Gaussian 16 GINC-HAMILTON31 ALCAMI Optimization Prallethrin_RR CONF66 water EM64L-G16RevC.01 4-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:.4929,.0152,.2289;-.8041,-1.1822,1.5974;4.5746,-2.1323,.3618;-2.7042,-1.2024,-.91;-3.1909,-.1794,.0696;-1.7368,-.164,-.3623;-2.6228,-2.6415,-.4645;-3.0602,-1.0588,-2.3699;-4.0553,.9513,-.3287;-.6777,-.5115,.5978;-5.2283,1.2845,.2195;1.6286,-.228,1.0631;-5.9999,2.4692,-.2799;-5.8847,.5435,1.3436;2.2573,-1.602,.8602;2.6919,.7567,.6601;3.852,.1455,.3809;3.6962,-1.3058,.5087;2.4065,2.2094,.6308;5.145,.794,-.0127;5.1035,1.3067,-1.3771;5.055,1.7332,-2.5;-3.3535,-.5701,1.0686;-1.4612,.6107,-1.0691;-3.546,-3.1561,-.7368;-2.4958,-2.7542,.6095;-1.8009,-3.1611,-.9609;-2.3636,-1.626,-2.9897;-3.0386,-.0251,-2.7114;-4.062,-1.4509,-2.556;-3.6896,1.563,-1.1486;1.3571,-.0574,2.1087;1.7894,-2.1445,.0353;2.1977,-2.2366,1.7443;-6.9873,2.1706,-.6413;-6.1716,3.1907,.5232;-5.4859,2.9849,-1.091;-5.3167,-.315,1.6967;-6.0547,1.2065,2.1957;-6.8692,.1825,1.0349;1.8038,2.5047,1.4908;1.8326,2.4674,-.2623;3.3169,2.8061,.6209;5.3779,1.6155,.6697;5.9636,.0767,.0799;5.0059,2.1057,-3.4985; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476195/Gau-3022895.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476195/" 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 CONF66 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 1.3356 1.4299 1.2104 1.2151 1.4976 1.5213 1.5087 1.5095 1.5169 1.478 1.0849 1.4711 1.0843 1.0915 1.0873 1.0918 1.0914 1.0889 1.0918 1.3369 1.0864 1.4994 1.4978 1.5245 1.5042 1.0936 1.0931 1.0932 1.09 1.0882 1.0929 1.0932 1.5105 1.0926 1.0899 1.3406 1.4807 1.4652 1.4991 1.0909 1.0925 1.0885 1.4581 1.093 1.0923 1.2022 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 45 117.8993 118.4228 119.4054 120.6987 115.6743 112.8933 122.4369 113.8938 118.4348 114.174 115.8436 122.107 114.4935 120.128 115.8837 114.2805 109.2975 113.3772 111.1199 107.2388 107.3962 108.1709 110.4446 112.8873 110.3065 107.609 107.5973 107.8012 126.3948 115.9279 117.6772 122.5556 110.9541 126.4902 120.7871 124.6756 114.5368 113.7758 107.0872 109.5184 105.2347 111.7234 109.2382 111.05 110.9508 112.2727 106.3399 108.0092 107.9694 113.8936 110.6868 110.2546 107.8612 107.5236 106.2829 104.3042 111.8007 113.223 109.2433 110.7922 107.4528 111.6588 120.7462 127.584 109.9606 127.1446 122.8945 125.6903 125.8985 108.4108 110.8863 110.4339 112.139 106.8726 108.7129 107.5971 111.917 110.1767 109.8802 109.0239 109.3668 106.3132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 179.3496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.5992 179.6899 180.2449 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 -0.3008 179.8056 79.608 -164.5541 -46.2146 -142.0856 5.7426 2.2825 150.1108 0.9661 145.9835 -140.976 4.0413 93.668 -25.8985 -147.9834 164.1902 44.6237 -77.4612 -52.9021 -172.4686 65.4465 159.0509 38.5322 -82.1347 90.1331 -30.3855 -151.0524 -54.7397 -175.2584 64.0747 135.0971 -9.0024 -6.7558 -150.8553 126.6267 -53.3653 -161.861 18.147 -20.6267 159.3814 132.7602 -47.1283 -156.962 23.1495 -12.3247 167.7868 179.5617 -0.7126 -0.4465 179.2792 120.343 -121.613 -0.6958 -59.409 58.6349 179.5522 0.1614 121.8876 -120.8027 179.9024 -58.3714 58.9382 123.376 5.4514 -116.0908 6.4556 -111.469 126.9888 -111.9762 130.0992 8.557 -127.0166 54.1053 -5.6269 175.495 114.4618 -64.4163 174.3237 -5.4526 -66.0099 114.2139 52.177 -127.5993 2.2153 -177.9759 -179.0015 0.8073 40.9107 -77.3633 162.6445 -137.7735 103.9525 -16.0397 -177.5842 2.1915 2.5973 -177.627 -73.0594 48.4189 165.2327 106.7266 -131.7951 -14.9813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1734.0682814952 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= 1.54D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.24D-07 NBFU= 627 Berny optimization. local minimum Step number 38 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00123 0.00162 0.00212 0.00297 0.00627 0.00780 0.00781 0.00911 0.01137 0.01193 0.01401 0.01466 0.01667 0.01854 0.02062 0.02149 0.02333 0.02463 0.02721 0.02822 0.03041 0.03844 0.04110 0.04199 0.04536 0.04735 0.04933 0.05147 0.05561 0.05619 0.05644 0.05890 0.05936 0.06317 0.06680 0.06891 0.07063 0.07208 0.07347 0.07475 0.07522 0.07640 0.07905 0.08396 0.08416 0.08719 0.09484 0.09738 0.10121 0.12381 0.14633 0.15254 0.15620 0.15785 0.15948 0.15988 0.15999 0.16004 0.16007 0.16009 0.16023 0.16026 0.16036 0.16055 0.16138 0.16152 0.16198 0.16294 0.16573 0.16862 0.18054 0.19214 0.21778 0.22194 0.22615 0.23258 0.24632 0.24849 0.24929 0.25036 0.25232 0.25624 0.26118 0.27843 0.28149 0.29590 0.30333 0.30883 0.31293 0.31862 0.31973 0.32128 0.32632 0.32949 0.33383 0.34244 0.34438 0.34459 0.34468 0.34472 0.34485 0.34505 0.34529 0.34552 0.34586 0.34621 0.34642 0.34698 0.34709 0.34754 0.34799 0.34886 0.35032 0.35099 0.35168 0.35332 0.35386 0.35463 0.35907 0.36079 0.36578 0.37053 0.37501 0.37961 0.40500 0.54852 0.57476 0.61654 0.96286 0.98415 1.04863 -3.72618940e-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 2.56182 2.74681 2.30523 2.32045 2.85101 2.90598 2.86495 2.86686 2.89977 2.79641 2.04797 2.77929 2.04601 2.06844 2.05928 2.06902 2.06785 2.06111 2.06904 2.53793 2.05403 2.84936 2.84653 2.89195 2.85739 2.06396 2.07225 2.07236 2.06439 2.05971 2.07184 2.07179 2.86307 2.06535 2.06098 2.54981 2.80599 2.77472 2.84682 2.06966 2.06916 2.05932 2.76603 2.06492 2.06945 2.27526 2.01497 2.04086 2.05991 2.09854 2.09134 2.01762 1.97421 2.15575 1.97510 2.07984 1.96360 2.02542 2.12124 2.00426 2.08846 2.04121 1.99260 1.90710 1.96370 1.93023 1.88724 1.88209 1.89126 1.91867 1.96790 1.91952 1.88449 1.88269 1.88822 2.21202 2.01904 2.05212 2.13442 1.93669 2.21205 2.10775 2.18278 1.99265 1.97535 1.87345 1.88617 1.84276 1.96137 1.92252 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0.00014 0.00014 0.00016 0.00013 0.00014 0.00016 -0.00008 -0.00020 -0.00008 -0.00020 -0.00009 -0.00020 -0.00014 -0.00015 -0.00017 -0.00018 -0.00017 -0.00019 -0.00002 0.00003 0.00011 0.00016 -0.00049 -0.00048 -0.00041 -0.00063 -0.00062 -0.00055 0.00010 0.00011 0.00005 0.00007 0.00002 -0.00001 -0.00001 0.00007 0.00004 0.00004 2.56180 2.74683 2.30524 2.32046 2.85102 2.90595 2.86496 2.86685 2.89980 2.79641 2.04797 2.77930 2.04601 2.06845 2.05928 2.06902 2.06786 2.06111 2.06904 2.53793 2.05404 2.84936 2.84653 2.89195 2.85739 2.06396 2.07225 2.07237 2.06439 2.05972 2.07184 2.07179 2.86306 2.06535 2.06098 2.54982 2.80598 2.77472 2.84680 2.06965 2.06918 2.05932 2.76604 2.06492 2.06945 2.27526 2.01498 2.04090 2.05990 2.09859 2.09134 2.01761 1.97418 2.15578 1.97509 2.07982 1.96358 2.02543 2.12125 2.00425 2.08846 2.04117 1.99263 1.90710 1.96371 1.93021 1.88724 1.88209 1.89126 1.91867 1.96791 1.91954 1.88447 1.88268 1.88822 2.21200 2.01905 2.05213 2.13444 1.93669 2.21204 2.10776 2.18279 1.99264 1.97537 1.87344 1.88618 1.84275 1.96136 1.92253 1.93154 1.93078 1.95745 1.85791 1.89141 1.89135 1.98607 1.92225 1.92102 1.88705 1.88539 1.85713 1.81584 1.93683 1.98347 1.90738 1.93225 1.88694 1.94098 2.09405 2.24794 1.92056 2.24179 2.12083 2.18873 2.19686 1.89756 1.91830 1.91386 1.96423 1.86073 1.90729 1.89642 1.95888 1.92664 1.89973 1.90805 1.89973 1.86840 3.12983 3.14445 3.14265 3.14190 0.00151 -3.13324 1.34018 -2.91682 -0.84363 -2.48499 0.11385 0.05599 2.65483 0.00997 2.53070 -2.44976 0.07098 1.58316 -0.51324 -2.63089 2.80892 0.71251 -1.40513 -0.99883 -3.09523 1.07031 2.75898 0.65533 -1.45371 1.54904 -0.55461 -2.66365 -0.95593 -3.05958 1.11456 2.34985 -0.17904 -0.10855 -2.63745 2.47825 -0.66546 -2.54161 0.59787 -0.10646 3.03302 2.23565 -0.89872 -2.83380 0.31501 -0.28886 2.85995 3.14046 -0.00252 0.00102 3.14122 2.11294 -2.11538 -0.00153 -1.02740 1.02746 3.14132 -0.00375 2.11824 -2.12267 3.13652 -1.02467 1.01761 2.15350 0.10421 -2.02671 0.10922 -1.94007 2.21219 -1.98703 2.24686 0.11594 -2.21152 0.95041 -0.09952 3.06241 2.02205 -1.09920 3.04514 -0.08815 -1.16845 1.98144 0.90805 -2.22524 0.04439 -3.09277 -3.11981 0.02621 0.92548 -1.11461 3.05554 -2.19178 2.05131 -0.06173 -3.10312 0.03012 0.03440 -3.11554 -1.71135 0.42196 2.46783 1.43512 -2.71476 -0.66888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001438 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.547623e-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 1.3557 1.4535 1.2199 1.2279 1.5087 1.5378 1.5161 1.5171 1.5345 1.4798 1.0837 1.4707 1.0827 1.0946 1.0897 1.0949 1.0943 1.0907 1.0949 1.343 1.0869 1.5078 1.5063 1.5304 1.5121 1.0922 1.0966 1.0966 1.0924 1.09 1.0964 1.0963 1.5151 1.0929 1.0906 1.3493 1.4849 1.4683 1.5065 1.0952 1.095 1.0897 1.4637 1.0927 1.0951 1.204 1.0663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 116.9328 118.0241 120.2376 119.8249 115.601 113.1142 123.5151 113.1651 119.1662 112.5059 116.0482 121.5378 114.8357 119.66 116.9525 114.1678 109.2688 112.5116 110.5939 108.131 107.8357 108.3612 109.9317 112.7526 109.9801 107.9731 107.8701 108.1873 126.7392 115.6827 117.578 122.2933 110.9643 126.7411 120.7654 125.0641 114.1705 113.1795 107.341 108.0697 105.5823 112.378 110.1521 110.6689 110.626 112.1538 106.4505 108.3695 108.3664 113.7922 110.1365 110.0672 108.1203 108.0251 106.4061 104.0396 110.9739 113.6429 109.2847 110.7094 108.1145 111.2103 119.9797 128.7975 110.0398 128.4464 121.5133 125.4059 125.8699 108.7223 109.9071 109.6597 112.5421 106.6127 109.2776 108.6584 112.2351 110.3883 108.8455 109.3247 108.8458 107.0518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 179.3251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1613 180.0618 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 0.0868 -179.5215 76.7847 -167.1227 -48.3381 -142.3774 6.521 3.2094 152.1079 0.5717 144.9967 -140.3642 4.0608 90.7049 -29.4098 -150.742 160.9346 40.8198 -80.5123 -57.2301 -177.3449 61.323 158.0901 37.5589 -83.2794 88.7679 -31.7633 -152.6017 -54.7595 -175.2907 63.871 134.6402 -10.256 -6.2181 -151.1143 141.9897 -38.13 -145.6257 34.2546 -6.0993 173.781 128.0939 -51.4928 -162.3646 18.0486 -16.5479 163.8653 179.9384 -0.1418 0.0601 179.9799 121.0642 -121.2002 -0.0851 -58.864 58.8717 179.9868 -0.2077 121.3724 -121.6129 179.7168 -58.7031 58.3117 123.3797 5.9638 -116.1302 6.2498 -111.1661 126.74 -113.8564 128.7277 6.6338 -126.7061 54.4658 -5.6975 175.4745 115.8602 -62.9679 174.4816 -5.042 -66.9379 113.5385 52.0374 -127.4861 2.5443 -177.2045 -178.7582 1.4929 53.0546 -63.8347 175.0929 -125.5435 117.5672 -3.5052 -177.8015 1.7193 1.9678 -178.5114 -98.0545 24.1767 141.3968 82.2222 -155.5466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0452414550 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:.4929,.0152,.2289;-.8041,-1.1822,1.5974;4.5746,-2.1323,.3618;-2.7042,-1.2024,-.91;-3.1909,-.1794,.0696;-1.7368,-.164,-.3622;-2.6228,-2.6415,-.4645;-3.0602,-1.0588,-2.3699;-4.0553,.9513,-.3287;-.6777,-.5116,.5978;-5.2283,1.2845,.2195;1.6286,-.228,1.0631;-5.9999,2.4692,-.2799;-5.8847,.5435,1.3436;2.2573,-1.602,.8602;2.6919,.7567,.6601;3.852,.1455,.3809;3.6962,-1.3058,.5087;2.4065,2.2093,.6308;5.145,.794,-.0127;5.1035,1.3067,-1.3771;5.055,1.7332,-2.5;-3.3535,-.5701,1.0686;-1.4612,.6107,-1.0691;-3.546,-3.1562,-.7368;-2.4958,-2.7542,.6095;-1.8009,-3.1611,-.9609;-2.3636,-1.626,-2.9897;-3.0386,-.0251,-2.7114;-4.062,-1.4509,-2.5559;-3.6896,1.563,-1.1486;1.3571,-.0574,2.1087;1.7894,-2.1445,.0353;2.1977,-2.2366,1.7443;-6.9873,2.1706,-.6413;-6.1716,3.1906,.5233;-5.4859,2.9849,-1.091;-5.3167,-.3149,1.6967;-6.0547,1.2065,2.1957;-6.8692,.1825,1.0349;1.8038,2.5047,1.4908;1.8326,2.4674,-.2623;3.3168,2.8061,.6209;5.3779,1.6155,.6697;5.9636,.0767,.0799;5.0059,2.1057,-3.4985; 0.000000 2.233550 0.000000 4.614014 5.599947 0.000000 3.605754 3.146119 7.447358 0.000000 3.692386 3.006091 8.012578 1.497642 0.000000 2.313760 2.397319 6.650761 1.521251 1.516887 0.000000 4.152934 3.112732 7.262556 1.508675 2.582618 2.633188 0.000000 4.531252 4.565643 8.179526 1.509545 2.596470 2.565693 2.515299 0.000000 4.676958 4.339597 9.190241 2.608013 1.477953 2.572991 3.870223 3.032723 0.000000 1.335614 1.210384 5.501706 2.618671 2.589476 1.471142 3.073878 3.844869 3.795608 0.000000 5.860319 5.249423 10.382214 3.719044 2.513257 3.824465 4.761286 4.110584 1.336913 4.906789 0.000000 1.429886 2.667160 3.577323 4.859573 4.921001 3.655344 5.121808 5.870281 5.969437 2.369743 7.072131 0.000000 6.959719 6.622161 11.550090 4.973823 3.876554 5.011362 6.128439 5.045468 2.467326 6.162856 1.499421 8.201905 0.000000 6.495820 5.371688 10.840668 4.271098 3.066322 4.540382 4.904446 4.933093 2.511821 5.364911 1.497806 7.557952 2.521306 0.000000 2.475183 3.176708 2.428916 5.282954 5.686026 4.417591 5.162444 6.245337 6.912401 3.141938 8.048299 1.524547 9.276551 8.433741 0.000000 2.360342 4.106062 3.461145 5.951589 5.985995 4.637522 6.407717 6.750097 6.822088 3.600904 7.949958 1.504219 8.908625 8.606428 2.406684 0.000000 3.365005 4.992147 2.389733 6.816674 7.057215 5.646501 7.099664 7.536294 7.979876 4.582209 9.152821 2.355516 10.143739 9.792231 2.413807 1.340610 0.000000 3.476184 4.631711 1.215053 6.556555 6.992339 5.619596 6.531543 7.348204 8.116721 4.446265 9.297227 2.396650 10.434818 9.793341 1.510542 2.298925 1.465177 0.000000 2.939000 4.769149 4.860318 6.335136 6.111633 4.877121 7.072837 7.040637 6.652749 4.113003 7.701588 2.594734 8.459591 8.486878 3.821123 1.480733 2.532056 3.746207 0.000000 4.723003 6.472215 3.004792 8.148691 8.392933 6.956994 8.505647 8.735837 9.207117 5.998417 10.387463 3.816708 11.273265 11.115600 3.852495 2.543969 1.499143 2.603842 3.149089 0.000000 5.050213 7.066953 3.889758 8.214299 8.549757 7.069884 8.724540 8.557337 9.225512 6.374038 10.454437 4.514960 11.217878 11.345701 4.644025 3.204416 2.450549 3.515936 3.481389 1.458068 0.000000 5.586645 7.721180 4.833495 8.446948 8.846172 7.368704 9.068057 8.583029 9.398067 6.891902 10.646218 5.318072 11.299579 11.656088 5.499220 4.064927 3.502499 4.487082 4.128309 2.660192 1.202175 0.000000 3.980303 2.674684 8.111399 2.176308 1.084947 2.196805 2.678682 3.485460 2.181614 2.717569 2.770384 4.993804 4.249551 2.778944 5.708679 6.202770 7.273523 7.110043 6.410530 8.674962 9.001392 9.420327 0.000000 2.420377 3.279735 6.782490 2.204006 2.216458 1.084302 3.505935 2.652549 2.719153 2.156814 4.037998 3.846593 4.967555 5.039139 4.737630 4.501104 5.527113 5.723707 4.517193 6.692665 6.608703 6.765203 3.089493 0.000000 5.225242 4.106510 8.258290 2.134417 3.104416 3.516619 1.091459 2.702191 4.158950 4.123384 4.843959 6.212084 6.154228 4.846148 6.216435 7.494886 8.178052 7.577898 8.129688 9.574022 9.754057 10.049453 3.159820 4.318078 0.000000 4.092285 2.511803 7.102007 2.181789 2.721026 2.868709 1.087339 3.474125 4.128260 2.887049 4.891749 4.857759 6.352386 4.785213 4.897159 6.264274 6.982463 6.359926 6.976386 8.447415 8.842341 9.317701 2.390980 3.900040 1.754140 0.000000 4.094625 3.384494 6.591998 2.157559 3.447383 3.056998 1.091773 2.826777 4.732205 3.272775 5.736175 4.945772 7.056580 5.975998 4.713373 6.177509 6.684961 5.984942 7.005528 8.049034 8.234381 8.563015 3.639110 3.788558 1.759485 1.764849 0.000000 4.605722 4.865278 7.721868 2.149595 3.483731 3.071456 2.734089 1.091374 4.072508 4.117550 5.193896 5.858043 6.110329 5.990209 6.014553 6.675029 7.289194 7.004440 7.111388 8.431934 8.182838 8.158343 4.308720 3.083083 2.969064 3.774212 2.605630 0.000000 4.595509 4.989793 8.476153 2.177871 2.789466 2.689310 3.473800 1.088936 2.768492 4.094038 3.885909 6.005830 4.571989 4.986677 6.579439 6.694512 7.554545 7.574041 6.768468 8.655902 8.357490 8.285009 3.832100 2.364168 3.736364 4.332562 3.798790 1.759526 0.000000 5.536473 5.285544 9.141585 2.148158 3.044520 3.446010 2.804103 1.091767 3.275851 4.720385 4.067663 6.853872 4.929785 4.744092 7.185153 7.799480 8.590984 8.342829 8.086719 9.812080 9.643721 9.657175 3.796763 3.636601 2.546272 3.764515 3.252951 1.761678 1.762001 0.000000 4.667623 4.837648 9.177847 2.945416 2.183758 2.722864 4.391368 2.960041 1.086423 4.052789 2.077727 6.031717 2.629326 3.474036 7.029741 6.681678 7.824559 8.094795 6.383292 8.940439 8.799788 8.849980 3.095010 2.424644 4.739291 4.811875 5.091134 3.913776 2.321264 3.347105 0.000000 2.070154 2.489435 4.208163 5.188239 4.985676 3.960985 5.398043 6.369718 6.021026 2.574786 6.981173 1.093629 8.137218 7.306860 2.180478 2.131379 3.041483 3.096659 2.902316 4.424173 5.295893 6.174134 4.851251 4.299736 6.460630 4.936115 5.387776 6.503657 6.523523 7.284753 6.221306 0.000000 2.526355 3.176860 2.804290 4.687603 5.354041 4.063843 4.468162 5.521070 6.623970 3.011535 7.812768 2.180653 9.058589 8.235811 1.092601 3.101880 3.101247 2.136212 4.437502 4.460617 4.988877 5.668151 5.476869 4.401930 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2.814473 1.094890 3.346195 4.731734 4.344000 6.854627 5.161842 5.213610 7.120727 7.802582 8.552138 8.259333 8.122367 9.786734 9.693191 9.767047 3.832414 3.670907 2.588439 3.796767 3.211546 1.769601 1.770272 0.000000 4.871764 4.918422 9.363631 2.890223 2.182984 2.805019 4.331166 2.857478 1.086948 4.170208 2.082492 6.262806 2.638500 3.489535 7.176637 7.009517 8.130111 8.300419 6.786486 9.321389 9.467905 9.739754 3.113365 2.571212 4.626574 4.779341 5.035083 3.835846 2.234455 3.198060 0.000000 2.071365 2.495907 4.245002 5.198935 5.019953 3.965230 5.380466 6.372039 6.063682 2.580900 6.875471 1.092202 8.085144 7.010891 2.192622 2.148757 3.067012 3.120001 2.902664 4.463896 5.460299 6.407640 4.865079 4.290107 6.434804 4.857143 5.398429 6.466930 6.538229 7.293369 6.418180 0.000000 2.516537 3.104469 2.819912 4.582526 5.271612 4.023362 4.257660 5.446375 6.588272 2.965030 7.704670 2.175748 9.005114 8.016949 1.092938 3.107182 3.107069 2.140959 4.437956 4.467452 4.859177 5.451216 5.322830 4.418633 5.273183 4.050357 3.685831 5.075763 5.930442 6.325641 6.794420 2.968914 0.000000 3.226521 3.134564 2.758565 5.621404 5.958246 4.909923 5.193226 6.753765 7.295024 3.530802 8.221369 2.206837 9.583568 8.259363 1.090621 3.239729 3.213699 2.157209 4.603751 4.578341 5.420866 6.279489 5.719127 5.446062 6.177859 4.627024 4.852947 6.565589 7.235812 7.580726 7.688957 2.386409 1.767818 0.000000 7.885335 7.277686 12.415564 5.596538 4.536808 5.804273 6.634996 5.660777 3.205046 6.945187 2.154818 9.129799 1.096587 2.791324 10.074205 9.996546 11.205601 11.337698 9.667025 12.449165 12.742609 13.089420 4.820595 5.861503 6.502173 6.864925 7.596179 6.739820 5.268394 5.400946 3.409538 8.995315 9.773442 10.365545 0.000000 7.311376 6.880817 11.923344 5.834586 4.536379 5.570660 7.001141 6.124897 3.205372 6.522394 2.154327 8.451599 1.096648 2.790750 9.587378 9.181740 10.468639 10.773688 8.664641 11.646899 12.048603 12.486587 4.781436 5.517080 7.130749 7.085583 7.932487 7.174487 5.606435 6.171094 3.410063 8.208039 9.463797 9.895856 1.756771 0.000000 6.924015 6.816676 11.521832 5.055319 4.089251 4.989657 6.370023 4.940521 2.610625 6.219887 2.170067 8.236599 1.092428 3.482412 9.287190 8.903054 10.117109 10.410284 8.436356 11.251649 11.446327 11.729030 4.694384 4.746806 6.459001 6.719896 7.189794 5.947719 4.266405 4.947640 2.299114 8.224795 9.002177 9.740351 1.775092 1.775107 0.000000 5.808873 4.314614 9.864919 4.001994 2.713021 4.074103 4.440411 5.046734 2.719495 4.564937 2.186707 6.711574 3.493127 1.089953 7.431616 7.932167 9.046003 8.869797 8.015375 10.471633 11.057485 11.643697 2.041872 4.772461 4.523495 4.091131 5.504502 6.012953 5.232063 5.064563 3.795473 6.342960 7.258184 7.404699 3.799167 3.800810 4.337061 0.000000 6.685198 5.520549 10.980074 5.304840 3.850281 5.085249 6.028149 6.159608 3.239871 5.624704 2.146649 7.582806 2.781446 1.096369 8.546306 8.613541 9.845620 9.896072 8.403091 11.184269 11.809985 12.419216 3.469649 5.509935 6.160821 5.746104 7.063238 7.189889 6.059003 6.212894 4.115684 7.120899 8.501715 8.583033 3.132837 2.592584 3.784971 1.770123 0.000000 7.311510 6.011787 11.516729 5.045202 3.853564 5.342972 5.603055 5.700939 3.240307 6.113265 2.145755 8.335287 2.777396 1.096344 9.092978 9.480145 10.629053 10.511058 9.435344 12.020445 12.520173 13.028057 3.526931 5.856870 5.425284 5.476344 6.687685 6.759140 5.749376 5.451182 4.115420 8.018818 8.849199 9.124758 2.588808 3.126971 3.781806 1.769037 1.755844 0.000000 3.242120 4.700490 5.497524 6.568707 6.208087 5.067422 7.251919 7.393011 6.755771 4.219785 7.517545 2.825625 8.346869 7.971299 4.209720 2.124097 3.276079 4.347003 1.095216 4.000311 4.922774 5.843533 6.370373 4.805495 8.305893 6.982681 7.290683 7.516100 7.157689 8.415697 6.789075 2.705313 4.923208 4.780142 9.400277 8.270574 8.264096 7.628577 7.878484 9.059019 0.000000 2.689313 4.724966 5.465321 5.758300 5.649652 4.328635 6.610474 6.280127 6.124379 3.851477 7.089520 2.897160 7.841972 7.832827 4.193653 2.120789 3.233508 4.314694 1.094955 3.934375 4.346652 4.982672 6.091478 3.777237 7.644504 6.604871 6.545797 6.291380 5.936925 7.349292 5.918197 3.332785 4.561009 5.056904 8.887926 7.935433 7.562006 7.574134 7.922896 8.878490 1.756170 0.000000 3.970567 5.882177 5.147993 7.367879 7.295130 5.956283 8.050053 7.941052 7.844154 5.224089 8.759297 3.524396 9.517083 9.393693 4.570928 2.152449 2.749158 4.160915 1.089747 2.852218 3.516172 4.360814 7.622168 5.504514 9.121496 7.942052 7.877869 7.851189 7.656380 9.021897 7.683208 3.859416 5.194288 5.352314 10.576787 9.526163 9.266938 9.075930 9.396789 10.462303 1.781884 1.774812 0.000000 5.093206 6.867793 3.990215 8.585495 8.776177 7.340404 8.957632 9.171370 9.562318 6.393010 10.565214 4.196275 11.463610 11.109979 4.549988 2.760920 2.147192 3.463720 2.901935 1.092706 2.096439 3.201578 9.020229 7.039822 10.042899 8.805611 8.558435 8.867060 9.068412 10.252247 9.452734 4.661717 5.244121 5.236723 12.488725 11.553156 11.239869 10.642266 11.190760 12.156852 3.576214 3.712995 2.239143 0.000000 5.522731 7.010477 2.736695 8.873878 9.249673 7.811120 8.955332 9.520583 10.240888 6.721701 11.293396 4.416549 12.342125 11.727921 4.161991 3.344886 2.129440 2.740504 4.131547 1.095105 2.092201 3.197378 9.395755 7.694880 10.014702 8.746980 8.415597 9.096738 9.608472 10.558733 10.223560 4.937675 4.831699 4.678163 13.312762 12.521558 12.183496 11.124365 11.898617 12.731843 4.775725 4.939376 3.788640 1.759276 0.000000 6.579173 8.601551 5.090732 9.001295 9.765018 8.244282 9.334089 8.959874 10.512766 7.811467 11.768228 6.345851 12.568544 12.643666 6.179417 5.301221 4.517075 5.083895 5.666156 3.733963 2.270289 1.066277 10.325095 7.746389 10.254806 9.621452 8.597228 8.247511 8.863259 9.957262 10.097677 7.311450 6.129053 7.125221 13.481849 12.958291 12.077159 12.240975 13.030433 13.554033 6.735191 5.702828 5.228640 4.225462 4.220974 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:-.54,.2342,-.1811;.7432,-.8806,-1.6656;-4.6684,-1.8034,-.7643;2.4832,-1.3679,.9501;3.1444,-.3478,.0566;1.6694,-.1672,.4394;2.2243,-2.75,.3835;2.7704,-1.3791,2.4397;4.1398,.6362,.5369;.6269,-.3247,-.586;5.2357,1.0548,-.117;-1.666,.1429,-1.0957;6.1628,2.0698,.5025;5.6595,.5861,-1.4844;-2.3184,-1.2413,-1.1117;-2.7329,1.089,-.5929;-3.9158,.4569,-.4454;-3.768,-.9684,-.7657;-2.4057,2.5179,-.3558;-5.2419,1.0364,-.0268;-5.5142,.8257,1.3958;-5.7247,.6483,2.5679;3.2691,-.6917,-.9636;1.445,.5818,1.1883;3.0853,-3.393,.5921;2.0649,-2.7359,-.6944;1.3461,-3.2018,.8561;1.9585,-1.8836,2.9724;2.8747,-.3767,2.8568;3.6957,-1.9298,2.6382;3.9501,1.0561,1.5213;-1.3243,.453,-2.0857;-1.8807,-1.8889,-.3478;-2.2406,-1.7504,-2.0731;7.1759,1.6612,.5979;6.2449,2.958,-.1354;5.8248,2.3867,1.4918;4.9877,-.151,-1.9243;5.7276,1.4381,-2.171;6.6623,.1456,-1.437;-1.9498,2.9499,-1.253;-1.6612,2.5976,.4431;-3.2799,3.1061,-.0777;-5.2763,2.1062,-.247;-6.036,.5623,-.6131;-5.9141,.4919,3.6056; 0.5523461 0.1090739 0.1060675 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= 637 634 634 637 637 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= 1.74D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.59D-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= 634 632 632 634 634 MxSgAt= 46 MxSgA2= 46. 1 1.82259646e+00 2.08808153e+00 -1.95611196e-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 0.003238216 0.007364045 -0.009588666 -0.002055033 -0.009160052 0.013644239 0.012981540 -0.013493079 -0.001959364 -0.001717009 -0.005596710 -0.003623476 -0.007030255 0.002540875 0.005099546 0.007887050 0.004634953 -0.000651745 -0.000026262 -0.003896585 0.001677592 -0.000302840 0.001047713 -0.004261454 0.002325719 0.001023898 -0.001256214 -0.009902498 0.002478683 -0.008021630 -0.001089411 0.000827968 0.000597462 0.007189897 -0.000115665 0.006623288 -0.001241392 0.002982843 -0.001704047 -0.000951797 -0.002702856 0.002842647 -0.002279611 -0.005115886 0.001496081 -0.003067167 0.004482785 0.001622706 0.003088278 -0.002485189 0.000338953 -0.008576289 0.010514300 0.000461236 0.000339209 0.003362806 0.000658876 0.003451191 0.001059961 0.000282110 0.001691683 0.000355993 0.000006771 -0.000630120 0.001049401 -0.004248962 0.001255564 -0.000177304 -0.000422168 0.001072248 -0.000549166 0.001103179 -0.002093085 -0.000589486 -0.001044894 0.001236712 0.001345765 0.001810408 0.001877578 -0.000533163 -0.001187518 0.001637785 -0.001397350 -0.000711347 0.000045986 0.001395450 -0.000177532 -0.002018608 -0.000928558 0.000157244 0.000212558 -0.000047124 -0.000582189 -0.002111149 -0.000011400 -0.000907950 -0.000642893 0.000902094 -0.000730409 0.000583154 -0.000627065 0.000709789 -0.002192676 -0.001098462 -0.000417357 -0.000377698 0.001222963 0.002083798 0.001122745 0.000578524 -0.001374018 0.001039544 -0.001000323 0.000133157 -0.000384788 0.001884583 0.001480185 -0.002106779 -0.000388423 -0.000906479 -0.001647799 -0.000370540 0.001569307 -0.001557430 -0.000541045 -0.001707638 0.001806778 0.000447047 -0.000318736 -0.000408190 0.001164068 0.000894165 0.000098793 -0.001810692 -0.000051595 0.000228551 -0.000030593 0.000562649 0.013644239 0.003556948 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -964.384262943415 -964.384263388752 -0.000000445336 -964.384263392441 -0.000000003689 -964.384263392941 -0.000000000500 -964.384263393254 -0.000000000313 -964.384263393268 -0.000000000014 -964.384263393397 -0.000000000130 -964.384263393 7 9.601091648190e+02 -5.694219442403e+03 2.044949204933e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414719994 LenY= 1414296844 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) PT290906S Thu Sep 5 04:03:13 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 0.138424 -0.355678 -0.447866 0.330578 0.498042 -0.078193 -0.613163 -0.620671 -0.044253 -0.374635 0.027025 -0.436585 -0.645987 -0.782733 -0.199697 0.145163 0.490513 -0.006021 -0.730214 -0.133467 0.720969 -1.184981 0.172617 0.189942 0.159770 0.160730 0.159600 0.161322 0.151333 0.156726 0.141489 0.238079 0.241882 0.226651 0.158939 0.157242 0.149203 0.149132 0.161756 0.163377 0.187101 0.208699 0.184563 0.220657 0.197321 0.205298 -0.00000 -19.17722 -19.12432 -19.12213 -10.31383 -10.27019 -10.24628 -10.21370 -10.20309 -10.19891 -10.19476 -10.18757 -10.18432 -10.18432 -10.17949 -10.17591 -10.17014 -10.16741 -10.16100 -10.15647 -10.15556 -10.15502 -10.15494 -1.11675 -1.05305 -1.03082 -0.88563 -0.87682 -0.80751 -0.80536 -0.76347 -0.74926 -0.73601 -0.71503 -0.69144 -0.68654 -0.68486 -0.67817 -0.63268 -0.58137 -0.56485 -0.55573 -0.54248 -0.53566 -0.52120 -0.50475 -0.49706 -0.48417 -0.47343 -0.46797 -0.46682 -0.46602 -0.44913 -0.44464 -0.43034 -0.42907 -0.42416 -0.41980 -0.41213 -0.41160 -0.40353 -0.39756 -0.39641 -0.39048 -0.38460 -0.37845 -0.37802 -0.36955 -0.36702 -0.36289 -0.35375 -0.35111 -0.32772 -0.32233 -0.31993 -0.29836 -0.29078 -0.28473 -0.28219 -0.27453 -0.26673 -0.22748 -0.06496 -0.01849 0.00212 0.00925 0.01322 0.01778 0.01908 0.02165 0.02230 0.02787 0.03233 0.03604 0.03943 0.04371 0.04657 0.04933 0.05113 0.05371 0.05594 0.05800 0.06099 0.06327 0.06774 0.06992 0.07402 0.07553 0.08087 0.08231 0.08436 0.08920 0.09133 0.09459 0.09784 0.10308 0.10701 0.10901 0.11186 0.11354 0.11640 0.12047 0.12792 0.12938 0.13061 0.13251 0.13485 0.13836 0.14056 0.14159 0.14499 0.14704 0.15241 0.15479 0.15978 0.16116 0.16630 0.16903 0.17262 0.17443 0.17972 0.18166 0.18290 0.18500 0.18876 0.19129 0.19429 0.19662 0.19972 0.20077 0.20276 0.20758 0.20957 0.21049 0.21355 0.21604 0.22035 0.22163 0.22246 0.22400 0.22935 0.23217 0.23516 0.23761 0.23990 0.24186 0.24413 0.24699 0.24720 0.25083 0.25298 0.25707 0.25895 0.26109 0.26504 0.26971 0.27272 0.27584 0.27869 0.28089 0.28331 0.28577 0.28768 0.29155 0.29428 0.29800 0.29991 0.30406 0.30911 0.31084 0.31296 0.31688 0.32184 0.32289 0.33031 0.33320 0.33393 0.33992 0.34304 0.35200 0.35670 0.36111 0.36310 0.36619 0.37457 0.37493 0.38112 0.38913 0.39095 0.39756 0.40170 0.40650 0.41998 0.42330 0.43001 0.43354 0.44044 0.44218 0.45297 0.46178 0.46284 0.46815 0.47683 0.48401 0.49388 0.50500 0.50685 0.51390 0.51932 0.52736 0.53013 0.53650 0.54818 0.54940 0.56069 0.56463 0.57115 0.57448 0.57862 0.58180 0.58867 0.59059 0.59635 0.60903 0.61057 0.61770 0.62089 0.62487 0.62640 0.63136 0.63735 0.64326 0.64552 0.64915 0.65505 0.65923 0.66621 0.66740 0.67450 0.67529 0.67877 0.67931 0.68206 0.68832 0.69434 0.69603 0.70216 0.70421 0.70713 0.71224 0.71711 0.71885 0.72393 0.72895 0.73226 0.73547 0.73644 0.74249 0.74769 0.75217 0.75261 0.75427 0.76083 0.76708 0.77201 0.77353 0.78273 0.79484 0.79875 0.80678 0.80880 0.81946 0.82790 0.83303 0.84299 0.84571 0.85830 0.87002 0.88074 0.89128 0.90206 0.91352 0.92565 0.93251 0.94055 0.94851 0.96578 0.96968 0.98337 0.99139 0.99963 1.01222 1.01512 1.03216 1.04509 1.05600 1.06480 1.06900 1.08551 1.09502 1.09650 1.10892 1.11606 1.14096 1.14740 1.15227 1.16669 1.17288 1.17932 1.18787 1.19089 1.20194 1.21057 1.24108 1.24374 1.25062 1.25378 1.26849 1.27327 1.28398 1.30135 1.31778 1.32324 1.32889 1.33895 1.35513 1.35962 1.37520 1.38581 1.39479 1.39955 1.40896 1.42339 1.42983 1.43968 1.44803 1.45084 1.46166 1.46858 1.47180 1.47572 1.47836 1.48670 1.49076 1.49836 1.50486 1.51503 1.52390 1.52591 1.53019 1.53620 1.55180 1.56317 1.57303 1.57897 1.58550 1.58787 1.59370 1.59738 1.60804 1.60989 1.61535 1.62253 1.62629 1.64028 1.64374 1.64946 1.65297 1.66083 1.66439 1.67204 1.68662 1.69287 1.69687 1.70551 1.71150 1.71778 1.72114 1.72803 1.73099 1.73754 1.74669 1.74855 1.75669 1.76033 1.76266 1.77304 1.77400 1.78787 1.79349 1.80798 1.81956 1.82872 1.84107 1.84750 1.85275 1.86096 1.87265 1.88327 1.89353 1.90334 1.91322 1.91464 1.92477 1.93578 1.94618 1.96441 1.97418 1.98363 2.00322 2.00596 2.01944 2.02337 2.03269 2.04488 2.04811 2.05435 2.06413 2.07207 2.09187 2.09417 2.11091 2.11432 2.12582 2.14237 2.14810 2.15361 2.17635 2.17793 2.18205 2.19826 2.21971 2.22980 2.24290 2.25311 2.26952 2.29357 2.31207 2.32227 2.32615 2.34899 2.35034 2.37213 2.38764 2.39924 2.41194 2.42632 2.44193 2.45148 2.46367 2.46997 2.48288 2.49357 2.49748 2.50413 2.51114 2.51583 2.52274 2.53263 2.54080 2.55052 2.55361 2.55789 2.56001 2.56805 2.57662 2.57845 2.59250 2.60461 2.61257 2.61628 2.62389 2.63357 2.63819 2.64220 2.64897 2.66073 2.66347 2.67243 2.67680 2.69589 2.70316 2.70994 2.71799 2.73032 2.73600 2.74652 2.75797 2.77108 2.77295 2.78070 2.78940 2.79916 2.83454 2.83928 2.85008 2.85531 2.86798 2.87330 2.87681 2.88194 2.88657 2.89214 2.90075 2.91604 2.93268 2.93538 2.94604 2.95676 2.96449 2.98219 2.99310 3.00730 3.01215 3.02495 3.05650 3.06820 3.07869 3.08476 3.08998 3.11140 3.11891 3.12571 3.13548 3.16143 3.17016 3.20108 3.20593 3.22513 3.23026 3.23924 3.26128 3.28451 3.30988 3.31653 3.34372 3.36075 3.36738 3.36868 3.44995 3.48919 3.52189 3.53613 3.58430 3.62092 3.65700 3.66632 3.67335 3.70028 3.76786 3.76931 3.80262 3.80873 3.81739 3.83141 3.83611 3.84225 3.84622 3.85466 3.85835 3.86788 3.89876 3.92856 4.04852 4.07348 4.14382 4.15111 4.19137 4.22486 4.27259 4.28161 4.31485 4.40216 4.40861 4.53703 4.57188 4.59702 5.07084 5.08986 5.11368 5.21311 5.29246 5.39811 5.65808 5.72416 5.89062 23.54980 23.64438 23.69798 23.80759 23.82664 23.86062 23.87243 23.89264 23.91351 23.94147 23.95008 23.97630 23.98509 23.99688 23.99949 24.01826 24.20552 24.24815 25.12512 49.93038 50.01207 50.02136 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 0.105970 -0.348817 -0.445016 0.269534 0.555436 -0.128231 -0.597171 -0.590156 -0.194134 -0.403437 0.150518 -0.318473 -0.645093 -0.778016 -0.221011 0.211116 0.535352 -0.172721 -0.643523 -0.004084 0.552134 -1.183707 0.169324 0.191858 0.162851 0.155973 0.159778 0.163467 0.154552 0.160773 0.139382 0.237251 0.244946 0.226102 0.160442 0.158408 0.151030 0.152383 0.163052 0.164166 0.192358 0.196424 0.174042 0.197767 0.210880 0.206320 -0.00000 1.90674450e+00 2.20943583e+00 5.33511987e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8465 5.6158 1.3561 7.5409 -148.6668 -132.9657 -129.2118 -20.6814 4.3814 -7.9731 -11.7187 3.9824 7.7363 -20.6814 4.3814 -7.9731 232.3826 20.5351 21.6294 28.4751 118.3352 -8.8450 -24.9508 5.9039 -1.0971 18.8059 -12418.9498 -1644.3521 -1145.5197 -403.7416 -82.2042 -104.2807 -36.8650 -106.4858 -1.7950 -2368.7487 -2012.8599 -490.3883 -121.3218 20.3177 20.1758 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -964.3842634 4.615E-9 3.644E-6 -7.5507438,0.28254,7.2682038,15.073852,6.001875,4.7801791 C01 [X(C19H24O3)] -1.836186 2.3250223 -0.1568716 -0.000013416 -0.000006851 -0.000004641 -0.000004336 0.000001044 -0.000002402 0.000000015 -0.000005394 0.000002803 -0.000001085 0.000010875 0.000005503 -0.000002751 -0.000008113 0.000000623 0.000006117 0.000004778 -0.000006022 -0.000001454 0.000002951 -0.000003229 0.000002777 -0.000005674 0.000005443 -0.000000530 0.000002026 -0.000000362 0.000012060 0.000001026 0.000005683 -0.000001198 0.000001858 0.000000176 0.000007619 0.000003051 0.000005063 0.000000441 -0.000001081 -0.000001328 0.000003060 0.000003108 -0.000003759 0.000001067 0.000002510 -0.000000411 -0.000009925 0.000007301 0.000005937 0.000010593 -0.000008137 -0.000007023 -0.000001030 0.000003395 0.000000226 0.000006147 -0.000005720 0.000004027 -0.000009054 -0.000001040 0.000004868 0.000000865 -0.000000906 0.000003057 -0.000000799 -0.000001268 -0.000001226 0.000001153 0.000000757 -0.000001541 -0.000004157 -0.000000736 -0.000000581 -0.000001611 -0.000000801 -0.000000327 -0.000000760 -0.000001470 0.000000858 0.000000715 -0.000000601 -0.000000171 0.000002438 0.000001053 -0.000003003 -0.000000259 0.000001937 -0.000001990 -0.000000049 -0.000000914 -0.000003153 0.000000382 0.000001431 -0.000002145 0.000000446 -0.000002364 -0.000000259 -0.000001264 0.000000588 0.000000931 -0.000000715 -0.000003352 0.000000267 -0.000000638 0.000001120 -0.000001695 0.000000110 0.000001459 0.000000233 0.000001129 0.000001649 -0.000001629 -0.000001883 -0.000000882 0.000001204 -0.000000288 0.000000902 0.000000899 -0.000002107 0.000000834 -0.000000888 -0.000002265 0.000001369 -0.000000925 -0.000001205 -0.000000918 -0.000002186 0.000000474 -0.000000373 -0.000000002 0.000001525 0.000000319 0.000001605 0.000001362 0.000000033 0.000001750 0.000002287 -0.000000778 -0.000000257 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:.4171,.1837,.1988;-.8847,-1.103,1.5189;4.48,-2.0504,.3914;-2.6736,-1.1289,-1.1091;-3.2879,-.2367,-.059;-1.8125,-.0471,-.4361;-2.4553,-2.589,-.7642;-2.9799,-.9032,-2.5777;-4.2549,.8406,-.3661;-.7631,-.3927,.5346;-5.3273,1.1893,.3632;1.5508,-.0823,1.0687;-6.2267,2.3163,-.0779;-5.7495,.5311,1.6507;2.1553,-1.4729,.8622;2.6432,.8948,.6969;3.8017,.255,.4338;3.6089,-1.197,.536;2.3624,2.3529,.686;5.1414,.8489,.0848;5.3883,.8493,-1.3579;5.5776,.8464,-2.547;-3.4114,-.7282,.8989;-1.572,.7999,-1.0662;-3.3404,-3.1646,-1.0529;-2.2818,-2.7448,.3003;-1.5992,-2.9912,-1.3157;-2.1927,-1.3463,-3.1953;-3.0549,.1539,-2.8354;-3.926,-1.3872,-2.8412;-4.0633,1.3996,-1.2784;1.2326,.0838,2.1003;1.6859,-1.9818,.0165;2.0723,-2.1202,1.736;-7.2544,1.9598,-.2164;-6.2701,3.0988,.6892;-5.8905,2.7696,-1.0133;-5.0981,-.2857,1.9612;-5.7796,1.2699,2.4601;-6.7675,.1354,1.5546;1.933,2.6571,1.6465;1.6109,2.5776,-.0781;3.2527,2.9483,.4851;5.2154,1.8708,.4646;5.9262,.2654,.5778;5.7483,.8443,-3.5995; Gaussian 16 GINC-HAMILTON31 ALCAMI Optimization Prallethrin_RR CONF66 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:.4171,.1837,.1988;-.8847,-1.103,1.5189;4.48,-2.0504,.3914;-2.6736,-1.1289,-1.1091;-3.2879,-.2367,-.059;-1.8125,-.0471,-.4361;-2.4553,-2.589,-.7642;-2.9799,-.9032,-2.5777;-4.2549,.8406,-.3661;-.7631,-.3927,.5346;-5.3273,1.1893,.3632;1.5508,-.0823,1.0687;-6.2267,2.3163,-.0779;-5.7495,.5311,1.6507;2.1553,-1.4729,.8622;2.6432,.8948,.6969;3.8017,.255,.4338;3.6089,-1.197,.536;2.3624,2.3529,.686;5.1414,.8489,.0848;5.3883,.8493,-1.3579;5.5776,.8464,-2.547;-3.4114,-.7282,.8989;-1.572,.7999,-1.0662;-3.3404,-3.1646,-1.0529;-2.2818,-2.7448,.3003;-1.5992,-2.9912,-1.3157;-2.1927,-1.3463,-3.1953;-3.0549,.1539,-2.8354;-3.926,-1.3872,-2.8412;-4.0633,1.3996,-1.2784;1.2326,.0838,2.1003;1.6859,-1.9818,.0165;2.0723,-2.1202,1.736;-7.2544,1.9598,-.2164;-6.2701,3.0988,.6892;-5.8905,2.7696,-1.0133;-5.0981,-.2857,1.9612;-5.7796,1.2699,2.4601;-6.7675,.1354,1.5546;1.933,2.6571,1.6465;1.6109,2.5776,-.0781;3.2527,2.9483,.4851;5.2154,1.8708,.4646;5.9262,.2654,.5778;5.7483,.8443,-3.5995; Optimization Prallethrin_RR CONF66 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 1.3557 1.4535 1.2199 1.2279 1.5087 1.5378 1.5161 1.5171 1.5345 1.4798 1.0837 1.4707 1.0827 1.0946 1.0897 1.0949 1.0943 1.0907 1.0949 1.343 1.0869 1.5078 1.5063 1.5304 1.5121 1.0922 1.0966 1.0966 1.0924 1.09 1.0964 1.0963 1.5151 1.0929 1.0906 1.3493 1.4849 1.4683 1.5065 1.0952 1.095 1.0897 1.4637 1.0927 1.0951 1.204 1.0663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 45 116.9328 118.0241 120.2376 119.8249 115.601 113.1142 123.5151 113.1651 119.1662 112.5059 116.0482 121.5378 114.8357 119.66 116.9525 114.1678 109.2688 112.5116 110.5939 108.131 107.8357 108.3612 109.9317 112.7526 109.9801 107.9731 107.8701 108.1873 126.7392 115.6827 117.578 122.2933 110.9643 126.7411 120.7654 125.0641 114.1705 113.1795 107.341 108.0697 105.5823 112.378 110.1521 110.6689 110.626 112.1538 106.4505 108.3695 108.3664 113.7922 110.1365 110.0672 108.1203 108.0251 106.4061 104.0396 110.9739 113.6429 109.2847 110.7094 108.1145 111.2103 119.9797 128.7975 110.0398 128.4464 121.5133 125.4059 125.8699 108.7223 109.9071 109.6597 112.5421 106.6127 109.2776 108.6584 112.2351 110.3883 108.8455 109.3247 108.8458 107.0518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 179.3251 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1613 180.0618 180.0181 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 0.0868 -179.5215 76.7847 -167.1227 -48.3381 -142.3774 6.521 3.2094 152.1079 0.5717 144.9967 -140.3642 4.0608 90.7049 -29.4098 -150.742 160.9346 40.8198 -80.5123 -57.2301 -177.3449 61.323 158.0901 37.5589 -83.2794 88.7679 -31.7633 -152.6017 -54.7595 -175.2907 63.871 134.6402 -10.256 -6.2181 -151.1143 141.9897 -38.13 -145.6257 34.2546 -6.0993 173.781 128.0939 -51.4928 -162.3646 18.0486 -16.5479 163.8653 179.9384 -0.1418 0.0601 179.9799 121.0642 -121.2002 -0.0851 -58.864 58.8717 179.9868 -0.2077 121.3724 -121.6129 179.7168 -58.7031 58.3117 123.3797 5.9638 -116.1302 6.2498 -111.1661 126.74 -113.8564 128.7277 6.6338 -126.7061 54.4658 -5.6975 175.4745 115.8602 -62.9679 174.4816 -5.042 -66.9379 113.5385 52.0374 -127.4861 2.5443 -177.2045 -178.7582 1.4929 53.0546 -63.8347 175.0929 -125.5435 117.5672 -3.5052 -177.8015 1.7193 1.9678 -178.5114 -98.0545 24.1767 141.3968 82.2222 -155.5466 -38.3265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00090 0.00116 0.00117 0.00168 0.00171 0.00188 0.00232 0.00265 0.00300 0.00752 0.00852 0.01361 0.01451 0.01489 0.01806 0.01892 0.01934 0.02113 0.02364 0.02521 0.02597 0.02898 0.02998 0.03474 0.03721 0.03975 0.04065 0.04369 0.04419 0.04558 0.04574 0.04652 0.04738 0.05264 0.05307 0.05432 0.05548 0.05552 0.05750 0.05833 0.05868 0.06032 0.06296 0.06428 0.06448 0.06638 0.06840 0.08618 0.08802 0.09556 0.09773 0.11874 0.11951 0.12055 0.12128 0.12215 0.12438 0.12981 0.13203 0.13330 0.13665 0.13771 0.13980 0.14131 0.14207 0.14246 0.14414 0.14635 0.14778 0.15532 0.16013 0.16178 0.17086 0.17355 0.17707 0.17872 0.18805 0.19739 0.20048 0.20420 0.21204 0.21234 0.22420 0.22731 0.23375 0.23813 0.25544 0.26152 0.27356 0.27654 0.28804 0.30069 0.31223 0.31486 0.31695 0.31834 0.32035 0.32315 0.32381 0.32427 0.32666 0.32796 0.32819 0.32913 0.33020 0.33235 0.33397 0.33472 0.33560 0.33612 0.33718 0.34046 0.34070 0.34276 0.34338 0.34429 0.34481 0.34729 0.34866 0.35088 0.35146 0.35635 0.35649 0.38127 0.39280 0.40279 0.43747 0.54970 0.61411 0.73769 0.78012 1.07700 Angle between quadratic step and forces= 76.52 degrees. 1 2 0.00050263 0.00000017 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.56182 2.74681 2.30523 2.32045 2.85101 2.90598 2.86495 2.86686 2.89977 2.79641 2.04797 2.77929 2.04601 2.06844 2.05928 2.06902 2.06785 2.06111 2.06904 2.53793 2.05403 2.84936 2.84653 2.89195 2.85739 2.06396 2.07225 2.07236 2.06439 2.05971 2.07184 2.07179 2.86307 2.06535 2.06098 2.54981 2.80599 2.77472 2.84682 2.06966 2.06916 2.05932 2.76603 2.06492 2.06945 2.27526 2.01497 2.04086 2.05991 2.09854 2.09134 2.01762 1.97421 2.15575 1.97510 2.07984 1.96360 2.02542 2.12124 2.00426 2.08846 2.04121 1.99260 1.90710 1.96370 1.93023 1.88724 1.88209 1.89126 1.91867 1.96790 1.91952 1.88449 1.88269 1.88822 2.21202 2.01904 2.05212 2.13442 1.93669 2.21205 2.10775 2.18278 1.99265 1.97535 1.87345 1.88617 1.84276 1.96137 1.92252 1.93154 1.93079 1.95745 1.85791 1.89141 1.89135 1.98605 1.92225 1.92103 1.88705 1.88539 1.85714 1.81583 1.93686 1.98344 1.90738 1.93224 1.88695 1.94099 2.09404 2.24794 1.92056 2.24181 2.12081 2.18875 2.19684 1.89756 1.91824 1.91392 1.96423 1.86074 1.90725 1.89645 1.95887 1.92664 1.89971 1.90808 1.89972 1.86841 3.12981 3.14441 3.14267 3.14191 0.00151 -3.13324 1.34015 -2.91684 -0.84366 -2.48495 0.11381 0.05602 2.65478 0.00998 2.53067 -2.44982 0.07087 1.58310 -0.51330 -2.63094 2.80884 0.71244 -1.40521 -0.99885 -3.09525 1.07029 2.75919 0.65553 -1.45350 1.54929 -0.55437 -2.66340 -0.95573 -3.05940 1.11476 2.34992 -0.17900 -0.10853 -2.63744 2.47819 -0.66549 -2.54165 0.59786 -0.10645 3.03305 2.23566 -0.89872 -2.83380 0.31501 -0.28882 2.85999 3.14052 -0.00247 0.00105 3.14124 2.11297 -2.11534 -0.00149 -1.02737 1.02750 3.14136 -0.00362 2.11835 -2.12255 3.13665 -1.02456 1.01773 2.15338 0.10409 -2.02685 0.10908 -1.94021 2.21203 -1.98717 2.24672 0.11578 -2.21144 0.95061 -0.09944 3.06261 2.02214 -1.09900 3.04528 -0.08800 -1.16829 1.98162 0.90822 -2.22505 0.04441 -3.09280 -3.11992 0.02606 0.92598 -1.11413 3.05595 -2.19115 2.05194 -0.06118 -3.10322 0.03001 0.03435 -3.11561 -1.71137 0.42196 2.46784 1.43505 -2.71480 -0.66892 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00009 -0.00001 -0.00001 -0.00004 0.00004 -0.00000 -0.00003 -0.00001 0.00000 -0.00005 -0.00003 0.00002 -0.00002 0.00005 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00007 -0.00004 0.00005 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00009 -0.00007 0.00001 -0.00001 0.00004 -0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00001 -0.00000 -0.00011 -0.00008 0.00022 0.00024 0.00025 -0.00006 0.00002 -0.00001 0.00006 0.00005 0.00003 0.00016 0.00014 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00008 -0.00007 -0.00008 -0.00044 -0.00042 -0.00044 -0.00048 -0.00046 -0.00048 -0.00040 -0.00037 -0.00040 0.00001 -0.00008 0.00007 -0.00002 0.00036 0.00030 0.00035 0.00029 0.00028 0.00022 -0.00034 -0.00030 -0.00035 -0.00031 -0.00029 -0.00025 -0.00006 -0.00001 -0.00000 0.00005 -0.00021 -0.00021 -0.00021 -0.00025 -0.00025 -0.00025 -0.00058 -0.00058 -0.00059 -0.00054 -0.00053 -0.00055 0.00039 0.00048 0.00048 0.00035 0.00044 0.00044 0.00038 0.00047 0.00048 -0.00029 -0.00039 -0.00027 -0.00036 -0.00031 -0.00040 -0.00030 -0.00032 -0.00041 -0.00044 -0.00041 -0.00043 0.00006 0.00011 0.00017 0.00022 -0.00091 -0.00091 -0.00080 -0.00103 -0.00102 -0.00091 0.00015 0.00017 0.00010 0.00013 -0.00003 -0.00003 -0.00004 0.00003 0.00003 0.00002 -0.00004 0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00009 -0.00001 -0.00001 -0.00004 0.00004 -0.00000 -0.00003 -0.00001 0.00000 -0.00005 -0.00003 0.00002 -0.00002 0.00005 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00007 -0.00004 0.00005 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00009 -0.00007 0.00001 -0.00001 0.00004 -0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00001 -0.00000 -0.00011 -0.00008 0.00022 0.00024 0.00025 -0.00006 0.00002 -0.00001 0.00006 0.00005 0.00003 0.00016 0.00014 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00008 -0.00007 -0.00008 -0.00044 -0.00042 -0.00044 -0.00048 -0.00046 -0.00048 -0.00040 -0.00037 -0.00040 0.00001 -0.00008 0.00007 -0.00002 0.00036 0.00030 0.00035 0.00029 0.00028 0.00022 -0.00034 -0.00030 -0.00035 -0.00031 -0.00029 -0.00025 -0.00006 -0.00001 -0.00000 0.00005 -0.00021 -0.00021 -0.00021 -0.00025 -0.00025 -0.00025 -0.00058 -0.00058 -0.00059 -0.00054 -0.00053 -0.00055 0.00039 0.00048 0.00048 0.00035 0.00044 0.00044 0.00038 0.00047 0.00048 -0.00029 -0.00039 -0.00027 -0.00036 -0.00031 -0.00040 -0.00030 -0.00032 -0.00041 -0.00044 -0.00041 -0.00043 0.00006 0.00011 0.00017 0.00022 -0.00091 -0.00091 -0.00080 -0.00103 -0.00102 -0.00091 0.00015 0.00017 0.00010 0.00013 -0.00003 -0.00003 -0.00004 0.00003 0.00003 0.00002 2.56178 2.74683 2.30523 2.32046 2.85100 2.90597 2.86496 2.86685 2.89979 2.79642 2.04797 2.77931 2.04600 2.06845 2.05929 2.06902 2.06786 2.06112 2.06905 2.53793 2.05404 2.84936 2.84653 2.89194 2.85736 2.06396 2.07225 2.07237 2.06439 2.05972 2.07184 2.07179 2.86307 2.06536 2.06097 2.54983 2.80598 2.77471 2.84680 2.06965 2.06918 2.05932 2.76604 2.06492 2.06945 2.27526 2.01498 2.04090 2.05989 2.09863 2.09133 2.01761 1.97417 2.15579 1.97510 2.07981 1.96359 2.02542 2.12119 2.00424 2.08848 2.04118 1.99265 1.90710 1.96371 1.93023 1.88723 1.88209 1.89125 1.91867 1.96791 1.91955 1.88446 1.88268 1.88822 2.21202 2.01904 2.05212 2.13445 1.93668 2.21203 2.10775 2.18279 1.99264 1.97537 1.87348 1.88618 1.84275 1.96134 1.92251 1.93154 1.93078 1.95745 1.85791 1.89141 1.89135 1.98607 1.92225 1.92103 1.88704 1.88539 1.85712 1.81582 1.93679 1.98352 1.90733 1.93230 1.88695 1.94098 2.09406 2.24793 1.92055 2.24178 2.12085 2.18873 2.19687 1.89755 1.91833 1.91385 1.96424 1.86073 1.90729 1.89640 1.95889 1.92665 1.89973 1.90806 1.89971 1.86839 3.12982 3.14445 3.14266 3.14191 0.00140 -3.13332 1.34037 -2.91660 -0.84341 -2.48501 0.11383 0.05600 2.65484 0.01003 2.53070 -2.44966 0.07101 1.58310 -0.51329 -2.63094 2.80885 0.71246 -1.40519 -0.99893 -3.09533 1.07021 2.75875 0.65511 -1.45394 1.54881 -0.55483 -2.66388 -0.95613 -3.05977 1.11436 2.34993 -0.17908 -0.10846 -2.63747 2.47855 -0.66520 -2.54130 0.59814 -0.10617 3.03328 2.23533 -0.89902 -2.83415 0.31469 -0.28910 2.85974 3.14046 -0.00249 0.00105 3.14129 2.11276 -2.11555 -0.00170 -1.02762 1.02725 3.14111 -0.00421 2.11777 -2.12314 3.13611 -1.02510 1.01718 2.15377 0.10457 -2.02637 0.10943 -1.93977 2.21247 -1.98679 2.24719 0.11626 -2.21173 0.95022 -0.09971 3.06225 2.02183 -1.09940 3.04498 -0.08832 -1.16870 1.98119 0.90782 -2.22548 0.04447 -3.09269 -3.11975 0.02627 0.92506 -1.11503 3.05515 -2.19217 2.05091 -0.06209 -3.10307 0.03018 0.03445 -3.11548 -1.71140 0.42194 2.46780 1.43507 -2.71477 -0.66891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.003054 0.000503 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.303751e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1724.8039861600 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 -0.0447877047 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.256751 0.000000 4.640623 5.563125 0.000000 3.603592 3.179140 7.367059 0.000000 3.737627 3.002572 7.989463 1.508691 0.000000 2.329719 2.407832 6.655346 1.537780 1.534492 0.000000 4.106823 3.144396 7.051460 1.516066 2.593054 2.642393 0.000000 4.519975 4.605606 8.110554 1.517078 2.623528 2.585038 2.530962 0.000000 4.751604 4.323024 9.231937 2.632753 1.479796 2.599561 3.893429 3.091529 0.000000 1.355655 1.219876 5.500705 2.625610 2.598333 1.470739 3.061733 3.855062 3.811156 0.000000 5.834059 5.130979 10.328551 3.818950 2.524100 3.810651 4.878046 4.305609 1.343013 4.833678 0.000000 1.453549 2.678868 3.593350 4.866595 4.970754 3.684799 5.068734 5.873478 6.051138 2.394927 7.030159 0.000000 6.983114 6.540478 11.572388 5.055439 3.892886 5.019787 6.225454 5.211145 2.479694 6.129014 1.507816 8.219311 0.000000 6.344731 5.133630 10.625075 4.453492 3.093917 4.493166 5.139909 5.254264 2.529247 5.192666 1.506321 7.349138 2.530307 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8.839788 7.314720 8.584615 8.636288 9.694032 6.554645 10.858264 4.634942 11.777008 11.541395 4.557765 3.429252 2.465921 3.307608 3.948979 1.463723 0.000000 5.883023 7.879940 4.269733 8.605331 9.271466 7.737513 8.916737 8.734628 10.071474 7.157949 11.291801 5.491006 12.149024 12.084056 5.358502 4.374445 3.519761 4.189983 4.801993 2.667691 1.204014 0.000000 3.997333 2.628448 8.017386 2.176470 1.083739 2.191407 2.672550 3.507644 2.184663 2.694192 2.763103 5.006907 4.260179 2.760087 5.616391 6.271586 7.294553 7.045268 6.547850 8.734990 9.220374 9.754769 0.000000 2.436460 3.282662 6.846532 2.221628 2.243427 1.082701 3.515117 2.677250 2.772999 2.153876 4.036966 3.884318 4.994202 4.990501 4.772526 4.570044 5.605614 5.778972 4.578317 6.811560 6.966572 7.301534 3.095125 0.000000 5.186216 4.110283 8.030294 2.142845 3.092443 3.526159 1.094574 2.751118 4.165207 4.104407 4.990952 6.158403 6.270650 5.174079 6.060714 7.439368 8.056844 7.395195 8.123276 9.452185 9.612182 9.892020 3.122568 4.341038 0.000000 3.983798 2.476345 6.797916 2.179685 2.726195 2.835541 1.089723 3.487339 4.146325 2.809601 4.975606 4.729530 6.428065 4.957871 4.649883 6.136767 6.784167 6.095212 6.906763 8.250162 8.631165 9.098044 2.387679 3.864718 1.768602 0.000000 4.054524 3.479979 6.383987 2.159846 3.466709 3.080103 1.094879 2.803297 4.757772 3.297681 5.847571 4.906076 7.149464 6.199265 4.598307 6.095023 6.539667 5.811360 6.946890 7.883100 7.973421 8.231044 3.648190 3.799378 1.769457 1.771422 0.000000 4.546677 4.898335 7.608219 2.151923 3.502425 3.073444 2.742939 1.094260 4.127860 4.106779 5.377575 5.813240 6.277394 6.297553 5.948485 6.599834 7.187955 6.899535 7.035396 8.328715 8.103557 8.099784 4.316229 3.086214 3.035381 3.766054 2.567303 0.000000 4.611088 5.024843 8.487974 2.184268 2.813330 2.709350 3.488962 1.090692 2.829937 4.111955 4.057921 6.042395 4.726460 5.246665 6.592789 6.744957 7.596723 7.589320 6.825130 8.728733 8.599658 8.665107 3.853554 2.397178 3.777712 4.339661 3.784201 1.767364 0.000000 5.529207 5.323568 9.030507 2.153007 3.077559 3.470937 2.814473 1.094890 3.346195 4.731734 4.344000 6.854627 5.161842 5.213610 7.120727 7.802582 8.552138 8.259333 8.122367 9.786734 9.693191 9.767047 3.832414 3.670907 2.588439 3.796767 3.211546 1.769601 1.770272 0.000000 4.871764 4.918422 9.363631 2.890223 2.182984 2.805019 4.331166 2.857478 1.086948 4.170208 2.082492 6.262806 2.638500 3.489535 7.176637 7.009517 8.130111 8.300419 6.786486 9.321389 9.467905 9.739754 3.113365 2.571212 4.626574 4.779341 5.035083 3.835846 2.234455 3.198060 0.000000 2.071365 2.495907 4.245002 5.198935 5.019953 3.965230 5.380466 6.372039 6.063682 2.580900 6.875471 1.092202 8.085144 7.010891 2.192622 2.148757 3.067012 3.120001 2.902664 4.463896 5.460299 6.407640 4.865079 4.290107 6.434804 4.857143 5.398429 6.466930 6.538229 7.293369 6.418180 0.000000 2.516537 3.104469 2.819912 4.582526 5.271612 4.023362 4.257660 5.446375 6.588272 2.965030 7.704670 2.175748 9.005114 8.016949 1.092938 3.107182 3.107069 2.140959 4.437956 4.467452 4.859177 5.451216 5.322830 4.418633 5.273183 4.050357 3.685831 5.075763 5.930442 6.325641 6.794420 2.968914 0.000000 3.226521 3.134564 2.758565 5.621404 5.958246 4.909923 5.193226 6.753765 7.295024 3.530802 8.221369 2.206837 9.583568 8.259363 1.090621 3.239729 3.213699 2.157209 4.603751 4.578341 5.420866 6.279489 5.719127 5.446062 6.177859 4.627024 4.852947 6.565589 7.235812 7.580726 7.688957 2.386409 1.767818 0.000000 7.885335 7.277686 12.415564 5.596538 4.536808 5.804273 6.634996 5.660777 3.205046 6.945187 2.154818 9.129799 1.096587 2.791324 10.074205 9.996546 11.205601 11.337698 9.667025 12.449165 12.742609 13.089420 4.820595 5.861503 6.502173 6.864925 7.596179 6.739820 5.268394 5.400946 3.409538 8.995315 9.773442 10.365545 0.000000 7.311376 6.880817 11.923344 5.834586 4.536379 5.570660 7.001141 6.124897 3.205372 6.522394 2.154327 8.451599 1.096648 2.790750 9.587378 9.181740 10.468639 10.773688 8.664641 11.646899 12.048603 12.486587 4.781436 5.517080 7.130749 7.085583 7.932487 7.174487 5.606435 6.171094 3.410063 8.208039 9.463797 9.895856 1.756771 0.000000 6.924015 6.816676 11.521832 5.055319 4.089251 4.989657 6.370023 4.940521 2.610625 6.219887 2.170067 8.236599 1.092428 3.482412 9.287190 8.903054 10.117109 10.410284 8.436356 11.251649 11.446327 11.729030 4.694384 4.746806 6.459001 6.719896 7.189794 5.947719 4.266405 4.947640 2.299114 8.224795 9.002177 9.740351 1.775092 1.775107 0.000000 5.808873 4.314614 9.864919 4.001994 2.713021 4.074103 4.440411 5.046734 2.719495 4.564937 2.186707 6.711574 3.493127 1.089953 7.431616 7.932167 9.046003 8.869797 8.015375 10.471633 11.057485 11.643697 2.041872 4.772461 4.523495 4.091131 5.504502 6.012953 5.232063 5.064563 3.795473 6.342960 7.258184 7.404699 3.799167 3.800810 4.337061 0.000000 6.685198 5.520549 10.980074 5.304840 3.850281 5.085249 6.028149 6.159608 3.239871 5.624704 2.146649 7.582806 2.781446 1.096369 8.546306 8.613541 9.845620 9.896072 8.403091 11.184269 11.809985 12.419216 3.469649 5.509935 6.160821 5.746104 7.063238 7.189889 6.059003 6.212894 4.115684 7.120899 8.501715 8.583033 3.132837 2.592584 3.784971 1.770123 0.000000 7.311510 6.011787 11.516729 5.045202 3.853564 5.342972 5.603055 5.700939 3.240307 6.113265 2.145755 8.335287 2.777396 1.096344 9.092978 9.480145 10.629053 10.511058 9.435344 12.020445 12.520173 13.028057 3.526931 5.856870 5.425284 5.476344 6.687685 6.759140 5.749376 5.451182 4.115420 8.018818 8.849199 9.124758 2.588808 3.126971 3.781806 1.769037 1.755844 0.000000 3.242120 4.700490 5.497524 6.568707 6.208087 5.067422 7.251919 7.393011 6.755771 4.219785 7.517545 2.825625 8.346869 7.971299 4.209720 2.124097 3.276079 4.347003 1.095216 4.000311 4.922774 5.843533 6.370373 4.805495 8.305893 6.982681 7.290683 7.516100 7.157689 8.415697 6.789075 2.705313 4.923208 4.780142 9.400277 8.270574 8.264096 7.628577 7.878484 9.059019 0.000000 2.689313 4.724966 5.465321 5.758300 5.649652 4.328635 6.610474 6.280127 6.124379 3.851477 7.089520 2.897160 7.841972 7.832827 4.193653 2.120789 3.233508 4.314694 1.094955 3.934375 4.346652 4.982672 6.091478 3.777237 7.644504 6.604871 6.545797 6.291380 5.936925 7.349292 5.918197 3.332785 4.561009 5.056904 8.887926 7.935433 7.562006 7.574134 7.922896 8.878490 1.756170 0.000000 3.970567 5.882177 5.147993 7.367879 7.295130 5.956283 8.050053 7.941052 7.844154 5.224089 8.759297 3.524396 9.517083 9.393693 4.570928 2.152449 2.749158 4.160915 1.089747 2.852218 3.516172 4.360814 7.622168 5.504514 9.121496 7.942052 7.877869 7.851189 7.656380 9.021897 7.683208 3.859416 5.194288 5.352314 10.576787 9.526163 9.266938 9.075930 9.396789 10.462303 1.781884 1.774812 0.000000 5.093206 6.867793 3.990215 8.585495 8.776177 7.340404 8.957632 9.171370 9.562318 6.393010 10.565214 4.196275 11.463610 11.109979 4.549988 2.760920 2.147192 3.463720 2.901935 1.092706 2.096439 3.201578 9.020229 7.039822 10.042899 8.805611 8.558435 8.867060 9.068412 10.252247 9.452734 4.661717 5.244121 5.236723 12.488725 11.553156 11.239869 10.642266 11.190760 12.156852 3.576214 3.712995 2.239143 0.000000 5.522731 7.010477 2.736695 8.873878 9.249673 7.811120 8.955332 9.520583 10.240888 6.721701 11.293396 4.416549 12.342125 11.727921 4.161991 3.344886 2.129440 2.740504 4.131547 1.095105 2.092201 3.197378 9.395755 7.694880 10.014702 8.746980 8.415597 9.096738 9.608472 10.558733 10.223560 4.937675 4.831699 4.678163 13.312762 12.521558 12.183496 11.124365 11.898617 12.731843 4.775725 4.939376 3.788640 1.759276 0.000000 6.579173 8.601551 5.090732 9.001295 9.765018 8.244282 9.334089 8.959874 10.512766 7.811467 11.768228 6.345851 12.568544 12.643666 6.179417 5.301221 4.517075 5.083895 5.666156 3.733963 2.270289 1.066277 10.325095 7.746389 10.254806 9.621452 8.597228 8.247511 8.863259 9.957262 10.097677 7.311450 6.129053 7.125221 13.481849 12.958291 12.077159 12.240975 13.030433 13.554033 6.735191 5.702828 5.228640 4.225462 4.220974 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:-.54,.2342,-.1811;.7432,-.8806,-1.6656;-4.6684,-1.8034,-.7643;2.4832,-1.3679,.9501;3.1444,-.3478,.0566;1.6694,-.1672,.4394;2.2243,-2.75,.3835;2.7704,-1.3791,2.4397;4.1398,.6362,.5369;.6269,-.3247,-.586;5.2357,1.0548,-.117;-1.666,.1429,-1.0957;6.1628,2.0698,.5025;5.6595,.5861,-1.4844;-2.3184,-1.2413,-1.1117;-2.7329,1.089,-.5929;-3.9158,.4569,-.4454;-3.768,-.9684,-.7657;-2.4057,2.5179,-.3558;-5.2419,1.0364,-.0268;-5.5142,.8257,1.3958;-5.7247,.6483,2.5679;3.2691,-.6917,-.9636;1.445,.5818,1.1883;3.0853,-3.393,.5921;2.0649,-2.7359,-.6944;1.3461,-3.2018,.8561;1.9585,-1.8836,2.9724;2.8747,-.3767,2.8568;3.6957,-1.9298,2.6382;3.9501,1.0561,1.5213;-1.3243,.453,-2.0857;-1.8807,-1.8889,-.3478;-2.2406,-1.7504,-2.0731;7.1759,1.6612,.5979;6.2449,2.958,-.1354;5.8248,2.3867,1.4918;4.9877,-.151,-1.9243;5.7276,1.4381,-2.171;6.6623,.1456,-1.437;-1.9498,2.9499,-1.253;-1.6612,2.5976,.4431;-3.2799,3.1061,-.0777;-5.2763,2.1062,-.247;-6.036,.5623,-.6131;-5.9141,.4919,3.6056; 0.5523461 0.1090739 0.1060675 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= 1.74D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.59D-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= 634 632 632 634 634 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.384263393369 -964.384263393 1 9.601091639642e+02 -5.694219442087e+03 2.044949205472e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414719994 LenY= 1414296844 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= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 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 5.70D+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= 3.43D+01 1.17D+00. 138 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 5.61D-01 8.35D-02. 138 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 1.74D-03 4.29D-03. 138 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 4.50D-06 1.51D-04. 111 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 7.84D-09 8.73D-06. 39 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 1.14D-11 3.93D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.46D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 843 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 335.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.206 39.732 315.143 -24.077 -2.032 308.847 367.251 41.719 314.866 -25.602 -4.858 321.652 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT99560.100S Thu Sep 5 07:34:33 2024 -19.17722 -19.12432 -19.12213 -10.31383 -10.27019 -10.24628 -10.21370 -10.20309 -10.19891 -10.19476 -10.18757 -10.18432 -10.18432 -10.17949 -10.17591 -10.17014 -10.16741 -10.16100 -10.15647 -10.15556 -10.15502 -10.15494 -1.11675 -1.05305 -1.03082 -0.88563 -0.87682 -0.80751 -0.80536 -0.76347 -0.74926 -0.73601 -0.71503 -0.69144 -0.68654 -0.68486 -0.67817 -0.63268 -0.58137 -0.56485 -0.55573 -0.54248 -0.53566 -0.52120 -0.50475 -0.49706 -0.48417 -0.47343 -0.46797 -0.46682 -0.46602 -0.44913 -0.44464 -0.43034 -0.42907 -0.42416 -0.41980 -0.41213 -0.41160 -0.40353 -0.39756 -0.39641 -0.39048 -0.38460 -0.37845 -0.37802 -0.36955 -0.36702 -0.36289 -0.35375 -0.35111 -0.32772 -0.32233 -0.31993 -0.29836 -0.29078 -0.28473 -0.28219 -0.27453 -0.26673 -0.22748 -0.06496 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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 0.105971 -0.348817 -0.445016 0.269534 0.555436 -0.128231 -0.597171 -0.590156 -0.194134 -0.403437 0.150518 -0.318473 -0.645093 -0.778016 -0.221011 0.211116 0.535352 -0.172721 -0.643523 -0.004084 0.552134 -1.183708 0.169324 0.191858 0.162851 0.155973 0.159778 0.163467 0.154552 0.160773 0.139382 0.237251 0.244946 0.226102 0.160442 0.158408 0.151030 0.152383 0.163052 0.164166 0.192358 0.196424 0.174042 0.197767 0.210880 0.206320 -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 0.105971 -0.348817 -0.445016 0.269534 0.724760 0.063627 -0.118568 -0.111364 -0.054752 -0.403437 0.150518 -0.081223 -0.175213 -0.298414 0.250037 0.211116 0.535352 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Gaussian 16 5-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:.4171,.1837,.1988;-.8847,-1.103,1.5189;4.48,-2.0504,.3914;-2.6736,-1.1289,-1.1091;-3.2879,-.2367,-.059;-1.8125,-.0471,-.4361;-2.4553,-2.589,-.7642;-2.9799,-.9032,-2.5777;-4.2549,.8406,-.3661;-.7631,-.3927,.5346;-5.3273,1.1893,.3632;1.5508,-.0823,1.0687;-6.2267,2.3163,-.0779;-5.7495,.5311,1.6507;2.1553,-1.4729,.8622;2.6432,.8948,.6969;3.8017,.255,.4338;3.6089,-1.197,.536;2.3624,2.3529,.686;5.1414,.8489,.0848;5.3883,.8493,-1.3579;5.5776,.8464,-2.547;-3.4114,-.7282,.8989;-1.572,.7999,-1.0662;-3.3404,-3.1646,-1.0529;-2.2818,-2.7448,.3003;-1.5992,-2.9912,-1.3157;-2.1927,-1.3463,-3.1953;-3.0549,.1539,-2.8354;-3.926,-1.3872,-2.8412;-4.0633,1.3996,-1.2784;1.2326,.0838,2.1003;1.6859,-1.9818,.0165;2.0723,-2.1202,1.736;-7.2544,1.9598,-.2164;-6.2701,3.0988,.6892;-5.8905,2.7696,-1.0133;-5.0981,-.2857,1.9612;-5.7796,1.2699,2.4601;-6.7675,.1354,1.5546;1.933,2.6571,1.6465;1.6109,2.5776,-.0781;3.2527,2.9483,.4851;5.2154,1.8708,.4646;5.9262,.2654,.5778;5.7483,.8443,-3.5995; 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 CONF66 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 1724.8039861600 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 -0.0447877047 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256751 0.000000 4.640623 5.563125 0.000000 3.603592 3.179140 7.367059 0.000000 3.737627 3.002572 7.989463 1.508691 0.000000 2.329719 2.407832 6.655346 1.537780 1.534492 0.000000 4.106823 3.144396 7.051460 1.516066 2.593054 2.642393 0.000000 4.519975 4.605606 8.110554 1.517078 2.623528 2.585038 2.530962 0.000000 4.751604 4.323024 9.231937 2.632753 1.479796 2.599561 3.893429 3.091529 0.000000 1.355655 1.219876 5.500705 2.625610 2.598333 1.470739 3.061733 3.855062 3.811156 0.000000 5.834059 5.130979 10.328551 3.818950 2.524100 3.810651 4.878046 4.305609 1.343013 4.833678 0.000000 1.453549 2.678868 3.593350 4.866595 4.970754 3.684799 5.068734 5.873478 6.051138 2.394927 7.030159 0.000000 6.983114 6.540478 11.572388 5.055439 3.892886 5.019787 6.225454 5.211145 2.479694 6.129014 1.507816 8.219311 0.000000 6.344731 5.133630 10.625075 4.453492 3.093917 4.493166 5.139909 5.254264 2.529247 5.192666 1.506321 7.349138 2.530307 0.000000 2.491171 3.132087 2.441100 5.227077 5.657308 4.411615 5.014814 6.207057 6.924689 3.129080 7.957774 1.530356 9.246601 8.192961 0.000000 2.389419 4.136827 3.484434 5.968683 6.085168 4.693018 6.345581 6.750944 6.979715 3.645108 7.982930 1.512065 9.016411 8.454592 2.423120 0.000000 3.393462 4.998371 2.403475 6.798830 7.123609 5.689204 6.976579 7.509986 8.117285 4.611550 9.176921 2.362887 10.250763 9.632354 2.424774 1.349301 0.000000 3.493997 4.600843 1.227931 6.494650 6.988701 5.626680 6.356299 7.293400 8.173416 4.445364 9.250985 2.400497 10.462277 9.581738 1.515073 2.309629 1.468320 0.000000 2.954075 4.814610 4.894845 6.380108 6.259865 4.944547 7.052292 7.056465 6.868918 4.162870 7.783913 2.595190 8.623036 8.369744 3.835411 1.484867 2.556590 3.765381 0.000000 4.772302 6.494679 2.989529 8.149307 8.500122 7.030773 8.381516 8.724384 9.407124 6.050370 10.477974 3.837668 11.463581 11.007542 3.861566 2.572518 1.506473 2.595731 3.216596 0.000000 5.251597 7.172025 3.506188 8.304720 8.839788 7.314720 8.584615 8.636288 9.694032 6.554645 10.858264 4.634942 11.777008 11.541395 4.557765 3.429252 2.465921 3.307608 3.948979 1.463723 0.000000 5.883023 7.879940 4.269733 8.605331 9.271466 7.737513 8.916737 8.734628 10.071474 7.157949 11.291801 5.491006 12.149024 12.084056 5.358502 4.374445 3.519761 4.189983 4.801993 2.667691 1.204014 0.000000 3.997333 2.628448 8.017386 2.176470 1.083739 2.191407 2.672550 3.507644 2.184663 2.694192 2.763103 5.006907 4.260179 2.760087 5.616391 6.271586 7.294553 7.045268 6.547850 8.734990 9.220374 9.754769 0.000000 2.436460 3.282662 6.846532 2.221628 2.243427 1.082701 3.515117 2.677250 2.772999 2.153876 4.036966 3.884318 4.994202 4.990501 4.772526 4.570044 5.605614 5.778972 4.578317 6.811560 6.966572 7.301534 3.095125 0.000000 5.186216 4.110283 8.030294 2.142845 3.092443 3.526159 1.094574 2.751118 4.165207 4.104407 4.990952 6.158403 6.270650 5.174079 6.060714 7.439368 8.056844 7.395195 8.123276 9.452185 9.612182 9.892020 3.122568 4.341038 0.000000 3.983798 2.476345 6.797916 2.179685 2.726195 2.835541 1.089723 3.487339 4.146325 2.809601 4.975606 4.729530 6.428065 4.957871 4.649883 6.136767 6.784167 6.095212 6.906763 8.250162 8.631165 9.098044 2.387679 3.864718 1.768602 0.000000 4.054524 3.479979 6.383987 2.159846 3.466709 3.080103 1.094879 2.803297 4.757772 3.297681 5.847571 4.906076 7.149464 6.199265 4.598307 6.095023 6.539667 5.811360 6.946890 7.883100 7.973421 8.231044 3.648190 3.799378 1.769457 1.771422 0.000000 4.546677 4.898335 7.608219 2.151923 3.502425 3.073444 2.742939 1.094260 4.127860 4.106779 5.377575 5.813240 6.277394 6.297553 5.948485 6.599834 7.187955 6.899535 7.035396 8.328715 8.103557 8.099784 4.316229 3.086214 3.035381 3.766054 2.567303 0.000000 4.611088 5.024843 8.487974 2.184268 2.813330 2.709350 3.488962 1.090692 2.829937 4.111955 4.057921 6.042395 4.726460 5.246665 6.592789 6.744957 7.596723 7.589320 6.825130 8.728733 8.599658 8.665107 3.853554 2.397178 3.777712 4.339661 3.784201 1.767364 0.000000 5.529207 5.323568 9.030507 2.153007 3.077559 3.470937 2.814473 1.094890 3.346195 4.731734 4.344000 6.854627 5.161842 5.213610 7.120727 7.802582 8.552138 8.259333 8.122367 9.786734 9.693191 9.767047 3.832414 3.670907 2.588439 3.796767 3.211546 1.769601 1.770272 0.000000 4.871764 4.918422 9.363631 2.890223 2.182984 2.805019 4.331166 2.857478 1.086948 4.170208 2.082492 6.262806 2.638500 3.489535 7.176637 7.009517 8.130111 8.300419 6.786486 9.321389 9.467905 9.739754 3.113365 2.571212 4.626574 4.779341 5.035083 3.835846 2.234455 3.198060 0.000000 2.071365 2.495907 4.245002 5.198935 5.019953 3.965230 5.380466 6.372039 6.063682 2.580900 6.875471 1.092202 8.085144 7.010891 2.192622 2.148757 3.067012 3.120001 2.902664 4.463896 5.460299 6.407640 4.865079 4.290107 6.434804 4.857143 5.398429 6.466930 6.538229 7.293369 6.418180 0.000000 2.516537 3.104469 2.819912 4.582526 5.271612 4.023362 4.257660 5.446375 6.588272 2.965030 7.704670 2.175748 9.005114 8.016949 1.092938 3.107182 3.107069 2.140959 4.437956 4.467452 4.859177 5.451216 5.322830 4.418633 5.273183 4.050357 3.685831 5.075763 5.930442 6.325641 6.794420 2.968914 0.000000 3.226521 3.134564 2.758565 5.621404 5.958246 4.909923 5.193226 6.753765 7.295024 3.530802 8.221369 2.206837 9.583568 8.259363 1.090621 3.239729 3.213699 2.157209 4.603751 4.578341 5.420866 6.279489 5.719127 5.446062 6.177859 4.627024 4.852947 6.565589 7.235812 7.580726 7.688957 2.386409 1.767818 0.000000 7.885335 7.277686 12.415564 5.596538 4.536808 5.804273 6.634996 5.660777 3.205046 6.945187 2.154818 9.129799 1.096587 2.791324 10.074205 9.996546 11.205601 11.337698 9.667025 12.449165 12.742609 13.089420 4.820595 5.861503 6.502173 6.864925 7.596179 6.739820 5.268394 5.400946 3.409538 8.995315 9.773442 10.365545 0.000000 7.311376 6.880817 11.923344 5.834586 4.536379 5.570660 7.001141 6.124897 3.205372 6.522394 2.154327 8.451599 1.096648 2.790750 9.587378 9.181740 10.468639 10.773688 8.664641 11.646899 12.048603 12.486587 4.781436 5.517080 7.130749 7.085583 7.932487 7.174487 5.606435 6.171094 3.410063 8.208039 9.463797 9.895856 1.756771 0.000000 6.924015 6.816676 11.521832 5.055319 4.089251 4.989657 6.370023 4.940521 2.610625 6.219887 2.170067 8.236599 1.092428 3.482412 9.287190 8.903054 10.117109 10.410284 8.436356 11.251649 11.446327 11.729030 4.694384 4.746806 6.459001 6.719896 7.189794 5.947719 4.266405 4.947640 2.299114 8.224795 9.002177 9.740351 1.775092 1.775107 0.000000 5.808873 4.314614 9.864919 4.001994 2.713021 4.074103 4.440411 5.046734 2.719495 4.564937 2.186707 6.711574 3.493127 1.089953 7.431616 7.932167 9.046003 8.869797 8.015375 10.471633 11.057485 11.643697 2.041872 4.772461 4.523495 4.091131 5.504502 6.012953 5.232063 5.064563 3.795473 6.342960 7.258184 7.404699 3.799167 3.800810 4.337061 0.000000 6.685198 5.520549 10.980074 5.304840 3.850281 5.085249 6.028149 6.159608 3.239871 5.624704 2.146649 7.582806 2.781446 1.096369 8.546306 8.613541 9.845620 9.896072 8.403091 11.184269 11.809985 12.419216 3.469649 5.509935 6.160821 5.746104 7.063238 7.189889 6.059003 6.212894 4.115684 7.120899 8.501715 8.583033 3.132837 2.592584 3.784971 1.770123 0.000000 7.311510 6.011787 11.516729 5.045202 3.853564 5.342972 5.603055 5.700939 3.240307 6.113265 2.145755 8.335287 2.777396 1.096344 9.092978 9.480145 10.629053 10.511058 9.435344 12.020445 12.520173 13.028057 3.526931 5.856870 5.425284 5.476344 6.687685 6.759140 5.749376 5.451182 4.115420 8.018818 8.849199 9.124758 2.588808 3.126971 3.781806 1.769037 1.755844 0.000000 3.242120 4.700490 5.497524 6.568707 6.208087 5.067422 7.251919 7.393011 6.755771 4.219785 7.517545 2.825625 8.346869 7.971299 4.209720 2.124097 3.276079 4.347003 1.095216 4.000311 4.922774 5.843533 6.370373 4.805495 8.305893 6.982681 7.290683 7.516100 7.157689 8.415697 6.789075 2.705313 4.923208 4.780142 9.400277 8.270574 8.264096 7.628577 7.878484 9.059019 0.000000 2.689313 4.724966 5.465321 5.758300 5.649652 4.328635 6.610474 6.280127 6.124379 3.851477 7.089520 2.897160 7.841972 7.832827 4.193653 2.120789 3.233508 4.314694 1.094955 3.934375 4.346652 4.982672 6.091478 3.777237 7.644504 6.604871 6.545797 6.291380 5.936925 7.349292 5.918197 3.332785 4.561009 5.056904 8.887926 7.935433 7.562006 7.574134 7.922896 8.878490 1.756170 0.000000 3.970567 5.882177 5.147993 7.367879 7.295130 5.956283 8.050053 7.941052 7.844154 5.224089 8.759297 3.524396 9.517083 9.393693 4.570928 2.152449 2.749158 4.160915 1.089747 2.852218 3.516172 4.360814 7.622168 5.504514 9.121496 7.942052 7.877869 7.851189 7.656380 9.021897 7.683208 3.859416 5.194288 5.352314 10.576787 9.526163 9.266938 9.075930 9.396789 10.462303 1.781884 1.774812 0.000000 5.093206 6.867793 3.990215 8.585495 8.776177 7.340404 8.957632 9.171370 9.562318 6.393010 10.565214 4.196275 11.463610 11.109979 4.549988 2.760920 2.147192 3.463720 2.901935 1.092706 2.096439 3.201578 9.020229 7.039822 10.042899 8.805611 8.558435 8.867060 9.068412 10.252247 9.452734 4.661717 5.244121 5.236723 12.488725 11.553156 11.239869 10.642266 11.190760 12.156852 3.576214 3.712995 2.239143 0.000000 5.522731 7.010477 2.736695 8.873878 9.249673 7.811120 8.955332 9.520583 10.240888 6.721701 11.293396 4.416549 12.342125 11.727921 4.161991 3.344886 2.129440 2.740504 4.131547 1.095105 2.092201 3.197378 9.395755 7.694880 10.014702 8.746980 8.415597 9.096738 9.608472 10.558733 10.223560 4.937675 4.831699 4.678163 13.312762 12.521558 12.183496 11.124365 11.898617 12.731843 4.775725 4.939376 3.788640 1.759276 0.000000 6.579173 8.601551 5.090732 9.001295 9.765018 8.244282 9.334089 8.959874 10.512766 7.811467 11.768228 6.345851 12.568544 12.643666 6.179417 5.301221 4.517075 5.083895 5.666156 3.733963 2.270289 1.066277 10.325095 7.746389 10.254806 9.621452 8.597228 8.247511 8.863259 9.957262 10.097677 7.311450 6.129053 7.125221 13.481849 12.958291 12.077159 12.240975 13.030433 13.554033 6.735191 5.702828 5.228640 4.225462 4.220974 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:-.54,.2342,-.1811;.7432,-.8806,-1.6656;-4.6684,-1.8034,-.7643;2.4832,-1.3679,.9501;3.1444,-.3478,.0566;1.6694,-.1672,.4394;2.2243,-2.75,.3835;2.7704,-1.3791,2.4397;4.1398,.6362,.5369;.6269,-.3247,-.586;5.2357,1.0548,-.117;-1.666,.1429,-1.0957;6.1628,2.0698,.5025;5.6595,.5861,-1.4844;-2.3184,-1.2413,-1.1117;-2.7329,1.089,-.5929;-3.9158,.4569,-.4454;-3.768,-.9684,-.7657;-2.4057,2.5179,-.3558;-5.2419,1.0364,-.0268;-5.5142,.8257,1.3958;-5.7247,.6483,2.5679;3.2691,-.6917,-.9636;1.445,.5818,1.1883;3.0853,-3.393,.5921;2.0649,-2.7359,-.6944;1.3461,-3.2018,.8561;1.9585,-1.8836,2.9724;2.8747,-.3767,2.8568;3.6957,-1.9298,2.6382;3.9501,1.0561,1.5213;-1.3243,.453,-2.0857;-1.8807,-1.8889,-.3478;-2.2406,-1.7504,-2.0731;7.1759,1.6612,.5979;6.2449,2.958,-.1354;5.8248,2.3867,1.4918;4.9877,-.151,-1.9243;5.7276,1.4381,-2.171;6.6623,.1456,-1.437;-1.9498,2.9499,-1.253;-1.6612,2.5976,.4431;-3.2799,3.1061,-.0777;-5.2763,2.1062,-.247;-6.036,.5623,-.6131;-5.9141,.4919,3.6056; 0.5523461 0.1090739 0.1060675 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= 1.74D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.59D-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= 634 632 632 634 634 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.384263393293 -964.384263393 1 9.601091654956e+02 -5.694219443122e+03 2.044949204975e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414719994 LenY= 1414296844 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. PT793.100S Thu Sep 5 07:36:15 2024 -19.17722 -19.12432 -19.12213 -10.31383 -10.27019 -10.24628 -10.21370 -10.20309 -10.19891 -10.19476 -10.18757 -10.18432 -10.18432 -10.17949 -10.17591 -10.17014 -10.16741 -10.16100 -10.15647 -10.15556 -10.15502 -10.15494 -1.11675 -1.05305 -1.03082 -0.88563 -0.87682 -0.80751 -0.80536 -0.76347 -0.74926 -0.73601 -0.71503 -0.69144 -0.68654 -0.68486 -0.67817 -0.63268 -0.58137 -0.56485 -0.55573 -0.54248 -0.53566 -0.52120 -0.50475 -0.49706 -0.48417 -0.47343 -0.46797 -0.46682 -0.46602 -0.44913 -0.44464 -0.43034 -0.42907 -0.42416 -0.41980 -0.41213 -0.41160 -0.40353 -0.39756 -0.39641 -0.39048 -0.38460 -0.37845 -0.37802 -0.36955 -0.36702 -0.36289 -0.35375 -0.35111 -0.32772 -0.32233 -0.31993 -0.29836 -0.29078 -0.28473 -0.28219 -0.27453 -0.26673 -0.22748 -0.06496 -0.01849 0.00212 0.00925 0.01322 0.01778 0.01908 0.02165 0.02230 0.02787 0.03233 0.03604 0.03943 0.04371 0.04657 0.04933 0.05113 0.05371 0.05594 0.05800 0.06099 0.06327 0.06774 0.06992 0.07402 0.07553 0.08087 0.08231 0.08436 0.08920 0.09133 0.09459 0.09784 0.10308 0.10701 0.10901 0.11186 0.11354 0.11640 0.12047 0.12792 0.12938 0.13061 0.13251 0.13485 0.13836 0.14056 0.14159 0.14499 0.14704 0.15241 0.15479 0.15978 0.16116 0.16630 0.16903 0.17262 0.17443 0.17972 0.18166 0.18290 0.18500 0.18876 0.19129 0.19429 0.19662 0.19972 0.20077 0.20276 0.20758 0.20957 0.21049 0.21355 0.21604 0.22035 0.22163 0.22246 0.22400 0.22935 0.23217 0.23516 0.23761 0.23990 0.24186 0.24413 0.24699 0.24720 0.25083 0.25298 0.25707 0.25895 0.26109 0.26504 0.26971 0.27272 0.27584 0.27869 0.28089 0.28331 0.28577 0.28768 0.29155 0.29428 0.29800 0.29991 0.30406 0.30911 0.31084 0.31296 0.31688 0.32184 0.32289 0.33031 0.33320 0.33393 0.33992 0.34304 0.35200 0.35670 0.36111 0.36310 0.36619 0.37457 0.37493 0.38112 0.38913 0.39095 0.39756 0.40170 0.40650 0.41998 0.42330 0.43001 0.43354 0.44044 0.44218 0.45297 0.46178 0.46284 0.46815 0.47683 0.48401 0.49388 0.50500 0.50685 0.51390 0.51932 0.52736 0.53013 0.53650 0.54818 0.54940 0.56069 0.56463 0.57115 0.57448 0.57862 0.58180 0.58867 0.59059 0.59635 0.60903 0.61057 0.61770 0.62089 0.62487 0.62640 0.63136 0.63735 0.64326 0.64552 0.64915 0.65505 0.65923 0.66621 0.66740 0.67450 0.67529 0.67877 0.67931 0.68206 0.68832 0.69434 0.69603 0.70216 0.70421 0.70713 0.71224 0.71711 0.71885 0.72393 0.72895 0.73226 0.73547 0.73644 0.74249 0.74769 0.75217 0.75261 0.75427 0.76083 0.76708 0.77201 0.77353 0.78273 0.79484 0.79875 0.80678 0.80880 0.81946 0.82790 0.83303 0.84299 0.84571 0.85830 0.87002 0.88074 0.89128 0.90206 0.91352 0.92565 0.93251 0.94055 0.94851 0.96578 0.96968 0.98337 0.99139 0.99963 1.01222 1.01512 1.03216 1.04509 1.05600 1.06480 1.06900 1.08551 1.09502 1.09650 1.10892 1.11606 1.14096 1.14740 1.15227 1.16669 1.17288 1.17932 1.18787 1.19089 1.20194 1.21057 1.24108 1.24374 1.25062 1.25378 1.26849 1.27327 1.28398 1.30135 1.31778 1.32324 1.32889 1.33895 1.35513 1.35962 1.37520 1.38581 1.39479 1.39955 1.40896 1.42339 1.42983 1.43968 1.44803 1.45084 1.46166 1.46858 1.47180 1.47572 1.47836 1.48670 1.49076 1.49836 1.50486 1.51503 1.52390 1.52591 1.53019 1.53620 1.55180 1.56317 1.57303 1.57897 1.58550 1.58787 1.59370 1.59738 1.60804 1.60989 1.61535 1.62253 1.62629 1.64028 1.64374 1.64946 1.65297 1.66083 1.66439 1.67204 1.68662 1.69287 1.69687 1.70551 1.71150 1.71778 1.72114 1.72803 1.73099 1.73754 1.74669 1.74855 1.75669 1.76033 1.76266 1.77304 1.77400 1.78787 1.79349 1.80798 1.81956 1.82872 1.84107 1.84750 1.85275 1.86096 1.87265 1.88327 1.89353 1.90334 1.91322 1.91464 1.92477 1.93578 1.94618 1.96441 1.97418 1.98363 2.00322 2.00596 2.01944 2.02337 2.03269 2.04488 2.04811 2.05435 2.06413 2.07207 2.09187 2.09417 2.11091 2.11432 2.12582 2.14237 2.14810 2.15361 2.17635 2.17793 2.18205 2.19826 2.21971 2.22980 2.24290 2.25311 2.26952 2.29357 2.31207 2.32227 2.32615 2.34899 2.35034 2.37213 2.38764 2.39924 2.41194 2.42632 2.44193 2.45148 2.46367 2.46997 2.48288 2.49357 2.49748 2.50413 2.51114 2.51583 2.52274 2.53263 2.54080 2.55052 2.55361 2.55789 2.56001 2.56805 2.57662 2.57845 2.59250 2.60461 2.61257 2.61628 2.62389 2.63357 2.63819 2.64220 2.64897 2.66073 2.66347 2.67243 2.67680 2.69589 2.70316 2.70994 2.71799 2.73032 2.73600 2.74652 2.75797 2.77108 2.77295 2.78070 2.78940 2.79916 2.83454 2.83928 2.85008 2.85531 2.86798 2.87330 2.87681 2.88194 2.88657 2.89214 2.90075 2.91604 2.93268 2.93538 2.94604 2.95676 2.96449 2.98219 2.99310 3.00730 3.01215 3.02495 3.05650 3.06820 3.07869 3.08476 3.08998 3.11140 3.11891 3.12571 3.13548 3.16143 3.17016 3.20108 3.20593 3.22513 3.23026 3.23924 3.26128 3.28451 3.30988 3.31653 3.34372 3.36075 3.36738 3.36868 3.44995 3.48919 3.52189 3.53613 3.58430 3.62092 3.65700 3.66632 3.67335 3.70028 3.76786 3.76931 3.80262 3.80873 3.81739 3.83141 3.83611 3.84225 3.84622 3.85466 3.85835 3.86788 3.89876 3.92856 4.04852 4.07348 4.14382 4.15111 4.19137 4.22486 4.27259 4.28161 4.31485 4.40216 4.40861 4.53703 4.57188 4.59702 5.07084 5.08986 5.11368 5.21311 5.29246 5.39811 5.65808 5.72416 5.89062 23.54980 23.64438 23.69798 23.80759 23.82664 23.86062 23.87243 23.89264 23.91351 23.94147 23.95008 23.97630 23.98509 23.99688 23.99949 24.01826 24.20552 24.24815 25.12512 49.93038 50.01207 50.02136 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 0.105970 -0.348818 -0.445016 0.269534 0.555436 -0.128231 -0.597171 -0.590156 -0.194134 -0.403437 0.150518 -0.318473 -0.645093 -0.778016 -0.221011 0.211116 0.535353 -0.172721 -0.643523 -0.004084 0.552134 -1.183707 0.169324 0.191858 0.162851 0.155973 0.159778 0.163467 0.154552 0.160773 0.139382 0.237251 0.244946 0.226102 0.160442 0.158408 0.151030 0.152383 0.163052 0.164166 0.192358 0.196424 0.174042 0.197767 0.210880 0.206320 0.00000 4.8465 5.6158 1.3561 7.5409 -148.6668 -132.9657 -129.2118 -20.6814 4.3814 -7.9731 -11.7187 3.9824 7.7363 -20.6814 4.3814 -7.9731 232.3826 20.5351 21.6294 28.4751 118.3352 -8.8449 -24.9508 5.9039 -1.0971 18.8059 -12418.9499 -1644.3521 -1145.5197 -403.7416 -82.2043 -104.2807 -36.8650 -106.4858 -1.7949 -2368.7487 -2012.8598 -490.3883 -121.3218 20.3177 20.1758 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 ALCAMI 2024-09-05T00:00:00.000 0 Wavefunction Prallethrin_RR CONF66 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3842634 RMSD=4.277e-09 Dipole=-1.8361857,2.3250222,-0.1568721 Quadrupole=-7.5507442,0.2825391,7.2682051,15.0738526,6.0018737,4.7801785 PG=C01 [X(C19H24O3)] 0 0.4170833428 0.1837368671 0.1988437745 0 -0.88472121 -1.1030205886 1.5188758601 0 4.4799517467 -2.0504039784 0.3914419449 0 -2.6735611588 -1.1289112719 -1.1091108549 0 -3.2878620305 -0.2366625085 -0.0590268488 0 -1.8125428085 -0.0470583565 -0.4360523203 0 -2.4552840632 -2.5889958536 -0.7641997126 0 -2.9798930898 -0.9032421571 -2.5777018277 0 -4.2548728494 0.840550816 -0.3661038589 0 -0.7630718091 -0.3927069866 0.5346225739 0 -5.3273062189 1.1893276613 0.3632279822 0 1.5508050388 -0.082274583 1.0687392236 0 -6.2266724848 2.3162964079 -0.0778962497 0 -5.7495355112 0.5311066773 1.6506560883 0 2.1553223701 -1.4729109425 0.8621521516 0 2.6432088592 0.8948231249 0.6968865543 0 3.8016535872 0.2549837826 0.4337815579 0 3.6089194086 -1.1970404913 0.53596505 0 2.3623849964 2.35285227 0.6859795341 0 5.1414333994 0.8488571556 0.084830841 0 5.388283702 0.8492511004 -1.3579265265 0 5.5776478117 0.8464082363 -2.5469525861 0 -3.411356359 -0.7282045265 0.8989015525 0 -1.5720005027 0.7999094742 -1.0661523895 0 -3.3404152033 -3.1645754929 -1.0528911643 0 -2.2817889539 -2.7448201968 0.3002791733 0 -1.599193336 -2.9911680264 -1.3156757015 0 -2.192698871 -1.3462651201 -3.1953274552 0 -3.054927989 0.1539205354 -2.8353575797 0 -3.9260178433 -1.3871932029 -2.8411855972 0 -4.0632766614 1.3996137362 -1.2783509284 0 1.2326059688 0.0837559778 2.1002853936 0 1.6859210837 -1.981847129 0.016481395 0 2.0722675881 -2.1201543546 1.7360127773 0 -7.254405944 1.9597907151 -0.2163517684 0 -6.2700879543 3.0987815278 0.6892213124 0 -5.8905486544 2.7695583437 -1.0132963659 0 -5.098058356 -0.2856829373 1.9611884995 0 -5.7795767488 1.2699238426 2.460144179 0 -6.7674595116 0.1354021248 1.5546413679 0 1.9330197726 2.6571196876 1.6464819434 0 1.6109460895 2.5775657632 -0.0780685357 0 3.2526986638 2.9482867383 0.4851126623 0 5.2154215836 1.8707624278 0.4646233965 0 5.9261904393 0.2654448123 0.5778239496 0 5.7483008549 0.8443086909 -3.5994830898 Gaussian 16 5-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:.4171,.1837,.1988;-.8847,-1.103,1.5189;4.48,-2.0504,.3914;-2.6736,-1.1289,-1.1091;-3.2879,-.2367,-.059;-1.8125,-.0471,-.4361;-2.4553,-2.589,-.7642;-2.9799,-.9032,-2.5777;-4.2549,.8406,-.3661;-.7631,-.3927,.5346;-5.3273,1.1893,.3632;1.5508,-.0823,1.0687;-6.2267,2.3163,-.0779;-5.7495,.5311,1.6507;2.1553,-1.4729,.8622;2.6432,.8948,.6969;3.8017,.255,.4338;3.6089,-1.197,.536;2.3624,2.3529,.686;5.1414,.8489,.0848;5.3883,.8493,-1.3579;5.5776,.8464,-2.547;-3.4114,-.7282,.8989;-1.572,.7999,-1.0662;-3.3404,-3.1646,-1.0529;-2.2818,-2.7448,.3003;-1.5992,-2.9912,-1.3157;-2.1927,-1.3463,-3.1953;-3.0549,.1539,-2.8354;-3.926,-1.3872,-2.8412;-4.0633,1.3996,-1.2784;1.2326,.0838,2.1003;1.6859,-1.9818,.0165;2.0723,-2.1202,1.736;-7.2544,1.9598,-.2164;-6.2701,3.0988,.6892;-5.8905,2.7696,-1.0133;-5.0981,-.2857,1.9612;-5.7796,1.2699,2.4601;-6.7675,.1354,1.5546;1.933,2.6571,1.6465;1.6109,2.5776,-.0781;3.2527,2.9483,.4851;5.2154,1.8708,.4646;5.9262,.2654,.5778;5.7483,.8443,-3.5995; 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 CONF66 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 1724.8039861600 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 -0.0447877047 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256751 0.000000 4.640623 5.563125 0.000000 3.603592 3.179140 7.367059 0.000000 3.737627 3.002572 7.989463 1.508691 0.000000 2.329719 2.407832 6.655346 1.537780 1.534492 0.000000 4.106823 3.144396 7.051460 1.516066 2.593054 2.642393 0.000000 4.519975 4.605606 8.110554 1.517078 2.623528 2.585038 2.530962 0.000000 4.751604 4.323024 9.231937 2.632753 1.479796 2.599561 3.893429 3.091529 0.000000 1.355655 1.219876 5.500705 2.625610 2.598333 1.470739 3.061733 3.855062 3.811156 0.000000 5.834059 5.130979 10.328551 3.818950 2.524100 3.810651 4.878046 4.305609 1.343013 4.833678 0.000000 1.453549 2.678868 3.593350 4.866595 4.970754 3.684799 5.068734 5.873478 6.051138 2.394927 7.030159 0.000000 6.983114 6.540478 11.572388 5.055439 3.892886 5.019787 6.225454 5.211145 2.479694 6.129014 1.507816 8.219311 0.000000 6.344731 5.133630 10.625075 4.453492 3.093917 4.493166 5.139909 5.254264 2.529247 5.192666 1.506321 7.349138 2.530307 0.000000 2.491171 3.132087 2.441100 5.227077 5.657308 4.411615 5.014814 6.207057 6.924689 3.129080 7.957774 1.530356 9.246601 8.192961 0.000000 2.389419 4.136827 3.484434 5.968683 6.085168 4.693018 6.345581 6.750944 6.979715 3.645108 7.982930 1.512065 9.016411 8.454592 2.423120 0.000000 3.393462 4.998371 2.403475 6.798830 7.123609 5.689204 6.976579 7.509986 8.117285 4.611550 9.176921 2.362887 10.250763 9.632354 2.424774 1.349301 0.000000 3.493997 4.600843 1.227931 6.494650 6.988701 5.626680 6.356299 7.293400 8.173416 4.445364 9.250985 2.400497 10.462277 9.581738 1.515073 2.309629 1.468320 0.000000 2.954075 4.814610 4.894845 6.380108 6.259865 4.944547 7.052292 7.056465 6.868918 4.162870 7.783913 2.595190 8.623036 8.369744 3.835411 1.484867 2.556590 3.765381 0.000000 4.772302 6.494679 2.989529 8.149307 8.500122 7.030773 8.381516 8.724384 9.407124 6.050370 10.477974 3.837668 11.463581 11.007542 3.861566 2.572518 1.506473 2.595731 3.216596 0.000000 5.251597 7.172025 3.506188 8.304720 8.839788 7.314720 8.584615 8.636288 9.694032 6.554645 10.858264 4.634942 11.777008 11.541395 4.557765 3.429252 2.465921 3.307608 3.948979 1.463723 0.000000 5.883023 7.879940 4.269733 8.605331 9.271466 7.737513 8.916737 8.734628 10.071474 7.157949 11.291801 5.491006 12.149024 12.084056 5.358502 4.374445 3.519761 4.189983 4.801993 2.667691 1.204014 0.000000 3.997333 2.628448 8.017386 2.176470 1.083739 2.191407 2.672550 3.507644 2.184663 2.694192 2.763103 5.006907 4.260179 2.760087 5.616391 6.271586 7.294553 7.045268 6.547850 8.734990 9.220374 9.754769 0.000000 2.436460 3.282662 6.846532 2.221628 2.243427 1.082701 3.515117 2.677250 2.772999 2.153876 4.036966 3.884318 4.994202 4.990501 4.772526 4.570044 5.605614 5.778972 4.578317 6.811560 6.966572 7.301534 3.095125 0.000000 5.186216 4.110283 8.030294 2.142845 3.092443 3.526159 1.094574 2.751118 4.165207 4.104407 4.990952 6.158403 6.270650 5.174079 6.060714 7.439368 8.056844 7.395195 8.123276 9.452185 9.612182 9.892020 3.122568 4.341038 0.000000 3.983798 2.476345 6.797916 2.179685 2.726195 2.835541 1.089723 3.487339 4.146325 2.809601 4.975606 4.729530 6.428065 4.957871 4.649883 6.136767 6.784167 6.095212 6.906763 8.250162 8.631165 9.098044 2.387679 3.864718 1.768602 0.000000 4.054524 3.479979 6.383987 2.159846 3.466709 3.080103 1.094879 2.803297 4.757772 3.297681 5.847571 4.906076 7.149464 6.199265 4.598307 6.095023 6.539667 5.811360 6.946890 7.883100 7.973421 8.231044 3.648190 3.799378 1.769457 1.771422 0.000000 4.546677 4.898335 7.608219 2.151923 3.502425 3.073444 2.742939 1.094260 4.127860 4.106779 5.377575 5.813240 6.277394 6.297553 5.948485 6.599834 7.187955 6.899535 7.035396 8.328715 8.103557 8.099784 4.316229 3.086214 3.035381 3.766054 2.567303 0.000000 4.611088 5.024843 8.487974 2.184268 2.813330 2.709350 3.488962 1.090692 2.829937 4.111955 4.057921 6.042395 4.726460 5.246665 6.592789 6.744957 7.596723 7.589320 6.825130 8.728733 8.599658 8.665107 3.853554 2.397178 3.777712 4.339661 3.784201 1.767364 0.000000 5.529207 5.323568 9.030507 2.153007 3.077559 3.470937 2.814473 1.094890 3.346195 4.731734 4.344000 6.854627 5.161842 5.213610 7.120727 7.802582 8.552138 8.259333 8.122367 9.786734 9.693191 9.767047 3.832414 3.670907 2.588439 3.796767 3.211546 1.769601 1.770272 0.000000 4.871764 4.918422 9.363631 2.890223 2.182984 2.805019 4.331166 2.857478 1.086948 4.170208 2.082492 6.262806 2.638500 3.489535 7.176637 7.009517 8.130111 8.300419 6.786486 9.321389 9.467905 9.739754 3.113365 2.571212 4.626574 4.779341 5.035083 3.835846 2.234455 3.198060 0.000000 2.071365 2.495907 4.245002 5.198935 5.019953 3.965230 5.380466 6.372039 6.063682 2.580900 6.875471 1.092202 8.085144 7.010891 2.192622 2.148757 3.067012 3.120001 2.902664 4.463896 5.460299 6.407640 4.865079 4.290107 6.434804 4.857143 5.398429 6.466930 6.538229 7.293369 6.418180 0.000000 2.516537 3.104469 2.819912 4.582526 5.271612 4.023362 4.257660 5.446375 6.588272 2.965030 7.704670 2.175748 9.005114 8.016949 1.092938 3.107182 3.107069 2.140959 4.437956 4.467452 4.859177 5.451216 5.322830 4.418633 5.273183 4.050357 3.685831 5.075763 5.930442 6.325641 6.794420 2.968914 0.000000 3.226521 3.134564 2.758565 5.621404 5.958246 4.909923 5.193226 6.753765 7.295024 3.530802 8.221369 2.206837 9.583568 8.259363 1.090621 3.239729 3.213699 2.157209 4.603751 4.578341 5.420866 6.279489 5.719127 5.446062 6.177859 4.627024 4.852947 6.565589 7.235812 7.580726 7.688957 2.386409 1.767818 0.000000 7.885335 7.277686 12.415564 5.596538 4.536808 5.804273 6.634996 5.660777 3.205046 6.945187 2.154818 9.129799 1.096587 2.791324 10.074205 9.996546 11.205601 11.337698 9.667025 12.449165 12.742609 13.089420 4.820595 5.861503 6.502173 6.864925 7.596179 6.739820 5.268394 5.400946 3.409538 8.995315 9.773442 10.365545 0.000000 7.311376 6.880817 11.923344 5.834586 4.536379 5.570660 7.001141 6.124897 3.205372 6.522394 2.154327 8.451599 1.096648 2.790750 9.587378 9.181740 10.468639 10.773688 8.664641 11.646899 12.048603 12.486587 4.781436 5.517080 7.130749 7.085583 7.932487 7.174487 5.606435 6.171094 3.410063 8.208039 9.463797 9.895856 1.756771 0.000000 6.924015 6.816676 11.521832 5.055319 4.089251 4.989657 6.370023 4.940521 2.610625 6.219887 2.170067 8.236599 1.092428 3.482412 9.287190 8.903054 10.117109 10.410284 8.436356 11.251649 11.446327 11.729030 4.694384 4.746806 6.459001 6.719896 7.189794 5.947719 4.266405 4.947640 2.299114 8.224795 9.002177 9.740351 1.775092 1.775107 0.000000 5.808873 4.314614 9.864919 4.001994 2.713021 4.074103 4.440411 5.046734 2.719495 4.564937 2.186707 6.711574 3.493127 1.089953 7.431616 7.932167 9.046003 8.869797 8.015375 10.471633 11.057485 11.643697 2.041872 4.772461 4.523495 4.091131 5.504502 6.012953 5.232063 5.064563 3.795473 6.342960 7.258184 7.404699 3.799167 3.800810 4.337061 0.000000 6.685198 5.520549 10.980074 5.304840 3.850281 5.085249 6.028149 6.159608 3.239871 5.624704 2.146649 7.582806 2.781446 1.096369 8.546306 8.613541 9.845620 9.896072 8.403091 11.184269 11.809985 12.419216 3.469649 5.509935 6.160821 5.746104 7.063238 7.189889 6.059003 6.212894 4.115684 7.120899 8.501715 8.583033 3.132837 2.592584 3.784971 1.770123 0.000000 7.311510 6.011787 11.516729 5.045202 3.853564 5.342972 5.603055 5.700939 3.240307 6.113265 2.145755 8.335287 2.777396 1.096344 9.092978 9.480145 10.629053 10.511058 9.435344 12.020445 12.520173 13.028057 3.526931 5.856870 5.425284 5.476344 6.687685 6.759140 5.749376 5.451182 4.115420 8.018818 8.849199 9.124758 2.588808 3.126971 3.781806 1.769037 1.755844 0.000000 3.242120 4.700490 5.497524 6.568707 6.208087 5.067422 7.251919 7.393011 6.755771 4.219785 7.517545 2.825625 8.346869 7.971299 4.209720 2.124097 3.276079 4.347003 1.095216 4.000311 4.922774 5.843533 6.370373 4.805495 8.305893 6.982681 7.290683 7.516100 7.157689 8.415697 6.789075 2.705313 4.923208 4.780142 9.400277 8.270574 8.264096 7.628577 7.878484 9.059019 0.000000 2.689313 4.724966 5.465321 5.758300 5.649652 4.328635 6.610474 6.280127 6.124379 3.851477 7.089520 2.897160 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10.642266 11.190760 12.156852 3.576214 3.712995 2.239143 0.000000 5.522731 7.010477 2.736695 8.873878 9.249673 7.811120 8.955332 9.520583 10.240888 6.721701 11.293396 4.416549 12.342125 11.727921 4.161991 3.344886 2.129440 2.740504 4.131547 1.095105 2.092201 3.197378 9.395755 7.694880 10.014702 8.746980 8.415597 9.096738 9.608472 10.558733 10.223560 4.937675 4.831699 4.678163 13.312762 12.521558 12.183496 11.124365 11.898617 12.731843 4.775725 4.939376 3.788640 1.759276 0.000000 6.579173 8.601551 5.090732 9.001295 9.765018 8.244282 9.334089 8.959874 10.512766 7.811467 11.768228 6.345851 12.568544 12.643666 6.179417 5.301221 4.517075 5.083895 5.666156 3.733963 2.270289 1.066277 10.325095 7.746389 10.254806 9.621452 8.597228 8.247511 8.863259 9.957262 10.097677 7.311450 6.129053 7.125221 13.481849 12.958291 12.077159 12.240975 13.030433 13.554033 6.735191 5.702828 5.228640 4.225462 4.220974 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:-.54,.2342,-.1811;.7432,-.8806,-1.6656;-4.6684,-1.8034,-.7643;2.4832,-1.3679,.9501;3.1444,-.3478,.0566;1.6694,-.1672,.4394;2.2243,-2.75,.3835;2.7704,-1.3791,2.4397;4.1398,.6362,.5369;.6269,-.3247,-.586;5.2357,1.0548,-.117;-1.666,.1429,-1.0957;6.1628,2.0698,.5025;5.6595,.5861,-1.4844;-2.3184,-1.2413,-1.1117;-2.7329,1.089,-.5929;-3.9158,.4569,-.4454;-3.768,-.9684,-.7657;-2.4057,2.5179,-.3558;-5.2419,1.0364,-.0268;-5.5142,.8257,1.3958;-5.7247,.6483,2.5679;3.2691,-.6917,-.9636;1.445,.5818,1.1883;3.0853,-3.393,.5921;2.0649,-2.7359,-.6944;1.3461,-3.2018,.8561;1.9585,-1.8836,2.9724;2.8747,-.3767,2.8568;3.6957,-1.9298,2.6382;3.9501,1.0561,1.5213;-1.3243,.453,-2.0857;-1.8807,-1.8889,-.3478;-2.2406,-1.7504,-2.0731;7.1759,1.6612,.5979;6.2449,2.958,-.1354;5.8248,2.3867,1.4918;4.9877,-.151,-1.9243;5.7276,1.4381,-2.171;6.6623,.1456,-1.437;-1.9498,2.9499,-1.253;-1.6612,2.5976,.4431;-3.2799,3.1061,-.0777;-5.2763,2.1062,-.247;-6.036,.5623,-.6131;-5.9141,.4919,3.6056; 0.5523461 0.1090739 0.1060675 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= 1.74D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.59D-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= 634 632 632 634 634 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.384263393290 -964.384263393 1 9.601091654956e+02 -5.694219443122e+03 2.044949204975e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414719994 LenY= 1414296844 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 4.0385 307.01 0.0164 0.000 81 82 0.70625 -964.235851306 2 Singlet-A 4.0638 305.09 0.0011 0.000 76 82 0.10987 79 82 -0.13550 80 82 0.66253 3 Singlet-A 4.9779 249.07 0.1741 0.000 81 83 0.69710 4 Singlet-A 5.1693 239.85 0.0365 0.000 76 82 -0.21599 77 82 0.50391 78 82 -0.17303 79 82 0.39443 5 Singlet-A 5.2267 237.21 0.0816 0.000 76 82 0.36372 77 82 0.37511 78 82 -0.26473 79 82 -0.35088 80 82 -0.15240 6 Singlet-A 5.3727 230.77 0.0005 0.000 76 82 0.28599 77 82 0.21276 78 82 0.56606 79 82 0.14938 80 82 -0.14089 7 Singlet-A 5.4347 228.14 0.2379 0.000 75 82 -0.14644 76 82 0.46506 77 82 -0.21097 78 82 -0.24748 79 82 0.36729 8 Singlet-A 5.6146 220.82 0.0170 0.000 81 84 -0.46332 81 85 0.47935 81 86 0.18647 9 Singlet-A 5.7376 216.09 0.0991 0.000 75 82 0.65072 75 83 0.13615 79 82 0.16604 10 Singlet-A 5.8043 213.61 0.0283 0.000 75 82 -0.17272 75 83 0.49058 76 83 -0.10024 78 83 -0.15703 79 83 -0.38911 80 83 0.11291 PT38320.400S Thu Sep 5 08:56:37 2024 -19.17722 -19.12432 -19.12213 -10.31383 -10.27019 -10.24628 -10.21370 -10.20309 -10.19891 -10.19476 -10.18757 -10.18432 -10.18432 -10.17949 -10.17591 -10.17014 -10.16741 -10.16100 -10.15647 -10.15556 -10.15502 -10.15494 -1.11675 -1.05305 -1.03082 -0.88563 -0.87682 -0.80751 -0.80536 -0.76347 -0.74926 -0.73601 -0.71503 -0.69144 -0.68654 -0.68486 -0.67817 -0.63268 -0.58137 -0.56485 -0.55573 -0.54248 -0.53566 -0.52120 -0.50475 -0.49706 -0.48417 -0.47343 -0.46797 -0.46682 -0.46602 -0.44913 -0.44464 -0.43034 -0.42907 -0.42416 -0.41980 -0.41213 -0.41160 -0.40353 -0.39756 -0.39641 -0.39048 -0.38460 -0.37845 -0.37802 -0.36955 -0.36702 -0.36289 -0.35375 -0.35111 -0.32772 -0.32233 -0.31993 -0.29836 -0.29078 -0.28473 -0.28219 -0.27453 -0.26673 -0.22748 -0.06496 -0.01849 0.00212 0.00925 0.01322 0.01778 0.01908 0.02165 0.02230 0.02787 0.03233 0.03604 0.03943 0.04371 0.04657 0.04933 0.05113 0.05371 0.05594 0.05800 0.06099 0.06327 0.06774 0.06992 0.07402 0.07553 0.08087 0.08231 0.08436 0.08920 0.09133 0.09459 0.09784 0.10308 0.10701 0.10901 0.11186 0.11354 0.11640 0.12047 0.12792 0.12938 0.13061 0.13251 0.13485 0.13836 0.14056 0.14159 0.14499 0.14704 0.15241 0.15479 0.15978 0.16116 0.16630 0.16903 0.17262 0.17443 0.17972 0.18166 0.18290 0.18500 0.18876 0.19129 0.19429 0.19662 0.19972 0.20077 0.20276 0.20758 0.20957 0.21049 0.21355 0.21604 0.22035 0.22163 0.22246 0.22400 0.22935 0.23217 0.23516 0.23761 0.23990 0.24186 0.24413 0.24699 0.24720 0.25083 0.25298 0.25707 0.25895 0.26109 0.26504 0.26971 0.27272 0.27584 0.27869 0.28089 0.28331 0.28577 0.28768 0.29155 0.29428 0.29800 0.29991 0.30406 0.30911 0.31084 0.31296 0.31688 0.32184 0.32289 0.33031 0.33320 0.33393 0.33992 0.34304 0.35200 0.35670 0.36111 0.36310 0.36619 0.37457 0.37493 0.38112 0.38913 0.39095 0.39756 0.40170 0.40650 0.41998 0.42330 0.43001 0.43354 0.44044 0.44218 0.45297 0.46178 0.46284 0.46815 0.47683 0.48401 0.49388 0.50500 0.50685 0.51390 0.51932 0.52736 0.53013 0.53650 0.54818 0.54940 0.56069 0.56463 0.57115 0.57448 0.57862 0.58180 0.58867 0.59059 0.59635 0.60903 0.61057 0.61770 0.62089 0.62487 0.62640 0.63136 0.63735 0.64326 0.64552 0.64915 0.65505 0.65923 0.66621 0.66740 0.67450 0.67529 0.67877 0.67931 0.68206 0.68832 0.69434 0.69603 0.70216 0.70421 0.70713 0.71224 0.71711 0.71885 0.72393 0.72895 0.73226 0.73547 0.73644 0.74249 0.74769 0.75217 0.75261 0.75427 0.76083 0.76708 0.77201 0.77353 0.78273 0.79484 0.79875 0.80678 0.80880 0.81946 0.82790 0.83303 0.84299 0.84571 0.85830 0.87002 0.88074 0.89128 0.90206 0.91352 0.92565 0.93251 0.94055 0.94851 0.96578 0.96968 0.98337 0.99139 0.99963 1.01222 1.01512 1.03216 1.04509 1.05600 1.06480 1.06900 1.08551 1.09502 1.09650 1.10892 1.11606 1.14096 1.14740 1.15227 1.16669 1.17288 1.17932 1.18787 1.19089 1.20194 1.21057 1.24108 1.24374 1.25062 1.25378 1.26849 1.27327 1.28398 1.30135 1.31778 1.32324 1.32889 1.33895 1.35513 1.35962 1.37520 1.38581 1.39479 1.39955 1.40896 1.42339 1.42983 1.43968 1.44803 1.45084 1.46166 1.46858 1.47180 1.47572 1.47836 1.48670 1.49076 1.49836 1.50486 1.51503 1.52390 1.52591 1.53019 1.53620 1.55180 1.56317 1.57303 1.57897 1.58550 1.58787 1.59370 1.59738 1.60804 1.60989 1.61535 1.62253 1.62629 1.64028 1.64374 1.64946 1.65297 1.66083 1.66439 1.67204 1.68662 1.69287 1.69687 1.70551 1.71150 1.71778 1.72114 1.72803 1.73099 1.73754 1.74669 1.74855 1.75669 1.76033 1.76266 1.77304 1.77400 1.78787 1.79349 1.80798 1.81956 1.82872 1.84107 1.84750 1.85275 1.86096 1.87265 1.88327 1.89353 1.90334 1.91322 1.91464 1.92477 1.93578 1.94618 1.96441 1.97418 1.98363 2.00322 2.00596 2.01944 2.02337 2.03269 2.04488 2.04811 2.05435 2.06413 2.07207 2.09187 2.09417 2.11091 2.11432 2.12582 2.14237 2.14810 2.15361 2.17635 2.17793 2.18205 2.19826 2.21971 2.22980 2.24290 2.25311 2.26952 2.29357 2.31207 2.32227 2.32615 2.34899 2.35034 2.37213 2.38764 2.39924 2.41194 2.42632 2.44193 2.45148 2.46367 2.46997 2.48288 2.49357 2.49748 2.50413 2.51114 2.51583 2.52274 2.53263 2.54080 2.55052 2.55361 2.55789 2.56001 2.56805 2.57662 2.57845 2.59250 2.60461 2.61257 2.61628 2.62389 2.63357 2.63819 2.64220 2.64897 2.66073 2.66347 2.67243 2.67680 2.69589 2.70316 2.70994 2.71799 2.73032 2.73600 2.74652 2.75797 2.77108 2.77295 2.78070 2.78940 2.79916 2.83454 2.83928 2.85008 2.85531 2.86798 2.87330 2.87681 2.88194 2.88657 2.89214 2.90075 2.91604 2.93268 2.93538 2.94604 2.95676 2.96449 2.98219 2.99310 3.00730 3.01215 3.02495 3.05650 3.06820 3.07869 3.08476 3.08998 3.11140 3.11891 3.12571 3.13548 3.16143 3.17016 3.20108 3.20593 3.22513 3.23026 3.23924 3.26128 3.28451 3.30988 3.31653 3.34372 3.36075 3.36738 3.36868 3.44995 3.48919 3.52189 3.53613 3.58430 3.62092 3.65700 3.66632 3.67335 3.70028 3.76786 3.76931 3.80262 3.80873 3.81739 3.83141 3.83611 3.84225 3.84622 3.85466 3.85835 3.86788 3.89876 3.92856 4.04852 4.07348 4.14382 4.15111 4.19137 4.22486 4.27259 4.28161 4.31485 4.40216 4.40861 4.53703 4.57188 4.59702 5.07084 5.08986 5.11368 5.21311 5.29246 5.39811 5.65808 5.72416 5.89062 23.54980 23.64438 23.69798 23.80759 23.82664 23.86062 23.87243 23.89264 23.91351 23.94147 23.95008 23.97630 23.98509 23.99688 23.99949 24.01826 24.20552 24.24815 25.12512 49.93038 50.01207 50.02136 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 0.105970 -0.348818 -0.445016 0.269534 0.555436 -0.128231 -0.597171 -0.590156 -0.194134 -0.403437 0.150518 -0.318473 -0.645093 -0.778016 -0.221011 0.211116 0.535353 -0.172721 -0.643523 -0.004084 0.552134 -1.183707 0.169324 0.191858 0.162851 0.155973 0.159778 0.163467 0.154552 0.160773 0.139382 0.237251 0.244946 0.226102 0.160442 0.158408 0.151030 0.152383 0.163052 0.164166 0.192358 0.196424 0.174042 0.197767 0.210880 0.206320 -0.00000 4.8465 5.6158 1.3561 7.5409 -148.6668 -132.9657 -129.2118 -20.6814 4.3814 -7.9731 -11.7187 3.9824 7.7363 -20.6814 4.3814 -7.9731 232.3826 20.5351 21.6294 28.4751 118.3352 -8.8449 -24.9508 5.9039 -1.0971 18.8059 -12418.9499 -1644.3521 -1145.5197 -403.7416 -82.2043 -104.2807 -36.8650 -106.4858 -1.7949 -2368.7487 -2012.8598 -490.3883 -121.3218 20.3177 20.1758 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 ALCAMI 2024-09-05T00:00:00.000 0 Electronicspectrum Prallethrin_RR CONF66 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3842634 RMSD=4.325e-09 PG=C01 [X(C19H24O3)] 0 0.4170833428 0.1837368671 0.1988437745 0 -0.88472121 -1.1030205886 1.5188758601 0 4.4799517467 -2.0504039784 0.3914419449 0 -2.6735611588 -1.1289112719 -1.1091108549 0 -3.2878620305 -0.2366625085 -0.0590268488 0 -1.8125428085 -0.0470583565 -0.4360523203 0 -2.4552840632 -2.5889958536 -0.7641997126 0 -2.9798930898 -0.9032421571 -2.5777018277 0 -4.2548728494 0.840550816 -0.3661038589 0 -0.7630718091 -0.3927069866 0.5346225739 0 -5.3273062189 1.1893276613 0.3632279822 0 1.5508050388 -0.082274583 1.0687392236 0 -6.2266724848 2.3162964079 -0.0778962497 0 -5.7495355112 0.5311066773 1.6506560883 0 2.1553223701 -1.4729109425 0.8621521516 0 2.6432088592 0.8948231249 0.6968865543 0 3.8016535872 0.2549837826 0.4337815579 0 3.6089194086 -1.1970404913 0.53596505 0 2.3623849964 2.35285227 0.6859795341 0 5.1414333994 0.8488571556 0.084830841 0 5.388283702 0.8492511004 -1.3579265265 0 5.5776478117 0.8464082363 -2.5469525861 0 -3.411356359 -0.7282045265 0.8989015525 0 -1.5720005027 0.7999094742 -1.0661523895 0 -3.3404152033 -3.1645754929 -1.0528911643 0 -2.2817889539 -2.7448201968 0.3002791733 0 -1.599193336 -2.9911680264 -1.3156757015 0 -2.192698871 -1.3462651201 -3.1953274552 0 -3.054927989 0.1539205354 -2.8353575797 0 -3.9260178433 -1.3871932029 -2.8411855972 0 -4.0632766614 1.3996137362 -1.2783509284 0 1.2326059688 0.0837559778 2.1002853936 0 1.6859210837 -1.981847129 0.016481395 0 2.0722675881 -2.1201543546 1.7360127773 0 -7.254405944 1.9597907151 -0.2163517684 0 -6.2700879543 3.0987815278 0.6892213124 0 -5.8905486544 2.7695583437 -1.0132963659 0 -5.098058356 -0.2856829373 1.9611884995 0 -5.7795767488 1.2699238426 2.460144179 0 -6.7674595116 0.1354021248 1.5546413679 0 1.9330197726 2.6571196876 1.6464819434 0 1.6109460895 2.5775657632 -0.0780685357 0 3.2526986638 2.9482867383 0.4851126623 0 5.2154215836 1.8707624278 0.4646233965 0 5.9261904393 0.2654448123 0.5778239496 0 5.7483008549 0.8443086909 -3.5994830898 Gaussian 16 5-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:.4171,.1837,.1988;-.8847,-1.103,1.5189;4.48,-2.0504,.3914;-2.6736,-1.1289,-1.1091;-3.2879,-.2367,-.059;-1.8125,-.0471,-.4361;-2.4553,-2.589,-.7642;-2.9799,-.9032,-2.5777;-4.2549,.8406,-.3661;-.7631,-.3927,.5346;-5.3273,1.1893,.3632;1.5508,-.0823,1.0687;-6.2267,2.3163,-.0779;-5.7495,.5311,1.6507;2.1553,-1.4729,.8622;2.6432,.8948,.6969;3.8017,.255,.4338;3.6089,-1.197,.536;2.3624,2.3529,.686;5.1414,.8489,.0848;5.3883,.8493,-1.3579;5.5776,.8464,-2.547;-3.4114,-.7282,.8989;-1.572,.7999,-1.0662;-3.3404,-3.1646,-1.0529;-2.2818,-2.7448,.3003;-1.5992,-2.9912,-1.3157;-2.1927,-1.3463,-3.1953;-3.0549,.1539,-2.8354;-3.926,-1.3872,-2.8412;-4.0633,1.3996,-1.2784;1.2326,.0838,2.1003;1.6859,-1.9818,.0165;2.0723,-2.1202,1.736;-7.2544,1.9598,-.2164;-6.2701,3.0988,.6892;-5.8905,2.7696,-1.0133;-5.0981,-.2857,1.9612;-5.7796,1.2699,2.4601;-6.7675,.1354,1.5546;1.933,2.6571,1.6465;1.6109,2.5776,-.0781;3.2527,2.9483,.4851;5.2154,1.8708,.4646;5.9262,.2654,.5778;5.7483,.8443,-3.5995; 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 CONF66 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 1724.8039861600 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 -0.0447877047 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256751 0.000000 4.640623 5.563125 0.000000 3.603592 3.179140 7.367059 0.000000 3.737627 3.002572 7.989463 1.508691 0.000000 2.329719 2.407832 6.655346 1.537780 1.534492 0.000000 4.106823 3.144396 7.051460 1.516066 2.593054 2.642393 0.000000 4.519975 4.605606 8.110554 1.517078 2.623528 2.585038 2.530962 0.000000 4.751604 4.323024 9.231937 2.632753 1.479796 2.599561 3.893429 3.091529 0.000000 1.355655 1.219876 5.500705 2.625610 2.598333 1.470739 3.061733 3.855062 3.811156 0.000000 5.834059 5.130979 10.328551 3.818950 2.524100 3.810651 4.878046 4.305609 1.343013 4.833678 0.000000 1.453549 2.678868 3.593350 4.866595 4.970754 3.684799 5.068734 5.873478 6.051138 2.394927 7.030159 0.000000 6.983114 6.540478 11.572388 5.055439 3.892886 5.019787 6.225454 5.211145 2.479694 6.129014 1.507816 8.219311 0.000000 6.344731 5.133630 10.625075 4.453492 3.093917 4.493166 5.139909 5.254264 2.529247 5.192666 1.506321 7.349138 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0.000000 5.529207 5.323568 9.030507 2.153007 3.077559 3.470937 2.814473 1.094890 3.346195 4.731734 4.344000 6.854627 5.161842 5.213610 7.120727 7.802582 8.552138 8.259333 8.122367 9.786734 9.693191 9.767047 3.832414 3.670907 2.588439 3.796767 3.211546 1.769601 1.770272 0.000000 4.871764 4.918422 9.363631 2.890223 2.182984 2.805019 4.331166 2.857478 1.086948 4.170208 2.082492 6.262806 2.638500 3.489535 7.176637 7.009517 8.130111 8.300419 6.786486 9.321389 9.467905 9.739754 3.113365 2.571212 4.626574 4.779341 5.035083 3.835846 2.234455 3.198060 0.000000 2.071365 2.495907 4.245002 5.198935 5.019953 3.965230 5.380466 6.372039 6.063682 2.580900 6.875471 1.092202 8.085144 7.010891 2.192622 2.148757 3.067012 3.120001 2.902664 4.463896 5.460299 6.407640 4.865079 4.290107 6.434804 4.857143 5.398429 6.466930 6.538229 7.293369 6.418180 0.000000 2.516537 3.104469 2.819912 4.582526 5.271612 4.023362 4.257660 5.446375 6.588272 2.965030 7.704670 2.175748 9.005114 8.016949 1.092938 3.107182 3.107069 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7.130749 7.085583 7.932487 7.174487 5.606435 6.171094 3.410063 8.208039 9.463797 9.895856 1.756771 0.000000 6.924015 6.816676 11.521832 5.055319 4.089251 4.989657 6.370023 4.940521 2.610625 6.219887 2.170067 8.236599 1.092428 3.482412 9.287190 8.903054 10.117109 10.410284 8.436356 11.251649 11.446327 11.729030 4.694384 4.746806 6.459001 6.719896 7.189794 5.947719 4.266405 4.947640 2.299114 8.224795 9.002177 9.740351 1.775092 1.775107 0.000000 5.808873 4.314614 9.864919 4.001994 2.713021 4.074103 4.440411 5.046734 2.719495 4.564937 2.186707 6.711574 3.493127 1.089953 7.431616 7.932167 9.046003 8.869797 8.015375 10.471633 11.057485 11.643697 2.041872 4.772461 4.523495 4.091131 5.504502 6.012953 5.232063 5.064563 3.795473 6.342960 7.258184 7.404699 3.799167 3.800810 4.337061 0.000000 6.685198 5.520549 10.980074 5.304840 3.850281 5.085249 6.028149 6.159608 3.239871 5.624704 2.146649 7.582806 2.781446 1.096369 8.546306 8.613541 9.845620 9.896072 8.403091 11.184269 11.809985 12.419216 3.469649 5.509935 6.160821 5.746104 7.063238 7.189889 6.059003 6.212894 4.115684 7.120899 8.501715 8.583033 3.132837 2.592584 3.784971 1.770123 0.000000 7.311510 6.011787 11.516729 5.045202 3.853564 5.342972 5.603055 5.700939 3.240307 6.113265 2.145755 8.335287 2.777396 1.096344 9.092978 9.480145 10.629053 10.511058 9.435344 12.020445 12.520173 13.028057 3.526931 5.856870 5.425284 5.476344 6.687685 6.759140 5.749376 5.451182 4.115420 8.018818 8.849199 9.124758 2.588808 3.126971 3.781806 1.769037 1.755844 0.000000 3.242120 4.700490 5.497524 6.568707 6.208087 5.067422 7.251919 7.393011 6.755771 4.219785 7.517545 2.825625 8.346869 7.971299 4.209720 2.124097 3.276079 4.347003 1.095216 4.000311 4.922774 5.843533 6.370373 4.805495 8.305893 6.982681 7.290683 7.516100 7.157689 8.415697 6.789075 2.705313 4.923208 4.780142 9.400277 8.270574 8.264096 7.628577 7.878484 9.059019 0.000000 2.689313 4.724966 5.465321 5.758300 5.649652 4.328635 6.610474 6.280127 6.124379 3.851477 7.089520 2.897160 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10.642266 11.190760 12.156852 3.576214 3.712995 2.239143 0.000000 5.522731 7.010477 2.736695 8.873878 9.249673 7.811120 8.955332 9.520583 10.240888 6.721701 11.293396 4.416549 12.342125 11.727921 4.161991 3.344886 2.129440 2.740504 4.131547 1.095105 2.092201 3.197378 9.395755 7.694880 10.014702 8.746980 8.415597 9.096738 9.608472 10.558733 10.223560 4.937675 4.831699 4.678163 13.312762 12.521558 12.183496 11.124365 11.898617 12.731843 4.775725 4.939376 3.788640 1.759276 0.000000 6.579173 8.601551 5.090732 9.001295 9.765018 8.244282 9.334089 8.959874 10.512766 7.811467 11.768228 6.345851 12.568544 12.643666 6.179417 5.301221 4.517075 5.083895 5.666156 3.733963 2.270289 1.066277 10.325095 7.746389 10.254806 9.621452 8.597228 8.247511 8.863259 9.957262 10.097677 7.311450 6.129053 7.125221 13.481849 12.958291 12.077159 12.240975 13.030433 13.554033 6.735191 5.702828 5.228640 4.225462 4.220974 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:-.54,.2342,-.1811;.7432,-.8806,-1.6656;-4.6684,-1.8034,-.7643;2.4832,-1.3679,.9501;3.1444,-.3478,.0566;1.6694,-.1672,.4394;2.2243,-2.75,.3835;2.7704,-1.3791,2.4397;4.1398,.6362,.5369;.6269,-.3247,-.586;5.2357,1.0548,-.117;-1.666,.1429,-1.0957;6.1628,2.0698,.5025;5.6595,.5861,-1.4844;-2.3184,-1.2413,-1.1117;-2.7329,1.089,-.5929;-3.9158,.4569,-.4454;-3.768,-.9684,-.7657;-2.4057,2.5179,-.3558;-5.2419,1.0364,-.0268;-5.5142,.8257,1.3958;-5.7247,.6483,2.5679;3.2691,-.6917,-.9636;1.445,.5818,1.1883;3.0853,-3.393,.5921;2.0649,-2.7359,-.6944;1.3461,-3.2018,.8561;1.9585,-1.8836,2.9724;2.8747,-.3767,2.8568;3.6957,-1.9298,2.6382;3.9501,1.0561,1.5213;-1.3243,.453,-2.0857;-1.8807,-1.8889,-.3478;-2.2406,-1.7504,-2.0731;7.1759,1.6612,.5979;6.2449,2.958,-.1354;5.8248,2.3867,1.4918;4.9877,-.151,-1.9243;5.7276,1.4381,-2.171;6.6623,.1456,-1.437;-1.9498,2.9499,-1.253;-1.6612,2.5976,.4431;-3.2799,3.1061,-.0777;-5.2763,2.1062,-.247;-6.036,.5623,-.6131;-5.9141,.4919,3.6056; 0.5523461 0.1090739 0.1060675 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= 1.01D-06 NBF= 1074 NBsUse= 1073 1.00D-06 EigRej= 3.56D-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= 1145 1145 1145 1145 1145 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.390685645019 -964.446846762136 -0.056161117117 -964.446905692349 -0.000058930214 -964.447062107225 -0.000156414875 -964.447083057459 -0.000020950235 -964.447086625771 -0.000003568312 -964.447086740917 -0.000000115146 -964.447086768622 -0.000000027705 -964.447086769244 -0.000000000623 -964.447086769363 -0.000000000118 -964.447086769231 0.000000000132 -964.447086769429 -0.000000000198 -964.447086769 12 9.598337284420e+02 -5.694246680804e+03 2.045189056336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412647802 LenY= 1411192160 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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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 -0.524034 -0.803468 -0.895836 0.304610 0.313881 -0.161202 -0.562732 -0.502304 -0.677321 0.363252 0.448679 0.398436 -0.583620 -0.563287 -0.055891 0.086080 0.309175 0.014997 -0.510706 -0.327228 0.084721 -0.214767 0.146998 0.137295 0.149827 0.167384 0.157179 0.152077 0.162726 0.153869 0.153386 0.157878 0.222359 0.176961 0.169276 0.167921 0.142077 0.165369 0.165833 0.166612 0.179924 0.186558 0.154488 0.181134 0.187684 0.253752 -0.00000 4.7708 5.6404 1.3910 7.5172 -148.3943 -132.8422 -129.1095 -20.7345 4.3197 -8.0082 -11.6123 3.9398 7.6725 -20.7345 4.3197 -8.0082 228.4119 20.5676 21.0230 27.8079 116.9131 -9.2219 -25.4574 5.8432 -1.3096 18.6186 -12400.8533 -1644.7628 -1145.5469 -406.0826 -78.8310 -102.9434 -37.1015 -106.2857 -1.5796 -2365.9294 -2012.6230 -490.1908 -122.2410 19.9930 19.6630 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON31 ALCAMI 2024-09-05T00:00:00.000 0 Single Point Prallethrin_RR CONF66 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.4470868 RMSD=1.789e-09 Dipole=-1.8062805,2.3357001,-0.1695074 Quadrupole=-7.4702094,0.2397967,7.2304128,15.1164439,5.9613475,4.8079619 PG=C01 [X(C19H24O3)] 0 0.4170833428 0.1837368671 0.1988437745 0 -0.88472121 -1.1030205886 1.5188758601 0 4.4799517467 -2.0504039784 0.3914419449 0 -2.6735611588 -1.1289112719 -1.1091108549 0 -3.2878620305 -0.2366625085 -0.0590268488 0 -1.8125428085 -0.0470583565 -0.4360523203 0 -2.4552840632 -2.5889958536 -0.7641997126 0 -2.9798930898 -0.9032421571 -2.5777018277 0 -4.2548728494 0.840550816 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