 0.610462 -0.033119 -0.584273 -0.594285 -0.294793 -0.525837 0.190444 -0.442957 -0.644207 -0.791006 -0.735337 0.528932 0.763837 0.030324 -0.694244 -0.219484 0.559999 -1.132474 0.167526 0.188795 0.158969 0.161976 0.156652 0.153770 0.160557 0.163085 0.139999 0.239237 0.235573 0.224493 0.158438 0.151234 0.160623 0.164070 0.165228 0.153354 0.203288 0.201973 0.176507 0.196776 0.211466 0.206440 -0.00000 -6.1157 1.9597 1.0346 6.5048 -161.1964 -127.2408 -130.6715 6.9735 17.4468 2.0510 -21.4935 12.4621 9.0314 6.9735 17.4468 2.0510 -294.1018 -15.5368 -15.4802 -18.0426 67.2121 76.7157 14.2353 20.9063 -5.2303 -23.6335 -11876.3688 -2510.7559 -952.5338 220.0544 351.7942 -44.8073 -30.7665 -17.2935 -26.9467 -2158.5786 -1822.2650 -537.2143 -83.3487 -31.0348 68.7960 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction Prallethrin_RR CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3837211 RMSD=3.697e-09 Dipole=-2.4019516,0.7881194,0.3986596 Quadrupole=-15.6053482,9.4624567,6.1428915,5.9020058,12.9875565,1.3009703 PG=C01 [X(C19H24O3)] 0 0.4648462527 -0.9297308016 -0.1935877131 0 -0.7578747883 -1.024264394 1.7115962128 0 5.0631842668 -1.3057762279 -0.7204587589 0 -3.099712714 -1.6364273323 -0.3287135643 0 -3.1721283844 -0.2004774674 0.1246663349 0 -1.8442428302 -0.7547188828 -0.4175503575 0 -3.1892432785 -2.7228481681 0.7250136122 0 -3.7058433169 -2.0479751223 -1.6575144171 0 -3.8670687046 0.8637616332 -0.6322430829 0 -0.7048564084 -0.9168371427 0.4984527389 0 -4.5751465546 1.8837928886 -0.1203781425 0 1.7129636257 -1.0604952553 0.5399886191 0 -5.2281852521 2.8987936307 -1.0242083385 0 -4.7986699462 2.1321768552 1.3484452018 0 2.7227463746 -1.8508091775 -0.2891248125 0 2.3477063497 0.2995191259 0.7584642627 0 3.6242703072 0.3137154583 0.3204375845 0 3.9616426123 -0.9793067991 -0.2871792893 0 1.5781489161 1.3905662921 1.4090858788 0 4.632919075 1.4301850852 0.4019369867 0 4.7535601632 2.161465545 -0.8602398378 0 4.8413132717 2.7559951523 -1.903513918 0 -3.1651826418 -0.0924312559 1.2029353696 0 -1.5673482366 -0.4555146251 -1.4205143376 0 -2.6362806905 -3.6130710457 0.4080358112 0 -4.2371002384 -3.0095586117 0.8590571305 0 -2.7989276023 -2.4015960754 1.6900836431 0 -3.5741268119 -1.293857267 -2.434274548 0 -4.7787418578 -2.2304806002 -1.5378139193 0 -3.2441661872 -2.9766686509 -2.0065107776 0 -3.7832513588 0.80259122 -1.7141402004 0 1.5046026105 -1.5341477253 1.4998715216 0 2.3748634477 -1.9625638237 -1.3193198872 0 2.9400081594 -2.8431775031 0.107775808 0 -4.8588326166 3.907378466 -0.8028847243 0 -5.0443664475 2.688804925 -2.080369434 0 -6.3121528935 2.9222264783 -0.8599808782 0 -4.4163767339 3.121487894 1.6262203682 0 -5.8725570994 2.1422747124 1.5690392836 0 -4.3284062482 1.3928858703 1.9967039709 0 1.2544601489 1.075023705 2.4063027372 0 0.6684435589 1.5983501039 0.8358536159 0 2.1535394957 2.3119471203 1.4934144405 0 4.3672945971 2.1266494027 1.2007586952 0 5.6090517493 1.0051517752 0.6590833647 0 4.9201833337 3.2837356487 -2.8266320902 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:.4648,-.9297,-.1936;-.7579,-1.0243,1.7116;5.0632,-1.3058,-.7205;-3.0997,-1.6364,-.3287;-3.1721,-.2005,.1247;-1.8442,-.7547,-.4175;-3.1892,-2.7228,.725;-3.7058,-2.048,-1.6575;-3.8671,.8638,-.6322;-.7049,-.9168,.4985;-4.5751,1.8838,-.1204;1.713,-1.0605,.54;-5.2282,2.8988,-1.0242;-4.7987,2.1322,1.3484;2.7227,-1.8508,-.2891;2.3477,.2995,.7585;3.6243,.3137,.3204;3.9616,-.9793,-.2872;1.5781,1.3906,1.4091;4.6329,1.4302,.4019;4.7536,2.1615,-.8602;4.8413,2.756,-1.9035;-3.1652,-.0924,1.2029;-1.5673,-.4555,-1.4205;-2.6363,-3.6131,.408;-4.2371,-3.0096,.8591;-2.7989,-2.4016,1.6901;-3.5741,-1.2939,-2.4343;-4.7787,-2.2305,-1.5378;-3.2442,-2.9767,-2.0065;-3.7833,.8026,-1.7141;1.5046,-1.5341,1.4999;2.3749,-1.9626,-1.3193;2.94,-2.8432,.1078;-4.8588,3.9074,-.8029;-5.0444,2.6888,-2.0804;-6.3122,2.9222,-.86;-4.4164,3.1215,1.6262;-5.8726,2.1423,1.569;-4.3284,1.3929,1.9967;1.2545,1.075,2.4063;.6684,1.5983,.8359;2.1535,2.3119,1.4934;4.3673,2.1266,1.2008;5.6091,1.0052,.6591;4.9202,3.2837,-2.8266; 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 CONF32 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 1732.3964662913 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 -0.0451949499 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.265769 0.000000 4.643675 6.314972 0.000000 3.636449 3.165725 8.178978 0.000000 3.722993 3.004262 8.352023 1.507564 0.000000 2.326517 2.405435 6.935991 1.536719 1.537681 0.000000 4.172705 3.125713 8.497061 1.516136 2.592887 2.643485 0.000000 4.559408 4.592321 8.850129 1.517392 2.621882 2.583714 2.529579 0.000000 4.708983 4.327275 9.190435 2.632852 1.479344 2.599499 3.894273 3.091179 0.000000 1.359151 1.219044 5.908241 2.633885 2.596212 1.470900 3.079803 3.864400 3.801130 0.000000 5.772591 5.136584 10.170097 3.822598 2.524419 3.808923 4.884317 4.310136 1.343072 4.817222 0.000000 1.453627 2.734780 3.587878 4.924246 4.977574 3.696498 5.179699 5.930228 6.017778 2.422440 6.974614 0.000000 6.910726 6.546655 11.121284 5.057899 3.892655 5.016698 6.230563 5.214319 2.479442 6.110486 1.507845 8.142618 0.000000 6.281540 5.140333 10.646880 4.461132 3.095892 4.492388 5.152688 5.263434 2.529799 5.174774 1.506353 7.297132 2.530152 0.000000 2.440415 4.098876 2.441467 5.826539 6.135500 4.698436 6.061398 6.575571 7.135285 3.638824 8.199693 1.526986 9.290661 8.667036 0.000000 2.441848 3.507919 3.483964 5.882535 5.578555 4.479606 6.308220 6.927709 6.393424 3.296251 7.155989 1.516664 8.205381 7.401176 2.421159 0.000000 3.433998 4.788393 2.403475 7.031102 6.818633 5.620571 7.470500 7.951128 7.571678 4.504141 8.360018 2.364265 9.319693 8.678106 2.422701 1.349698 0.000000 3.498400 5.125521 1.227887 7.091986 7.187968 5.811690 7.429646 7.861947 8.050136 4.732582 9.005661 2.397364 10.001790 9.439262 1.514722 2.309449 1.467966 0.000000 3.031796 3.373415 4.893945 5.836525 5.171681 4.433014 6.333732 7.010576 5.839087 3.371272 6.359684 2.604075 7.383892 6.420084 3.834128 1.485231 2.555656 3.764924 0.000000 4.826664 6.066316 2.988375 8.350542 7.978390 6.884693 8.862183 9.266817 8.581384 5.831782 9.234016 3.840402 10.071349 9.504922 3.858918 2.574435 1.506824 2.594445 3.216759 0.000000 5.328507 6.865794 3.483844 8.739588 8.328587 7.227109 9.458207 9.482433 8.720737 6.412200 9.362119 4.646170 10.010284 9.804297 4.533070 3.446038 2.466470 3.289374 3.978362 1.463699 0.000000 5.971757 7.662264 4.236370 9.210498 8.778923 7.696094 10.070587 9.807779 9.001811 7.072421 9.623410 5.506621 10.108826 10.192824 5.321393 4.397554 3.520211 4.163993 4.846231 2.667640 1.203988 0.000000 3.978499 2.631004 8.536842 2.175812 1.083691 2.193053 2.673590 3.506942 2.185138 2.688707 2.764890 5.017266 4.261875 2.763754 6.323436 5.544648 6.858603 7.334755 4.974030 7.985634 8.487828 9.048068 0.000000 2.420753 3.284637 6.721383 2.221424 2.242308 1.082650 3.517760 2.676800 2.765967 2.153868 4.026110 3.869111 4.980981 4.980434 4.651000 4.543751 5.529515 5.668205 4.616146 6.732051 6.864137 7.184569 3.093120 0.000000 4.144786 3.453925 8.116580 2.159789 3.466010 3.078814 1.094870 2.803567 4.758051 3.317869 5.852686 5.044698 7.153578 6.210328 5.684256 6.345966 7.390658 7.138111 6.618150 8.847358 9.463802 10.090722 3.647809 3.802154 0.000000 5.248052 4.095513 9.586086 2.142414 3.092642 3.527009 1.094612 2.745908 4.166954 4.121440 5.001845 6.269283 6.279933 5.195412 7.148460 7.370196 8.551924 8.523800 7.313054 9.929629 10.513203 11.103648 3.126802 4.341332 1.769257 0.000000 4.045593 2.462398 8.296044 2.179793 2.726671 2.840026 1.089454 3.486253 4.146889 2.830129 4.979687 4.845455 6.431392 4.966969 5.891478 5.886576 7.106780 7.185944 5.798125 8.460154 9.185083 9.893835 2.388242 3.870380 1.771376 1.768775 0.000000 4.633203 5.019183 8.805705 2.185363 2.811630 2.711152 3.488732 1.090596 2.826385 4.120163 4.056306 6.070752 4.722554 5.248446 6.675513 6.913793 7.873351 7.841988 6.965881 9.100555 9.152443 9.354285 3.852266 2.399518 3.786428 3.772161 4.340317 0.000000 5.567235 5.308578 9.919005 2.152664 3.076680 3.470468 2.808793 1.094873 3.350454 4.740104 4.356354 6.915806 5.174480 5.231029 7.614178 7.903167 8.974221 8.917614 7.887094 10.283116 10.517275 10.841777 3.832302 3.671146 3.207495 2.577854 3.790550 1.769746 0.000000 4.607973 4.880353 8.570757 2.152235 3.500620 3.069469 2.743842 1.094265 4.126200 4.118961 5.380808 5.893175 6.278719 6.306545 6.310390 7.046100 7.963463 7.672629 7.348045 9.341812 9.574862 9.912064 4.315740 3.084044 2.569935 3.032899 3.767460 1.767402 1.769575 0.000000 4.833151 4.921989 9.148335 2.887117 2.181932 2.804659 4.327937 2.852179 1.086862 4.162754 2.082348 6.225799 2.637784 3.489742 7.169324 6.629894 7.697395 8.074327 6.232565 8.700781 8.686359 8.845042 3.113263 2.565009 5.031625 4.621667 4.777494 2.226527 3.197126 3.828694 0.000000 2.077069 2.328865 4.200658 4.955190 5.053878 3.936849 4.903632 6.114070 6.257055 2.503122 7.160368 1.090475 8.447034 7.293566 2.187386 2.150080 3.049369 3.088437 2.927047 4.447369 5.457418 6.412643 4.896286 4.373670 4.760351 5.962770 4.394203 6.428743 7.013760 6.076709 6.614501 0.000000 2.445850 4.458801 2.831444 5.573029 5.996596 4.480283 5.976338 6.090703 6.886357 3.725925 8.033341 2.169992 9.029188 8.680061 1.093075 3.071635 3.071037 2.133067 4.395729 4.424058 4.782946 5.356254 6.367989 4.221667 5.551531 7.039857 6.001448 6.089399 7.161954 5.751012 6.761978 2.981398 0.000000 3.143012 4.422106 2.749082 6.174544 6.659006 5.246588 6.161427 6.922134 7.786226 4.141069 8.881095 2.206899 10.048433 9.283348 1.090655 3.263550 3.237192 2.161884 4.633860 4.605877 5.410405 6.245877 6.785229 5.324741 5.637188 7.218240 5.969428 7.162148 7.915963 6.536975 7.862139 2.389954 1.769596 0.000000 7.218755 6.889236 11.208488 5.835505 4.536497 5.565194 7.005848 6.125848 3.205670 6.497850 2.154342 8.346951 1.096653 2.789835 9.534202 8.209060 9.281126 10.096852 7.256851 9.883392 9.769831 9.830051 4.784375 5.500016 7.934937 7.140912 7.089518 5.600425 6.182220 7.172584 3.409834 8.683674 9.330021 10.354768 0.000000 6.856032 6.822016 10.953019 5.055454 4.088448 4.986343 6.371628 4.940398 2.610342 6.203412 2.170202 8.159966 1.092411 3.482380 9.173042 8.271058 9.303235 9.888315 7.597331 10.069549 9.887678 9.887490 4.695391 4.734111 7.190597 6.462450 6.720900 4.260100 4.956238 5.945062 2.298334 8.575573 8.789733 9.956960 1.775193 0.000000 7.823642 7.282706 12.136464 5.602084 4.536581 5.803266 6.643165 5.668493 3.204306 6.930045 2.154657 9.067772 1.096588 2.791407 10.234117 9.191905 10.340707 11.004587 8.351737 11.118148 11.091833 11.203410 4.821536 5.851197 7.604605 6.515137 6.869401 5.267879 5.418597 6.747150 3.408487 9.302142 9.976794 10.944356 1.756680 1.775138 0.000000 6.599274 5.529845 10.722390 5.309720 3.852048 5.081127 6.039395 6.165316 3.240328 5.599581 2.146556 7.499180 2.780899 1.096377 8.908387 7.380334 8.616302 9.522018 6.243202 9.287041 9.549443 9.914506 3.474757 5.494952 7.071563 6.181457 5.755404 6.057415 6.227840 7.194326 4.115354 7.533187 8.980241 9.591627 2.591128 3.784230 3.132869 0.000000 7.259942 6.017248 11.692788 5.056552 3.855777 5.344757 5.619784 5.715198 3.240713 6.099955 2.145744 8.298000 2.777133 1.096356 9.657988 8.463186 9.751531 10.483382 7.490238 10.594066 10.900281 11.279286 3.529564 5.849852 6.704134 5.451622 5.487131 5.754677 5.474482 6.774701 4.115728 8.242776 9.654650 10.229923 3.125580 3.781902 2.588766 1.755730 0.000000 5.759097 4.321180 10.142373 4.011732 2.716673 4.075770 4.455800 5.057709 2.721060 4.550790 2.187214 6.681261 3.493318 1.089926 8.091064 6.877439 8.198752 8.920108 5.935713 9.102199 9.551699 10.057511 2.046784 4.766278 5.517858 4.547977 4.102611 5.236516 5.081772 6.024476 3.796842 6.545102 8.196882 8.622188 3.800227 4.337572 3.799313 1.770046 1.768865 0.000000 3.376679 2.989836 5.472771 5.813011 5.140764 4.574283 6.082521 7.132485 5.958813 3.383241 6.404884 2.872942 7.557727 6.235144 4.240483 2.124139 3.247526 4.336353 1.094889 3.944313 4.908600 5.853691 4.726974 4.994965 6.411643 7.016767 5.387932 7.235885 7.929813 7.491780 6.513893 2.773439 4.935839 4.845266 7.462806 7.899983 8.445969 6.079057 7.254958 5.606889 0.000000 2.737224 3.111176 5.492705 5.100883 4.300181 3.663543 5.793685 6.216668 4.823463 2.885474 5.337705 2.871936 6.318324 5.516978 4.169225 2.124353 3.263871 4.330205 1.095141 3.991695 4.458925 5.124170 4.205970 3.782634 6.185721 6.730358 5.362084 6.087529 7.068668 6.657203 5.191656 3.309475 4.498527 5.041554 6.210303 6.506124 7.304603 5.366566 6.604400 5.134033 1.756017 0.000000 4.025685 4.433311 5.143461 6.819565 6.045534 5.388737 7.381391 7.954222 6.547013 4.425542 6.932738 3.532208 7.821296 6.956044 4.563988 2.151213 2.744422 4.155972 1.089554 2.848886 3.510333 4.354357 5.844161 5.476754 7.695860 8.340330 6.839817 7.825262 8.824881 8.327915 6.914626 3.900462 5.121709 5.395724 7.549288 8.045110 8.807886 6.620936 8.028246 6.566094 1.780923 1.774012 0.000000 5.149249 6.037928 3.994607 8.500366 7.963441 7.035937 8.991397 9.527475 8.529919 5.956741 9.042767 4.199998 9.880279 9.167156 4.554610 2.759124 2.147971 3.467777 2.892154 1.092582 2.097171 3.202699 7.852550 6.982738 9.089712 10.026615 8.491124 9.379739 10.494491 9.709004 8.756778 4.656813 5.200216 5.284973 9.607654 9.983045 10.905512 8.850062 10.246484 8.762828 3.499856 3.754165 2.240691 0.000000 5.561804 6.764914 2.746178 9.154030 8.879655 7.733556 9.555748 10.072511 9.564746 6.601915 10.251705 4.411415 11.129468 10.491238 4.169697 3.338288 2.128878 2.747261 4.118158 1.095268 2.092193 3.197152 8.859326 7.613080 9.453915 10.635065 9.130335 9.959170 11.099637 10.066765 9.689612 4.899129 4.814706 4.715652 10.960697 11.128100 12.169546 10.291912 11.573608 10.034572 4.692561 4.979231 3.787398 1.758730 0.000000 6.673549 8.449540 5.051736 9.734800 9.291685 8.238340 10.698413 10.207953 9.374829 7.768016 9.972208 6.363390 10.314373 10.640182 6.134429 5.326922 4.517129 5.053825 5.717918 3.733876 2.270232 1.066245 9.644120 7.618873 10.729826 11.706652 10.597565 9.657205 11.231063 10.320943 9.118305 7.320985 6.022815 7.076080 10.005680 10.010150 11.408934 10.345316 11.709317 10.600769 6.760144 5.859319 5.221254 4.226631 4.220983 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:.5934,-.9416,-.2312;-.6592,-1.1441,1.6459;5.1986,-1.3007,-.708;-2.9702,-1.6278,-.463;-3.0464,-.2207,.0729;-1.7115,-.7464,-.4803;-3.0787,-2.774,.5235;-3.5564,-1.9585,-1.8229;-3.727,.8884,-.6307;-.5869,-.9657,.4421;-4.4407,1.8788,-.0708;1.8296,-1.1193,.5126;-5.0772,2.9473,-.9233;-4.6866,2.0411,1.4065;2.8504,-1.8627,-.3458;2.4639,.2235,.8206;3.7472,.2593,.404;4.0911,-.9968,-.2734;1.6868,1.2769,1.5222;4.757,1.3659,.5666;4.8991,2.1697,-.6483;5.0045,2.8243,-1.6533;-3.0561,-.1763,1.1557;-1.4182,-.3896,-1.4595;-2.5229,-3.6458,.1633;-4.1292,-3.0647,.6242;-2.7028,-2.5113,1.5117;-3.4108,-1.1605,-2.5518;-4.6314,-2.1443,-1.7308;-3.0914,-2.8666,-2.2187;-3.6264,.8907,-1.7129;1.6051,-1.6479,1.4396;2.5185,-1.9126,-1.3861;3.0592,-2.8774,-.0047;-4.709,3.9399,-.6373;-4.8773,2.7992,-1.987;-6.1635,2.9645,-.7748;-4.3065,3.0112,1.7479;-5.7638,2.0417,1.6106;-4.2283,1.2635,2.0173;1.3468,.9043,2.494;.7866,1.5209,.9482;2.2629,2.1898,1.6695;4.4805,2.015,1.4008;5.728,.9233,.8134;5.099,3.4051,-2.5424; 0.4430664 0.1244349 0.1092652 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= 1.65D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.59D-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= 646 642 643 646 646 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.383721134125 -964.383721134 1 9.601064971048e+02 -5.709270023289e+03 2.052411166931e+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 4.0196 308.45 0.0164 0.000 80 82 -0.11359 81 82 0.69450 -964.236002884 2 Singlet-A 4.0867 303.38 0.0038 0.000 76 82 0.10655 77 82 -0.10516 79 82 -0.20251 80 82 0.63371 81 82 0.12761 3 Singlet-A 5.0039 247.78 0.2002 0.000 81 83 0.69310 4 Singlet-A 5.1600 240.28 0.0339 0.000 76 82 0.25377 77 82 0.39192 78 82 0.42855 79 82 -0.26947 80 82 -0.12637 5 Singlet-A 5.2391 236.65 0.1006 0.000 76 82 0.41603 77 82 -0.41464 78 82 -0.12438 79 82 -0.28470 80 82 -0.21940 6 Singlet-A 5.3095 233.52 0.0406 0.000 75 82 -0.17752 76 82 0.14202 77 82 -0.28369 78 82 0.42269 79 82 0.41024 7 Singlet-A 5.4856 226.02 0.2998 0.000 76 82 0.46849 77 82 0.27342 78 82 -0.29207 79 82 0.30124 80 82 0.10296 8 Singlet-A 5.5817 222.12 0.0127 0.000 81 84 0.54982 81 85 -0.40192 81 87 0.13765 9 Singlet-A 5.6397 219.84 0.0479 0.000 75 82 0.61454 75 83 0.21509 78 82 0.11889 79 82 0.15710 79 83 -0.10749 10 Singlet-A 5.8808 210.83 0.0278 0.000 74 82 -0.37034 75 82 -0.20914 75 83 0.39087 78 83 -0.19040 79 83 -0.29877 PT17344.500S Fri Sep 6 15:09:23 2024 -19.17719 -19.12407 -19.12158 -10.31453 -10.27013 -10.24572 -10.21342 -10.20302 -10.19889 -10.19448 -10.18767 -10.18489 -10.18419 -10.18006 -10.17614 -10.17023 -10.16731 -10.16115 -10.15648 -10.15569 -10.15508 -10.15476 -1.11487 -1.05290 -1.03134 -0.88555 -0.87659 -0.80771 -0.80557 -0.76523 -0.74797 -0.73594 -0.71506 -0.69172 -0.68673 -0.68516 -0.67586 -0.63266 -0.58017 -0.57011 -0.55561 -0.54519 -0.53597 -0.52257 -0.50132 -0.49443 -0.48193 -0.47809 -0.47139 -0.46637 -0.45606 -0.45208 -0.44242 -0.43074 -0.42800 -0.42444 -0.42072 -0.41856 -0.40553 -0.40371 -0.39748 -0.39674 -0.38773 -0.38100 -0.37850 -0.37774 -0.37509 -0.36766 -0.36306 -0.36045 -0.35141 -0.32773 -0.31994 -0.31710 -0.29765 -0.29060 -0.28484 -0.28162 -0.27483 -0.26678 -0.22751 -0.06471 -0.01832 0.00173 0.00922 0.01536 0.01716 0.01938 0.02050 0.02349 0.02936 0.03388 0.03471 0.03959 0.04390 0.04432 0.04988 0.05071 0.05336 0.05763 0.05883 0.06123 0.06408 0.06663 0.07176 0.07453 0.07566 0.07817 0.08003 0.08501 0.08993 0.09091 0.09617 0.09816 0.10477 0.10571 0.10986 0.11078 0.11426 0.11871 0.12038 0.12445 0.12674 0.13158 0.13395 0.13685 0.14116 0.14282 0.14390 0.14562 0.14688 0.15316 0.15553 0.15754 0.16115 0.16802 0.16884 0.17216 0.17511 0.17895 0.18140 0.18255 0.18417 0.18595 0.19353 0.19509 0.19681 0.19799 0.20060 0.20203 0.20580 0.20761 0.21045 0.21580 0.21782 0.21946 0.22198 0.22522 0.22608 0.22906 0.23215 0.23558 0.23729 0.23820 0.24060 0.24587 0.24698 0.24937 0.25189 0.25609 0.25768 0.25904 0.26280 0.26614 0.26934 0.27599 0.27672 0.27711 0.28046 0.28266 0.28643 0.29032 0.29151 0.29469 0.29771 0.29964 0.30117 0.30697 0.31163 0.31191 0.31440 0.31895 0.32268 0.33073 0.33382 0.33636 0.33860 0.34679 0.34786 0.35513 0.35942 0.36498 0.36891 0.37362 0.37932 0.38309 0.38893 0.39217 0.39906 0.40166 0.40753 0.41910 0.42712 0.42959 0.43644 0.44230 0.44832 0.45397 0.45943 0.46393 0.46763 0.47984 0.48228 0.48924 0.49977 0.50495 0.51253 0.52079 0.52699 0.53192 0.53400 0.54716 0.55460 0.56307 0.56807 0.57152 0.57467 0.57793 0.58425 0.58702 0.59468 0.60185 0.60851 0.61170 0.61841 0.62198 0.62533 0.62892 0.63216 0.63665 0.64031 0.64542 0.65108 0.65944 0.66080 0.66308 0.66475 0.66914 0.67775 0.67896 0.68330 0.68461 0.68994 0.69611 0.69761 0.69797 0.70365 0.70924 0.71260 0.71791 0.72325 0.72682 0.72975 0.73128 0.73745 0.74076 0.74162 0.74645 0.75140 0.75423 0.76369 0.76659 0.77186 0.77344 0.78617 0.78712 0.78862 0.79197 0.80059 0.81605 0.82037 0.82720 0.84131 0.84564 0.85514 0.85627 0.87068 0.88049 0.88919 0.90029 0.91477 0.92121 0.93103 0.93538 0.95028 0.95530 0.98028 0.98449 0.99215 1.00721 1.01375 1.02022 1.03091 1.04057 1.04986 1.06200 1.06877 1.08893 1.09415 1.09906 1.10457 1.11397 1.13818 1.14500 1.14843 1.17116 1.18003 1.18264 1.18978 1.19691 1.20834 1.21559 1.22909 1.23761 1.25501 1.25655 1.27043 1.27293 1.28952 1.29668 1.31231 1.32267 1.32676 1.34875 1.35906 1.36415 1.37566 1.38144 1.38421 1.40899 1.41185 1.41899 1.42815 1.44030 1.45131 1.45810 1.46347 1.46599 1.47264 1.47609 1.48729 1.48842 1.49872 1.50370 1.51205 1.51561 1.52131 1.53264 1.53759 1.55760 1.55993 1.56415 1.56977 1.58722 1.58828 1.59252 1.59710 1.60324 1.60631 1.61077 1.61458 1.61901 1.62317 1.63402 1.64333 1.65158 1.65718 1.66264 1.66907 1.67202 1.67642 1.69161 1.69781 1.70161 1.70846 1.71423 1.72150 1.72397 1.72749 1.73439 1.73889 1.75096 1.75349 1.75759 1.76522 1.77516 1.78369 1.78566 1.79162 1.80917 1.82744 1.83472 1.84110 1.85361 1.86299 1.86962 1.87769 1.88638 1.89844 1.90315 1.91167 1.91382 1.92888 1.94259 1.94814 1.96418 1.97556 1.98947 1.99614 2.00922 2.01890 2.02485 2.03447 2.03906 2.04503 2.06130 2.06350 2.06659 2.09072 2.09491 2.10266 2.11396 2.12351 2.14365 2.14819 2.15373 2.16690 2.18156 2.19091 2.19231 2.21509 2.22178 2.24451 2.25300 2.25838 2.28880 2.31260 2.32273 2.32962 2.33469 2.34901 2.36840 2.38414 2.39349 2.41238 2.43032 2.44365 2.45326 2.46272 2.47682 2.48490 2.48631 2.49251 2.49880 2.51123 2.51909 2.52388 2.53456 2.54484 2.55114 2.55286 2.55829 2.56527 2.56743 2.57311 2.58623 2.59419 2.60377 2.61414 2.62215 2.63091 2.63733 2.63931 2.64988 2.65245 2.66124 2.66265 2.66902 2.68475 2.69343 2.70159 2.71748 2.72718 2.73068 2.73898 2.74733 2.75887 2.77596 2.78058 2.78268 2.79601 2.81941 2.83409 2.83880 2.85230 2.85760 2.86863 2.86903 2.87792 2.88265 2.88596 2.89525 2.90245 2.91566 2.92446 2.93582 2.94176 2.94908 2.97012 2.97929 2.99483 3.00706 3.01734 3.02141 3.05409 3.05697 3.07783 3.08596 3.09083 3.10987 3.11380 3.12776 3.14619 3.16169 3.16997 3.18835 3.21321 3.22518 3.23972 3.25372 3.26184 3.28141 3.31026 3.32633 3.34377 3.36105 3.37165 3.37449 3.45952 3.49884 3.52257 3.53565 3.58122 3.61437 3.65450 3.65881 3.67975 3.70284 3.76107 3.76926 3.80245 3.81321 3.82219 3.83203 3.83617 3.84257 3.84613 3.85462 3.85792 3.85915 3.90215 3.92688 4.04740 4.09734 4.14320 4.15437 4.16982 4.22143 4.26835 4.28116 4.31197 4.40371 4.41148 4.53316 4.57333 4.59682 5.06815 5.10009 5.13183 5.21279 5.29545 5.38755 5.65717 5.72459 5.90389 23.55012 23.64511 23.69867 23.80840 23.82643 23.85450 23.88156 23.89021 23.90691 23.94200 23.94743 23.97590 23.99229 23.99802 23.99863 24.02796 24.20391 24.24800 25.12507 49.92570 50.01161 50.02231 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 0.134667 -0.343612 -0.446176 0.363110 0.610462 -0.033119 -0.584273 -0.594285 -0.294793 -0.525837 0.190444 -0.442957 -0.644207 -0.791006 -0.735337 0.528932 0.763837 0.030324 -0.694244 -0.219484 0.559999 -1.132474 0.167526 0.188795 0.158969 0.161976 0.156652 0.153770 0.160557 0.163085 0.139999 0.239237 0.235573 0.224493 0.158438 0.151234 0.160623 0.164070 0.165228 0.153354 0.203288 0.201973 0.176507 0.196776 0.211466 0.206440 -0.00000 -6.1157 1.9597 1.0346 6.5048 -161.1964 -127.2408 -130.6715 6.9735 17.4468 2.0510 -21.4935 12.4621 9.0314 6.9735 17.4468 2.0510 -294.1018 -15.5368 -15.4802 -18.0426 67.2121 76.7157 14.2353 20.9063 -5.2303 -23.6335 -11876.3688 -2510.7559 -952.5338 220.0544 351.7942 -44.8073 -30.7665 -17.2935 -26.9467 -2158.5786 -1822.2650 -537.2143 -83.3487 -31.0348 68.7960 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-06T00:00:00.000 0 Electronic spectrum Prallethrin_RR CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3837211 RMSD=3.521e-09 PG=C01 [X(C19H24O3)] 0 0.4648462527 -0.9297308016 -0.1935877131 0 -0.7578747883 -1.024264394 1.7115962128 0 5.0631842668 -1.3057762279 -0.7204587589 0 -3.099712714 -1.6364273323 -0.3287135643 0 -3.1721283844 -0.2004774674 0.1246663349 0 -1.8442428302 -0.7547188828 -0.4175503575 0 -3.1892432785 -2.7228481681 0.7250136122 0 -3.7058433169 -2.0479751223 -1.6575144171 0 -3.8670687046 0.8637616332 -0.6322430829 0 -0.7048564084 -0.9168371427 0.4984527389 0 -4.5751465546 1.8837928886 -0.1203781425 0 1.7129636257 -1.0604952553 0.5399886191 0 -5.2281852521 2.8987936307 -1.0242083385 0 -4.7986699462 2.1321768552 1.3484452018 0 2.7227463746 -1.8508091775 -0.2891248125 0 2.3477063497 0.2995191259 0.7584642627 0 3.6242703072 0.3137154583 0.3204375845 0 3.9616426123 -0.9793067991 -0.2871792893 0 1.5781489161 1.3905662921 1.4090858788 0 4.632919075 1.4301850852 0.4019369867 0 4.7535601632 2.161465545 -0.8602398378 0 4.8413132717 2.7559951523 -1.903513918 0 -3.1651826418 -0.0924312559 1.2029353696 0 -1.5673482366 -0.4555146251 -1.4205143376 0 -2.6362806905 -3.6130710457 0.4080358112 0 -4.2371002384 -3.0095586117 0.8590571305 0 -2.7989276023 -2.4015960754 1.6900836431 0 -3.5741268119 -1.293857267 -2.434274548 0 -4.7787418578 -2.2304806002 -1.5378139193 0 -3.2441661872 -2.9766686509 -2.0065107776 0 -3.7832513588 0.80259122 -1.7141402004 0 1.5046026105 -1.5341477253 1.4998715216 0 2.3748634477 -1.9625638237 -1.3193198872 0 2.9400081594 -2.8431775031 0.107775808 0 -4.8588326166 3.907378466 -0.8028847243 0 -5.0443664475 2.688804925 -2.080369434 0 -6.3121528935 2.9222264783 -0.8599808782 0 -4.4163767339 3.121487894 1.6262203682 0 -5.8725570994 2.1422747124 1.5690392836 0 -4.3284062482 1.3928858703 1.9967039709 0 1.2544601489 1.075023705 2.4063027372 0 0.6684435589 1.5983501039 0.8358536159 0 2.1535394957 2.3119471203 1.4934144405 0 4.3672945971 2.1266494027 1.2007586952 0 5.6090517493 1.0051517752 0.6590833647 0 4.9201833337 3.2837356487 -2.8266320902 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:.4648,-.9297,-.1936;-.7579,-1.0243,1.7116;5.0632,-1.3058,-.7205;-3.0997,-1.6364,-.3287;-3.1721,-.2005,.1247;-1.8442,-.7547,-.4175;-3.1892,-2.7228,.725;-3.7058,-2.048,-1.6575;-3.8671,.8638,-.6322;-.7049,-.9168,.4985;-4.5751,1.8838,-.1204;1.713,-1.0605,.54;-5.2282,2.8988,-1.0242;-4.7987,2.1322,1.3484;2.7227,-1.8508,-.2891;2.3477,.2995,.7585;3.6243,.3137,.3204;3.9616,-.9793,-.2872;1.5781,1.3906,1.4091;4.6329,1.4302,.4019;4.7536,2.1615,-.8602;4.8413,2.756,-1.9035;-3.1652,-.0924,1.2029;-1.5673,-.4555,-1.4205;-2.6363,-3.6131,.408;-4.2371,-3.0096,.8591;-2.7989,-2.4016,1.6901;-3.5741,-1.2939,-2.4343;-4.7787,-2.2305,-1.5378;-3.2442,-2.9767,-2.0065;-3.7833,.8026,-1.7141;1.5046,-1.5341,1.4999;2.3749,-1.9626,-1.3193;2.94,-2.8432,.1078;-4.8588,3.9074,-.8029;-5.0444,2.6888,-2.0804;-6.3122,2.9222,-.86;-4.4164,3.1215,1.6262;-5.8726,2.1423,1.569;-4.3284,1.3929,1.9967;1.2545,1.075,2.4063;.6684,1.5983,.8359;2.1535,2.3119,1.4934;4.3673,2.1266,1.2008;5.6091,1.0052,.6591;4.9202,3.2837,-2.8266; 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 CONF32 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 1732.3964662913 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 -0.0451949499 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.265769 0.000000 4.643675 6.314972 0.000000 3.636449 3.165725 8.178978 0.000000 3.722993 3.004262 8.352023 1.507564 0.000000 2.326517 2.405435 6.935991 1.536719 1.537681 0.000000 4.172705 3.125713 8.497061 1.516136 2.592887 2.643485 0.000000 4.559408 4.592321 8.850129 1.517392 2.621882 2.583714 2.529579 0.000000 4.708983 4.327275 9.190435 2.632852 1.479344 2.599499 3.894273 3.091179 0.000000 1.359151 1.219044 5.908241 2.633885 2.596212 1.470900 3.079803 3.864400 3.801130 0.000000 5.772591 5.136584 10.170097 3.822598 2.524419 3.808923 4.884317 4.310136 1.343072 4.817222 0.000000 1.453627 2.734780 3.587878 4.924246 4.977574 3.696498 5.179699 5.930228 6.017778 2.422440 6.974614 0.000000 6.910726 6.546655 11.121284 5.057899 3.892655 5.016698 6.230563 5.214319 2.479442 6.110486 1.507845 8.142618 0.000000 6.281540 5.140333 10.646880 4.461132 3.095892 4.492388 5.152688 5.263434 2.529799 5.174774 1.506353 7.297132 2.530152 0.000000 2.440415 4.098876 2.441467 5.826539 6.135500 4.698436 6.061398 6.575571 7.135285 3.638824 8.199693 1.526986 9.290661 8.667036 0.000000 2.441848 3.507919 3.483964 5.882535 5.578555 4.479606 6.308220 6.927709 6.393424 3.296251 7.155989 1.516664 8.205381 7.401176 2.421159 0.000000 3.433998 4.788393 2.403475 7.031102 6.818633 5.620571 7.470500 7.951128 7.571678 4.504141 8.360018 2.364265 9.319693 8.678106 2.422701 1.349698 0.000000 3.498400 5.125521 1.227887 7.091986 7.187968 5.811690 7.429646 7.861947 8.050136 4.732582 9.005661 2.397364 10.001790 9.439262 1.514722 2.309449 1.467966 0.000000 3.031796 3.373415 4.893945 5.836525 5.171681 4.433014 6.333732 7.010576 5.839087 3.371272 6.359684 2.604075 7.383892 6.420084 3.834128 1.485231 2.555656 3.764924 0.000000 4.826664 6.066316 2.988375 8.350542 7.978390 6.884693 8.862183 9.266817 8.581384 5.831782 9.234016 3.840402 10.071349 9.504922 3.858918 2.574435 1.506824 2.594445 3.216759 0.000000 5.328507 6.865794 3.483844 8.739588 8.328587 7.227109 9.458207 9.482433 8.720737 6.412200 9.362119 4.646170 10.010284 9.804297 4.533070 3.446038 2.466470 3.289374 3.978362 1.463699 0.000000 5.971757 7.662264 4.236370 9.210498 8.778923 7.696094 10.070587 9.807779 9.001811 7.072421 9.623410 5.506621 10.108826 10.192824 5.321393 4.397554 3.520211 4.163993 4.846231 2.667640 1.203988 0.000000 3.978499 2.631004 8.536842 2.175812 1.083691 2.193053 2.673590 3.506942 2.185138 2.688707 2.764890 5.017266 4.261875 2.763754 6.323436 5.544648 6.858603 7.334755 4.974030 7.985634 8.487828 9.048068 0.000000 2.420753 3.284637 6.721383 2.221424 2.242308 1.082650 3.517760 2.676800 2.765967 2.153868 4.026110 3.869111 4.980981 4.980434 4.651000 4.543751 5.529515 5.668205 4.616146 6.732051 6.864137 7.184569 3.093120 0.000000 4.144786 3.453925 8.116580 2.159789 3.466010 3.078814 1.094870 2.803567 4.758051 3.317869 5.852686 5.044698 7.153578 6.210328 5.684256 6.345966 7.390658 7.138111 6.618150 8.847358 9.463802 10.090722 3.647809 3.802154 0.000000 5.248052 4.095513 9.586086 2.142414 3.092642 3.527009 1.094612 2.745908 4.166954 4.121440 5.001845 6.269283 6.279933 5.195412 7.148460 7.370196 8.551924 8.523800 7.313054 9.929629 10.513203 11.103648 3.126802 4.341332 1.769257 0.000000 4.045593 2.462398 8.296044 2.179793 2.726671 2.840026 1.089454 3.486253 4.146889 2.830129 4.979687 4.845455 6.431392 4.966969 5.891478 5.886576 7.106780 7.185944 5.798125 8.460154 9.185083 9.893835 2.388242 3.870380 1.771376 1.768775 0.000000 4.633203 5.019183 8.805705 2.185363 2.811630 2.711152 3.488732 1.090596 2.826385 4.120163 4.056306 6.070752 4.722554 5.248446 6.675513 6.913793 7.873351 7.841988 6.965881 9.100555 9.152443 9.354285 3.852266 2.399518 3.786428 3.772161 4.340317 0.000000 5.567235 5.308578 9.919005 2.152664 3.076680 3.470468 2.808793 1.094873 3.350454 4.740104 4.356354 6.915806 5.174480 5.231029 7.614178 7.903167 8.974221 8.917614 7.887094 10.283116 10.517275 10.841777 3.832302 3.671146 3.207495 2.577854 3.790550 1.769746 0.000000 4.607973 4.880353 8.570757 2.152235 3.500620 3.069469 2.743842 1.094265 4.126200 4.118961 5.380808 5.893175 6.278719 6.306545 6.310390 7.046100 7.963463 7.672629 7.348045 9.341812 9.574862 9.912064 4.315740 3.084044 2.569935 3.032899 3.767460 1.767402 1.769575 0.000000 4.833151 4.921989 9.148335 2.887117 2.181932 2.804659 4.327937 2.852179 1.086862 4.162754 2.082348 6.225799 2.637784 3.489742 7.169324 6.629894 7.697395 8.074327 6.232565 8.700781 8.686359 8.845042 3.113263 2.565009 5.031625 4.621667 4.777494 2.226527 3.197126 3.828694 0.000000 2.077069 2.328865 4.200658 4.955190 5.053878 3.936849 4.903632 6.114070 6.257055 2.503122 7.160368 1.090475 8.447034 7.293566 2.187386 2.150080 3.049369 3.088437 2.927047 4.447369 5.457418 6.412643 4.896286 4.373670 4.760351 5.962770 4.394203 6.428743 7.013760 6.076709 6.614501 0.000000 2.445850 4.458801 2.831444 5.573029 5.996596 4.480283 5.976338 6.090703 6.886357 3.725925 8.033341 2.169992 9.029188 8.680061 1.093075 3.071635 3.071037 2.133067 4.395729 4.424058 4.782946 5.356254 6.367989 4.221667 5.551531 7.039857 6.001448 6.089399 7.161954 5.751012 6.761978 2.981398 0.000000 3.143012 4.422106 2.749082 6.174544 6.659006 5.246588 6.161427 6.922134 7.786226 4.141069 8.881095 2.206899 10.048433 9.283348 1.090655 3.263550 3.237192 2.161884 4.633860 4.605877 5.410405 6.245877 6.785229 5.324741 5.637188 7.218240 5.969428 7.162148 7.915963 6.536975 7.862139 2.389954 1.769596 0.000000 7.218755 6.889236 11.208488 5.835505 4.536497 5.565194 7.005848 6.125848 3.205670 6.497850 2.154342 8.346951 1.096653 2.789835 9.534202 8.209060 9.281126 10.096852 7.256851 9.883392 9.769831 9.830051 4.784375 5.500016 7.934937 7.140912 7.089518 5.600425 6.182220 7.172584 3.409834 8.683674 9.330021 10.354768 0.000000 6.856032 6.822016 10.953019 5.055454 4.088448 4.986343 6.371628 4.940398 2.610342 6.203412 2.170202 8.159966 1.092411 3.482380 9.173042 8.271058 9.303235 9.888315 7.597331 10.069549 9.887678 9.887490 4.695391 4.734111 7.190597 6.462450 6.720900 4.260100 4.956238 5.945062 2.298334 8.575573 8.789733 9.956960 1.775193 0.000000 7.823642 7.282706 12.136464 5.602084 4.536581 5.803266 6.643165 5.668493 3.204306 6.930045 2.154657 9.067772 1.096588 2.791407 10.234117 9.191905 10.340707 11.004587 8.351737 11.118148 11.091833 11.203410 4.821536 5.851197 7.604605 6.515137 6.869401 5.267879 5.418597 6.747150 3.408487 9.302142 9.976794 10.944356 1.756680 1.775138 0.000000 6.599274 5.529845 10.722390 5.309720 3.852048 5.081127 6.039395 6.165316 3.240328 5.599581 2.146556 7.499180 2.780899 1.096377 8.908387 7.380334 8.616302 9.522018 6.243202 9.287041 9.549443 9.914506 3.474757 5.494952 7.071563 6.181457 5.755404 6.057415 6.227840 7.194326 4.115354 7.533187 8.980241 9.591627 2.591128 3.784230 3.132869 0.000000 7.259942 6.017248 11.692788 5.056552 3.855777 5.344757 5.619784 5.715198 3.240713 6.099955 2.145744 8.298000 2.777133 1.096356 9.657988 8.463186 9.751531 10.483382 7.490238 10.594066 10.900281 11.279286 3.529564 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10.246484 8.762828 3.499856 3.754165 2.240691 0.000000 5.561804 6.764914 2.746178 9.154030 8.879655 7.733556 9.555748 10.072511 9.564746 6.601915 10.251705 4.411415 11.129468 10.491238 4.169697 3.338288 2.128878 2.747261 4.118158 1.095268 2.092193 3.197152 8.859326 7.613080 9.453915 10.635065 9.130335 9.959170 11.099637 10.066765 9.689612 4.899129 4.814706 4.715652 10.960697 11.128100 12.169546 10.291912 11.573608 10.034572 4.692561 4.979231 3.787398 1.758730 0.000000 6.673549 8.449540 5.051736 9.734800 9.291685 8.238340 10.698413 10.207953 9.374829 7.768016 9.972208 6.363390 10.314373 10.640182 6.134429 5.326922 4.517129 5.053825 5.717918 3.733876 2.270232 1.066245 9.644120 7.618873 10.729826 11.706652 10.597565 9.657205 11.231063 10.320943 9.118305 7.320985 6.022815 7.076080 10.005680 10.010150 11.408934 10.345316 11.709317 10.600769 6.760144 5.859319 5.221254 4.226631 4.220983 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 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5934,-.9416,-.2312;-.6592,-1.1441,1.6459;5.1986,-1.3007,-.708;-2.9702,-1.6278,-.463;-3.0464,-.2207,.0729;-1.7115,-.7464,-.4803;-3.0787,-2.774,.5235;-3.5564,-1.9585,-1.8229;-3.727,.8884,-.6307;-.5869,-.9657,.4421;-4.4407,1.8788,-.0708;1.8296,-1.1193,.5126;-5.0772,2.9473,-.9233;-4.6866,2.0411,1.4065;2.8504,-1.8627,-.3458;2.4639,.2235,.8206;3.7472,.2593,.404;4.0911,-.9968,-.2734;1.6868,1.2769,1.5222;4.757,1.3659,.5666;4.8991,2.1697,-.6483;5.0045,2.8243,-1.6533;-3.0561,-.1763,1.1557;-1.4182,-.3896,-1.4595;-2.5229,-3.6458,.1633;-4.1292,-3.0647,.6242;-2.7028,-2.5113,1.5117;-3.4108,-1.1605,-2.5518;-4.6314,-2.1443,-1.7308;-3.0914,-2.8666,-2.2187;-3.6264,.8907,-1.7129;1.6051,-1.6479,1.4396;2.5185,-1.9126,-1.3861;3.0592,-2.8774,-.0047;-4.709,3.9399,-.6373;-4.8773,2.7992,-1.987;-6.1635,2.9645,-.7748;-4.3065,3.0112,1.7479;-5.7638,2.0417,1.6106;-4.2283,1.2635,2.0173;1.3468,.9043,2.494;.7866,1.5209,.9482;2.2629,2.1898,1.6695;4.4805,2.015,1.4008;5.728,.9233,.8134;5.099,3.4051,-2.5424; 0.4430664 0.1244349 0.1092652 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1074 RedAO= T EigKep= 1.02D-06 NBF= 1074 NBsUse= 1073 1.00D-06 EigRej= 4.08D-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 1182 1185 1188 1188 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.390143729070 -964.446304959730 -0.056161230659 -964.446363866828 -0.000058907098 -964.446521314960 -0.000157448133 -964.446542325223 -0.000021010262 -964.446545965998 -0.000003640776 -964.446546076631 -0.000000110633 -964.446546103370 -0.000000026739 -964.446546104135 -0.000000000765 -964.446546104337 -0.000000000201 -964.446546104319 0.000000000018 -964.446546104 11 9.598317237290e+02 -5.709298243268e+03 2.052651335315e+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. PT13660.400S Fri Sep 6 15:37:59 2024 -19.17614 -19.12282 -19.11967 -10.31101 -10.26755 -10.24355 -10.21215 -10.20184 -10.19785 -10.19304 -10.18606 -10.18431 -10.18360 -10.17832 -10.17551 -10.16885 -10.16730 -10.16025 -10.15530 -10.15454 -10.15396 -10.15355 -1.11073 -1.04923 -1.02747 -0.88378 -0.87442 -0.80638 -0.80430 -0.76378 -0.74626 -0.73475 -0.71344 -0.69071 -0.68601 -0.68411 -0.67442 -0.63122 -0.57843 -0.56861 -0.55435 -0.54416 -0.53501 -0.52145 -0.50001 -0.49303 -0.48072 -0.47693 -0.47036 -0.46546 -0.45504 -0.45123 -0.44141 -0.43005 -0.42753 -0.42353 -0.42001 -0.41795 -0.40459 -0.40268 -0.39680 -0.39568 -0.38699 -0.38040 -0.37829 -0.37690 -0.37426 -0.36713 -0.36242 -0.35947 -0.35087 -0.32715 -0.31962 -0.31612 -0.29664 -0.29020 -0.28454 -0.28125 -0.27422 -0.26605 -0.22746 -0.06391 -0.01728 0.00076 0.00818 0.01496 0.01624 0.01859 0.01953 0.02242 0.02813 0.03263 0.03386 0.03846 0.04284 0.04337 0.04851 0.04967 0.05219 0.05646 0.05742 0.05998 0.06272 0.06518 0.07028 0.07301 0.07432 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0.96415 0.97921 0.98130 0.98408 0.99005 0.99267 0.99426 0.99717 1.00652 1.00831 1.01157 1.01787 1.02100 1.03018 1.03858 1.04469 1.05133 1.05636 1.05862 1.06280 1.06764 1.07150 1.07684 1.08601 1.08975 1.09288 1.10100 1.10690 1.11094 1.11572 1.12052 1.12423 1.12618 1.13199 1.13570 1.14131 1.14617 1.15039 1.15123 1.15718 1.16182 1.16771 1.17211 1.17343 1.17840 1.18384 1.18569 1.19215 1.19471 1.19868 1.20169 1.20689 1.20950 1.21562 1.22263 1.22341 1.23261 1.23615 1.23978 1.24475 1.24767 1.25099 1.25871 1.26542 1.27205 1.27366 1.27900 1.28363 1.29379 1.29533 1.29665 1.30433 1.30680 1.30903 1.31327 1.31760 1.32100 1.32534 1.33388 1.34071 1.34630 1.35088 1.35426 1.36363 1.36415 1.37091 1.37253 1.37684 1.38243 1.38455 1.39054 1.39190 1.39524 1.40721 1.41055 1.41620 1.42087 1.42339 1.42772 1.43499 1.44308 1.44485 1.44694 1.45007 1.45819 1.46683 1.46920 1.47187 1.47609 1.47928 1.48210 1.48526 1.49052 1.49158 1.50062 1.50459 1.51291 1.52214 1.52817 1.53400 1.53843 1.54573 1.55222 1.55322 1.55844 1.56244 1.56993 1.57581 1.57813 1.58248 1.59285 1.59727 1.60088 1.60438 1.61143 1.61593 1.62792 1.63365 1.63450 1.64317 1.65603 1.65966 1.66756 1.67466 1.67604 1.68272 1.68782 1.68876 1.69884 1.70510 1.71098 1.71868 1.72907 1.73744 1.74089 1.75211 1.75615 1.75836 1.76769 1.77805 1.77946 1.79273 1.80979 1.81227 1.82290 1.82938 1.83591 1.84157 1.85267 1.85359 1.86791 1.87079 1.88087 1.88736 1.89597 1.89846 1.91055 1.91562 1.92586 1.93608 1.94113 1.94707 1.95097 1.96268 1.96905 1.97435 1.97735 1.99618 2.00466 2.00662 2.01704 2.01889 2.03183 2.03611 2.04321 2.05562 2.06433 2.07346 2.09398 2.09472 2.10018 2.12452 2.13108 2.14043 2.14956 2.15217 2.15914 2.16198 2.17075 2.18332 2.19799 2.20340 2.21212 2.22207 2.22705 2.23511 2.24065 2.24416 2.25989 2.27069 2.27851 2.28148 2.29724 2.31079 2.32180 2.32682 2.33343 2.33977 2.36117 2.38251 2.38387 2.40384 2.42411 2.42483 2.42918 2.44692 2.44788 2.46092 2.47680 2.49019 2.50897 2.52900 2.53766 2.54813 2.55428 2.56185 2.59271 2.59714 2.62613 2.64776 2.65586 2.65895 2.68846 2.69280 2.69548 2.70819 2.71334 2.72765 2.75542 2.77535 2.78664 2.79396 2.80453 2.80626 2.81116 2.81447 2.82503 2.83005 2.83518 2.83852 2.84428 2.85184 2.85638 2.87652 2.88139 2.88603 2.89578 2.90119 2.91298 2.91887 2.92283 2.93093 2.93614 2.94009 2.95220 2.95789 2.96531 2.96941 2.97642 2.98169 2.98694 2.99286 3.00062 3.00443 3.00931 3.01592 3.02015 3.02675 3.03266 3.03337 3.04165 3.04708 3.05195 3.05760 3.07129 3.07591 3.07981 3.08715 3.09791 3.09966 3.10368 3.11149 3.12260 3.12950 3.13618 3.14017 3.14581 3.15420 3.15864 3.17122 3.17593 3.17925 3.18576 3.18992 3.19714 3.20646 3.21610 3.22568 3.23129 3.23580 3.24585 3.24846 3.25808 3.26057 3.26211 3.26838 3.27283 3.27547 3.28202 3.28994 3.29234 3.29784 3.30764 3.30864 3.30942 3.31618 3.33035 3.34233 3.34520 3.34964 3.35633 3.36292 3.36513 3.37451 3.38113 3.38339 3.39447 3.39621 3.41189 3.42432 3.43334 3.43678 3.44589 3.45593 3.46976 3.47392 3.50876 3.51193 3.53130 3.53427 3.53587 3.55241 3.56499 3.57248 3.57530 3.59196 3.59744 3.60488 3.62194 3.62997 3.64193 3.64817 3.65600 3.66110 3.66800 3.68274 3.68860 3.69214 3.69965 3.70780 3.71485 3.72706 3.73767 3.74899 3.75644 3.76174 3.77008 3.77917 3.79486 3.80283 3.80770 3.82333 3.82768 3.84326 3.85704 3.86689 3.87639 3.88315 3.89634 3.90268 3.91064 3.92856 3.93979 3.94634 3.95290 3.95756 3.95924 3.97839 3.98168 3.99575 4.00161 4.00847 4.01939 4.03444 4.05086 4.06110 4.07014 4.08497 4.09172 4.10355 4.11836 4.12332 4.13194 4.15884 4.16692 4.17704 4.20268 4.21758 4.24041 4.24507 4.25436 4.26498 4.27844 4.29346 4.31605 4.32835 4.33507 4.34169 4.34751 4.35350 4.35742 4.36313 4.36699 4.36902 4.37046 4.37728 4.38272 4.38661 4.39298 4.40144 4.40778 4.41211 4.42074 4.42487 4.43421 4.44580 4.45073 4.45943 4.46599 4.48096 4.49025 4.50110 4.50339 4.50891 4.52018 4.52367 4.53011 4.53878 4.55039 4.55276 4.56706 4.57039 4.57453 4.57668 4.58847 4.59051 4.59714 4.61910 4.62251 4.62916 4.64863 4.65386 4.66165 4.67118 4.67516 4.68452 4.69693 4.70788 4.72748 4.74282 4.74573 4.76482 4.77028 4.78020 4.78914 4.79988 4.81010 4.82982 4.83945 4.87024 4.89064 4.90479 4.90981 4.91889 4.95355 4.97969 4.99108 5.01760 5.05796 5.09002 5.10235 5.11015 5.11457 5.12121 5.17636 5.22227 5.30239 5.31354 5.34363 5.36062 5.39715 5.41953 5.42614 5.43667 5.46641 5.49217 5.52316 5.54063 5.54371 5.55537 5.56260 5.59699 5.61154 5.61796 5.64417 5.65231 5.68772 5.69877 5.73109 5.73572 5.74318 5.75609 5.75959 5.76862 5.78104 5.78404 5.79389 5.80240 5.81182 5.81592 5.82294 5.82788 5.84928 5.86361 5.86732 5.88422 5.91566 5.93488 5.94984 6.00659 6.01759 6.02984 6.12979 6.14070 6.18703 6.29322 6.34328 6.38755 6.44774 6.60993 6.62897 6.68897 6.95141 7.01163 7.01341 7.07283 7.10834 7.12749 7.14049 7.14128 7.15931 7.19403 7.21362 7.23059 7.23600 7.27566 7.28709 7.29244 7.30167 7.30564 7.31148 7.33786 7.36130 7.36673 7.36899 7.37770 7.37922 7.39721 7.40246 7.41400 7.43605 7.43972 7.44665 7.46126 7.46555 7.46707 7.50329 7.50523 7.55692 7.56900 7.57439 7.59280 7.59917 7.61733 7.64808 7.66755 7.67712 7.68590 7.70786 7.71602 7.72244 7.74800 7.75840 7.78570 7.79639 7.79701 7.82777 7.84310 7.85351 7.88150 7.92289 7.94530 7.96745 7.99632 8.02285 8.02356 8.04116 8.05328 8.06486 8.07702 8.09274 8.09730 8.10726 8.11507 8.12376 8.13359 8.14982 8.16444 8.17411 8.23748 8.27767 8.28238 8.31550 8.39683 8.41077 8.41985 8.45937 8.48324 8.52204 8.61055 8.61307 8.62549 8.64773 8.70381 8.74710 8.76144 8.91422 9.03597 9.30276 14.39943 14.44055 14.44284 14.45633 14.46837 14.48797 14.61526 14.66159 14.69221 14.79593 14.80500 14.97671 15.03477 15.09672 15.21256 23.99342 24.23096 24.26253 24.34046 24.44966 24.45472 24.46178 24.52576 24.53372 24.59888 24.64648 24.66601 24.71973 24.76806 25.10770 25.15254 25.66472 25.72549 27.02194 50.25004 50.40625 50.49953 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 -0.523566 -0.781055 -0.892284 0.286402 0.478819 -0.040797 -0.556128 -0.511595 -0.778463 0.236174 0.484858 0.558305 -0.587782 -0.569479 -0.252693 -0.022696 0.417129 0.073723 -0.536548 -0.467125 0.105602 -0.198901 0.144324 0.132944 0.154284 0.149951 0.165942 0.162356 0.154763 0.151989 0.152997 0.170015 0.203593 0.175602 0.167550 0.142100 0.169307 0.168107 0.166452 0.164924 0.184608 0.217641 0.158323 0.178700 0.187965 0.253664 -0.00000 -6.0469 1.9658 0.9905 6.4351 -160.8260 -127.2506 -130.5207 7.0678 17.3235 2.1144 -21.2936 12.2818 9.0117 7.0678 17.3235 2.1144 -290.5882 -15.5121 -14.9864 -17.3768 66.2959 76.7735 15.0116 20.5927 -5.2656 -23.5935 -11845.8170 -2510.9652 -952.1769 220.2425 349.2314 -44.3759 -30.0861 -17.6644 -27.0693 -2159.3252 -1821.7923 -537.6531 -81.8643 -31.2704 68.5782 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-06T00:00:00.000 0 Single Point Prallethrin_RR CONF32water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.4465461 RMSD=5.454e-09 Dipole=-2.375154,0.78956,0.3807741 Quadrupole=-15.4600252,9.3346842,6.125341,5.9680563,12.8892535,1.3535532 PG=C01 [X(C19H24O3)] 0 0.4648462527 -0.9297308016 -0.1935877131 0 -0.7578747883 -1.024264394 1.7115962128 0 5.0631842668 -1.3057762279 -0.7204587589 0 -3.099712714 -1.6364273323 -0.3287135643 0 -3.1721283844 -0.2004774674 0.1246663349 0 -1.8442428302 -0.7547188828 -0.4175503575 0 -3.1892432785 -2.7228481681 0.7250136122 0 -3.7058433169 -2.0479751223 -1.6575144171 0 -3.8670687046 0.8637616332 -0.6322430829 0 -0.7048564084 -0.9168371427 0.4984527389 0 -4.5751465546 1.8837928886 -0.1203781425 0 1.7129636257 -1.0604952553 0.5399886191 0 -5.2281852521 2.8987936307 -1.0242083385 0 -4.7986699462 2.1321768552 1.3484452018 0 2.7227463746 -1.8508091775 -0.2891248125 0 2.3477063497 0.2995191259 0.7584642627 0 3.6242703072 0.3137154583 0.3204375845 0 3.9616426123 -0.9793067991 -0.2871792893 0 1.5781489161 1.3905662921 1.4090858788 0 4.632919075 1.4301850852 0.4019369867 0 4.7535601632 2.161465545 -0.8602398378 0 4.8413132717 2.7559951523 -1.903513918 0 -3.1651826418 -0.0924312559 1.2029353696 0 -1.5673482366 -0.4555146251 -1.4205143376 0 -2.6362806905 -3.6130710457 0.4080358112 0 -4.2371002384 -3.0095586117 0.8590571305 0 -2.7989276023 -2.4015960754 1.6900836431 0 -3.5741268119 -1.293857267 -2.434274548 0 -4.7787418578 -2.2304806002 -1.5378139193 0 -3.2441661872 -2.9766686509 -2.0065107776 0 -3.7832513588 0.80259122 -1.7141402004 0 1.5046026105 -1.5341477253 1.4998715216 0 2.3748634477 -1.9625638237 -1.3193198872 0 2.9400081594 -2.8431775031 0.107775808 0 -4.8588326166 3.907378466 -0.8028847243 0 -5.0443664475 2.688804925 -2.080369434 0 -6.3121528935 2.9222264783 -0.8599808782 0 -4.4163767339 3.121487894 1.6262203682 0 -5.8725570994 2.1422747124 1.5690392836 0 -4.3284062482 1.3928858703 1.9967039709 0 1.2544601489 1.075023705 2.4063027372 0 0.6684435589 1.5983501039 0.8358536159 0 2.1535394957 2.3119471203 1.4934144405 0 4.3672945971 2.1266494027 1.2007586952 0 5.6090517493 1.0051517752 0.6590833647 0 4.9201833337 3.2837356487 -2.8266320902