Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Imiprothrin_RS CONF17 water EM64L-G16RevC.01 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 638 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H22N2O4)] C1[X(C17H22N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 296.1928999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0531,1.1962,.0028;1.5266,1.5368,-2.158;-1.5045,1.7106,2.451;-1.5692,.793,-2.0085;-1.264,1.4995,.1732;-3.1536,.4817,-.3629;3.8264,-.1001,.1861;2.8418,-1.1979,-.0093;2.8417,-.0092,-.9728;5.2536,-.363,-.2351;3.738,.8207,1.3778;1.7364,-1.4658,.943;1.7574,.9735,-1.1113;.5901,-2.0694,.6215;-.4847,-2.2884,1.6401;.2571,-2.5007,-.7731;-.0001,2.1457,-.0046;-1.9058,1.3394,1.375;-1.9706,.8905,-.869;-3.1967,.6315,1.072;-4.0215,-.4386,-1.0598;-3.6949,-1.8359,-.7841;-3.4209,-2.978,-.5322;3.2402,-2.0864,-.4927;3.2814,-.217,-1.9412;5.7632,.5673,-.4925;5.8105,-.8321,.5783;5.308,-1.0246,-1.1002;4.1419,1.8044,1.1323;2.7334,.9602,1.7664;4.3445,.4139,2.1894;1.8855,-1.1542,1.9727;-.1861,-1.95,2.6321;-1.394,-1.75,1.36;-.7631,-3.3432,1.7072;1.1185,-2.501,-1.439;-.1755,-3.5036,-.7809;-.495,-1.8365,-1.2083;.1628,2.8147,.8363;-.0152,2.7301,-.9208;-3.2301,-.3292,1.593;-4.0499,1.2291,1.3998;-3.9641,-.2417,-2.13;-5.0518,-.2364,-.7643;-3.1759,-3.9926,-.3109; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476449/Gau-4063269.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476449/" 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 Imiprothrin_RS CONF17 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 -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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3367 1.418 1.2109 1.2069 1.2121 1.4306 1.3718 1.3987 1.3501 1.4434 1.4442 1.4875 1.5235 1.5111 1.5086 1.53 1.4834 1.0872 1.4699 1.0836 1.0915 1.0917 1.0904 1.0913 1.0861 1.0918 1.3348 1.086 1.4969 1.4972 1.0899 1.0932 1.0929 1.0888 1.0922 1.0938 1.0869 1.0868 1.5031 1.0933 1.092 1.4611 1.0897 1.0908 1.2012 1.0671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 119.904 125.0946 123.3898 111.4489 111.5566 122.5899 121.8621 117.3969 121.0265 114.1286 121.7778 112.4416 122.8314 114.772 122.9924 110.7909 114.2607 126.0369 113.9615 125.3621 114.4441 110.0766 110.9984 110.4179 111.9524 107.6841 107.8613 107.7592 110.5339 114.5313 109.0971 107.8876 107.3044 107.2003 124.5373 117.0353 118.4241 122.8585 114.9319 122.2095 121.2563 123.0643 115.5952 112.1597 110.5342 111.4596 107.9535 108.2731 106.2137 113.1984 111.0511 110.4059 107.9822 107.5032 106.4008 110.677 107.2703 112.0102 108.3151 109.5967 108.8607 126.1306 127.5966 106.2696 124.6282 128.1903 107.1659 102.9215 112.543 112.2406 110.1248 110.6541 108.3004 112.5817 109.0926 108.5874 110.2665 109.7156 106.3929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 A82 A83 21 22 21 22 22 23 22 23 23 45 23 45 1 7 1 7 -1 -1 -2 -2 179.4251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9305 178.8171 180.1429 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 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 42 -1.2105 178.6764 113.0731 -128.9528 -9.5584 94.6293 -22.7049 -141.3447 -82.1447 160.5211 41.8813 -0.2683 179.1217 176.8381 -3.772 3.3602 -175.304 -173.8042 7.5316 173.1053 -8.2932 15.2569 -166.1416 5.8833 -112.6352 124.8822 163.9176 45.3991 -77.0834 86.8755 -35.872 -151.4342 -68.7373 168.5151 52.953 143.7749 -2.9775 -0.6639 -147.4163 -137.7473 4.2402 2.5643 144.5518 153.5526 -87.1021 32.9606 84.9532 -155.7016 -35.6388 -59.0766 60.2686 -179.6686 -150.6994 -28.5942 91.538 -77.6447 44.4605 164.5928 63.2631 -174.6317 -54.4995 -2.0753 -143.7921 138.3241 -3.3926 154.8249 -25.8467 80.9124 -99.7592 -58.2702 121.0582 -43.5483 136.3394 30.1683 -149.944 173.2622 -6.8502 -179.2661 -2.7512 1.4141 177.929 -2.8993 117.6288 -124.4915 -179.6611 -59.133 58.7467 14.1842 135.8423 -106.3836 -169.119 -47.4609 70.3132 178.2414 -61.5609 58.143 -1.1368 119.0609 -121.2352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 661 A 638 A 1004 661 2079.8907337212 45 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= 638 RedAO= T EigKep= 1.38D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 Berny optimization. local minimum Step number 23 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00213 0.00379 0.00621 0.00652 0.00965 0.01119 0.01209 0.01248 0.01349 0.01510 0.01702 0.01855 0.01882 0.01932 0.02120 0.02159 0.02352 0.02516 0.03207 0.03511 0.03730 0.03787 0.04069 0.04562 0.04810 0.05442 0.05510 0.05638 0.05826 0.05964 0.06913 0.07053 0.07142 0.07280 0.07350 0.07431 0.07489 0.07635 0.08201 0.08345 0.08592 0.08658 0.09174 0.09570 0.09778 0.10126 0.11223 0.11530 0.13733 0.14740 0.15177 0.15917 0.15982 0.15999 0.16001 0.16003 0.16006 0.16007 0.16018 0.16022 0.16050 0.16061 0.16084 0.16149 0.16420 0.17488 0.18057 0.19479 0.22103 0.23081 0.23343 0.23987 0.24609 0.24797 0.24866 0.25049 0.25160 0.25621 0.25748 0.26661 0.28377 0.30424 0.31190 0.31439 0.31626 0.32554 0.32982 0.33577 0.34363 0.34385 0.34465 0.34495 0.34546 0.34593 0.34614 0.34635 0.34647 0.34688 0.34741 0.34792 0.34842 0.34877 0.35045 0.35125 0.35202 0.35218 0.35287 0.35427 0.35576 0.35597 0.36370 0.37028 0.37283 0.37619 0.39504 0.40446 0.42802 0.45139 0.47578 0.50727 0.53010 0.58565 0.60866 0.97866 1.00121 1.01091 1.04487 3.07375 -3.60269668e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.55687 2.71949 2.31082 2.30030 2.30760 2.71739 2.60633 2.67505 2.56610 2.75638 2.76092 2.82739 2.91260 2.86980 2.86526 2.92663 2.81710 2.05535 2.77767 2.04589 2.06840 2.06914 2.06502 2.06785 2.05483 2.06871 2.53043 2.05500 2.84326 2.84418 2.06424 2.06745 2.07183 2.06048 2.07033 2.07103 2.05377 2.05160 2.85487 2.06511 2.06426 2.76894 2.06163 2.06348 2.27240 2.01497 2.07991 2.17655 2.16081 1.94429 1.94573 2.13290 2.13216 2.05589 2.10038 1.99482 2.11052 1.97144 2.14469 2.00104 2.16126 1.92083 1.99264 2.20444 1.99759 2.18820 1.99862 1.91495 1.93178 1.91841 1.95016 1.88438 1.89040 1.88687 1.92345 1.97638 1.90351 1.88901 1.88072 1.88815 2.18730 2.02746 2.06820 2.14061 2.00414 2.13840 2.11988 2.15143 2.01101 1.95623 1.92614 1.93454 1.89412 1.89500 1.85444 1.97081 1.93141 1.91978 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2.75635 2.76090 2.82744 2.91256 2.86979 2.86527 2.92658 2.81712 2.05535 2.77769 2.04590 2.06839 2.06913 2.06502 2.06785 2.05483 2.06870 2.53042 2.05500 2.84327 2.84417 2.06424 2.06745 2.07183 2.06047 2.07034 2.07101 2.05378 2.05159 2.85487 2.06510 2.06428 2.76895 2.06163 2.06348 2.27240 2.01497 2.07995 2.17656 2.16080 1.94429 1.94579 2.13298 2.13225 2.05592 2.10034 1.99486 2.11046 1.97147 2.14462 2.00109 2.16123 1.92091 1.99264 2.20440 1.99759 2.18828 1.99862 1.91492 1.93177 1.91839 1.95014 1.88439 1.89041 1.88688 1.92344 1.97636 1.90350 1.88901 1.88074 1.88818 2.18730 2.02746 2.06820 2.14065 2.00413 2.13838 2.11988 2.15145 2.01100 1.95623 1.92616 1.93452 1.89413 1.89500 1.85443 1.97081 1.93136 1.91980 1.89455 1.88668 1.85653 1.92759 1.85884 1.93508 1.89410 1.90782 1.93972 2.19843 2.22737 1.85729 2.17312 2.24052 1.86933 1.79803 1.95757 1.95797 1.92346 1.92402 1.90114 1.96918 1.88567 1.88785 1.92335 1.92083 1.87400 3.11549 3.13695 3.12714 3.14625 -0.02174 3.11198 2.00855 -2.22126 -0.10888 1.50112 -0.53044 -2.64854 -1.57590 2.67573 0.55763 -0.00228 3.12570 3.08169 -0.07351 0.05283 -3.06816 -3.03175 0.13044 3.02890 -0.13434 0.27907 -2.88417 0.08862 -1.97937 2.15746 2.83864 0.77065 -1.37570 1.49750 -0.63319 -2.65665 -1.21096 2.94153 0.91808 2.48815 -0.06733 -0.04303 -2.59851 -2.40100 0.08707 0.04746 2.53553 2.67515 -1.52804 0.56678 1.47034 -2.73284 -0.63803 -1.03362 1.04638 3.14120 -2.65519 -0.53657 1.56674 -1.38730 0.73132 2.83463 1.06958 -3.09498 -0.99167 -0.04125 -2.50444 2.40751 -0.05568 2.57235 -0.59273 1.27113 -1.89395 -1.15281 1.96530 -0.69165 2.44209 0.58854 -2.56091 3.07842 -0.07103 3.11790 -0.07018 0.00030 3.09540 -0.00510 2.10822 -2.12543 -3.10373 -0.99041 1.05913 0.13825 2.26594 -1.97097 -3.04717 -0.91948 1.12680 3.12082 -1.07069 1.02841 -0.00686 2.08481 -2.09927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001680 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.716904e-08 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.353 1.4391 1.2228 1.2173 1.2211 1.438 1.3792 1.4156 1.3579 1.4586 1.461 1.4962 1.5413 1.5186 1.5162 1.5487 1.4907 1.0876 1.4699 1.0826 1.0945 1.0949 1.0928 1.0943 1.0874 1.0947 1.339 1.0875 1.5046 1.5051 1.0924 1.094 1.0964 1.0904 1.0956 1.0959 1.0868 1.0857 1.5107 1.0928 1.0924 1.4653 1.091 1.0919 1.2025 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 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 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 119.1703 124.7073 123.8052 111.3999 111.4821 122.2061 122.164 117.7937 120.3429 114.2948 120.9238 112.9551 122.8817 114.6511 123.8313 110.0557 114.1697 126.3052 114.4536 125.3745 114.5126 109.7188 110.683 109.9168 111.7358 107.9669 108.3122 108.1095 110.2055 113.2381 109.0628 108.2325 107.7575 108.1829 125.3231 116.1647 118.4991 122.648 114.8289 122.5214 121.4604 123.2681 115.2225 112.0837 110.3594 110.8411 108.525 108.5756 106.2515 112.9191 110.6615 109.9951 108.5493 108.0969 106.3726 110.445 106.5034 110.8729 108.5223 109.31 111.1364 125.9611 127.6186 106.415 124.5118 128.3702 107.1058 103.0199 112.1589 112.1848 110.2008 110.2434 108.9264 112.8269 108.0408 108.1657 110.2007 110.0556 107.3708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 A81 A82 21 22 21 22 23 22 23 45 23 1 7 1 -1 -1 -2 178.5067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7342 179.1742 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 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 -1.2479 178.2951 115.0783 -127.2731 -6.2439 86.0096 -30.3899 -151.7456 -90.2902 153.3103 31.9546 -0.1246 179.0916 176.5736 -4.2103 3.0354 -175.7858 -173.698 7.4808 173.5284 -7.7105 16.0096 -165.2294 5.0916 -113.3888 123.635 162.6214 44.141 -78.8352 85.7845 -36.2965 -152.2303 -69.3604 168.5586 52.6248 142.5611 -3.8589 -2.4629 -148.8829 -137.5761 4.9894 2.7083 145.2738 153.2808 -87.544 32.48 84.2507 -156.574 -36.5501 -59.2162 59.9591 179.983 -152.1113 -30.7215 89.7881 -79.4626 41.9272 162.4368 61.3045 -177.3057 -56.7961 -2.3623 -143.4893 137.9376 -3.1894 147.3888 -33.9542 72.8296 -108.5134 -66.0466 112.6104 -39.6207 139.9229 33.7244 -146.732 176.3801 -4.0763 178.6455 -4.0239 0.0171 177.3477 -0.2964 120.7868 -121.7829 -177.8294 -56.7462 60.684 7.9761 129.8851 -112.8697 -174.5407 -52.6318 64.6135 178.7966 -61.3632 58.9057 -0.4024 119.4378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0551003783 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0531,1.1962,.0028;1.5266,1.5368,-2.1581;-1.5045,1.7106,2.451;-1.5691,.793,-2.0085;-1.264,1.4995,.1732;-3.1536,.4817,-.3629;3.8264,-.1001,.1861;2.8418,-1.1978,-.0093;2.8417,-.0093,-.9728;5.2536,-.363,-.2351;3.738,.8207,1.3778;1.7364,-1.4658,.943;1.7574,.9735,-1.1113;.5901,-2.0694,.6215;-.4847,-2.2884,1.6401;.2571,-2.5007,-.7731;-.0001,2.1457,-.0046;-1.9058,1.3394,1.375;-1.9706,.8905,-.869;-3.1967,.6315,1.072;-4.0215,-.4386,-1.0598;-3.6949,-1.8359,-.7841;-3.4209,-2.978,-.5322;3.2402,-2.0864,-.4927;3.2814,-.217,-1.9412;5.7632,.5673,-.4925;5.8105,-.8321,.5783;5.308,-1.0246,-1.1003;4.1419,1.8044,1.1323;2.7334,.9602,1.7664;4.3445,.4139,2.1894;1.8855,-1.1542,1.9727;-.1861,-1.95,2.6321;-1.394,-1.75,1.36;-.7631,-3.3432,1.7072;1.1185,-2.501,-1.4391;-.1755,-3.5035,-.7809;-.495,-1.8365,-1.2083;.1628,2.8147,.8363;-.0152,2.7301,-.9208;-3.2301,-.3292,1.5929;-4.0498,1.2291,1.3998;-3.9641,-.2417,-2.13;-5.0518,-.2364,-.7643;-3.1759,-3.9926,-.3109; 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5.048616 3.869829 4.804893 6.336567 5.250409 2.469017 4.820547 1.496909 0.000000 3.860380 4.453180 5.588646 3.963625 4.383001 4.549287 4.407064 2.993491 3.595419 5.461090 5.270123 2.490825 3.799402 1.497226 2.533550 0.000000 1.417956 2.709054 2.912496 2.882245 1.430620 3.583558 4.440901 4.388061 3.695500 5.826460 4.199937 4.117723 2.384820 4.301986 4.754036 4.716478 0.000000 3.264724 4.929829 1.206857 3.443885 1.371803 2.305021 6.028577 5.558201 5.465344 7.533119 5.667560 4.617496 4.442380 4.291555 3.905243 4.902973 2.486995 0.000000 3.161643 3.782818 3.451422 1.212074 1.398707 1.350124 5.974898 5.315923 4.896774 7.359476 6.135201 4.751545 3.736789 4.188058 4.313816 4.058593 2.491086 2.289429 0.000000 4.418458 5.793358 2.435046 3.487835 2.301442 1.443391 7.116449 6.401478 6.407358 8.608442 6.943992 5.361944 5.424688 4.673065 4.025320 5.014377 3.697339 1.503137 2.310462 0.000000 5.436234 5.990807 4.824892 2.903620 3.588891 1.444229 7.953330 6.984539 6.877133 9.311952 8.230223 6.182151 5.949153 5.172275 4.818649 4.758228 4.895251 3.683169 2.451353 2.523883 0.000000 5.688182 6.366036 5.276402 3.595704 4.236738 2.416898 7.779654 6.613222 6.789601 9.085446 8.184008 5.711228 6.142244 4.515615 4.047983 4.007542 5.487388 4.236134 3.226992 3.127466 1.461146 0.000000 6.142183 6.892338 5.878303 4.452980 5.019697 3.474097 7.830780 6.531713 6.944608 9.064937 8.326320 5.573206 6.539480 4.271351 3.716908 3.716699 6.183194 4.957107 4.145120 3.956252 2.662182 1.201198 0.000000 3.975526 4.340197 6.752417 5.806786 5.795686 6.891488 2.179432 1.087200 2.168862 2.662775 3.492600 2.169790 3.456105 2.874857 4.297059 3.024680 5.352393 6.458030 6.012975 7.160238 7.467815 6.945671 6.720594 0.000000 3.277426 2.490349 6.775814 4.955029 5.298814 6.662437 2.199093 2.210753 1.083618 2.611816 3.507272 3.502158 2.104406 4.152342 5.594643 3.965571 4.483336 6.350309 5.473492 7.194785 7.359179 7.254484 7.384365 2.365295 0.000000 4.777625 4.654256 7.924040 7.490794 7.119902 8.918107 2.158021 3.447285 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3.479710 1.086115 2.749014 3.038689 3.883668 4.574438 4.955615 3.466063 4.671085 5.392362 5.979638 7.454646 7.459543 7.659476 3.826515 3.928366 3.799529 3.753988 4.334238 1.760342 0.000000 4.028187 5.301041 5.996716 7.262009 6.057900 7.920831 2.132035 3.112860 3.526537 2.703360 1.091759 3.447968 4.230842 4.766584 5.561051 5.828964 5.165984 6.370679 7.032821 7.626592 9.015111 8.861890 8.900131 3.829429 4.311535 3.037842 2.509436 3.717410 1.758341 1.752964 0.000000 3.177689 4.942978 4.464067 5.619265 4.494353 5.789934 2.840778 2.201064 3.301670 4.104211 2.772346 1.086033 3.748911 2.083586 2.648577 3.464622 4.284142 4.577020 5.208188 5.461528 6.678293 6.261330 6.144763 2.963517 4.259708 4.906838 4.177784 4.601470 3.814571 2.287356 2.924458 0.000000 4.283407 6.167404 3.895015 5.565325 4.371167 4.867190 5.050245 4.087886 5.092093 6.350567 4.964725 2.604494 5.131991 2.158525 1.089857 3.477784 4.874564 3.918952 4.848817 4.261664 5.533931 4.898438 4.640426 4.639227 5.995138 7.175905 6.436378 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3.030204 1.094548 2.786985 4.753122 4.087704 5.930505 7.218372 6.332784 5.992902 7.814575 7.881894 9.047082 9.999113 9.879936 9.914916 3.678687 3.006090 0.000000 5.201105 5.662514 7.701258 8.258301 7.467093 9.184986 2.153609 3.065821 3.473700 1.094940 2.781212 4.148514 4.769974 5.411545 6.575760 6.058125 6.573773 7.926179 8.238222 9.070765 10.114093 9.776848 9.627936 3.082204 3.660194 1.770962 0.000000 4.941900 4.738267 7.960210 7.493904 7.204747 8.774404 2.174740 2.717530 2.693190 1.092762 3.483894 4.154592 4.098620 5.182770 6.575198 5.380546 6.314000 7.917966 7.721606 8.942913 9.563487 9.220907 9.080739 2.415686 2.376017 1.773067 1.771116 0.000000 3.308042 4.288727 5.517040 6.756344 5.452567 7.553827 2.154634 3.476835 3.085773 2.795254 1.094256 4.081516 3.404778 5.245100 6.192017 6.015286 4.299037 5.902697 6.549213 7.306585 8.779878 8.875031 9.098379 4.323110 3.802468 2.605980 3.157080 3.794600 0.000000 2.355075 4.130355 4.034381 5.789042 4.226259 6.182590 2.186853 2.782684 2.876398 3.490578 1.087368 2.747401 2.994788 3.802596 4.539446 4.802495 3.413363 4.443875 5.360665 5.785292 7.393660 7.403093 7.591302 3.821027 3.901728 3.803505 3.773423 4.337209 1.767575 0.000000 3.978255 5.347974 5.629006 7.400355 5.972878 7.851060 2.140460 3.105285 3.540333 2.742762 1.094713 3.413567 4.237567 4.712769 5.502446 5.779983 5.142494 6.133556 7.047250 7.421318 8.989114 8.836648 8.858106 3.836962 4.340791 3.088640 2.541903 3.750474 1.768186 1.767391 0.000000 3.367747 5.083543 4.399803 5.923462 4.664463 5.923290 2.870450 2.198763 3.380550 4.098035 2.830799 1.087458 3.887707 2.089304 2.663416 3.478653 4.515394 4.608546 5.428706 5.487323 6.813337 6.362379 6.195305 2.918400 4.314103 4.923807 4.130232 4.576879 3.897303 2.416369 2.892560 0.000000 4.413348 6.247598 3.879160 5.759802 4.499058 4.929689 5.075767 4.107741 5.150539 6.370756 4.973682 2.617363 5.218499 2.166293 1.092351 3.488449 5.049218 3.948748 4.990363 4.249989 5.579791 4.937109 4.659065 4.652887 6.047383 7.200545 6.432469 6.724373 5.954135 4.242652 5.073633 2.330598 0.000000 4.110665 5.657567 3.540073 4.342593 3.488065 3.330780 5.618099 4.530705 5.191799 7.016466 5.690941 3.198977 4.882073 2.146184 1.094048 2.785310 4.409433 3.072370 3.567754 2.929611 3.825891 3.190089 3.083120 5.079290 5.995644 7.774254 7.329608 7.243618 6.548843 4.871094 6.093438 3.426654 1.774704 0.000000 5.201267 6.569232 5.106701 5.673953 5.111233 4.933691 5.829935 4.531855 5.585886 7.017816 6.135841 3.211484 5.711260 2.153965 1.096365 2.822935 5.835488 4.788200 5.117149 4.641962 5.126337 4.088314 3.441980 4.751973 6.267294 7.939410 7.165504 7.103926 7.136764 5.530484 6.332321 3.440711 1.777150 1.752232 0.000000 3.659879 3.683080 5.946234 4.132840 4.608731 5.138787 3.923216 2.606194 2.885744 4.872550 4.971211 2.670807 3.185038 2.175385 3.491717 1.090358 4.631472 5.317235 4.400574 5.661914 5.465179 4.860961 4.637280 2.553916 3.051498 5.645413 5.505548 4.578068 5.711452 4.782734 5.614649 3.751733 4.326249 3.811598 3.797374 0.000000 4.763738 5.203513 6.082588 4.582412 5.032806 4.888338 5.303143 3.852632 4.503765 6.318204 6.148694 3.266972 4.672503 2.151547 2.761319 1.095572 5.513302 5.397719 4.616730 5.323260 4.871706 3.863351 3.279638 3.761722 4.799348 7.191160 6.766769 6.067584 7.019124 5.778862 6.636536 4.158532 3.783441 3.053971 2.598385 1.774597 0.000000 3.453071 3.890522 4.866654 2.874516 3.412899 3.441379 4.913572 3.716339 3.856624 6.148106 5.560454 3.169425 3.493497 2.143448 2.840192 1.095940 3.934540 4.018002 2.924194 4.061115 3.713234 3.181097 3.187867 4.036870 4.288865 6.833834 6.774752 6.064570 6.269374 5.030304 6.266401 4.066034 3.817741 2.644614 3.243945 1.769841 1.754498 0.000000 2.034879 3.525316 2.627860 3.899108 2.059583 4.245054 4.739611 4.957566 4.302839 6.092061 4.110606 4.686833 3.125365 4.922721 5.331947 5.375121 1.086811 2.632322 3.349720 4.040187 5.660501 6.303144 6.991575 5.994332 5.155304 6.135561 6.725406 6.712025 4.077128 3.277643 4.985404 4.757560 5.350986 4.946339 6.399484 5.547138 6.398134 4.895163 0.000000 2.088771 2.285377 3.889827 2.643325 2.068558 3.908788 4.919307 4.954148 3.951652 6.170663 4.816239 4.957202 2.493846 4.981155 5.655647 4.912724 1.085658 3.324163 2.658620 4.334359 5.110895 5.821276 6.572318 5.828349 4.518761 6.198691 7.013451 6.535345 4.773781 4.206741 5.848301 5.397350 6.002201 5.211952 6.611590 4.897245 5.921684 4.263719 1.791852 0.000000 4.801269 6.353142 2.820716 4.151022 3.053601 2.127020 7.118144 6.290798 6.579377 8.613487 6.901274 5.070036 5.817229 4.192831 3.277684 4.571003 4.392544 2.148659 3.040417 1.092811 2.787878 2.890672 3.446103 7.002892 7.417719 9.198193 9.013894 8.952317 7.547663 5.904459 7.408376 5.169283 3.547235 2.227596 3.816065 5.525493 4.898008 3.953614 4.740301 5.113265 0.000000 5.271950 6.693800 2.808083 4.257665 3.059410 2.126984 8.000491 7.409947 7.397419 9.515961 7.608264 6.348400 6.360032 5.639525 4.932776 5.923701 4.390516 2.148855 3.105610 1.092359 3.014080 3.838961 4.736115 8.233530 8.230824 9.935972 9.998946 9.934610 8.046394 6.563090 8.210600 6.415083 5.107405 3.904358 5.570026 6.747703 6.383947 5.131380 4.531685 4.943736 1.778166 0.000000 5.754521 5.933399 5.584820 2.612186 3.969202 2.076544 8.312230 7.404826 7.130809 9.648584 8.599315 6.748555 6.109590 5.702476 5.570382 4.964745 5.118588 4.381262 2.615062 3.426949 1.090967 2.107411 3.218289 7.880561 7.528827 10.115260 10.375778 9.659203 9.058770 7.817104 9.422697 7.387805 6.393840 4.640623 5.865055 5.554872 5.143641 3.909646 5.932365 5.064517 3.808390 3.853258 0.000000 6.396991 7.098259 5.210051 3.860757 4.301779 2.078862 9.016267 8.103679 8.046405 10.448215 9.081143 7.171319 7.053716 6.088903 5.521717 5.709534 5.677987 4.148219 3.298896 2.773352 1.091946 2.106349 3.215221 8.663521 8.617248 10.963267 11.055228 10.582133 9.601827 8.170756 9.788469 7.600289 6.166942 4.465648 5.767820 6.517312 5.819390 4.754431 6.275473 5.877211 2.983160 2.841518 1.758942 0.000000 6.700133 7.397905 6.569125 5.306402 5.829504 4.485560 8.033022 6.655718 7.245037 9.219011 8.553854 5.663498 7.004509 4.328379 3.732398 3.769971 6.901414 5.744100 5.049191 4.863306 3.733611 2.268763 1.066274 6.743346 7.665842 10.061466 9.615621 9.082986 9.417198 7.905430 9.008713 6.237081 4.663753 3.364853 3.152936 4.688395 3.072445 3.547062 7.705672 7.335942 4.174549 5.629211 4.244146 4.242993 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1045,-1.2016,-.0114;-1.5257,-1.49,-2.2138;1.1746,-1.6449,2.5575;1.8032,-1.07,-1.9517;1.2107,-1.6008,.244;3.2148,-.7003,-.1449;-3.8165,.2207,.1595;-2.8038,1.2971,-.0743;-2.8395,.0739,-1.0235;-5.2528,.4994,-.2473;-3.7101,-.6802,1.3744;-1.689,1.5793,.8743;-1.7765,-.9328,-1.1546;-.4716,2.0177,.5298;.5822,2.3035,1.565;-.0349,2.2046,-.8984;-.0684,-2.2003,-.025;1.7228,-1.3755,1.5046;2.0718,-1.0982,-.7608;3.0863,-.7558,1.307;4.1997,.1521,-.8066;3.8938,1.5794,-.6783;3.6154,2.7424,-.552;-3.1871,2.1772,-.5856;-3.2777,.2708,-1.9937;-5.7769,-.4332,-.4789;-5.7846,.9905,.5743;-5.3063,1.15,-1.1236;-4.1635,-1.6536,1.1639;-2.6851,-.8451,1.6977;-4.2615,-.2275,2.2046;-1.9078,1.4311,1.9291;.223,2.1156,2.5794;1.4665,1.684,1.3891;.9194,3.3448,1.5012;-.8504,2.0802,-1.6115;.4047,3.1978,-1.0414;.7492,1.4808,-1.1483;-.2994,-2.8957,.7776;-.0326,-2.7074,-.9843;3.119,.2373,1.7619;3.8558,-1.381,1.7655;4.2392,-.1315,-1.8593;5.1796,-.0611,-.3745;3.3632,3.7728,-.4444; 0.4306689 0.1868224 0.1716576 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= 660 660 660 660 660 MxSgAt= 45 MxSgA2= 45. 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= 638 RedAO= T EigKep= 1.45D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 660 659 659 660 660 MxSgAt= 45 MxSgA2= 45. 1 1.39484695e+00 1.03603245e+00 1.44488548e+00 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 8 8 8 8 7 7 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 0.002054791 -0.003874203 0.012110710 -0.003055051 0.009231003 -0.016327462 0.005599519 0.005264062 0.015409804 0.005170869 -0.001550779 -0.015176487 0.004184891 0.002724878 0.001846549 -0.003750428 0.001105505 -0.001328340 0.005206881 0.000875821 0.004003967 -0.000648914 -0.007981373 0.003422216 -0.001966177 0.003447183 -0.009249550 0.003870116 -0.000872100 -0.001771910 -0.001003648 0.002715870 0.003809350 0.001477824 -0.000353370 0.002690415 0.008751083 -0.009031352 0.002518158 -0.000878281 -0.000423502 0.000603330 -0.002911708 0.000119262 0.002652487 -0.000401793 -0.000834914 -0.004104661 -0.002543392 0.012736559 -0.000177615 -0.004588895 -0.003804214 -0.005055605 -0.003850335 -0.000181906 0.001784637 -0.004320797 -0.000589189 0.007042119 -0.005546107 -0.004094629 -0.004041186 -0.001254941 -0.001835170 -0.000784465 0.000898041 -0.003212403 0.000699436 -0.000202772 -0.000048811 -0.000290031 -0.001117426 0.001182060 -0.000120706 0.000639314 0.002199930 -0.000340603 0.000621638 -0.000874358 0.002058434 -0.000325335 -0.001134538 -0.001349458 0.000760325 0.001749351 -0.001055065 -0.002265466 -0.000057175 -0.001531374 0.001435438 -0.001094766 0.001291912 0.000098063 0.000677202 0.000287924 0.000876853 0.000717749 0.001571045 -0.001336860 0.000581095 -0.000964927 -0.000468789 -0.002246333 -0.000380459 0.001454413 0.000501332 -0.000492707 -0.001179879 -0.001723829 0.000524973 -0.001773442 0.001687046 -0.000109834 0.000090402 -0.001200145 0.001633905 0.000883465 -0.002469385 -0.001615161 0.000746820 -0.000575198 -0.000115282 -0.000014083 0.000884643 0.000506379 0.001567044 0.000634834 -0.000907025 -0.001135668 0.000314952 0.000993304 0.000152394 0.000713307 -0.000171139 0.016327462 0.003924684 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1071.77441578004 -1071.77441651944 -0.000000739397 -1071.77441652068 -0.000000001237 -1071.77441652905 -0.000000008372 -1071.77441652960 -0.000000000554 -1071.77441652954 0.000000000060 -1071.77441652962 -0.000000000077 -1071.77441652955 0.000000000068 -1071.77441653 8 1.067274858576e+03 -6.644885459773e+03 2.433132196269e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323734244 LenY= 11323296662 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) PT95451.300S Sat Sep 7 14:32:06 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 O O O O N N 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 0.051571 -0.366960 -0.419557 -0.464704 0.126234 0.105287 0.005235 0.237661 -0.333497 -0.313230 -0.619941 -0.536584 0.082935 0.715523 -0.791518 -0.877894 -0.091736 0.232525 0.064300 -0.343466 -0.652437 1.353986 -1.275598 0.193924 0.191352 0.159556 0.164356 0.155527 0.165232 0.154744 0.162171 0.152742 0.154662 0.158149 0.168867 0.160563 0.162996 0.176522 0.234135 0.223805 0.250298 0.236913 0.239022 0.235813 0.210518 -0.00000 -19.17861 -19.13298 -19.12275 -19.12047 -14.38405 -14.36910 -10.32903 -10.31633 -10.31293 -10.27574 -10.24061 -10.22878 -10.19701 -10.18775 -10.18568 -10.18510 -10.17439 -10.17429 -10.15755 -10.15602 -10.15401 -10.15360 -10.15306 -1.12257 -1.09828 -1.07267 -1.03304 -1.00085 -0.94660 -0.88254 -0.81008 -0.80525 -0.76601 -0.74893 -0.73285 -0.71699 -0.69848 -0.68662 -0.68578 -0.65331 -0.64282 -0.60513 -0.57789 -0.55769 -0.54646 -0.53968 -0.52277 -0.51947 -0.50366 -0.49760 -0.49361 -0.48190 -0.47869 -0.46745 -0.46391 -0.46001 -0.45216 -0.44640 -0.44257 -0.43599 -0.42741 -0.42587 -0.42176 -0.40968 -0.40439 -0.40179 -0.38531 -0.37818 -0.37712 -0.37344 -0.36511 -0.35978 -0.34593 -0.33541 -0.32967 -0.32100 -0.31444 -0.30709 -0.30289 -0.29478 -0.29118 -0.28879 -0.27592 -0.27313 -0.23276 -0.03353 -0.02072 0.00044 0.00636 0.00899 0.01289 0.01768 0.01904 0.02507 0.02829 0.03059 0.03503 0.03922 0.04275 0.04552 0.04882 0.05430 0.05586 0.06038 0.06163 0.06513 0.06991 0.07585 0.07666 0.07844 0.08736 0.08881 0.09107 0.09806 0.10136 0.10701 0.10778 0.10972 0.11302 0.11658 0.11886 0.12049 0.12485 0.12894 0.13129 0.13357 0.13534 0.13981 0.14113 0.14525 0.14720 0.15366 0.15514 0.15766 0.16093 0.16138 0.16683 0.16982 0.17220 0.17292 0.17435 0.17762 0.18008 0.18167 0.18584 0.18767 0.18968 0.19558 0.19782 0.20008 0.20244 0.20433 0.20759 0.21003 0.21139 0.21260 0.21852 0.21903 0.22146 0.22206 0.22545 0.22593 0.23258 0.23827 0.23864 0.24145 0.24197 0.24621 0.24794 0.24957 0.25307 0.25727 0.25945 0.26245 0.26391 0.26595 0.26688 0.27136 0.27672 0.27790 0.28287 0.28769 0.29128 0.29371 0.29919 0.30106 0.30354 0.30910 0.31200 0.31470 0.31818 0.32103 0.32591 0.32824 0.32893 0.33412 0.33764 0.34166 0.34224 0.35063 0.35308 0.35627 0.35769 0.36210 0.36501 0.37025 0.37272 0.37950 0.38258 0.38424 0.39004 0.39310 0.40241 0.40563 0.40883 0.41442 0.41903 0.42366 0.43262 0.44093 0.44150 0.45070 0.45803 0.46582 0.46713 0.47168 0.47602 0.47906 0.48512 0.49828 0.51222 0.51415 0.52819 0.53329 0.53843 0.53913 0.55402 0.55896 0.56196 0.57002 0.57205 0.57336 0.58343 0.59588 0.60016 0.60118 0.61376 0.62013 0.62624 0.62850 0.63545 0.64120 0.64275 0.65130 0.65794 0.66304 0.66436 0.67013 0.67051 0.67786 0.68045 0.68258 0.68940 0.69015 0.69797 0.70703 0.70940 0.71118 0.71255 0.72028 0.72138 0.72659 0.72894 0.73157 0.73463 0.73902 0.74425 0.75121 0.75560 0.75707 0.75932 0.76222 0.76550 0.77725 0.78259 0.78429 0.79206 0.79671 0.79753 0.80660 0.81826 0.82144 0.83523 0.84189 0.84858 0.85338 0.86665 0.88332 0.89050 0.90146 0.91327 0.91758 0.93379 0.93835 0.94512 0.95214 0.97697 0.98131 0.99461 1.00635 1.01331 1.02717 1.03118 1.03478 1.04255 1.05437 1.06843 1.07912 1.09028 1.09418 1.10478 1.11434 1.12175 1.12576 1.13973 1.15241 1.16040 1.16820 1.17658 1.18453 1.19287 1.20447 1.20806 1.21418 1.21821 1.22535 1.23093 1.23755 1.24834 1.25568 1.27050 1.27164 1.28336 1.29193 1.29704 1.30755 1.31339 1.33783 1.35057 1.35847 1.36685 1.37804 1.39313 1.39910 1.40382 1.40568 1.41565 1.43016 1.44045 1.45125 1.45448 1.46372 1.47096 1.48184 1.48666 1.49501 1.49938 1.50590 1.50933 1.52357 1.52750 1.53337 1.54072 1.55725 1.56377 1.56549 1.58086 1.58224 1.58761 1.59520 1.59946 1.60819 1.61372 1.62303 1.62700 1.63234 1.63761 1.64350 1.65849 1.66359 1.66383 1.67400 1.68266 1.68848 1.69105 1.69421 1.70205 1.71310 1.71372 1.72404 1.73176 1.73497 1.73727 1.74353 1.74968 1.76820 1.77705 1.78405 1.78889 1.79256 1.79716 1.80845 1.81148 1.82407 1.83350 1.84086 1.84780 1.85657 1.86053 1.86507 1.87593 1.89527 1.90242 1.91421 1.91881 1.94133 1.95572 1.96001 1.96844 1.98441 1.98632 1.98967 2.00262 2.00757 2.01628 2.02487 2.03861 2.04747 2.06064 2.06511 2.07838 2.09695 2.11293 2.11379 2.12483 2.13225 2.14942 2.16562 2.17172 2.18435 2.19395 2.19683 2.20490 2.21253 2.21999 2.23564 2.24805 2.25856 2.27002 2.31016 2.32645 2.36276 2.37725 2.39263 2.40218 2.42109 2.43739 2.44256 2.45477 2.46114 2.46775 2.48931 2.50100 2.50584 2.51531 2.51624 2.52816 2.52871 2.53942 2.54433 2.54548 2.55579 2.55720 2.56325 2.57391 2.57768 2.59276 2.60759 2.61205 2.62969 2.63585 2.64278 2.65248 2.66402 2.66779 2.67788 2.68346 2.69613 2.70267 2.71348 2.72336 2.72937 2.73816 2.75052 2.76348 2.76847 2.77532 2.78115 2.78272 2.80022 2.80114 2.82435 2.82750 2.84176 2.85216 2.86194 2.86904 2.87626 2.88523 2.88794 2.89280 2.90428 2.91749 2.92116 2.93649 2.93913 2.94538 2.95697 2.96298 2.96765 2.97213 2.99747 3.01438 3.01638 3.02304 3.02550 3.04414 3.05686 3.06861 3.07343 3.08459 3.11528 3.13181 3.14150 3.17652 3.18295 3.19081 3.21963 3.23518 3.25024 3.26202 3.27976 3.33758 3.34110 3.34771 3.35277 3.36101 3.36572 3.41196 3.47791 3.49326 3.51028 3.52910 3.54296 3.55147 3.58238 3.59011 3.60321 3.65035 3.68037 3.69217 3.73943 3.76433 3.77364 3.79318 3.80226 3.82857 3.84190 3.84966 3.85486 3.85950 3.86609 3.87956 3.88983 3.90549 3.94414 3.97669 4.03184 4.09240 4.09523 4.11373 4.12249 4.16437 4.18841 4.28050 4.31424 4.33984 4.57433 4.62458 4.69642 4.90014 4.94642 5.08795 5.09382 5.10783 5.12278 5.15852 5.23457 5.24884 5.35384 5.42142 5.65539 5.77049 5.85655 5.90992 23.57451 23.73243 23.81700 23.82138 23.86656 23.87301 23.87572 23.89425 23.90573 23.91802 23.96379 23.98820 24.00411 24.00909 24.01907 24.28579 25.13248 35.49911 35.59892 49.92996 50.00426 50.02345 50.06099 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 O O O O N N 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 0.039105 -0.369785 -0.412540 -0.456961 0.141259 0.111734 0.014190 0.194373 -0.318666 -0.314449 -0.633573 -0.624609 0.132448 0.818320 -0.764630 -0.908715 -0.159358 0.253485 0.042011 -0.363781 -0.711780 1.317562 -1.177602 0.194517 0.192257 0.161625 0.165340 0.156897 0.164773 0.158059 0.162421 0.155054 0.155454 0.154071 0.171410 0.165721 0.167659 0.178031 0.241753 0.225551 0.252932 0.240393 0.240333 0.237631 0.210082 -0.00000 1.38416330e+00 1.11943964e+00 1.56536429e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5182 2.8453 3.9788 6.0253 -102.0610 -129.9642 -164.8716 -4.2790 3.0398 -4.9480 30.2379 2.3348 -32.5727 -4.2790 3.0398 -4.9480 63.0538 -8.2994 13.0092 18.5482 -20.9227 20.3831 -5.5089 37.8126 0.6162 13.7525 -5579.1919 -1830.2198 -1567.0198 -195.6065 59.8821 86.7632 -24.2318 -23.5653 9.6289 -1368.3027 -1255.4162 -649.8159 -36.0954 8.0169 -29.1136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1071.7744165 1.502E-9 6.415E-6 22.8280508,1.7480291,-24.5760798,-2.3796415,-0.9323261,2.3641684 C01 [X(C17H22N2O4)] -1.3777778 -1.1129746 1.5755743 0.000014591 -0.000012799 -0.000011335 -0.000000458 0.000000501 -0.000011157 0.000006664 -0.000005606 0.000004640 -0.000001392 0.000003335 0.000004084 -0.000012808 0.000006105 -0.000008391 0.000018028 -0.000007221 0.000006609 0.000006391 0.000007162 -0.000000772 0.000007271 -0.000002704 -0.000023671 -0.000006056 -0.000018122 0.000018506 0.000004459 -0.000000716 -0.000007079 -0.000004868 0.000000052 0.000006730 -0.000008892 -0.000001046 0.000003256 0.000001697 0.000012186 0.000023549 0.000011223 0.000001869 -0.000000947 -0.000003609 0.000002023 0.000004776 -0.000002602 -0.000000588 -0.000009320 -0.000001446 0.000014963 0.000004884 -0.000010297 0.000011410 -0.000003197 -0.000008874 -0.000006840 0.000008257 0.000008486 -0.000008876 0.000008439 -0.000006015 0.000007773 -0.000006201 -0.000002832 0.000000593 -0.000000361 -0.000001671 0.000001724 -0.000001282 -0.000003988 -0.000002952 0.000001889 -0.000001806 0.000003888 -0.000005196 -0.000002158 -0.000002349 -0.000001360 -0.000002422 0.000000302 -0.000003144 -0.000002510 0.000000518 -0.000000580 0.000002828 -0.000001857 -0.000000342 -0.000000192 0.000001924 -0.000004792 -0.000001217 -0.000003872 -0.000005499 0.000001800 -0.000001869 -0.000002466 0.000001446 -0.000002234 -0.000003225 0.000000484 -0.000000636 -0.000000283 0.000000187 0.000000798 -0.000003424 -0.000002621 0.000003020 -0.000000164 0.000000258 0.000001333 0.000001466 0.000000078 -0.000002490 0.000001698 0.000001047 -0.000004068 0.000004564 -0.000000738 -0.000003701 0.000003469 -0.000001067 0.000000239 -0.000001536 0.000002989 0.000006400 0.000000607 0.000000417 0.000001747 0.000003710 0.000000625 0.000000214 0.000004404 -0.000000428 0.000000467 0.000000186 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0835,1.1826,-.0722;1.5561,1.3937,-2.273;-1.288,1.6316,2.4106;-1.7567,.8314,-2.0838;-1.2538,1.4847,.1012;-3.2028,.476,-.3016;3.8508,-.1035,.2369;2.8951,-1.2349,.0241;2.9035,-.054,-.9779;5.3096,-.3327,-.1173;3.668,.8438,1.4066;1.7667,-1.5268,.9535;1.8004,.8955,-1.1832;.581,-2.0359,.5957;-.4889,-2.3248,1.6135;.1955,-2.3051,-.834;.0043,2.1306,-.1593;-1.7922,1.2912,1.3562;-2.0614,.8992,-.9032;-3.1199,.6008,1.1493;-4.1283,-.4494,-.951;-3.7622,-1.8539,-.7503;-3.4355,-2.9961,-.5641;3.3327,-2.1178,-.4363;3.3785,-.2726,-1.9258;5.7976,.6122,-.3761;5.8385,-.7622,.7399;5.4183,-1.0178,-.9616;4.083,1.8271,1.1651;2.6275,.975,1.694;4.2146,.4539,2.2713;1.9474,-1.3226,2.0062;-.1686,-2.0762,2.6278;-1.3947,-1.7552,1.3856;-.7767,-3.3824,1.5874;1.0252,-2.1743,-1.5293;-.1944,-3.323,-.9442;-.6128,-1.6301,-1.1377;.1799,2.8704,.6172;-.026,2.593,-1.141;-3.1211,-.3719,1.6474;-3.93,1.2091,1.5579;-4.1495,-.2141,-2.0161;-5.1291,-.2631,-.5561;-3.1402,-4.008,-.4034; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Imiprothrin_RS CONF17 water EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0835,1.1826,-.0722;1.5561,1.3937,-2.273;-1.288,1.6316,2.4106;-1.7567,.8314,-2.0838;-1.2538,1.4847,.1012;-3.2028,.476,-.3016;3.8508,-.1035,.2369;2.8951,-1.2349,.0241;2.9035,-.054,-.9779;5.3096,-.3327,-.1173;3.668,.8438,1.4066;1.7667,-1.5268,.9535;1.8004,.8955,-1.1832;.581,-2.0359,.5957;-.4889,-2.3248,1.6135;.1955,-2.3051,-.834;.0043,2.1306,-.1593;-1.7922,1.2912,1.3562;-2.0614,.8992,-.9032;-3.1199,.6008,1.1493;-4.1283,-.4494,-.951;-3.7622,-1.8539,-.7503;-3.4355,-2.9961,-.5641;3.3327,-2.1178,-.4363;3.3785,-.2726,-1.9258;5.7976,.6122,-.3761;5.8385,-.7622,.7399;5.4183,-1.0178,-.9616;4.083,1.8271,1.1651;2.6275,.975,1.694;4.2146,.4539,2.2713;1.9474,-1.3226,2.0062;-.1686,-2.0762,2.6278;-1.3947,-1.7552,1.3856;-.7767,-3.3824,1.5874;1.0252,-2.1743,-1.5293;-.1944,-3.323,-.9442;-.6128,-1.6301,-1.1377;.1799,2.8704,.6172;-.026,2.593,-1.141;-3.1211,-.3719,1.6474;-3.93,1.2091,1.5579;-4.1495,-.2141,-2.0161;-5.1291,-.2631,-.5561;-3.1402,-4.008,-.4034; Optimization Imiprothrin_RS CONF17 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.353 1.4391 1.2228 1.2173 1.2211 1.438 1.3792 1.4156 1.3579 1.4586 1.461 1.4962 1.5413 1.5186 1.5162 1.5487 1.4907 1.0876 1.4699 1.0826 1.0945 1.0949 1.0928 1.0943 1.0874 1.0947 1.339 1.0875 1.5046 1.5051 1.0924 1.094 1.0964 1.0904 1.0956 1.0959 1.0868 1.0857 1.5107 1.0928 1.0924 1.4653 1.091 1.0919 1.2025 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 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 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 119.1703 124.7073 123.8052 111.3999 111.4821 122.2061 122.164 117.7937 120.3429 114.2948 120.9238 112.9551 122.8817 114.6511 123.8313 110.0557 114.1697 126.3052 114.4536 125.3745 114.5126 109.7188 110.683 109.9168 111.7358 107.9669 108.3122 108.1095 110.2055 113.2381 109.0628 108.2325 107.7575 108.1829 125.3231 116.1647 118.4991 122.648 114.8289 122.5214 121.4604 123.2681 115.2225 112.0837 110.3594 110.8411 108.525 108.5756 106.2515 112.9191 110.6615 109.9951 108.5493 108.0969 106.3726 110.445 106.5034 110.8729 108.5223 109.31 111.1364 125.9611 127.6186 106.415 124.5118 128.3702 107.1058 103.0199 112.1589 112.1848 110.2008 110.2434 108.9264 112.8269 108.0408 108.1657 110.2007 110.0556 107.3708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 A82 A83 21 22 21 22 22 23 22 23 23 45 23 45 1 7 1 7 -1 -1 -2 -2 178.5067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7342 179.1742 180.2698 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 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 42 -1.2479 178.2951 115.0783 -127.2731 -6.2439 86.0096 -30.3899 -151.7456 -90.2902 153.3103 31.9546 -0.1246 179.0916 176.5736 -4.2103 3.0354 -175.7858 -173.698 7.4808 173.5284 -7.7105 16.0096 -165.2294 5.0916 -113.3888 123.635 162.6214 44.141 -78.8352 85.7845 -36.2965 -152.2303 -69.3604 168.5586 52.6248 142.5611 -3.8589 -2.4629 -148.8829 -137.5761 4.9894 2.7083 145.2738 153.2808 -87.544 32.48 84.2507 -156.574 -36.5501 -59.2162 59.9591 179.983 -152.1113 -30.7215 89.7881 -79.4626 41.9272 162.4368 61.3045 -177.3057 -56.7961 -2.3623 -143.4893 137.9376 -3.1894 147.3888 -33.9542 72.8296 -108.5134 -66.0466 112.6104 -39.6207 139.9229 33.7244 -146.732 176.3801 -4.0763 178.6455 -4.0239 0.0171 177.3477 -0.2964 120.7868 -121.7829 -177.8294 -56.7462 60.684 7.9761 129.8851 -112.8697 -174.5407 -52.6318 64.6135 178.7966 -61.3632 58.9057 -0.4024 119.4378 -120.2933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00124 0.00174 0.00211 0.00250 0.00259 0.00299 0.00347 0.00478 0.00707 0.00805 0.01278 0.01568 0.01681 0.01952 0.02020 0.02117 0.02258 0.02633 0.02876 0.03300 0.04043 0.04270 0.04363 0.04403 0.04537 0.04561 0.04593 0.04638 0.04911 0.05050 0.05092 0.05443 0.05491 0.05584 0.05703 0.05787 0.05857 0.06304 0.06364 0.06938 0.07524 0.07546 0.08326 0.08919 0.09319 0.09770 0.09931 0.10166 0.10667 0.11927 0.12057 0.12090 0.12321 0.12396 0.13747 0.13812 0.13952 0.14046 0.14249 0.14395 0.14491 0.14708 0.14768 0.14968 0.15645 0.16078 0.16531 0.17034 0.17577 0.18087 0.18425 0.19847 0.19937 0.21297 0.21578 0.22261 0.22587 0.23567 0.24248 0.25125 0.25345 0.26336 0.26778 0.28131 0.28968 0.29716 0.30157 0.31210 0.31553 0.31648 0.31932 0.32526 0.32661 0.32758 0.32840 0.32928 0.33174 0.33274 0.33326 0.33390 0.33621 0.33703 0.33980 0.34053 0.34104 0.34420 0.34462 0.34633 0.34799 0.34815 0.34914 0.35059 0.35564 0.35719 0.37370 0.37712 0.38809 0.39934 0.40422 0.42101 0.43645 0.51678 0.61449 0.76590 0.76757 0.79393 1.08518 1.65070 Angle between quadratic step and forces= 76.00 degrees. 1 2 0.00070181 0.00000050 0.00000040 0.00000004 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 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 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 2.55687 2.71949 2.31082 2.30030 2.30760 2.71739 2.60633 2.67505 2.56610 2.75638 2.76092 2.82739 2.91260 2.86980 2.86526 2.92663 2.81710 2.05535 2.77767 2.04589 2.06840 2.06914 2.06502 2.06785 2.05483 2.06871 2.53043 2.05500 2.84326 2.84418 2.06424 2.06745 2.07183 2.06048 2.07033 2.07103 2.05377 2.05160 2.85487 2.06511 2.06426 2.76894 2.06163 2.06348 2.27240 2.01497 2.07991 2.17655 2.16081 1.94429 1.94573 2.13290 2.13216 2.05589 2.10038 1.99482 2.11052 1.97144 2.14469 2.00104 2.16126 1.92083 1.99264 2.20444 1.99759 2.18820 1.99862 1.91495 1.93178 1.91841 1.95016 1.88438 1.89040 1.88687 1.92345 1.97638 1.90351 1.88901 1.88072 1.88815 2.18730 2.02746 2.06820 2.14061 2.00414 2.13840 2.11988 2.15143 2.01101 1.95623 1.92614 1.93454 1.89412 1.89500 1.85444 1.97081 1.93141 1.91978 1.89454 1.88665 1.85655 1.92763 1.85884 1.93510 1.89407 1.90782 1.93970 2.19844 2.22737 1.85729 2.17314 2.24048 1.86935 1.79804 1.95754 1.95799 1.92337 1.92411 1.90112 1.96920 1.88567 1.88785 1.92336 1.92083 1.87397 3.11553 3.13695 3.12718 3.14630 -0.02178 3.11184 2.00850 -2.22133 -0.10898 1.50115 -0.53040 -2.64846 -1.57586 2.67577 0.55771 -0.00217 3.12574 3.08179 -0.07348 0.05298 -3.06804 -3.03160 0.13056 3.02864 -0.13457 0.27942 -2.88380 0.08886 -1.97901 2.15784 2.83828 0.77041 -1.37593 1.49722 -0.63349 -2.65692 -1.21057 2.94190 0.91848 2.48816 -0.06735 -0.04299 -2.59850 -2.40116 0.08708 0.04727 2.53551 2.67525 -1.52793 0.56688 1.47045 -2.73273 -0.63792 -1.03352 1.04648 3.14130 -2.65484 -0.53619 1.56710 -1.38688 0.73177 2.83506 1.06997 -3.09457 -0.99128 -0.04123 -2.50436 2.40747 -0.05566 2.57242 -0.59261 1.27112 -1.89392 -1.15273 1.96542 -0.69151 2.44212 0.58860 -2.56096 3.07841 -0.07114 3.11795 -0.07023 0.00030 3.09530 -0.00517 2.10813 -2.12551 -3.10371 -0.99041 1.05914 0.13921 2.26692 -1.96995 -3.04631 -0.91860 1.12772 3.12059 -1.07099 1.02810 -0.00702 2.08458 -2.09951 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -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 0.00001 -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 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0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00004 -0.00001 0.00009 0.00019 0.00021 0.00004 -0.00008 0.00005 -0.00005 0.00005 -0.00011 0.00004 0.00004 0.00008 -0.00003 -0.00014 -0.00003 0.00018 0.00007 -0.00006 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00000 0.00002 0.00003 0.00004 -0.00004 0.00000 0.00003 0.00002 -0.00005 -0.00002 0.00005 -0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00008 0.00003 0.00001 0.00005 -0.00002 -0.00010 0.00006 -0.00005 0.00000 0.00002 0.00006 0.00001 -0.00001 -0.00000 -0.00004 0.00006 -0.00002 -0.00003 0.00002 -0.00005 0.00010 -0.00008 0.00005 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00002 -0.00010 -0.00002 0.00106 0.00105 0.00113 0.00016 0.00014 0.00005 0.00099 0.00098 0.00088 0.00038 0.00046 -0.00037 -0.00028 -0.00073 -0.00072 0.00001 0.00002 0.00027 0.00026 -0.00102 -0.00103 -0.00042 -0.00052 -0.00056 0.00087 0.00077 0.00073 0.00070 0.00071 0.00068 -0.00071 -0.00069 -0.00073 -0.00010 0.00007 -0.00014 0.00003 0.00031 -0.00011 0.00041 -0.00001 -0.00033 -0.00033 -0.00034 -0.00028 -0.00029 -0.00029 -0.00033 -0.00034 -0.00035 -0.00107 -0.00110 -0.00107 -0.00120 -0.00123 -0.00120 -0.00111 -0.00114 -0.00110 0.00008 -0.00020 0.00021 -0.00008 0.00011 0.00005 0.00012 0.00006 -0.00004 -0.00011 -0.00103 -0.00096 -0.00094 -0.00087 -0.00063 -0.00056 -0.00002 0.00007 0.00004 0.00014 -0.00055 -0.00055 -0.00056 -0.00064 -0.00064 -0.00065 -0.00179 -0.00183 -0.00188 -0.00170 -0.00174 -0.00179 0.00050 0.00055 0.00061 0.00041 0.00046 0.00053 -0.00008 0.00008 0.00003 0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00012 -0.00004 -0.00004 0.00004 0.00000 -0.00002 -0.00000 -0.00013 0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00004 -0.00001 0.00009 0.00019 0.00021 0.00004 -0.00008 0.00005 -0.00005 0.00005 -0.00011 0.00004 0.00004 0.00008 -0.00003 -0.00014 -0.00003 0.00018 0.00007 -0.00006 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00000 0.00002 0.00003 0.00004 -0.00004 0.00000 0.00003 0.00002 -0.00005 -0.00002 0.00005 -0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00008 0.00003 0.00001 0.00005 -0.00002 -0.00010 0.00006 -0.00005 0.00000 0.00002 0.00006 0.00001 -0.00001 -0.00000 -0.00004 0.00006 -0.00002 -0.00003 0.00002 -0.00005 0.00010 -0.00008 0.00005 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00002 -0.00010 -0.00002 0.00106 0.00105 0.00113 0.00016 0.00014 0.00005 0.00099 0.00098 0.00088 0.00038 0.00046 -0.00037 -0.00028 -0.00073 -0.00072 0.00001 0.00002 0.00027 0.00026 -0.00102 -0.00103 -0.00042 -0.00052 -0.00056 0.00087 0.00077 0.00073 0.00070 0.00071 0.00068 -0.00071 -0.00069 -0.00073 -0.00010 0.00007 -0.00014 0.00003 0.00031 -0.00011 0.00041 -0.00001 -0.00033 -0.00033 -0.00034 -0.00028 -0.00029 -0.00029 -0.00033 -0.00034 -0.00035 -0.00107 -0.00110 -0.00107 -0.00120 -0.00123 -0.00120 -0.00111 -0.00114 -0.00110 0.00008 -0.00020 0.00021 -0.00008 0.00011 0.00005 0.00012 0.00006 -0.00004 -0.00011 -0.00103 -0.00096 -0.00094 -0.00087 -0.00063 -0.00056 -0.00002 0.00007 0.00004 0.00014 -0.00055 -0.00055 -0.00056 -0.00064 -0.00064 -0.00065 -0.00179 -0.00183 -0.00188 -0.00170 -0.00174 -0.00179 0.00050 0.00055 0.00061 0.00041 0.00046 0.00053 2.55679 2.71957 2.31085 2.30031 2.30762 2.71737 2.60633 2.67508 2.56598 2.75634 2.76088 2.82743 2.91261 2.86978 2.86526 2.92649 2.81713 2.05535 2.77770 2.04590 2.06839 2.06913 2.06501 2.06785 2.05483 2.06870 2.53041 2.05500 2.84328 2.84418 2.06424 2.06745 2.07183 2.06047 2.07035 2.07099 2.05377 2.05158 2.85488 2.06510 2.06428 2.76894 2.06163 2.06348 2.27240 2.01497 2.07994 2.17656 2.16077 1.94429 1.94582 2.13308 2.13237 2.05592 2.10030 1.99487 2.11047 1.97149 2.14458 2.00108 2.16130 1.92092 1.99261 2.20430 1.99756 2.18838 1.99869 1.91489 1.93178 1.91840 1.95014 1.88438 1.89042 1.88688 1.92342 1.97637 1.90350 1.88902 1.88074 1.88818 2.18734 2.02742 2.06820 2.14064 2.00417 2.13835 2.11987 2.15149 2.01098 1.95622 1.92613 1.93454 1.89412 1.89501 1.85444 1.97082 1.93133 1.91980 1.89455 1.88670 1.85654 1.92752 1.85889 1.93505 1.89407 1.90784 1.93976 2.19845 2.22736 1.85729 2.17311 2.24054 1.86933 1.79800 1.95756 1.95795 1.92346 1.92403 1.90117 1.96920 1.88567 1.88785 1.92336 1.92082 1.87400 3.11554 3.13693 3.12720 3.14628 -0.02188 3.11181 2.00956 -2.22029 -0.10784 1.50131 -0.53026 -2.64842 -1.57487 2.67675 0.55860 -0.00179 3.12620 3.08142 -0.07377 0.05225 -3.06876 -3.03159 0.13059 3.02892 -0.13431 0.27840 -2.88483 0.08845 -1.97953 2.15728 2.83915 0.77118 -1.37520 1.49792 -0.63278 -2.65624 -1.21128 2.94121 0.91775 2.48806 -0.06728 -0.04313 -2.59846 -2.40084 0.08697 0.04768 2.53550 2.67493 -1.52826 0.56654 1.47017 -2.73302 -0.63821 -1.03385 1.04615 3.14095 -2.65591 -0.53729 1.56603 -1.38809 0.73054 2.83386 1.06886 -3.09570 -0.99238 -0.04115 -2.50456 2.40767 -0.05574 2.57253 -0.59256 1.27124 -1.89385 -1.15278 1.96532 -0.69254 2.44116 0.58766 -2.56183 3.07778 -0.07170 3.11793 -0.07016 0.00034 3.09544 -0.00572 2.10757 -2.12607 -3.10435 -0.99105 1.05849 0.13742 2.26509 -1.97183 -3.04801 -0.92034 1.12593 3.12109 -1.07044 1.02871 -0.00661 2.08505 -2.09898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.003396 0.000702 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.807643e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 661 A 638 A 638 1004 661 85 85 2072.7442737869 45 45 45 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 -0.0555907978 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.260796 0.000000 3.462675 5.484622 0.000000 3.498060 3.365477 4.588968 0.000000 2.363151 3.679747 2.314250 2.335335 0.000000 4.350274 5.232196 3.515350 2.322440 2.231279 0.000000 3.067087 3.715720 5.843144 6.140287 5.347644 7.097827 0.000000 3.022422 3.738828 5.604484 5.509263 4.961401 6.341779 1.496190 0.000000 2.379389 2.363999 5.647246 4.870735 4.562345 6.166465 1.541284 1.548705 0.000000 4.489736 4.660067 7.333295 7.426631 6.813884 8.552771 1.518633 2.581434 2.570570 0.000000 2.996858 4.278065 5.117693 6.450587 5.132141 7.089558 1.516230 2.613347 2.660152 2.530073 0.000000 2.976466 4.357006 4.629209 5.215371 4.349572 5.502949 2.623497 1.490744 2.681710 3.889084 3.072498 0.000000 1.353038 1.222832 4.795393 3.669888 3.365303 5.097649 2.686790 2.682301 1.469879 3.867717 3.193419 3.230252 0.000000 3.325236 4.576285 4.498551 4.567925 4.000702 4.629472 3.815042 2.514692 3.434849 5.076372 4.298843 1.339043 3.639406 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5.579791 4.937109 4.659065 4.652887 6.047383 7.200545 6.432469 6.724373 5.954135 4.242652 5.073633 2.330598 0.000000 4.110665 5.657567 3.540073 4.342593 3.488065 3.330780 5.618099 4.530705 5.191799 7.016466 5.690941 3.198977 4.882073 2.146184 1.094048 2.785310 4.409433 3.072370 3.567754 2.929611 3.825891 3.190089 3.083120 5.079290 5.995644 7.774254 7.329608 7.243618 6.548843 4.871094 6.093438 3.426654 1.774704 0.000000 5.201267 6.569232 5.106701 5.673953 5.111233 4.933691 5.829935 4.531855 5.585886 7.017816 6.135841 3.211484 5.711260 2.153965 1.096365 2.822935 5.835488 4.788200 5.117149 4.641962 5.126337 4.088314 3.441980 4.751973 6.267294 7.939410 7.165504 7.103926 7.136764 5.530484 6.332321 3.440711 1.777150 1.752232 0.000000 3.659879 3.683080 5.946234 4.132840 4.608731 5.138787 3.923216 2.606194 2.885744 4.872550 4.971211 2.670807 3.185038 2.175385 3.491717 1.090358 4.631472 5.317235 4.400574 5.661914 5.465179 4.860961 4.637280 2.553916 3.051498 5.645413 5.505548 4.578068 5.711452 4.782734 5.614649 3.751733 4.326249 3.811598 3.797374 0.000000 4.763738 5.203513 6.082588 4.582412 5.032806 4.888338 5.303143 3.852632 4.503765 6.318204 6.148694 3.266972 4.672503 2.151547 2.761319 1.095572 5.513302 5.397719 4.616730 5.323260 4.871706 3.863351 3.279638 3.761722 4.799348 7.191160 6.766769 6.067584 7.019124 5.778862 6.636536 4.158532 3.783441 3.053971 2.598385 1.774597 0.000000 3.453071 3.890522 4.866654 2.874516 3.412899 3.441379 4.913572 3.716339 3.856624 6.148106 5.560454 3.169425 3.493497 2.143448 2.840192 1.095940 3.934540 4.018002 2.924194 4.061115 3.713234 3.181097 3.187867 4.036870 4.288865 6.833834 6.774752 6.064570 6.269374 5.030304 6.266401 4.066034 3.817741 2.644614 3.243945 1.769841 1.754498 0.000000 2.034879 3.525316 2.627860 3.899108 2.059583 4.245054 4.739611 4.957566 4.302839 6.092061 4.110606 4.686833 3.125365 4.922721 5.331947 5.375121 1.086811 2.632322 3.349720 4.040187 5.660501 6.303144 6.991575 5.994332 5.155304 6.135561 6.725406 6.712025 4.077128 3.277643 4.985404 4.757560 5.350986 4.946339 6.399484 5.547138 6.398134 4.895163 0.000000 2.088771 2.285377 3.889827 2.643325 2.068558 3.908788 4.919307 4.954148 3.951652 6.170663 4.816239 4.957202 2.493846 4.981155 5.655647 4.912724 1.085658 3.324163 2.658620 4.334359 5.110895 5.821276 6.572318 5.828349 4.518761 6.198691 7.013451 6.535345 4.773781 4.206741 5.848301 5.397350 6.002201 5.211952 6.611590 4.897245 5.921684 4.263719 1.791852 0.000000 4.801269 6.353142 2.820716 4.151022 3.053601 2.127020 7.118144 6.290798 6.579377 8.613487 6.901274 5.070036 5.817229 4.192831 3.277684 4.571003 4.392544 2.148659 3.040417 1.092811 2.787878 2.890672 3.446103 7.002892 7.417719 9.198193 9.013894 8.952317 7.547663 5.904459 7.408376 5.169283 3.547235 2.227596 3.816065 5.525493 4.898008 3.953614 4.740301 5.113265 0.000000 5.271950 6.693800 2.808083 4.257665 3.059410 2.126984 8.000491 7.409947 7.397419 9.515961 7.608264 6.348400 6.360032 5.639525 4.932776 5.923701 4.390516 2.148855 3.105610 1.092359 3.014080 3.838961 4.736115 8.233530 8.230824 9.935972 9.998946 9.934610 8.046394 6.563090 8.210600 6.415083 5.107405 3.904358 5.570026 6.747703 6.383947 5.131380 4.531685 4.943736 1.778166 0.000000 5.754521 5.933399 5.584820 2.612186 3.969202 2.076544 8.312230 7.404826 7.130809 9.648584 8.599315 6.748555 6.109590 5.702476 5.570382 4.964745 5.118588 4.381262 2.615062 3.426949 1.090967 2.107411 3.218289 7.880561 7.528827 10.115260 10.375778 9.659203 9.058770 7.817104 9.422697 7.387805 6.393840 4.640623 5.865055 5.554872 5.143641 3.909646 5.932365 5.064517 3.808390 3.853258 0.000000 6.396991 7.098259 5.210051 3.860757 4.301779 2.078862 9.016267 8.103679 8.046405 10.448215 9.081143 7.171319 7.053716 6.088903 5.521717 5.709534 5.677987 4.148219 3.298896 2.773352 1.091946 2.106349 3.215221 8.663521 8.617248 10.963267 11.055228 10.582133 9.601827 8.170756 9.788469 7.600289 6.166942 4.465648 5.767820 6.517312 5.819390 4.754431 6.275473 5.877211 2.983160 2.841518 1.758942 0.000000 6.700133 7.397905 6.569125 5.306402 5.829504 4.485560 8.033022 6.655718 7.245037 9.219011 8.553854 5.663498 7.004509 4.328379 3.732398 3.769971 6.901414 5.744100 5.049191 4.863306 3.733611 2.268763 1.066274 6.743346 7.665842 10.061466 9.615621 9.082986 9.417198 7.905430 9.008713 6.237081 4.663753 3.364853 3.152936 4.688395 3.072445 3.547062 7.705672 7.335942 4.174549 5.629211 4.244146 4.242993 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1045,-1.2016,-.0114;-1.5257,-1.49,-2.2138;1.1746,-1.6449,2.5575;1.8032,-1.07,-1.9517;1.2107,-1.6008,.244;3.2148,-.7003,-.1449;-3.8165,.2207,.1595;-2.8038,1.2971,-.0743;-2.8395,.0739,-1.0235;-5.2528,.4994,-.2473;-3.7101,-.6802,1.3744;-1.689,1.5793,.8743;-1.7765,-.9328,-1.1546;-.4716,2.0177,.5298;.5822,2.3035,1.565;-.0349,2.2046,-.8984;-.0684,-2.2003,-.025;1.7228,-1.3755,1.5046;2.0718,-1.0982,-.7608;3.0863,-.7558,1.307;4.1997,.1521,-.8066;3.8938,1.5794,-.6783;3.6154,2.7424,-.552;-3.1871,2.1772,-.5856;-3.2777,.2708,-1.9937;-5.7769,-.4332,-.4789;-5.7846,.9905,.5743;-5.3063,1.15,-1.1236;-4.1635,-1.6536,1.1639;-2.6851,-.8451,1.6977;-4.2615,-.2275,2.2046;-1.9078,1.4311,1.9291;.223,2.1156,2.5794;1.4665,1.684,1.3891;.9194,3.3448,1.5012;-.8504,2.0802,-1.6115;.4047,3.1978,-1.0414;.7492,1.4808,-1.1483;-.2994,-2.8957,.7776;-.0326,-2.7074,-.9843;3.119,.2373,1.7619;3.8558,-1.381,1.7655;4.2392,-.1315,-1.8593;5.1796,-.0611,-.3745;3.3632,3.7728,-.4444; 0.4306689 0.1868224 0.1716576 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= 638 RedAO= T EigKep= 1.45D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 658 658 658 658 658 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.77441652955 -1071.77441653 1 1.067274859601e+03 -6.644885458494e+03 2.433132193964e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323734244 LenY= 11323296662 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13936 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.70D-14 1.00D-09 XBig12= 1.84D+02 4.64D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.70D-14 1.00D-09 XBig12= 3.52D+01 9.31D-01. 135 vectors produced by pass 2 Test12= 4.70D-14 1.00D-09 XBig12= 5.11D-01 6.29D-02. 135 vectors produced by pass 3 Test12= 4.70D-14 1.00D-09 XBig12= 1.88D-03 3.97D-03. 135 vectors produced by pass 4 Test12= 4.70D-14 1.00D-09 XBig12= 4.79D-06 1.25D-04. 114 vectors produced by pass 5 Test12= 4.70D-14 1.00D-09 XBig12= 8.35D-09 5.63D-06. 37 vectors produced by pass 6 Test12= 4.70D-14 1.00D-09 XBig12= 1.21D-11 4.10D-07. 3 vectors produced by pass 7 Test12= 4.70D-14 1.00D-09 XBig12= 1.52D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 829 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.432 16.255 294.756 -1.759 6.774 322.792 320.371 8.383 303.645 -5.136 10.799 329.676 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT53873.100S Sat Sep 7 16:26:15 2024 -19.17861 -19.13298 -19.12275 -19.12047 -14.38405 -14.36910 -10.32903 -10.31633 -10.31293 -10.27574 -10.24061 -10.22878 -10.19701 -10.18775 -10.18568 -10.18510 -10.17439 -10.17429 -10.15755 -10.15602 -10.15401 -10.15360 -10.15306 -1.12257 -1.09828 -1.07267 -1.03304 -1.00085 -0.94660 -0.88254 -0.81008 -0.80525 -0.76601 -0.74893 -0.73285 -0.71699 -0.69848 -0.68662 -0.68578 -0.65331 -0.64282 -0.60513 -0.57789 -0.55769 -0.54646 -0.53968 -0.52277 -0.51947 -0.50366 -0.49760 -0.49361 -0.48190 -0.47869 -0.46745 -0.46391 -0.46001 -0.45216 -0.44640 -0.44257 -0.43599 -0.42741 -0.42587 -0.42176 -0.40968 -0.40439 -0.40179 -0.38531 -0.37818 -0.37712 -0.37344 -0.36511 -0.35978 -0.34593 -0.33541 -0.32967 -0.32100 -0.31444 -0.30709 -0.30289 -0.29478 -0.29118 -0.28879 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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 O O O O N N 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 0.039105 -0.369785 -0.412540 -0.456961 0.141259 0.111734 0.014190 0.194373 -0.318666 -0.314449 -0.633573 -0.624609 0.132449 0.818320 -0.764630 -0.908715 -0.159358 0.253485 0.042011 -0.363781 -0.711780 1.317561 -1.177601 0.194517 0.192257 0.161624 0.165340 0.156897 0.164773 0.158059 0.162421 0.155054 0.155454 0.154071 0.171410 0.165721 0.167659 0.178031 0.241753 0.225551 0.252932 0.240393 0.240333 0.237631 0.210082 -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 23 O O O O N N C C C C C C C C C C C C C C C C C 0.039105 -0.369785 -0.412540 -0.456961 0.141259 0.111734 0.014190 0.388890 -0.126409 0.169412 -0.148320 -0.469555 0.132449 0.818320 -0.283695 -0.397305 0.307946 0.253485 0.042011 0.129545 -0.233817 1.317561 -0.967519 0.00000 1.38416292e+00 1.11944036e+00 1.56536503e+00 3.30432264e+02 1.62551945e+01 2.94756259e+02 -1.75931744e+00 6.77357687e+00 3.22792215e+02 -12.4303 -8.4306 -0.0009 -0.0004 0.0002 8.5194 26.2661 32.8919 45.8615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0266 32.7184 45.6826 52.4117 64.2198 66.3006 73.8804 88.6188 98.8135 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1.0988 1.1039 1.0578 1.0884 1.0953 1.0887 1.1121 1.1681 0.0027 0.0026 0.0057 0.0120 0.0139 0.0119 0.0107 0.0198 0.0222 0.0211 0.0227 0.0239 0.0328 0.0430 0.0366 0.0501 0.0942 0.0594 0.0750 0.0792 0.1089 0.0749 0.1380 0.2235 0.2040 0.1583 0.2143 0.4290 0.2610 0.2738 0.5026 0.2905 0.5217 0.6084 0.7072 0.6463 0.7076 1.2049 1.0786 1.0890 1.6104 0.3580 0.4029 1.1098 3.0381 1.9440 1.3495 1.8126 1.3355 1.3708 0.8604 1.7115 1.8007 1.5767 1.3578 0.7784 0.9013 0.8074 1.2678 0.9299 1.2045 0.9734 1.8071 1.3417 0.9682 1.0070 1.2052 3.3567 1.3322 1.7560 1.8567 2.0130 0.9758 2.2069 2.1808 2.0341 2.4757 1.8319 1.8367 1.5372 1.5936 1.5651 1.5303 3.3552 1.5320 1.5901 1.5329 1.6092 1.8427 2.1928 1.8218 1.4213 1.3265 1.3409 1.3286 1.4642 1.3720 1.3872 1.3845 1.7841 1.3738 1.5876 15.6342 17.3868 11.8461 21.8051 16.6457 5.5806 5.5511 5.5940 5.6199 5.9640 5.9590 5.9080 6.1411 6.0612 6.1462 6.2137 6.2713 6.1783 6.2722 6.2833 6.3201 6.0945 6.2756 6.3918 6.4625 6.6747 8.1560 2.7485 0.7899 0.4841 3.3349 0.5185 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0835,1.1826,-.0722;1.5561,1.3937,-2.273;-1.288,1.6316,2.4106;-1.7567,.8314,-2.0838;-1.2538,1.4847,.1012;-3.2028,.476,-.3016;3.8508,-.1035,.2369;2.8951,-1.2349,.0241;2.9035,-.054,-.9779;5.3096,-.3327,-.1173;3.668,.8438,1.4066;1.7667,-1.5268,.9535;1.8004,.8955,-1.1832;.581,-2.0359,.5957;-.4889,-2.3248,1.6135;.1955,-2.3051,-.834;.0043,2.1306,-.1593;-1.7922,1.2912,1.3562;-2.0614,.8992,-.9032;-3.1199,.6008,1.1493;-4.1283,-.4494,-.951;-3.7622,-1.8539,-.7503;-3.4355,-2.9961,-.5641;3.3327,-2.1178,-.4363;3.3785,-.2726,-1.9258;5.7976,.6122,-.3761;5.8385,-.7622,.7399;5.4183,-1.0178,-.9616;4.083,1.8271,1.1651;2.6275,.975,1.694;4.2146,.4539,2.2713;1.9474,-1.3226,2.0062;-.1686,-2.0762,2.6278;-1.3947,-1.7552,1.3856;-.7767,-3.3824,1.5874;1.0252,-2.1743,-1.5293;-.1944,-3.323,-.9442;-.6128,-1.6301,-1.1377;.1799,2.8704,.6172;-.026,2.593,-1.141;-3.1211,-.3719,1.6474;-3.93,1.2091,1.5579;-4.1495,-.2141,-2.0161;-5.1291,-.2631,-.5561;-3.1402,-4.008,-.4034; Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0835,1.1826,-.0722;1.5561,1.3937,-2.273;-1.288,1.6316,2.4106;-1.7567,.8314,-2.0838;-1.2538,1.4847,.1012;-3.2028,.476,-.3016;3.8508,-.1035,.2369;2.8951,-1.2349,.0241;2.9035,-.054,-.9779;5.3096,-.3327,-.1173;3.668,.8438,1.4066;1.7667,-1.5268,.9535;1.8004,.8955,-1.1832;.581,-2.0359,.5957;-.4889,-2.3248,1.6135;.1955,-2.3051,-.834;.0043,2.1306,-.1593;-1.7922,1.2912,1.3562;-2.0614,.8992,-.9032;-3.1199,.6008,1.1493;-4.1283,-.4494,-.951;-3.7622,-1.8539,-.7503;-3.4355,-2.9961,-.5641;3.3327,-2.1178,-.4363;3.3785,-.2726,-1.9258;5.7976,.6122,-.3761;5.8385,-.7622,.7399;5.4183,-1.0178,-.9616;4.083,1.8271,1.1651;2.6275,.975,1.694;4.2146,.4539,2.2713;1.9474,-1.3226,2.0062;-.1686,-2.0762,2.6278;-1.3947,-1.7552,1.3856;-.7767,-3.3824,1.5874;1.0252,-2.1743,-1.5293;-.1944,-3.323,-.9442;-.6128,-1.6301,-1.1377;.1799,2.8704,.6172;-.026,2.593,-1.141;-3.1211,-.3719,1.6474;-3.93,1.2091,1.5579;-4.1495,-.2141,-2.0161;-5.1291,-.2631,-.5561;-3.1402,-4.008,-.4034; 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 Imiprothrin_RS CONF17 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 661 A 638 A 638 1004 661 85 85 2072.7442737869 45 45 45 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 -0.0555907978 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.260796 0.000000 3.462675 5.484622 0.000000 3.498060 3.365477 4.588968 0.000000 2.363151 3.679747 2.314250 2.335335 0.000000 4.350274 5.232196 3.515350 2.322440 2.231279 0.000000 3.067087 3.715720 5.843144 6.140287 5.347644 7.097827 0.000000 3.022422 3.738828 5.604484 5.509263 4.961401 6.341779 1.496190 0.000000 2.379389 2.363999 5.647246 4.870735 4.562345 6.166465 1.541284 1.548705 0.000000 4.489736 4.660067 7.333295 7.426631 6.813884 8.552771 1.518633 2.581434 2.570570 0.000000 2.996858 4.278065 5.117693 6.450587 5.132141 7.089558 1.516230 2.613347 2.660152 2.530073 0.000000 2.976466 4.357006 4.629209 5.215371 4.349572 5.502949 2.623497 1.490744 2.681710 3.889084 3.072498 0.000000 1.353038 1.222832 4.795393 3.669888 3.365303 5.097649 2.686790 2.682301 1.469879 3.867717 3.193419 3.230252 0.000000 3.325236 4.576285 4.498551 4.567925 4.000702 4.629472 3.815042 2.514692 3.434849 5.076372 4.298843 1.339043 3.639406 0.000000 4.197064 5.754407 4.114184 5.023794 4.169435 4.344816 5.065711 3.894265 4.835231 6.370751 5.230899 2.481896 4.840766 1.504588 0.000000 3.678649 4.195534 5.312740 3.900074 4.163846 4.423403 4.399407 3.028133 3.524346 5.527948 5.195587 2.503871 3.597452 1.505075 2.541458 0.000000 1.439091 2.723736 2.919445 2.914184 1.437982 3.611607 4.465763 4.440312 3.721228 5.849398 4.186916 4.209552 2.408278 4.273389 4.820343 4.490719 0.000000 3.212777 4.938849 1.217268 3.470696 1.379212 2.324382 5.919534 5.488742 5.413567 7.432619 5.478730 4.557287 4.417260 4.156894 3.852287 4.656295 2.495700 0.000000 3.265163 3.899606 3.480702 1.221132 1.415576 1.357919 6.103991 5.475492 5.056082 7.514441 6.177709 4.897623 3.871952 4.224175 4.381830 3.919915 2.517284 2.308859 0.000000 4.415819 5.848547 2.451343 3.516261 2.315638 1.458612 7.065309 6.388739 6.421419 8.575102 6.797131 5.333245 5.453192 4.577647 3.961888 4.834182 3.716626 1.510735 2.328558 0.000000 5.531640 6.120217 4.868038 2.923738 3.620900 1.461016 8.074452 7.134186 7.042957 9.475421 8.247036 6.288000 6.083823 5.204516 4.831088 4.706678 4.935755 3.716223 2.468453 2.555587 0.000000 5.758593 6.414837 5.316094 3.607145 4.261889 2.437738 7.873779 6.730771 6.908198 9.220279 8.193800 5.794705 6.220150 4.550643 4.064968 3.984268 5.514715 4.267295 3.239743 3.169578 1.465259 0.000000 6.174492 6.863374 5.905512 4.447193 5.027911 3.489732 7.880226 6.597284 7.000654 9.152596 8.311910 5.614630 6.553069 4.289401 3.724913 3.705990 6.186949 4.976805 4.144438 3.996566 2.667473 1.202502 0.000000 4.010422 4.342829 6.596441 6.108502 5.856848 7.032695 2.186103 1.087646 2.176410 2.682674 3.504253 2.175551 3.462080 2.940009 4.341487 3.167822 5.403993 6.410806 6.198079 7.179159 7.662581 7.106768 6.826092 0.000000 3.289455 2.493672 6.648845 5.254938 5.353101 6.820042 2.220171 2.227529 1.082638 2.646432 3.526402 3.530077 2.099167 4.158579 5.629808 3.931211 4.503491 6.320887 5.657885 7.242157 7.571946 7.407631 7.463376 2.371814 0.000000 4.758193 4.711600 7.681903 7.748012 7.121220 9.001818 2.162975 3.463623 3.030204 1.094548 2.786985 4.753122 4.087704 5.930505 7.218372 6.332784 5.992902 7.814575 7.881894 9.047082 9.999113 9.879936 9.914916 3.678687 3.006090 0.000000 5.201105 5.662514 7.701258 8.258301 7.467093 9.184986 2.153609 3.065821 3.473700 1.094940 2.781212 4.148514 4.769974 5.411545 6.575760 6.058125 6.573773 7.926179 8.238222 9.070765 10.114093 9.776848 9.627936 3.082204 3.660194 1.770962 0.000000 4.941900 4.738267 7.960210 7.493904 7.204747 8.774404 2.174740 2.717530 2.693190 1.092762 3.483894 4.154592 4.098620 5.182770 6.575198 5.380546 6.314000 7.917966 7.721606 8.942913 9.563487 9.220907 9.080739 2.415686 2.376017 1.773067 1.771116 0.000000 3.308042 4.288727 5.517040 6.756344 5.452567 7.553827 2.154634 3.476835 3.085773 2.795254 1.094256 4.081516 3.404778 5.245100 6.192017 6.015286 4.299037 5.902697 6.549213 7.306585 8.779878 8.875031 9.098379 4.323110 3.802468 2.605980 3.157080 3.794600 0.000000 2.355075 4.130355 4.034381 5.789042 4.226259 6.182590 2.186853 2.782684 2.876398 3.490578 1.087368 2.747401 2.994788 3.802596 4.539446 4.802495 3.413363 4.443875 5.360665 5.785292 7.393660 7.403093 7.591302 3.821027 3.901728 3.803505 3.773423 4.337209 1.767575 0.000000 3.978255 5.347974 5.629006 7.400355 5.972878 7.851060 2.140460 3.105285 3.540333 2.742762 1.094713 3.413567 4.237567 4.712769 5.502446 5.779983 5.142494 6.133556 7.047250 7.421318 8.989114 8.836648 8.858106 3.836962 4.340791 3.088640 2.541903 3.750474 1.768186 1.767391 0.000000 3.367747 5.083543 4.399803 5.923462 4.664463 5.923290 2.870450 2.198763 3.380550 4.098035 2.830799 1.087458 3.887707 2.089304 2.663416 3.478653 4.515394 4.608546 5.428706 5.487323 6.813337 6.362379 6.195305 2.918400 4.314103 4.923807 4.130232 4.576879 3.897303 2.416369 2.892560 0.000000 4.413348 6.247598 3.879160 5.759802 4.499058 4.929689 5.075767 4.107741 5.150539 6.370756 4.973682 2.617363 5.218499 2.166293 1.092351 3.488449 5.049218 3.948748 4.990363 4.249989 5.579791 4.937109 4.659065 4.652887 6.047383 7.200545 6.432469 6.724373 5.954135 4.242652 5.073633 2.330598 0.000000 4.110665 5.657567 3.540073 4.342593 3.488065 3.330780 5.618099 4.530705 5.191799 7.016466 5.690941 3.198977 4.882073 2.146184 1.094048 2.785310 4.409433 3.072370 3.567754 2.929611 3.825891 3.190089 3.083120 5.079290 5.995644 7.774254 7.329608 7.243618 6.548843 4.871094 6.093438 3.426654 1.774704 0.000000 5.201267 6.569232 5.106701 5.673953 5.111233 4.933691 5.829935 4.531855 5.585886 7.017816 6.135841 3.211484 5.711260 2.153965 1.096365 2.822935 5.835488 4.788200 5.117149 4.641962 5.126337 4.088314 3.441980 4.751973 6.267294 7.939410 7.165504 7.103926 7.136764 5.530484 6.332321 3.440711 1.777150 1.752232 0.000000 3.659879 3.683080 5.946234 4.132840 4.608731 5.138787 3.923216 2.606194 2.885744 4.872550 4.971211 2.670807 3.185038 2.175385 3.491717 1.090358 4.631472 5.317235 4.400574 5.661914 5.465179 4.860961 4.637280 2.553916 3.051498 5.645413 5.505548 4.578068 5.711452 4.782734 5.614649 3.751733 4.326249 3.811598 3.797374 0.000000 4.763738 5.203513 6.082588 4.582412 5.032806 4.888338 5.303143 3.852632 4.503765 6.318204 6.148694 3.266972 4.672503 2.151547 2.761319 1.095572 5.513302 5.397719 4.616730 5.323260 4.871706 3.863351 3.279638 3.761722 4.799348 7.191160 6.766769 6.067584 7.019124 5.778862 6.636536 4.158532 3.783441 3.053971 2.598385 1.774597 0.000000 3.453071 3.890522 4.866654 2.874516 3.412899 3.441379 4.913572 3.716339 3.856624 6.148106 5.560454 3.169425 3.493497 2.143448 2.840192 1.095940 3.934540 4.018002 2.924194 4.061115 3.713234 3.181097 3.187867 4.036870 4.288865 6.833834 6.774752 6.064570 6.269374 5.030304 6.266401 4.066034 3.817741 2.644614 3.243945 1.769841 1.754498 0.000000 2.034879 3.525316 2.627860 3.899108 2.059583 4.245054 4.739611 4.957566 4.302839 6.092061 4.110606 4.686833 3.125365 4.922721 5.331947 5.375121 1.086811 2.632322 3.349720 4.040187 5.660501 6.303144 6.991575 5.994332 5.155304 6.135561 6.725406 6.712025 4.077128 3.277643 4.985404 4.757560 5.350986 4.946339 6.399484 5.547138 6.398134 4.895163 0.000000 2.088771 2.285377 3.889827 2.643325 2.068558 3.908788 4.919307 4.954148 3.951652 6.170663 4.816239 4.957202 2.493846 4.981155 5.655647 4.912724 1.085658 3.324163 2.658620 4.334359 5.110895 5.821276 6.572318 5.828349 4.518761 6.198691 7.013451 6.535345 4.773781 4.206741 5.848301 5.397350 6.002201 5.211952 6.611590 4.897245 5.921684 4.263719 1.791852 0.000000 4.801269 6.353142 2.820716 4.151022 3.053601 2.127020 7.118144 6.290798 6.579377 8.613487 6.901274 5.070036 5.817229 4.192831 3.277684 4.571003 4.392544 2.148659 3.040417 1.092811 2.787878 2.890672 3.446103 7.002892 7.417719 9.198193 9.013894 8.952317 7.547663 5.904459 7.408376 5.169283 3.547235 2.227596 3.816065 5.525493 4.898008 3.953614 4.740301 5.113265 0.000000 5.271950 6.693800 2.808083 4.257665 3.059410 2.126984 8.000491 7.409947 7.397419 9.515961 7.608264 6.348400 6.360032 5.639525 4.932776 5.923701 4.390516 2.148855 3.105610 1.092359 3.014080 3.838961 4.736115 8.233530 8.230824 9.935972 9.998946 9.934610 8.046394 6.563090 8.210600 6.415083 5.107405 3.904358 5.570026 6.747703 6.383947 5.131380 4.531685 4.943736 1.778166 0.000000 5.754521 5.933399 5.584820 2.612186 3.969202 2.076544 8.312230 7.404826 7.130809 9.648584 8.599315 6.748555 6.109590 5.702476 5.570382 4.964745 5.118588 4.381262 2.615062 3.426949 1.090967 2.107411 3.218289 7.880561 7.528827 10.115260 10.375778 9.659203 9.058770 7.817104 9.422697 7.387805 6.393840 4.640623 5.865055 5.554872 5.143641 3.909646 5.932365 5.064517 3.808390 3.853258 0.000000 6.396991 7.098259 5.210051 3.860757 4.301779 2.078862 9.016267 8.103679 8.046405 10.448215 9.081143 7.171319 7.053716 6.088903 5.521717 5.709534 5.677987 4.148219 3.298896 2.773352 1.091946 2.106349 3.215221 8.663521 8.617248 10.963267 11.055228 10.582133 9.601827 8.170756 9.788469 7.600289 6.166942 4.465648 5.767820 6.517312 5.819390 4.754431 6.275473 5.877211 2.983160 2.841518 1.758942 0.000000 6.700133 7.397905 6.569125 5.306402 5.829504 4.485560 8.033022 6.655718 7.245037 9.219011 8.553854 5.663498 7.004509 4.328379 3.732398 3.769971 6.901414 5.744100 5.049191 4.863306 3.733611 2.268763 1.066274 6.743346 7.665842 10.061466 9.615621 9.082986 9.417198 7.905430 9.008713 6.237081 4.663753 3.364853 3.152936 4.688395 3.072445 3.547062 7.705672 7.335942 4.174549 5.629211 4.244146 4.242993 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1045,-1.2016,-.0114;-1.5257,-1.49,-2.2138;1.1746,-1.6449,2.5575;1.8032,-1.07,-1.9517;1.2107,-1.6008,.244;3.2148,-.7003,-.1449;-3.8165,.2207,.1595;-2.8038,1.2971,-.0743;-2.8395,.0739,-1.0235;-5.2528,.4994,-.2473;-3.7101,-.6802,1.3744;-1.689,1.5793,.8743;-1.7765,-.9328,-1.1546;-.4716,2.0177,.5298;.5822,2.3035,1.565;-.0349,2.2046,-.8984;-.0684,-2.2003,-.025;1.7228,-1.3755,1.5046;2.0718,-1.0982,-.7608;3.0863,-.7558,1.307;4.1997,.1521,-.8066;3.8938,1.5794,-.6783;3.6154,2.7424,-.552;-3.1871,2.1772,-.5856;-3.2777,.2708,-1.9937;-5.7769,-.4332,-.4789;-5.7846,.9905,.5743;-5.3063,1.15,-1.1236;-4.1635,-1.6536,1.1639;-2.6851,-.8451,1.6977;-4.2615,-.2275,2.2046;-1.9078,1.4311,1.9291;.223,2.1156,2.5794;1.4665,1.684,1.3891;.9194,3.3448,1.5012;-.8504,2.0802,-1.6115;.4047,3.1978,-1.0414;.7492,1.4808,-1.1483;-.2994,-2.8957,.7776;-.0326,-2.7074,-.9843;3.119,.2373,1.7619;3.8558,-1.381,1.7655;4.2392,-.1315,-1.8593;5.1796,-.0611,-.3745;3.3632,3.7728,-.4444; 0.4306689 0.1868224 0.1716576 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= 638 RedAO= T EigKep= 1.45D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 660 659 659 660 660 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.77441652951 -1071.77441653 1 1.067274857995e+03 -6.644885457779e+03 2.433132194855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323734244 LenY= 11323296662 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. PT432.300S Sat Sep 7 16:27:11 2024 -19.17861 -19.13298 -19.12275 -19.12047 -14.38405 -14.36910 -10.32903 -10.31633 -10.31293 -10.27574 -10.24061 -10.22878 -10.19701 -10.18775 -10.18568 -10.18510 -10.17439 -10.17429 -10.15755 -10.15602 -10.15401 -10.15360 -10.15306 -1.12257 -1.09828 -1.07267 -1.03304 -1.00085 -0.94660 -0.88254 -0.81008 -0.80525 -0.76601 -0.74893 -0.73285 -0.71699 -0.69848 -0.68662 -0.68578 -0.65331 -0.64282 -0.60513 -0.57789 -0.55769 -0.54646 -0.53968 -0.52277 -0.51947 -0.50366 -0.49760 -0.49361 -0.48190 -0.47869 -0.46745 -0.46391 -0.46001 -0.45216 -0.44640 -0.44257 -0.43599 -0.42741 -0.42587 -0.42176 -0.40968 -0.40439 -0.40179 -0.38531 -0.37818 -0.37712 -0.37344 -0.36511 -0.35978 -0.34593 -0.33541 -0.32967 -0.32100 -0.31444 -0.30709 -0.30289 -0.29478 -0.29118 -0.28879 -0.27592 -0.27313 -0.23276 -0.03353 -0.02072 0.00044 0.00636 0.00899 0.01289 0.01768 0.01904 0.02507 0.02829 0.03059 0.03503 0.03922 0.04275 0.04552 0.04882 0.05430 0.05586 0.06038 0.06163 0.06513 0.06991 0.07585 0.07666 0.07844 0.08736 0.08881 0.09107 0.09806 0.10136 0.10701 0.10778 0.10972 0.11302 0.11658 0.11886 0.12049 0.12485 0.12894 0.13129 0.13357 0.13534 0.13981 0.14113 0.14525 0.14720 0.15366 0.15514 0.15766 0.16093 0.16138 0.16683 0.16982 0.17220 0.17292 0.17435 0.17762 0.18008 0.18167 0.18584 0.18767 0.18968 0.19558 0.19782 0.20008 0.20244 0.20433 0.20759 0.21003 0.21139 0.21260 0.21852 0.21903 0.22146 0.22206 0.22545 0.22593 0.23258 0.23827 0.23864 0.24145 0.24197 0.24621 0.24794 0.24957 0.25307 0.25727 0.25945 0.26245 0.26391 0.26595 0.26688 0.27136 0.27671 0.27790 0.28287 0.28769 0.29128 0.29371 0.29919 0.30106 0.30354 0.30910 0.31200 0.31470 0.31818 0.32103 0.32591 0.32824 0.32893 0.33412 0.33764 0.34166 0.34224 0.35063 0.35308 0.35627 0.35769 0.36210 0.36501 0.37025 0.37272 0.37950 0.38258 0.38424 0.39004 0.39310 0.40241 0.40563 0.40883 0.41442 0.41903 0.42366 0.43262 0.44093 0.44150 0.45070 0.45803 0.46582 0.46713 0.47168 0.47602 0.47906 0.48512 0.49828 0.51222 0.51415 0.52819 0.53329 0.53843 0.53913 0.55402 0.55896 0.56196 0.57002 0.57205 0.57336 0.58343 0.59588 0.60016 0.60118 0.61376 0.62013 0.62624 0.62850 0.63545 0.64120 0.64275 0.65130 0.65794 0.66304 0.66436 0.67013 0.67051 0.67786 0.68045 0.68258 0.68940 0.69015 0.69797 0.70703 0.70940 0.71118 0.71255 0.72028 0.72138 0.72659 0.72894 0.73157 0.73463 0.73902 0.74425 0.75121 0.75560 0.75707 0.75932 0.76222 0.76550 0.77725 0.78259 0.78429 0.79206 0.79671 0.79753 0.80660 0.81826 0.82144 0.83523 0.84189 0.84858 0.85338 0.86665 0.88332 0.89050 0.90146 0.91327 0.91758 0.93379 0.93835 0.94512 0.95214 0.97697 0.98131 0.99461 1.00635 1.01331 1.02717 1.03118 1.03478 1.04255 1.05437 1.06843 1.07912 1.09028 1.09418 1.10478 1.11434 1.12175 1.12576 1.13973 1.15241 1.16040 1.16820 1.17658 1.18453 1.19287 1.20447 1.20806 1.21418 1.21821 1.22535 1.23093 1.23755 1.24834 1.25568 1.27050 1.27164 1.28336 1.29193 1.29704 1.30755 1.31339 1.33783 1.35057 1.35847 1.36685 1.37804 1.39313 1.39910 1.40382 1.40568 1.41565 1.43016 1.44045 1.45125 1.45448 1.46372 1.47096 1.48184 1.48666 1.49501 1.49938 1.50590 1.50933 1.52357 1.52750 1.53337 1.54072 1.55725 1.56377 1.56548 1.58086 1.58224 1.58761 1.59520 1.59946 1.60819 1.61372 1.62303 1.62700 1.63234 1.63761 1.64350 1.65849 1.66359 1.66383 1.67400 1.68266 1.68848 1.69105 1.69421 1.70205 1.71310 1.71372 1.72404 1.73176 1.73497 1.73727 1.74353 1.74968 1.76820 1.77705 1.78405 1.78889 1.79256 1.79716 1.80845 1.81148 1.82407 1.83350 1.84086 1.84780 1.85657 1.86053 1.86507 1.87593 1.89527 1.90242 1.91421 1.91881 1.94133 1.95572 1.96001 1.96844 1.98441 1.98632 1.98967 2.00262 2.00757 2.01628 2.02487 2.03861 2.04747 2.06064 2.06511 2.07838 2.09695 2.11293 2.11379 2.12483 2.13225 2.14942 2.16562 2.17172 2.18435 2.19395 2.19683 2.20490 2.21253 2.21999 2.23564 2.24805 2.25856 2.27002 2.31016 2.32645 2.36276 2.37725 2.39263 2.40218 2.42109 2.43739 2.44256 2.45477 2.46114 2.46775 2.48931 2.50100 2.50584 2.51531 2.51624 2.52816 2.52871 2.53942 2.54433 2.54548 2.55579 2.55720 2.56325 2.57391 2.57768 2.59276 2.60759 2.61205 2.62969 2.63585 2.64278 2.65248 2.66402 2.66779 2.67788 2.68346 2.69613 2.70267 2.71348 2.72336 2.72937 2.73816 2.75052 2.76348 2.76847 2.77532 2.78115 2.78272 2.80022 2.80114 2.82435 2.82750 2.84176 2.85216 2.86194 2.86904 2.87626 2.88523 2.88794 2.89280 2.90428 2.91749 2.92116 2.93649 2.93913 2.94538 2.95697 2.96298 2.96765 2.97213 2.99747 3.01438 3.01638 3.02304 3.02550 3.04414 3.05686 3.06861 3.07343 3.08459 3.11528 3.13181 3.14150 3.17652 3.18295 3.19081 3.21963 3.23518 3.25024 3.26202 3.27976 3.33758 3.34110 3.34771 3.35277 3.36101 3.36572 3.41196 3.47791 3.49326 3.51028 3.52910 3.54296 3.55147 3.58238 3.59011 3.60321 3.65035 3.68037 3.69217 3.73943 3.76433 3.77364 3.79318 3.80226 3.82857 3.84190 3.84966 3.85486 3.85950 3.86609 3.87956 3.88983 3.90549 3.94414 3.97669 4.03184 4.09240 4.09523 4.11373 4.12249 4.16437 4.18841 4.28050 4.31424 4.33984 4.57433 4.62458 4.69642 4.90014 4.94642 5.08795 5.09382 5.10783 5.12278 5.15852 5.23457 5.24884 5.35384 5.42142 5.65539 5.77049 5.85655 5.90992 23.57451 23.73243 23.81700 23.82138 23.86656 23.87301 23.87572 23.89425 23.90573 23.91802 23.96379 23.98820 24.00411 24.00909 24.01907 24.28579 25.13248 35.49911 35.59892 49.92996 50.00426 50.02345 50.06099 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 O O O O N N 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 0.039105 -0.369785 -0.412540 -0.456960 0.141259 0.111734 0.014190 0.194373 -0.318666 -0.314449 -0.633573 -0.624609 0.132448 0.818321 -0.764630 -0.908715 -0.159358 0.253485 0.042010 -0.363781 -0.711780 1.317562 -1.177602 0.194517 0.192257 0.161625 0.165340 0.156897 0.164773 0.158059 0.162421 0.155054 0.155454 0.154071 0.171410 0.165721 0.167659 0.178031 0.241753 0.225551 0.252932 0.240393 0.240333 0.237631 0.210082 -0.00000 3.5182 2.8453 3.9788 6.0253 -102.0610 -129.9642 -164.8716 -4.2790 3.0398 -4.9480 30.2379 2.3348 -32.5727 -4.2790 3.0398 -4.9480 63.0538 -8.2995 13.0091 18.5482 -20.9228 20.3831 -5.5089 37.8126 0.6162 13.7525 -5579.1917 -1830.2199 -1567.0198 -195.6066 59.8821 86.7631 -24.2318 -23.5653 9.6289 -1368.3028 -1255.4162 -649.8159 -36.0954 8.0169 -29.1136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction Imiprothrin_RSCONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7744165 RMSD=2.621e-09 Dipole=-1.3777782,-1.1129739,1.5755735 Quadrupole=22.8280538,1.748023,-24.5760768,-2.3796445,-0.9323261,2.3641661 PG=C01 [X(C17H22N2O4)] 0 1.0835407202 1.1825579073 -0.0722105678 0 1.5561105916 1.3936830507 -2.2729609247 0 -1.2880444822 1.6315563703 2.4105508031 0 -1.7566717425 0.8314419179 -2.0837603944 0 -1.2537879562 1.4847170826 0.1012176678 0 -3.2028342606 0.4759859484 -0.3016290147 0 3.8507681248 -0.1034827957 0.2369420553 0 2.8951182428 -1.2348661434 0.0241283387 0 2.903482011 -0.0540083056 -0.9778657358 0 5.3096257469 -0.3326654114 -0.1172544015 0 3.6680013092 0.8438156024 1.406632107 0 1.7666702639 -1.5268042921 0.953480251 0 1.8004390561 0.8955493242 -1.1832438056 0 0.5809700557 -2.0358974406 0.5957426629 0 -0.4888725265 -2.3247679093 1.6134731327 0 0.195518619 -2.3050659808 -0.834021438 0 0.0043218527 2.130551653 -0.1592642555 0 -1.7921987637 1.2912030534 1.356164851 0 -2.0613707781 0.8992125387 -0.90319765 0 -3.1199055854 0.6007631767 1.1492679225 0 -4.1283172055 -0.4493806591 -0.9510485889 0 -3.7622367559 -1.8538955468 -0.7502810746 0 -3.4354623269 -2.9960756292 -0.5641241221 0 3.3326836711 -2.117792204 -0.4362533692 0 3.3785427338 -0.2726408171 -1.9258222858 0 5.7976440513 0.6122429633 -0.3761418211 0 5.8385200676 -0.762234017 0.7398545154 0 5.4182553938 -1.0178132397 -0.9615886451 0 4.0830164393 1.8270806762 1.16507574 0 2.6275181629 0.9749593681 1.6939755804 0 4.2146385802 0.4539395084 2.2712594322 0 1.9473518958 -1.3225896441 2.0061982968 0 -0.1686185832 -2.0762148115 2.627814701 0 -1.3947489186 -1.7552092333 1.3855858699 0 -0.7766979302 -3.3823562417 1.5873832837 0 1.0251874547 -2.1742539087 -1.5293048906 0 -0.1943668178 -3.3229686428 -0.9442107225 0 -0.6127565218 -1.6301050334 -1.1376701307 0 0.1799035152 2.8704113583 0.6172255148 0 -0.0260270827 2.593049407 -1.1410116366 0 -3.1210769507 -0.371933582 1.6473608125 0 -3.9299844452 1.2090607498 1.5579182542 0 -4.1495155887 -0.2141411488 -2.0161413891 0 -5.1291386349 -0.2631206198 -0.5560670521 0 -3.1402459066 -4.0079828264 -0.4034051959 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0835,1.1826,-.0722;1.5561,1.3937,-2.273;-1.288,1.6316,2.4106;-1.7567,.8314,-2.0838;-1.2538,1.4847,.1012;-3.2028,.476,-.3016;3.8508,-.1035,.2369;2.8951,-1.2349,.0241;2.9035,-.054,-.9779;5.3096,-.3327,-.1173;3.668,.8438,1.4066;1.7667,-1.5268,.9535;1.8004,.8955,-1.1832;.581,-2.0359,.5957;-.4889,-2.3248,1.6135;.1955,-2.3051,-.834;.0043,2.1306,-.1593;-1.7922,1.2912,1.3562;-2.0614,.8992,-.9032;-3.1199,.6008,1.1493;-4.1283,-.4494,-.951;-3.7622,-1.8539,-.7503;-3.4355,-2.9961,-.5641;3.3327,-2.1178,-.4363;3.3785,-.2726,-1.9258;5.7976,.6122,-.3761;5.8385,-.7622,.7399;5.4183,-1.0178,-.9616;4.083,1.8271,1.1651;2.6275,.975,1.694;4.2146,.4539,2.2713;1.9474,-1.3226,2.0062;-.1686,-2.0762,2.6278;-1.3947,-1.7552,1.3856;-.7767,-3.3824,1.5874;1.0252,-2.1743,-1.5293;-.1944,-3.323,-.9442;-.6128,-1.6301,-1.1377;.1799,2.8704,.6172;-.026,2.593,-1.141;-3.1211,-.3719,1.6474;-3.93,1.2091,1.5579;-4.1495,-.2141,-2.0161;-5.1291,-.2631,-.5561;-3.1402,-4.008,-.4034; 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 Imiprothrin_RS CONF17 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 661 A 638 A 638 1004 661 85 85 2072.7442737869 45 45 45 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 -0.0555907978 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.260796 0.000000 3.462675 5.484622 0.000000 3.498060 3.365477 4.588968 0.000000 2.363151 3.679747 2.314250 2.335335 0.000000 4.350274 5.232196 3.515350 2.322440 2.231279 0.000000 3.067087 3.715720 5.843144 6.140287 5.347644 7.097827 0.000000 3.022422 3.738828 5.604484 5.509263 4.961401 6.341779 1.496190 0.000000 2.379389 2.363999 5.647246 4.870735 4.562345 6.166465 1.541284 1.548705 0.000000 4.489736 4.660067 7.333295 7.426631 6.813884 8.552771 1.518633 2.581434 2.570570 0.000000 2.996858 4.278065 5.117693 6.450587 5.132141 7.089558 1.516230 2.613347 2.660152 2.530073 0.000000 2.976466 4.357006 4.629209 5.215371 4.349572 5.502949 2.623497 1.490744 2.681710 3.889084 3.072498 0.000000 1.353038 1.222832 4.795393 3.669888 3.365303 5.097649 2.686790 2.682301 1.469879 3.867717 3.193419 3.230252 0.000000 3.325236 4.576285 4.498551 4.567925 4.000702 4.629472 3.815042 2.514692 3.434849 5.076372 4.298843 1.339043 3.639406 0.000000 4.197064 5.754407 4.114184 5.023794 4.169435 4.344816 5.065711 3.894265 4.835231 6.370751 5.230899 2.481896 4.840766 1.504588 0.000000 3.678649 4.195534 5.312740 3.900074 4.163846 4.423403 4.399407 3.028133 3.524346 5.527948 5.195587 2.503871 3.597452 1.505075 2.541458 0.000000 1.439091 2.723736 2.919445 2.914184 1.437982 3.611607 4.465763 4.440312 3.721228 5.849398 4.186916 4.209552 2.408278 4.273389 4.820343 4.490719 0.000000 3.212777 4.938849 1.217268 3.470696 1.379212 2.324382 5.919534 5.488742 5.413567 7.432619 5.478730 4.557287 4.417260 4.156894 3.852287 4.656295 2.495700 0.000000 3.265163 3.899606 3.480702 1.221132 1.415576 1.357919 6.103991 5.475492 5.056082 7.514441 6.177709 4.897623 3.871952 4.224175 4.381830 3.919915 2.517284 2.308859 0.000000 4.415819 5.848547 2.451343 3.516261 2.315638 1.458612 7.065309 6.388739 6.421419 8.575102 6.797131 5.333245 5.453192 4.577647 3.961888 4.834182 3.716626 1.510735 2.328558 0.000000 5.531640 6.120217 4.868038 2.923738 3.620900 1.461016 8.074452 7.134186 7.042957 9.475421 8.247036 6.288000 6.083823 5.204516 4.831088 4.706678 4.935755 3.716223 2.468453 2.555587 0.000000 5.758593 6.414837 5.316094 3.607145 4.261889 2.437738 7.873779 6.730771 6.908198 9.220279 8.193800 5.794705 6.220150 4.550643 4.064968 3.984268 5.514715 4.267295 3.239743 3.169578 1.465259 0.000000 6.174492 6.863374 5.905512 4.447193 5.027911 3.489732 7.880226 6.597284 7.000654 9.152596 8.311910 5.614630 6.553069 4.289401 3.724913 3.705990 6.186949 4.976805 4.144438 3.996566 2.667473 1.202502 0.000000 4.010422 4.342829 6.596441 6.108502 5.856848 7.032695 2.186103 1.087646 2.176410 2.682674 3.504253 2.175551 3.462080 2.940009 4.341487 3.167822 5.403993 6.410806 6.198079 7.179159 7.662581 7.106768 6.826092 0.000000 3.289455 2.493672 6.648845 5.254938 5.353101 6.820042 2.220171 2.227529 1.082638 2.646432 3.526402 3.530077 2.099167 4.158579 5.629808 3.931211 4.503491 6.320887 5.657885 7.242157 7.571946 7.407631 7.463376 2.371814 0.000000 4.758193 4.711600 7.681903 7.748012 7.121220 9.001818 2.162975 3.463623 3.030204 1.094548 2.786985 4.753122 4.087704 5.930505 7.218372 6.332784 5.992902 7.814575 7.881894 9.047082 9.999113 9.879936 9.914916 3.678687 3.006090 0.000000 5.201105 5.662514 7.701258 8.258301 7.467093 9.184986 2.153609 3.065821 3.473700 1.094940 2.781212 4.148514 4.769974 5.411545 6.575760 6.058125 6.573773 7.926179 8.238222 9.070765 10.114093 9.776848 9.627936 3.082204 3.660194 1.770962 0.000000 4.941900 4.738267 7.960210 7.493904 7.204747 8.774404 2.174740 2.717530 2.693190 1.092762 3.483894 4.154592 4.098620 5.182770 6.575198 5.380546 6.314000 7.917966 7.721606 8.942913 9.563487 9.220907 9.080739 2.415686 2.376017 1.773067 1.771116 0.000000 3.308042 4.288727 5.517040 6.756344 5.452567 7.553827 2.154634 3.476835 3.085773 2.795254 1.094256 4.081516 3.404778 5.245100 6.192017 6.015286 4.299037 5.902697 6.549213 7.306585 8.779878 8.875031 9.098379 4.323110 3.802468 2.605980 3.157080 3.794600 0.000000 2.355075 4.130355 4.034381 5.789042 4.226259 6.182590 2.186853 2.782684 2.876398 3.490578 1.087368 2.747401 2.994788 3.802596 4.539446 4.802495 3.413363 4.443875 5.360665 5.785292 7.393660 7.403093 7.591302 3.821027 3.901728 3.803505 3.773423 4.337209 1.767575 0.000000 3.978255 5.347974 5.629006 7.400355 5.972878 7.851060 2.140460 3.105285 3.540333 2.742762 1.094713 3.413567 4.237567 4.712769 5.502446 5.779983 5.142494 6.133556 7.047250 7.421318 8.989114 8.836648 8.858106 3.836962 4.340791 3.088640 2.541903 3.750474 1.768186 1.767391 0.000000 3.367747 5.083543 4.399803 5.923462 4.664463 5.923290 2.870450 2.198763 3.380550 4.098035 2.830799 1.087458 3.887707 2.089304 2.663416 3.478653 4.515394 4.608546 5.428706 5.487323 6.813337 6.362379 6.195305 2.918400 4.314103 4.923807 4.130232 4.576879 3.897303 2.416369 2.892560 0.000000 4.413348 6.247598 3.879160 5.759802 4.499058 4.929689 5.075767 4.107741 5.150539 6.370756 4.973682 2.617363 5.218499 2.166293 1.092351 3.488449 5.049218 3.948748 4.990363 4.249989 5.579791 4.937109 4.659065 4.652887 6.047383 7.200545 6.432469 6.724373 5.954135 4.242652 5.073633 2.330598 0.000000 4.110665 5.657567 3.540073 4.342593 3.488065 3.330780 5.618099 4.530705 5.191799 7.016466 5.690941 3.198977 4.882073 2.146184 1.094048 2.785310 4.409433 3.072370 3.567754 2.929611 3.825891 3.190089 3.083120 5.079290 5.995644 7.774254 7.329608 7.243618 6.548843 4.871094 6.093438 3.426654 1.774704 0.000000 5.201267 6.569232 5.106701 5.673953 5.111233 4.933691 5.829935 4.531855 5.585886 7.017816 6.135841 3.211484 5.711260 2.153965 1.096365 2.822935 5.835488 4.788200 5.117149 4.641962 5.126337 4.088314 3.441980 4.751973 6.267294 7.939410 7.165504 7.103926 7.136764 5.530484 6.332321 3.440711 1.777150 1.752232 0.000000 3.659879 3.683080 5.946234 4.132840 4.608731 5.138787 3.923216 2.606194 2.885744 4.872550 4.971211 2.670807 3.185038 2.175385 3.491717 1.090358 4.631472 5.317235 4.400574 5.661914 5.465179 4.860961 4.637280 2.553916 3.051498 5.645413 5.505548 4.578068 5.711452 4.782734 5.614649 3.751733 4.326249 3.811598 3.797374 0.000000 4.763738 5.203513 6.082588 4.582412 5.032806 4.888338 5.303143 3.852632 4.503765 6.318204 6.148694 3.266972 4.672503 2.151547 2.761319 1.095572 5.513302 5.397719 4.616730 5.323260 4.871706 3.863351 3.279638 3.761722 4.799348 7.191160 6.766769 6.067584 7.019124 5.778862 6.636536 4.158532 3.783441 3.053971 2.598385 1.774597 0.000000 3.453071 3.890522 4.866654 2.874516 3.412899 3.441379 4.913572 3.716339 3.856624 6.148106 5.560454 3.169425 3.493497 2.143448 2.840192 1.095940 3.934540 4.018002 2.924194 4.061115 3.713234 3.181097 3.187867 4.036870 4.288865 6.833834 6.774752 6.064570 6.269374 5.030304 6.266401 4.066034 3.817741 2.644614 3.243945 1.769841 1.754498 0.000000 2.034879 3.525316 2.627860 3.899108 2.059583 4.245054 4.739611 4.957566 4.302839 6.092061 4.110606 4.686833 3.125365 4.922721 5.331947 5.375121 1.086811 2.632322 3.349720 4.040187 5.660501 6.303144 6.991575 5.994332 5.155304 6.135561 6.725406 6.712025 4.077128 3.277643 4.985404 4.757560 5.350986 4.946339 6.399484 5.547138 6.398134 4.895163 0.000000 2.088771 2.285377 3.889827 2.643325 2.068558 3.908788 4.919307 4.954148 3.951652 6.170663 4.816239 4.957202 2.493846 4.981155 5.655647 4.912724 1.085658 3.324163 2.658620 4.334359 5.110895 5.821276 6.572318 5.828349 4.518761 6.198691 7.013451 6.535345 4.773781 4.206741 5.848301 5.397350 6.002201 5.211952 6.611590 4.897245 5.921684 4.263719 1.791852 0.000000 4.801269 6.353142 2.820716 4.151022 3.053601 2.127020 7.118144 6.290798 6.579377 8.613487 6.901274 5.070036 5.817229 4.192831 3.277684 4.571003 4.392544 2.148659 3.040417 1.092811 2.787878 2.890672 3.446103 7.002892 7.417719 9.198193 9.013894 8.952317 7.547663 5.904459 7.408376 5.169283 3.547235 2.227596 3.816065 5.525493 4.898008 3.953614 4.740301 5.113265 0.000000 5.271950 6.693800 2.808083 4.257665 3.059410 2.126984 8.000491 7.409947 7.397419 9.515961 7.608264 6.348400 6.360032 5.639525 4.932776 5.923701 4.390516 2.148855 3.105610 1.092359 3.014080 3.838961 4.736115 8.233530 8.230824 9.935972 9.998946 9.934610 8.046394 6.563090 8.210600 6.415083 5.107405 3.904358 5.570026 6.747703 6.383947 5.131380 4.531685 4.943736 1.778166 0.000000 5.754521 5.933399 5.584820 2.612186 3.969202 2.076544 8.312230 7.404826 7.130809 9.648584 8.599315 6.748555 6.109590 5.702476 5.570382 4.964745 5.118588 4.381262 2.615062 3.426949 1.090967 2.107411 3.218289 7.880561 7.528827 10.115260 10.375778 9.659203 9.058770 7.817104 9.422697 7.387805 6.393840 4.640623 5.865055 5.554872 5.143641 3.909646 5.932365 5.064517 3.808390 3.853258 0.000000 6.396991 7.098259 5.210051 3.860757 4.301779 2.078862 9.016267 8.103679 8.046405 10.448215 9.081143 7.171319 7.053716 6.088903 5.521717 5.709534 5.677987 4.148219 3.298896 2.773352 1.091946 2.106349 3.215221 8.663521 8.617248 10.963267 11.055228 10.582133 9.601827 8.170756 9.788469 7.600289 6.166942 4.465648 5.767820 6.517312 5.819390 4.754431 6.275473 5.877211 2.983160 2.841518 1.758942 0.000000 6.700133 7.397905 6.569125 5.306402 5.829504 4.485560 8.033022 6.655718 7.245037 9.219011 8.553854 5.663498 7.004509 4.328379 3.732398 3.769971 6.901414 5.744100 5.049191 4.863306 3.733611 2.268763 1.066274 6.743346 7.665842 10.061466 9.615621 9.082986 9.417198 7.905430 9.008713 6.237081 4.663753 3.364853 3.152936 4.688395 3.072445 3.547062 7.705672 7.335942 4.174549 5.629211 4.244146 4.242993 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1045,-1.2016,-.0114;-1.5257,-1.49,-2.2138;1.1746,-1.6449,2.5575;1.8032,-1.07,-1.9517;1.2107,-1.6008,.244;3.2148,-.7003,-.1449;-3.8165,.2207,.1595;-2.8038,1.2971,-.0743;-2.8395,.0739,-1.0235;-5.2528,.4994,-.2473;-3.7101,-.6802,1.3744;-1.689,1.5793,.8743;-1.7765,-.9328,-1.1546;-.4716,2.0177,.5298;.5822,2.3035,1.565;-.0349,2.2046,-.8984;-.0684,-2.2003,-.025;1.7228,-1.3755,1.5046;2.0718,-1.0982,-.7608;3.0863,-.7558,1.307;4.1997,.1521,-.8066;3.8938,1.5794,-.6783;3.6154,2.7424,-.552;-3.1871,2.1772,-.5856;-3.2777,.2708,-1.9937;-5.7769,-.4332,-.4789;-5.7846,.9905,.5743;-5.3063,1.15,-1.1236;-4.1635,-1.6536,1.1639;-2.6851,-.8451,1.6977;-4.2615,-.2275,2.2046;-1.9078,1.4311,1.9291;.223,2.1156,2.5794;1.4665,1.684,1.3891;.9194,3.3448,1.5012;-.8504,2.0802,-1.6115;.4047,3.1978,-1.0414;.7492,1.4808,-1.1483;-.2994,-2.8957,.7776;-.0326,-2.7074,-.9843;3.119,.2373,1.7619;3.8558,-1.381,1.7655;4.2392,-.1315,-1.8593;5.1796,-.0611,-.3745;3.3632,3.7728,-.4444; 0.4306689 0.1868224 0.1716576 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= 638 RedAO= T EigKep= 1.45D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 660 659 659 660 660 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.77441652950 -1071.77441653 1 1.067274857995e+03 -6.644885457779e+03 2.433132194855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323734244 LenY= 11323296662 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 4.7923 258.72 0.0028 0.000 85 86 0.70634 -1071.59830443 2 Singlet-A 5.0536 245.34 0.0863 0.000 85 87 0.69792 3 Singlet-A 5.4858 226.01 0.0037 0.000 79 86 -0.29842 80 86 -0.16022 81 86 0.50547 82 86 0.16493 83 86 0.22502 84 86 0.10393 4 Singlet-A 5.6328 220.11 0.0145 0.000 77 87 0.16092 78 87 -0.11964 80 87 -0.12797 83 87 -0.39054 84 86 0.13492 84 87 0.48063 5 Singlet-A 5.7160 216.91 0.0063 0.000 85 88 0.62135 85 89 -0.10417 85 90 -0.24283 85 91 0.10719 6 Singlet-A 5.7425 215.91 0.0410 0.000 79 86 0.11547 81 86 -0.14246 83 86 0.36628 84 86 0.54550 7 Singlet-A 5.8857 210.65 0.0220 0.000 85 88 0.15207 85 89 0.67742 8 Singlet-A 6.0085 206.35 0.0065 0.000 85 88 0.26168 85 89 -0.11388 85 90 0.61406 85 91 -0.15936 9 Singlet-A 6.0356 205.42 0.0040 0.000 83 86 0.54283 84 86 -0.40247 84 87 0.10080 10 Singlet-A 6.1447 201.77 0.1182 0.000 80 87 0.10997 85 90 0.21144 85 91 0.61456 85 92 0.17774 PT20239.100S Sat Sep 7 17:10:21 2024 -19.17861 -19.13298 -19.12275 -19.12047 -14.38405 -14.36910 -10.32903 -10.31633 -10.31293 -10.27574 -10.24061 -10.22878 -10.19701 -10.18775 -10.18568 -10.18510 -10.17439 -10.17429 -10.15755 -10.15602 -10.15401 -10.15360 -10.15306 -1.12257 -1.09828 -1.07267 -1.03304 -1.00085 -0.94660 -0.88254 -0.81008 -0.80525 -0.76601 -0.74893 -0.73285 -0.71699 -0.69848 -0.68662 -0.68578 -0.65331 -0.64282 -0.60513 -0.57789 -0.55769 -0.54646 -0.53968 -0.52277 -0.51947 -0.50366 -0.49760 -0.49361 -0.48190 -0.47869 -0.46745 -0.46391 -0.46001 -0.45216 -0.44640 -0.44257 -0.43599 -0.42741 -0.42587 -0.42176 -0.40968 -0.40439 -0.40179 -0.38531 -0.37818 -0.37712 -0.37344 -0.36511 -0.35978 -0.34593 -0.33541 -0.32967 -0.32100 -0.31444 -0.30709 -0.30289 -0.29478 -0.29118 -0.28879 -0.27592 -0.27313 -0.23276 -0.03353 -0.02072 0.00044 0.00636 0.00899 0.01289 0.01768 0.01904 0.02507 0.02829 0.03059 0.03503 0.03922 0.04275 0.04552 0.04882 0.05430 0.05586 0.06038 0.06163 0.06513 0.06991 0.07585 0.07666 0.07844 0.08736 0.08881 0.09107 0.09806 0.10136 0.10701 0.10778 0.10972 0.11302 0.11658 0.11886 0.12049 0.12485 0.12894 0.13129 0.13357 0.13534 0.13981 0.14113 0.14525 0.14720 0.15366 0.15514 0.15766 0.16093 0.16138 0.16683 0.16982 0.17220 0.17292 0.17435 0.17762 0.18008 0.18167 0.18584 0.18767 0.18968 0.19558 0.19782 0.20008 0.20244 0.20433 0.20759 0.21003 0.21139 0.21260 0.21852 0.21903 0.22146 0.22206 0.22545 0.22593 0.23258 0.23827 0.23864 0.24145 0.24197 0.24621 0.24794 0.24957 0.25307 0.25727 0.25945 0.26245 0.26391 0.26595 0.26688 0.27136 0.27671 0.27790 0.28287 0.28769 0.29128 0.29371 0.29919 0.30106 0.30354 0.30910 0.31200 0.31470 0.31818 0.32103 0.32591 0.32824 0.32893 0.33412 0.33764 0.34166 0.34224 0.35063 0.35308 0.35627 0.35769 0.36210 0.36501 0.37025 0.37272 0.37950 0.38258 0.38424 0.39004 0.39310 0.40241 0.40563 0.40883 0.41442 0.41903 0.42366 0.43262 0.44093 0.44150 0.45070 0.45803 0.46582 0.46713 0.47168 0.47602 0.47906 0.48512 0.49828 0.51222 0.51415 0.52819 0.53329 0.53843 0.53913 0.55402 0.55896 0.56196 0.57002 0.57205 0.57336 0.58343 0.59588 0.60016 0.60118 0.61376 0.62013 0.62624 0.62850 0.63545 0.64120 0.64275 0.65130 0.65794 0.66304 0.66436 0.67013 0.67051 0.67786 0.68045 0.68258 0.68940 0.69015 0.69797 0.70703 0.70940 0.71118 0.71255 0.72028 0.72138 0.72659 0.72894 0.73157 0.73463 0.73902 0.74425 0.75121 0.75560 0.75707 0.75932 0.76222 0.76550 0.77725 0.78259 0.78429 0.79206 0.79671 0.79753 0.80660 0.81826 0.82144 0.83523 0.84189 0.84858 0.85338 0.86665 0.88332 0.89050 0.90146 0.91327 0.91758 0.93379 0.93835 0.94512 0.95214 0.97697 0.98131 0.99461 1.00635 1.01331 1.02717 1.03118 1.03478 1.04255 1.05437 1.06843 1.07912 1.09028 1.09418 1.10478 1.11434 1.12175 1.12576 1.13973 1.15241 1.16040 1.16820 1.17658 1.18453 1.19287 1.20447 1.20806 1.21418 1.21821 1.22535 1.23093 1.23755 1.24834 1.25568 1.27050 1.27164 1.28336 1.29193 1.29704 1.30755 1.31339 1.33783 1.35057 1.35847 1.36685 1.37804 1.39313 1.39910 1.40382 1.40568 1.41565 1.43016 1.44045 1.45125 1.45448 1.46372 1.47096 1.48184 1.48666 1.49501 1.49938 1.50590 1.50933 1.52357 1.52750 1.53337 1.54072 1.55725 1.56377 1.56548 1.58086 1.58224 1.58761 1.59520 1.59946 1.60819 1.61372 1.62303 1.62700 1.63234 1.63761 1.64350 1.65849 1.66359 1.66383 1.67400 1.68266 1.68848 1.69105 1.69421 1.70205 1.71310 1.71372 1.72404 1.73176 1.73497 1.73727 1.74353 1.74968 1.76820 1.77705 1.78405 1.78889 1.79256 1.79716 1.80845 1.81148 1.82407 1.83350 1.84086 1.84780 1.85657 1.86053 1.86507 1.87593 1.89527 1.90242 1.91421 1.91881 1.94133 1.95572 1.96001 1.96844 1.98441 1.98632 1.98967 2.00262 2.00757 2.01628 2.02487 2.03861 2.04747 2.06064 2.06511 2.07838 2.09695 2.11293 2.11379 2.12483 2.13225 2.14942 2.16562 2.17172 2.18435 2.19395 2.19683 2.20490 2.21253 2.21999 2.23564 2.24805 2.25856 2.27002 2.31016 2.32645 2.36276 2.37725 2.39263 2.40218 2.42109 2.43739 2.44256 2.45477 2.46114 2.46775 2.48931 2.50100 2.50584 2.51531 2.51624 2.52816 2.52871 2.53942 2.54433 2.54548 2.55579 2.55720 2.56325 2.57391 2.57768 2.59276 2.60759 2.61205 2.62969 2.63585 2.64278 2.65248 2.66402 2.66779 2.67788 2.68346 2.69613 2.70267 2.71348 2.72336 2.72937 2.73816 2.75052 2.76348 2.76847 2.77532 2.78115 2.78272 2.80022 2.80114 2.82435 2.82750 2.84176 2.85216 2.86194 2.86904 2.87626 2.88523 2.88794 2.89280 2.90428 2.91749 2.92116 2.93649 2.93913 2.94538 2.95697 2.96298 2.96765 2.97213 2.99747 3.01438 3.01638 3.02304 3.02550 3.04414 3.05686 3.06861 3.07343 3.08459 3.11528 3.13181 3.14150 3.17652 3.18295 3.19081 3.21963 3.23518 3.25024 3.26202 3.27976 3.33758 3.34110 3.34771 3.35277 3.36101 3.36572 3.41196 3.47791 3.49326 3.51028 3.52910 3.54296 3.55147 3.58238 3.59011 3.60321 3.65035 3.68037 3.69217 3.73943 3.76433 3.77364 3.79318 3.80226 3.82857 3.84190 3.84966 3.85486 3.85950 3.86609 3.87956 3.88983 3.90549 3.94414 3.97669 4.03184 4.09240 4.09523 4.11373 4.12249 4.16437 4.18841 4.28050 4.31424 4.33984 4.57433 4.62458 4.69642 4.90014 4.94642 5.08795 5.09382 5.10783 5.12278 5.15852 5.23457 5.24884 5.35384 5.42142 5.65539 5.77049 5.85655 5.90992 23.57451 23.73243 23.81700 23.82138 23.86656 23.87301 23.87572 23.89425 23.90573 23.91802 23.96379 23.98820 24.00411 24.00909 24.01907 24.28579 25.13248 35.49911 35.59892 49.92996 50.00426 50.02345 50.06099 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 O O O O N N 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 0.039105 -0.369785 -0.412540 -0.456960 0.141259 0.111734 0.014190 0.194373 -0.318666 -0.314449 -0.633573 -0.624609 0.132448 0.818320 -0.764630 -0.908715 -0.159358 0.253485 0.042010 -0.363781 -0.711780 1.317562 -1.177602 0.194517 0.192257 0.161625 0.165340 0.156897 0.164773 0.158059 0.162421 0.155054 0.155454 0.154071 0.171410 0.165721 0.167659 0.178031 0.241753 0.225551 0.252932 0.240393 0.240333 0.237631 0.210082 -0.00000 3.5182 2.8453 3.9788 6.0253 -102.0610 -129.9642 -164.8716 -4.2790 3.0398 -4.9480 30.2379 2.3348 -32.5727 -4.2790 3.0398 -4.9480 63.0538 -8.2995 13.0091 18.5482 -20.9228 20.3831 -5.5089 37.8126 0.6162 13.7525 -5579.1917 -1830.2199 -1567.0198 -195.6066 59.8821 86.7631 -24.2318 -23.5653 9.6289 -1368.3028 -1255.4162 -649.8159 -36.0954 8.0169 -29.1136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum Imiprothrin_RS CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7744165 RMSD=2.708e-09 PG=C01 [X(C17H22N2O4)] 0 1.0835407202 1.1825579073 -0.0722105678 0 1.5561105916 1.3936830507 -2.2729609247 0 -1.2880444822 1.6315563703 2.4105508031 0 -1.7566717425 0.8314419179 -2.0837603944 0 -1.2537879562 1.4847170826 0.1012176678 0 -3.2028342606 0.4759859484 -0.3016290147 0 3.8507681248 -0.1034827957 0.2369420553 0 2.8951182428 -1.2348661434 0.0241283387 0 2.903482011 -0.0540083056 -0.9778657358 0 5.3096257469 -0.3326654114 -0.1172544015 0 3.6680013092 0.8438156024 1.406632107 0 1.7666702639 -1.5268042921 0.953480251 0 1.8004390561 0.8955493242 -1.1832438056 0 0.5809700557 -2.0358974406 0.5957426629 0 -0.4888725265 -2.3247679093 1.6134731327 0 0.195518619 -2.3050659808 -0.834021438 0 0.0043218527 2.130551653 -0.1592642555 0 -1.7921987637 1.2912030534 1.356164851 0 -2.0613707781 0.8992125387 -0.90319765 0 -3.1199055854 0.6007631767 1.1492679225 0 -4.1283172055 -0.4493806591 -0.9510485889 0 -3.7622367559 -1.8538955468 -0.7502810746 0 -3.4354623269 -2.9960756292 -0.5641241221 0 3.3326836711 -2.117792204 -0.4362533692 0 3.3785427338 -0.2726408171 -1.9258222858 0 5.7976440513 0.6122429633 -0.3761418211 0 5.8385200676 -0.762234017 0.7398545154 0 5.4182553938 -1.0178132397 -0.9615886451 0 4.0830164393 1.8270806762 1.16507574 0 2.6275181629 0.9749593681 1.6939755804 0 4.2146385802 0.4539395084 2.2712594322 0 1.9473518958 -1.3225896441 2.0061982968 0 -0.1686185832 -2.0762148115 2.627814701 0 -1.3947489186 -1.7552092333 1.3855858699 0 -0.7766979302 -3.3823562417 1.5873832837 0 1.0251874547 -2.1742539087 -1.5293048906 0 -0.1943668178 -3.3229686428 -0.9442107225 0 -0.6127565218 -1.6301050334 -1.1376701307 0 0.1799035152 2.8704113583 0.6172255148 0 -0.0260270827 2.593049407 -1.1410116366 0 -3.1210769507 -0.371933582 1.6473608125 0 -3.9299844452 1.2090607498 1.5579182542 0 -4.1495155887 -0.2141411488 -2.0161413891 0 -5.1291386349 -0.2631206198 -0.5560670521 0 -3.1402459066 -4.0079828264 -0.4034051959 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0835,1.1826,-.0722;1.5561,1.3937,-2.273;-1.288,1.6316,2.4106;-1.7567,.8314,-2.0838;-1.2538,1.4847,.1012;-3.2028,.476,-.3016;3.8508,-.1035,.2369;2.8951,-1.2349,.0241;2.9035,-.054,-.9779;5.3096,-.3327,-.1173;3.668,.8438,1.4066;1.7667,-1.5268,.9535;1.8004,.8955,-1.1832;.581,-2.0359,.5957;-.4889,-2.3248,1.6135;.1955,-2.3051,-.834;.0043,2.1306,-.1593;-1.7922,1.2912,1.3562;-2.0614,.8992,-.9032;-3.1199,.6008,1.1493;-4.1283,-.4494,-.951;-3.7622,-1.8539,-.7503;-3.4355,-2.9961,-.5641;3.3327,-2.1178,-.4363;3.3785,-.2726,-1.9258;5.7976,.6122,-.3761;5.8385,-.7622,.7399;5.4183,-1.0178,-.9616;4.083,1.8271,1.1651;2.6275,.975,1.694;4.2146,.4539,2.2713;1.9474,-1.3226,2.0062;-.1686,-2.0762,2.6278;-1.3947,-1.7552,1.3856;-.7767,-3.3824,1.5874;1.0252,-2.1743,-1.5293;-.1944,-3.323,-.9442;-.6128,-1.6301,-1.1377;.1799,2.8704,.6172;-.026,2.593,-1.141;-3.1211,-.3719,1.6474;-3.93,1.2091,1.5579;-4.1495,-.2141,-2.0161;-5.1291,-.2631,-.5561;-3.1402,-4.008,-.4034; 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 Imiprothrin_RS CONF17 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1233 A 1095 A 1095 1576 1233 85 85 2072.7442737869 45 45 45 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 -0.0555907978 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.260796 0.000000 3.462675 5.484622 0.000000 3.498060 3.365477 4.588968 0.000000 2.363151 3.679747 2.314250 2.335335 0.000000 4.350274 5.232196 3.515350 2.322440 2.231279 0.000000 3.067087 3.715720 5.843144 6.140287 5.347644 7.097827 0.000000 3.022422 3.738828 5.604484 5.509263 4.961401 6.341779 1.496190 0.000000 2.379389 2.363999 5.647246 4.870735 4.562345 6.166465 1.541284 1.548705 0.000000 4.489736 4.660067 7.333295 7.426631 6.813884 8.552771 1.518633 2.581434 2.570570 0.000000 2.996858 4.278065 5.117693 6.450587 5.132141 7.089558 1.516230 2.613347 2.660152 2.530073 0.000000 2.976466 4.357006 4.629209 5.215371 4.349572 5.502949 2.623497 1.490744 2.681710 3.889084 3.072498 0.000000 1.353038 1.222832 4.795393 3.669888 3.365303 5.097649 2.686790 2.682301 1.469879 3.867717 3.193419 3.230252 0.000000 3.325236 4.576285 4.498551 4.567925 4.000702 4.629472 3.815042 2.514692 3.434849 5.076372 4.298843 1.339043 3.639406 0.000000 4.197064 5.754407 4.114184 5.023794 4.169435 4.344816 5.065711 3.894265 4.835231 6.370751 5.230899 2.481896 4.840766 1.504588 0.000000 3.678649 4.195534 5.312740 3.900074 4.163846 4.423403 4.399407 3.028133 3.524346 5.527948 5.195587 2.503871 3.597452 1.505075 2.541458 0.000000 1.439091 2.723736 2.919445 2.914184 1.437982 3.611607 4.465763 4.440312 3.721228 5.849398 4.186916 4.209552 2.408278 4.273389 4.820343 4.490719 0.000000 3.212777 4.938849 1.217268 3.470696 1.379212 2.324382 5.919534 5.488742 5.413567 7.432619 5.478730 4.557287 4.417260 4.156894 3.852287 4.656295 2.495700 0.000000 3.265163 3.899606 3.480702 1.221132 1.415576 1.357919 6.103991 5.475492 5.056082 7.514441 6.177709 4.897623 3.871952 4.224175 4.381830 3.919915 2.517284 2.308859 0.000000 4.415819 5.848547 2.451343 3.516261 2.315638 1.458612 7.065309 6.388739 6.421419 8.575102 6.797131 5.333245 5.453192 4.577647 3.961888 4.834182 3.716626 1.510735 2.328558 0.000000 5.531640 6.120217 4.868038 2.923738 3.620900 1.461016 8.074452 7.134186 7.042957 9.475421 8.247036 6.288000 6.083823 5.204516 4.831088 4.706678 4.935755 3.716223 2.468453 2.555587 0.000000 5.758593 6.414837 5.316094 3.607145 4.261889 2.437738 7.873779 6.730771 6.908198 9.220279 8.193800 5.794705 6.220150 4.550643 4.064968 3.984268 5.514715 4.267295 3.239743 3.169578 1.465259 0.000000 6.174492 6.863374 5.905512 4.447193 5.027911 3.489732 7.880226 6.597284 7.000654 9.152596 8.311910 5.614630 6.553069 4.289401 3.724913 3.705990 6.186949 4.976805 4.144438 3.996566 2.667473 1.202502 0.000000 4.010422 4.342829 6.596441 6.108502 5.856848 7.032695 2.186103 1.087646 2.176410 2.682674 3.504253 2.175551 3.462080 2.940009 4.341487 3.167822 5.403993 6.410806 6.198079 7.179159 7.662581 7.106768 6.826092 0.000000 3.289455 2.493672 6.648845 5.254938 5.353101 6.820042 2.220171 2.227529 1.082638 2.646432 3.526402 3.530077 2.099167 4.158579 5.629808 3.931211 4.503491 6.320887 5.657885 7.242157 7.571946 7.407631 7.463376 2.371814 0.000000 4.758193 4.711600 7.681903 7.748012 7.121220 9.001818 2.162975 3.463623 3.030204 1.094548 2.786985 4.753122 4.087704 5.930505 7.218372 6.332784 5.992902 7.814575 7.881894 9.047082 9.999113 9.879936 9.914916 3.678687 3.006090 0.000000 5.201105 5.662514 7.701258 8.258301 7.467093 9.184986 2.153609 3.065821 3.473700 1.094940 2.781212 4.148514 4.769974 5.411545 6.575760 6.058125 6.573773 7.926179 8.238222 9.070765 10.114093 9.776848 9.627936 3.082204 3.660194 1.770962 0.000000 4.941900 4.738267 7.960210 7.493904 7.204747 8.774404 2.174740 2.717530 2.693190 1.092762 3.483894 4.154592 4.098620 5.182770 6.575198 5.380546 6.314000 7.917966 7.721606 8.942913 9.563487 9.220907 9.080739 2.415686 2.376017 1.773067 1.771116 0.000000 3.308042 4.288727 5.517040 6.756344 5.452567 7.553827 2.154634 3.476835 3.085773 2.795254 1.094256 4.081516 3.404778 5.245100 6.192017 6.015286 4.299037 5.902697 6.549213 7.306585 8.779878 8.875031 9.098379 4.323110 3.802468 2.605980 3.157080 3.794600 0.000000 2.355075 4.130355 4.034381 5.789042 4.226259 6.182590 2.186853 2.782684 2.876398 3.490578 1.087368 2.747401 2.994788 3.802596 4.539446 4.802495 3.413363 4.443875 5.360665 5.785292 7.393660 7.403093 7.591302 3.821027 3.901728 3.803505 3.773423 4.337209 1.767575 0.000000 3.978255 5.347974 5.629006 7.400355 5.972878 7.851060 2.140460 3.105285 3.540333 2.742762 1.094713 3.413567 4.237567 4.712769 5.502446 5.779983 5.142494 6.133556 7.047250 7.421318 8.989114 8.836648 8.858106 3.836962 4.340791 3.088640 2.541903 3.750474 1.768186 1.767391 0.000000 3.367747 5.083543 4.399803 5.923462 4.664463 5.923290 2.870450 2.198763 3.380550 4.098035 2.830799 1.087458 3.887707 2.089304 2.663416 3.478653 4.515394 4.608546 5.428706 5.487323 6.813337 6.362379 6.195305 2.918400 4.314103 4.923807 4.130232 4.576879 3.897303 2.416369 2.892560 0.000000 4.413348 6.247598 3.879160 5.759802 4.499058 4.929689 5.075767 4.107741 5.150539 6.370756 4.973682 2.617363 5.218499 2.166293 1.092351 3.488449 5.049218 3.948748 4.990363 4.249989 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7.397905 6.569125 5.306402 5.829504 4.485560 8.033022 6.655718 7.245037 9.219011 8.553854 5.663498 7.004509 4.328379 3.732398 3.769971 6.901414 5.744100 5.049191 4.863306 3.733611 2.268763 1.066274 6.743346 7.665842 10.061466 9.615621 9.082986 9.417198 7.905430 9.008713 6.237081 4.663753 3.364853 3.152936 4.688395 3.072445 3.547062 7.705672 7.335942 4.174549 5.629211 4.244146 4.242993 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1045,-1.2016,-.0114;-1.5257,-1.49,-2.2138;1.1746,-1.6449,2.5575;1.8032,-1.07,-1.9517;1.2107,-1.6008,.244;3.2148,-.7003,-.1449;-3.8165,.2207,.1595;-2.8038,1.2971,-.0743;-2.8395,.0739,-1.0235;-5.2528,.4994,-.2473;-3.7101,-.6802,1.3744;-1.689,1.5793,.8743;-1.7765,-.9328,-1.1546;-.4716,2.0177,.5298;.5822,2.3035,1.565;-.0349,2.2046,-.8984;-.0684,-2.2003,-.025;1.7228,-1.3755,1.5046;2.0718,-1.0982,-.7608;3.0863,-.7558,1.307;4.1997,.1521,-.8066;3.8938,1.5794,-.6783;3.6154,2.7424,-.552;-3.1871,2.1772,-.5856;-3.2777,.2708,-1.9937;-5.7769,-.4332,-.4789;-5.7846,.9905,.5743;-5.3063,1.15,-1.1236;-4.1635,-1.6536,1.1639;-2.6851,-.8451,1.6977;-4.2615,-.2275,2.2046;-1.9078,1.4311,1.9291;.223,2.1156,2.5794;1.4665,1.684,1.3891;.9194,3.3448,1.5012;-.8504,2.0802,-1.6115;.4047,3.1978,-1.0414;.7492,1.4808,-1.1483;-.2994,-2.8957,.7776;-.0326,-2.7074,-.9843;3.119,.2373,1.7619;3.8558,-1.381,1.7655;4.2392,-.1315,-1.8593;5.1796,-.0611,-.3745;3.3632,3.7728,-.4444; 0.4306689 0.1868224 0.1716576 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= 1095 RedAO= T EigKep= 1.26D-06 NBF= 1095 NBsUse= 1094 1.00D-06 EigRej= 9.73D-07 NBFU= 1094 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= 1222 1222 1222 1222 1222 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.78029768042 -1071.84572530508 -0.065427624664 -1071.84576571718 -0.000040412096 -1071.84598966134 -0.000223944161 -1071.84603025915 -0.000040597815 -1071.84603415762 -0.000003898470 -1071.84603442011 -0.000000262488 -1071.84603444367 -0.000000023561 -1071.84603444568 -0.000000002011 -1071.84603444552 0.000000000165 -1071.84603444583 -0.000000000309 -1071.84603445 11 1.066965666702e+03 -6.644930387163e+03 2.433414697616e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321558952 LenY= 11320037430 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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1.56245 1.56850 1.57401 1.58731 1.58803 1.59098 1.59811 1.60178 1.60842 1.61672 1.61828 1.62349 1.63091 1.63568 1.64161 1.64645 1.65153 1.66759 1.67401 1.68014 1.68748 1.69206 1.69599 1.70446 1.70507 1.71661 1.72105 1.72536 1.73534 1.74113 1.74906 1.76473 1.77123 1.78078 1.78620 1.79196 1.80586 1.81174 1.82286 1.82873 1.83580 1.84409 1.84808 1.85501 1.86337 1.86694 1.87370 1.87700 1.89349 1.89492 1.90121 1.90466 1.91764 1.91993 1.92872 1.93160 1.93471 1.93799 1.94898 1.96142 1.96767 1.97677 1.98395 1.99019 1.99770 2.00342 2.01674 2.02583 2.02959 2.03334 2.06108 2.06879 2.07887 2.09134 2.09572 2.10756 2.11053 2.12118 2.12755 2.13795 2.14406 2.15013 2.15920 2.17333 2.18368 2.18497 2.20101 2.20673 2.21263 2.21442 2.22487 2.24735 2.25624 2.26619 2.27134 2.27663 2.28822 2.29680 2.31827 2.32269 2.33189 2.33980 2.34921 2.35218 2.36805 2.37507 2.39041 2.40538 2.40860 2.41614 2.42138 2.44066 2.44713 2.46796 2.47393 2.49475 2.50461 2.51525 2.52308 2.53822 2.55019 2.57042 2.57708 2.59069 2.61505 2.62374 2.62810 2.63023 2.65449 2.67349 2.68538 2.69841 2.71299 2.73716 2.73994 2.75133 2.75629 2.76192 2.78567 2.79001 2.79603 2.80365 2.81412 2.81507 2.82428 2.83501 2.85038 2.85862 2.86041 2.87043 2.87819 2.88707 2.89869 2.90094 2.91322 2.91764 2.92964 2.93190 2.93547 2.94235 2.94828 2.95946 2.96630 2.96844 2.97747 2.98419 2.99280 2.99791 3.00097 3.00201 3.01143 3.01978 3.02216 3.03496 3.03680 3.04527 3.05004 3.06223 3.06740 3.07434 3.07620 3.08373 3.08537 3.09249 3.10158 3.10565 3.11042 3.11333 3.12183 3.13093 3.13556 3.14582 3.15085 3.15969 3.17284 3.17653 3.19115 3.19806 3.20134 3.20964 3.21389 3.22460 3.23291 3.23589 3.23844 3.24711 3.25863 3.26088 3.26582 3.27281 3.27599 3.28493 3.28977 3.29934 3.30471 3.30819 3.31414 3.32243 3.32875 3.33015 3.34001 3.34949 3.35738 3.36134 3.36285 3.37388 3.38147 3.38971 3.39370 3.39661 3.39953 3.41667 3.42037 3.43734 3.44501 3.45005 3.45681 3.46255 3.47013 3.48790 3.50119 3.50990 3.51510 3.52262 3.53295 3.53838 3.55944 3.56111 3.56639 3.57780 3.59419 3.59597 3.59966 3.60656 3.60791 3.62744 3.63110 3.64733 3.66482 3.66929 3.68143 3.68883 3.70344 3.70742 3.71821 3.72724 3.73011 3.73929 3.75140 3.75638 3.75833 3.76706 3.77709 3.78132 3.78780 3.81757 3.81980 3.83283 3.83645 3.84663 3.85577 3.86439 3.86731 3.88339 3.88609 3.90542 3.90848 3.92295 3.92449 3.93111 3.96226 3.96276 3.97343 3.98230 3.99673 4.00513 4.00971 4.01475 4.02521 4.04265 4.04855 4.07148 4.08133 4.08808 4.09425 4.09811 4.10953 4.12831 4.13460 4.13754 4.15371 4.16284 4.16808 4.18924 4.20530 4.21615 4.23295 4.25170 4.26610 4.27269 4.27833 4.28755 4.29865 4.30721 4.32464 4.33638 4.35144 4.35766 4.36613 4.37768 4.38434 4.38993 4.39901 4.40157 4.40737 4.42205 4.42322 4.43038 4.43235 4.44228 4.44744 4.45104 4.45931 4.46798 4.47386 4.48247 4.49094 4.50205 4.50780 4.51715 4.52530 4.52963 4.53337 4.53637 4.54628 4.56149 4.56339 4.57760 4.58203 4.58579 4.58838 4.59062 4.59432 4.60571 4.60939 4.62388 4.62464 4.63986 4.64542 4.66155 4.66804 4.67172 4.69632 4.70541 4.71598 4.72466 4.72910 4.74179 4.74931 4.76959 4.77499 4.79995 4.80323 4.82108 4.83562 4.84828 4.85886 4.87440 4.87949 4.89451 4.92368 4.92952 4.95313 4.98650 5.01649 5.04026 5.05348 5.07543 5.07851 5.10351 5.10771 5.12546 5.14462 5.14763 5.15777 5.17543 5.20924 5.25083 5.30559 5.32863 5.34941 5.36778 5.37169 5.39873 5.41020 5.42301 5.45977 5.49233 5.50251 5.53853 5.54706 5.55626 5.56274 5.57568 5.58006 5.59426 5.61053 5.61944 5.63659 5.64768 5.67970 5.70168 5.70574 5.70933 5.72527 5.74367 5.75618 5.77662 5.78093 5.79310 5.79690 5.80739 5.82097 5.82434 5.83133 5.83570 5.86584 5.86938 5.87678 5.88565 5.89176 5.91543 5.92116 5.94216 5.97597 5.98958 6.01935 6.04222 6.09420 6.12298 6.13378 6.15011 6.26583 6.32207 6.32982 6.35798 6.40739 6.47722 6.63045 6.72444 6.82823 6.88812 6.93639 7.01992 7.04207 7.05017 7.08292 7.15150 7.15547 7.16266 7.18210 7.22590 7.23980 7.25525 7.28851 7.30067 7.30456 7.31055 7.32611 7.33318 7.34360 7.35221 7.36315 7.37122 7.38014 7.39763 7.40463 7.41727 7.42667 7.43291 7.44760 7.45387 7.46041 7.49633 7.51621 7.52765 7.53827 7.55910 7.56921 7.57835 7.60903 7.61788 7.63018 7.65699 7.66434 7.69913 7.71470 7.72140 7.74284 7.78243 7.78859 7.83073 7.86303 7.89000 7.93625 7.94042 7.95706 7.98171 7.98349 8.00412 8.04068 8.05974 8.07913 8.10180 8.11323 8.11834 8.12787 8.13727 8.14326 8.16240 8.18006 8.20903 8.21197 8.23382 8.25258 8.28249 8.32076 8.38470 8.40132 8.43171 8.47024 8.49670 8.52052 8.53730 8.60287 8.64071 8.68817 8.73788 8.76158 9.05242 10.52761 10.58066 10.63252 10.67358 10.79370 10.95165 11.15319 11.35199 11.38126 11.74042 14.38505 14.40633 14.41374 14.44019 14.45284 14.46805 14.50416 14.52089 14.62426 14.67480 14.68296 14.68646 14.78940 14.83043 14.87220 14.95478 15.07141 15.10207 15.12199 15.21929 24.01972 24.25749 24.34923 24.41604 24.45687 24.46476 24.47681 24.54556 24.56615 24.64022 24.67317 24.77643 25.12843 25.13804 25.24847 25.75857 27.04477 36.12106 36.20588 50.24600 50.44728 50.47153 50.49498 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 O O O O N N 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 -0.238919 -0.809666 -0.845356 -0.862564 -0.732520 -0.649702 0.033494 0.073135 -0.157439 -0.301190 -0.509059 -0.578821 0.544474 0.517998 -0.690613 -0.823550 0.382667 0.662324 1.113291 0.233246 -0.484155 0.296357 -0.212572 0.147119 0.154478 0.155171 0.157777 0.154682 0.152674 0.199787 0.153302 0.151255 0.147232 0.263910 0.167103 0.165301 0.157710 0.244209 0.202741 0.207719 0.204950 0.184268 0.204511 0.192262 0.270980 -0.00000 3.4649 2.8419 3.9657 5.9840 -102.0881 -129.7216 -164.5279 -4.4261 2.8154 -4.8874 30.0245 2.3909 -32.4154 -4.4261 2.8154 -4.8874 64.4872 -8.4212 12.4699 18.5941 -21.5888 20.0813 -5.5492 37.2043 0.6469 13.6235 -5581.3577 -1827.1982 -1563.0447 -195.7013 57.2835 84.1162 -23.5553 -23.7156 9.8802 -1365.4730 -1255.6504 -648.3683 -34.7715 7.6595 -28.9498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-09-07T00:00:00.000 0 Single Point Imiprothrin_RS CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.8460344 RMSD=3.684e-09 Dipole=-1.3567391,-1.1108581,1.5709661 Quadrupole=22.6699246,1.7760937,-24.4460183,-2.4893211,-0.7667467,2.3275749 PG=C01 [X(C17H22N2O4)] 0 1.0835407202 1.1825579073 -0.0722105678 0 1.5561105916 1.3936830507 -2.2729609247 0 -1.2880444822 1.6315563703 2.4105508031 0 -1.7566717425 0.8314419179 -2.0837603944 0 -1.2537879562 1.4847170826 0.1012176678 0 -3.2028342606 0.4759859484 -0.3016290147 0 3.8507681248 -0.1034827957 0.2369420553 0 2.8951182428 -1.2348661434 0.0241283387 0 2.903482011 -0.0540083056 -0.9778657358 0 5.3096257469 -0.3326654114 -0.1172544015 0 3.6680013092 0.8438156024 1.406632107 0 1.7666702639 -1.5268042921 0.953480251 0 1.8004390561 0.8955493242 -1.1832438056 0 0.5809700557 -2.0358974406 0.5957426629 0 -0.4888725265 -2.3247679093 1.6134731327 0 0.195518619 -2.3050659808 -0.834021438 0 0.0043218527 2.130551653 -0.1592642555 0 -1.7921987637 1.2912030534 1.356164851 0 -2.0613707781 0.8992125387 -0.90319765 0 -3.1199055854 0.6007631767 1.1492679225 0 -4.1283172055 -0.4493806591 -0.9510485889 0 -3.7622367559 -1.8538955468 -0.7502810746 0 -3.4354623269 -2.9960756292 -0.5641241221 0 3.3326836711 -2.117792204 -0.4362533692 0 3.3785427338 -0.2726408171 -1.9258222858 0 5.7976440513 0.6122429633 -0.3761418211 0 5.8385200676 -0.762234017 0.7398545154 0 5.4182553938 -1.0178132397 -0.9615886451 0 4.0830164393 1.8270806762 1.16507574 0 2.6275181629 0.9749593681 1.6939755804 0 4.2146385802 0.4539395084 2.2712594322 0 1.9473518958 -1.3225896441 2.0061982968 0 -0.1686185832 -2.0762148115 2.627814701 0 -1.3947489186 -1.7552092333 1.3855858699 0 -0.7766979302 -3.3823562417 1.5873832837 0 1.0251874547 -2.1742539087 -1.5293048906 0 -0.1943668178 -3.3229686428 -0.9442107225 0 -0.6127565218 -1.6301050334 -1.1376701307 0 0.1799035152 2.8704113583 0.6172255148 0 -0.0260270827 2.593049407 -1.1410116366 0 -3.1210769507 -0.371933582 1.6473608125 0 -3.9299844452 1.2090607498 1.5579182542 0 -4.1495155887 -0.2141411488 -2.0161413891 0 -5.1291386349 -0.2631206198 -0.5560670521 0 -3.1402459066 -4.0079828264 -0.4034051959