Gaussian 16 GINC-BELVIS6 ALCAMI Optimization methiozolin CONF75 gas EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 88 88 616 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C17H17F2NO2S)] C1[X(C17H17F2NO2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 320.24920639999976 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;2;3;6;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6663,-.1768,-1.1467;-3.0207,-1.7407,1.3105;-1.3475,-.6559,-2.921;-.1715,2.7416,1.5315;-2.4395,1.2673,-.8526;.9007,1.9115,1.685;-.7453,2.5576,.2218;.3959,1.9337,-.5763;-1.8865,1.5556,.4053;1.2417,1.4254,.5538;-1.2246,3.8959,-.2973;2.35,.5113,.4046;3.2469,.0644,1.3473;-3.1525,.059,-.9148;-2.2436,-1.1419,-.8182;4.1832,-.8395,.7815;3.252,.4668,2.7855;3.9935,-1.0619,-.548;-2.19,-1.9773,.2886;-1.3415,-1.4341,-1.8344;-1.3119,-3.0393,.3964;-.4405,-2.4765,-1.7771;-.4352,-3.2798,-.6472;.9542,2.6679,-1.167;.0565,1.1599,-1.2649;-2.6436,1.9747,1.0822;-1.4823,.6558,.8881;-1.9666,4.3338,.3714;-.3939,4.596,-.3875;-1.6839,3.7799,-1.2781;-3.6673,.0584,-1.8763;-3.9246,.0085,-.1401;4.9741,-1.3041,1.3534;2.33,.1706,3.2858;4.0896,.009,3.3099;3.325,1.5482,2.8986;4.5698,-1.6974,-1.2009;-1.3136,-3.6534,1.2859;.2416,-2.6493,-2.5973;.266,-4.0997,-.578; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478371/Gau-829571.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478371/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 methiozolin CONF75 gas 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 32 19 19 16 16 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 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 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 0 1 1 0 0 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 -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 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 21 22 22 23 12 18 19 20 6 7 9 14 10 8 9 11 10 24 25 26 27 12 28 29 30 13 16 17 15 31 32 19 20 18 33 34 35 36 37 21 22 23 38 23 39 40 1.7263 1.7039 1.338 1.3365 1.3647 1.4417 1.404 1.4043 1.2776 1.526 1.5297 1.5133 1.5003 1.0952 1.09 1.0986 1.0982 1.4443 1.0906 1.0901 1.0892 1.3759 1.4191 1.4934 1.5092 1.0906 1.0949 1.3877 1.3899 1.3612 1.081 1.09 1.0891 1.0897 1.0781 1.3822 1.379 1.3841 1.0809 1.3863 1.0807 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 9 4 4 4 4 8 8 9 7 7 7 10 10 24 5 5 5 7 7 26 6 6 8 7 7 7 28 28 29 1 1 10 12 12 16 5 5 5 15 15 31 14 14 19 13 13 18 13 13 13 34 34 35 1 1 16 2 2 15 3 3 15 19 19 23 20 20 23 21 21 22 1 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 7 14 10 8 9 11 9 11 11 10 24 25 24 25 25 7 26 27 26 27 27 8 12 12 28 29 30 29 30 30 10 13 13 16 17 17 15 31 32 31 32 32 19 20 20 18 33 33 34 35 36 35 36 36 16 37 37 15 21 21 15 22 22 23 38 38 23 39 39 22 40 40 91.9481 109.7073 114.6035 109.9754 103.2784 105.7595 108.9522 110.6635 114.7679 112.5904 99.5637 112.9049 112.8151 110.2411 114.2551 107.0981 108.7153 111.0366 111.7492 109.763 108.349 107.1782 112.8018 122.4864 124.6942 111.118 110.7963 110.3849 108.1357 107.9282 108.3726 119.061 111.5171 129.4211 111.3335 125.0662 123.6003 112.0887 106.2159 111.4963 109.8861 110.0393 106.9096 123.5943 120.7556 115.5644 113.6737 123.0598 123.2662 111.4637 110.6696 111.5629 108.3789 106.1825 108.4053 111.5276 120.6431 127.8289 118.6044 118.075 123.3183 117.9758 118.4808 123.5427 118.495 119.986 121.5158 118.3218 120.1127 121.565 120.7567 119.6285 119.6137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 18 18 12 12 7 6 6 6 14 14 14 9 9 9 4 4 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 8 8 8 9 9 9 7 7 24 24 25 25 6 6 8 8 1 1 10 10 12 12 17 17 12 12 12 16 16 16 5 5 31 31 32 32 14 14 20 20 14 14 19 19 13 13 33 33 2 2 15 15 3 3 15 15 19 19 38 38 20 20 39 39 1 1 1 1 4 4 4 4 5 5 5 5 5 5 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 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 18 18 6 7 7 7 9 9 9 14 14 14 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 13 16 37 10 8 9 11 7 26 27 15 31 32 8 12 10 24 25 10 24 25 10 24 25 5 26 27 5 26 27 5 26 27 28 29 30 28 29 30 28 29 30 6 12 6 12 6 12 1 13 1 13 16 17 16 17 18 33 18 33 34 35 36 34 35 36 19 20 19 20 19 20 2 21 2 21 3 22 3 22 1 37 1 37 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 40 -179.7262 -0.0138 0.0503 -179.7152 13.0633 -21.0849 95.2318 -143.5077 158.9087 -80.2412 39.3704 -70.037 169.9411 53.831 1.3879 179.9292 19.6978 -97.1787 141.2198 -93.0857 150.0379 28.4364 138.1476 21.2712 -100.3303 -176.4233 61.9458 -54.7853 -65.2313 173.1378 56.4067 64.7002 -56.9307 -173.6619 -59.0016 61.238 -178.7079 -174.2084 -53.9688 66.0853 57.9929 178.2325 -61.7135 -13.8318 167.6647 105.0363 -73.4672 -134.3101 47.1864 175.8147 -3.8389 -5.8208 174.5256 -0.0247 179.9497 179.6498 -0.3758 0.0642 179.8779 -179.9107 -0.097 61.8916 -177.4156 -56.6226 -118.137 2.5558 123.3488 109.2854 -67.1966 -132.8565 50.6616 -15.3935 168.1245 2.5275 -176.9145 179.1763 -0.2657 -2.9564 176.7254 -179.7082 -0.0264 -0.0744 179.6702 -179.8876 -0.1431 -179.0596 0.2972 0.3851 179.7419 179.8647 0.1167 0.1843 -179.5637 -0.2095 179.4103 -179.556 0.0639 -0.0612 -179.6811 179.683 0.063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 639 A 616 A 978 639 2186.5906149144 40 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= 616 RedAO= T EigKep= 1.07D-06 NBF= 616 NBsUse= 614 1.00D-06 EigRej= 5.14D-07 NBFU= 614 Berny optimization. local minimum Step number 24 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00386 0.00484 0.00529 0.00715 0.01091 0.01445 0.01578 0.01703 0.01763 0.01932 0.02039 0.02106 0.02268 0.02288 0.02298 0.02307 0.02324 0.02335 0.02356 0.02368 0.02590 0.02701 0.03230 0.04082 0.04592 0.05238 0.05677 0.05764 0.05887 0.05900 0.06105 0.07130 0.07178 0.07241 0.07333 0.07732 0.08621 0.08938 0.10338 0.11468 0.11954 0.14174 0.14516 0.15535 0.15900 0.15939 0.15989 0.15996 0.16002 0.16010 0.16014 0.16031 0.16060 0.16138 0.16511 0.19850 0.22081 0.22607 0.23198 0.23562 0.24197 0.24430 0.24849 0.24906 0.25024 0.25116 0.25270 0.25470 0.27130 0.28612 0.29179 0.30763 0.31408 0.31985 0.32494 0.32973 0.33299 0.33893 0.34162 0.34225 0.34437 0.34711 0.34720 0.34753 0.34812 0.34906 0.34921 0.34928 0.35139 0.35580 0.35823 0.35888 0.35905 0.35943 0.36235 0.36460 0.39844 0.41353 0.43056 0.43936 0.43967 0.44886 0.45630 0.47843 0.48176 0.48427 0.48752 0.50531 0.55298 0.57811 0.60816 0.72053 1.08609 -8.90222801e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.31287 3.26333 2.56545 2.56019 2.65271 2.77069 2.69082 2.69937 2.43604 2.89095 2.90943 2.86343 2.85620 2.07081 2.05740 2.07151 2.06522 2.73833 2.06427 2.06309 2.06478 2.61242 2.69586 2.83568 2.86098 2.05921 2.06830 2.63402 2.63552 2.58271 2.04636 2.06406 2.06443 2.06609 2.03993 2.61827 2.61563 2.63063 2.04440 2.63209 2.04281 2.04514 1.59650 1.89648 2.00187 1.90492 1.79373 1.83100 1.89941 1.93793 2.01698 1.96644 1.74265 1.96005 1.96210 1.92378 1.98406 1.88964 1.91222 1.92750 1.94266 1.91512 1.88168 1.88386 1.97223 2.13465 2.17631 1.92396 1.93198 1.91055 1.89658 1.89355 1.90670 2.08252 1.94297 2.25725 1.94985 2.17800 2.15517 1.95925 1.83600 1.93308 1.91897 1.91636 1.89792 2.14854 2.12371 2.00923 1.98801 2.14568 2.14949 1.93744 1.93024 1.94029 1.90623 1.85400 1.89351 1.94744 2.09557 2.24015 2.06035 2.06209 2.16068 2.05587 2.06662 2.16063 2.06524 2.08588 2.13198 2.06576 2.08739 2.12979 2.10476 2.09154 2.08679 -3.11714 -0.00472 0.00428 -3.13005 0.26306 -0.43165 1.59611 -2.57858 2.55166 -1.62006 0.47216 -1.16064 3.03603 0.98836 0.03265 -3.10966 0.41012 -1.62793 2.51906 -1.53950 2.70564 0.56944 2.47619 0.43814 -1.69806 -2.93073 1.23351 -0.81402 -1.00501 -3.12396 1.11170 1.28882 -0.83013 -2.87766 -0.98491 1.11397 -3.06645 -2.99141 -0.89253 1.21024 1.03814 3.13702 -1.04340 -0.29147 2.85085 1.77363 -1.36723 -2.38448 0.75785 -2.79260 0.38414 0.34820 -2.75825 0.00396 -3.11833 3.11266 -0.00963 -0.00077 -3.13920 3.12182 -0.01661 0.71529 2.83409 -1.34447 -2.40481 -0.28601 1.81862 1.78615 -1.28962 -2.45967 0.74775 -0.37221 2.83521 0.05686 -3.07264 3.13659 0.00709 -0.05006 3.07924 -3.13075 -0.00146 -0.00284 3.13074 3.13558 -0.01403 -3.13251 -0.00511 -0.00302 3.12438 3.12130 0.00326 -0.00793 -3.12597 -0.00699 3.11962 -3.13399 -0.00738 0.01217 -3.11448 3.12960 0.00295 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 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0.00001 -0.00000 0.00002 0.00003 0.00002 0.00008 0.00005 0.00002 -0.00001 0.00004 0.00001 -0.00004 -0.00003 -0.00001 -0.00000 -0.00002 0.00001 -0.00005 -0.00002 0.00008 0.00003 -0.00002 -0.00007 0.00004 0.00002 0.00003 0.00001 0.00005 0.00008 0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00005 0.00000 -0.00001 -0.00002 -0.00001 0.00004 -0.00012 -0.00003 -0.00003 -0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00005 0.00003 -0.00002 -0.00002 0.00005 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00003 -0.00006 0.00002 0.00003 -0.00004 -0.00007 -0.00009 0.00011 0.00013 0.00015 -0.00006 -0.00003 -0.00006 -0.00001 -0.00002 0.00003 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00007 0.00005 0.00004 -0.00005 -0.00008 -0.00008 -0.00003 -0.00006 -0.00006 -0.00006 -0.00009 -0.00009 0.00028 0.00028 0.00029 0.00023 0.00022 0.00024 0.00030 0.00029 0.00031 -0.00000 0.00002 0.00005 0.00007 0.00004 0.00005 -0.00005 0.00003 -0.00007 0.00001 0.00010 0.00000 0.00003 -0.00007 -0.00015 -0.00003 -0.00005 0.00007 0.00002 0.00004 0.00003 -0.00009 -0.00007 -0.00007 0.00016 0.00012 0.00013 0.00009 0.00015 0.00011 -0.00012 -0.00008 -0.00008 -0.00004 0.00004 0.00005 -0.00000 0.00001 0.00013 0.00005 0.00001 -0.00008 0.00007 0.00006 0.00003 0.00001 0.00004 0.00003 0.00003 0.00003 0.00001 0.00001 0.00003 0.00002 -0.00004 -0.00004 -0.00003 -0.00003 3.31287 3.26332 2.56543 2.56019 2.65276 2.77058 2.69079 2.69934 2.43604 2.89097 2.90945 2.86345 2.85620 2.07080 2.05741 2.07152 2.06524 2.73834 2.06427 2.06309 2.06478 2.61244 2.69584 2.83568 2.86098 2.05921 2.06830 2.63401 2.63552 2.58271 2.04636 2.06405 2.06442 2.06610 2.03993 2.61828 2.61563 2.63062 2.04440 2.63210 2.04281 2.04514 1.59651 1.89648 2.00186 1.90491 1.79376 1.83102 1.89942 1.93788 2.01700 1.96642 1.74263 1.96011 1.96208 1.92379 1.98405 1.88963 1.91221 1.92752 1.94265 1.91513 1.88166 1.88387 1.97222 2.13465 2.17632 1.92393 1.93199 1.91053 1.89658 1.89356 1.90671 2.08253 1.94295 2.25725 1.94985 2.17798 2.15518 1.95922 1.83600 1.93310 1.91896 1.91637 1.89793 2.14854 2.12370 2.00924 1.98802 2.14569 2.14947 1.93745 1.93024 1.94026 1.90624 1.85399 1.89352 1.94743 2.09559 2.24013 2.06036 2.06209 2.16067 2.05587 2.06662 2.16063 2.06524 2.08588 2.13198 2.06575 2.08740 2.12979 2.10477 2.09154 2.08679 -3.11710 -0.00475 0.00422 -3.13004 0.26309 -0.43168 1.59604 -2.57866 2.55176 -1.61993 0.47231 -1.16070 3.03600 0.98829 0.03264 -3.10968 0.41015 -1.62792 2.51906 -1.53948 2.70564 0.56943 2.47626 0.43820 -1.69801 -2.93078 1.23343 -0.81410 -1.00505 -3.12402 1.11163 1.28875 -0.83022 -2.87775 -0.98463 1.11424 -3.06615 -2.99118 -0.89231 1.21048 1.03844 3.13731 -1.04309 -0.29147 2.85086 1.77369 -1.36716 -2.38444 0.75790 -2.79264 0.38417 0.34814 -2.75823 0.00406 -3.11833 3.11269 -0.00971 -0.00092 -3.13922 3.12177 -0.01654 0.71531 2.83413 -1.34444 -2.40490 -0.28608 1.81854 1.78631 -1.28950 -2.45953 0.74784 -0.37206 2.83532 0.05674 -3.07272 3.13651 0.00705 -0.05002 3.07929 -3.13075 -0.00145 -0.00271 3.13078 3.13559 -0.01410 -3.13243 -0.00505 -0.00299 3.12439 3.12134 0.00329 -0.00790 -3.12594 -0.00698 3.11963 -3.13396 -0.00736 0.01213 -3.11452 3.12957 0.00292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000003 0.000655 0.000144 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.175186e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 21 22 22 23 12 18 19 20 6 7 9 14 10 8 9 11 10 24 25 26 27 12 28 29 30 13 16 17 15 31 32 19 20 18 33 34 35 36 37 21 22 23 38 23 39 40 1.7531 1.7269 1.3576 1.3548 1.4038 1.4662 1.4239 1.4284 1.2891 1.5298 1.5396 1.5153 1.5114 1.0958 1.0887 1.0962 1.0929 1.4491 1.0924 1.0917 1.0926 1.3824 1.4266 1.5006 1.514 1.0897 1.0945 1.3939 1.3947 1.3667 1.0829 1.0923 1.0924 1.0933 1.0795 1.3855 1.3841 1.3921 1.0819 1.3928 1.081 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 9 4 4 4 4 8 8 9 7 7 7 10 10 24 5 5 5 7 7 26 6 6 8 7 7 7 28 28 29 1 1 10 12 12 16 5 5 5 15 15 31 14 14 19 13 13 18 13 13 13 34 34 35 1 1 16 2 2 15 3 3 15 19 19 23 20 20 23 21 21 22 1 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 7 14 10 8 9 11 9 11 11 10 24 25 24 25 25 7 26 27 26 27 27 8 12 12 28 29 30 29 30 30 10 13 13 16 17 17 15 31 32 31 32 32 19 20 20 18 33 33 34 35 36 35 36 36 16 37 37 15 21 21 15 22 22 23 38 38 23 39 39 22 40 40 91.4727 108.6606 114.6986 109.144 102.7732 104.9086 108.8279 111.035 115.5643 112.6689 99.8467 112.3027 112.4201 110.2243 113.6783 108.2685 109.5624 110.4374 111.3062 109.728 107.8124 107.9375 113.0002 122.3066 124.6932 110.2346 110.6942 109.4662 108.6659 108.4924 109.2459 119.3194 111.3238 129.3311 111.718 124.79 123.4823 112.2568 105.1952 110.7574 109.949 109.7995 108.7426 123.1022 121.6797 115.1203 113.9047 122.9386 123.1564 111.007 110.5946 111.1703 109.2188 106.2265 108.49 111.58 120.0676 128.3509 118.0493 118.1491 123.7981 117.7928 118.4083 123.7952 118.3293 119.5122 122.1533 118.3593 119.5987 122.0277 120.594 119.8363 119.5642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 18 18 12 12 7 6 6 6 14 14 14 9 9 9 4 4 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 8 8 8 9 9 9 7 7 24 24 25 25 6 6 8 8 1 1 10 10 12 12 17 17 12 12 12 16 16 16 5 5 31 31 32 32 14 14 20 20 14 14 19 19 13 13 33 33 2 2 15 15 3 3 15 15 19 19 38 38 20 20 39 1 1 1 1 4 4 4 4 5 5 5 5 5 5 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 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 12 12 18 18 6 7 7 7 9 9 9 14 14 14 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 13 16 37 10 8 9 11 7 26 27 15 31 32 8 12 10 24 25 10 24 25 10 24 25 5 26 27 5 26 27 5 26 27 28 29 30 28 29 30 28 29 30 6 12 6 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0459682850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.24920639999976 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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;2;3;6;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2403,1.0108,-1.6407;-1.452,-2.1835,2.2437;-.7915,-1.8973,-2.4118;-1.547,2.5736,1.0863;-2.9019,-.3583,-.594;-.1862,2.2567,1.2215;-2.081,1.8613,-.0787;-.8353,1.6361,-.9377;-2.6143,.5299,.4811;.2321,1.7144,.1294;-3.1681,2.7057,-.7121;1.5921,1.2395,-.0279;2.5122,.8801,.9393;-2.6674,-1.738,-.3074;-1.1984,-2.0383,-.0972;3.7357,.4277,.3619;2.2627,.9283,2.4182;3.7421,.443,-1.0048;-.6309,-2.2177,1.1632;-.2993,-2.0784,-1.1626;.7237,-2.4148,1.3775;1.0623,-2.2779,-1.0138;1.5706,-2.4394,.2729;-.6907,2.4318,-1.6772;-.8597,.6826,-1.4627;-3.5156,.7137,1.0773;-1.8505,.1163,1.1444;-3.9425,2.9378,.0226;-2.7564,3.6421,-1.0934;-3.6261,2.152,-1.5353;-3.0361,-2.2775,-1.1794;-3.2398,-2.0546,.5701;4.5805,.0995,.9544;1.258,.5729,2.6576;2.9962,.3193,2.9517;2.3224,1.9527,2.7955;4.5409,.1613,-1.674;1.0921,-2.5307,2.388;1.6998,-2.2822,-1.8868;2.6355,-2.5713,.4137; 0.3066583 0.2493549 0.1994619 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 637 637 637 637 637 MxSgAt= 40 MxSgA2= 40. 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= 616 RedAO= T EigKep= 2.21D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 7.82D-07 NBFU= 613 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= 638 638 638 638 638 MxSgAt= 40 MxSgA2= 40. 1 1.66786247e-02 -1.25293581e+00 -3.42779975e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 9 9 8 8 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 -0.005662749 0.000099048 -0.015374323 -0.009228158 0.003167640 0.010011959 -0.000214172 0.008018551 -0.011052454 -0.012081034 0.014456700 0.009393588 0.001332714 0.007333291 -0.007652277 0.011762864 -0.006031347 0.016015831 -0.005697247 0.002061026 -0.010979410 0.000004050 0.000399958 -0.006100690 0.000680338 0.000575188 0.010755108 0.007090347 -0.007565004 -0.008307214 -0.001643561 0.004031499 -0.001135717 -0.006594826 0.006308556 0.003572001 0.003691333 -0.001631320 0.004357787 -0.009628887 -0.008402860 -0.001680478 -0.002115909 0.001700372 -0.000289710 0.003556624 -0.001360873 0.005511899 0.001383589 -0.000063262 0.003500092 0.007650040 -0.007002119 -0.003212623 0.005409899 -0.002099193 -0.005024585 0.001085463 -0.004638565 0.005039373 0.000270378 -0.003177618 0.004256726 0.003336306 -0.001525903 -0.003670549 0.003791365 -0.003969882 0.000199305 0.000298986 0.000621173 0.000326947 -0.001539121 -0.000501617 0.000712908 0.000060210 0.000696746 -0.000383785 0.000532795 0.000242029 -0.001036185 -0.000709953 -0.000441508 0.001804778 0.001906456 0.000053802 0.000727252 -0.000916556 -0.001867799 -0.001430942 0.001363027 0.000465347 -0.001390702 0.000625145 0.000149908 0.001974151 0.000891507 -0.000520493 0.000673516 -0.002285639 0.000004064 0.000393758 0.001836999 -0.001199685 0.000604353 -0.000729711 0.002114171 -0.000303487 0.000228170 -0.000411945 -0.001005877 -0.000890095 0.000198871 0.001202032 0.000097422 0.000870409 -0.001108659 0.001051592 -0.001157355 0.000106300 0.016015831 0.004894515 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1461.40922876365 -1461.40922973920 -0.000000975543 -1461.40922971209 0.000000027105 -1461.40922975725 -0.000000045162 -1461.40922975828 -0.000000001029 -1461.40922975867 -0.000000000392 -1461.40922975866 0.000000000015 -1461.40922975861 0.000000000047 -1461.40922975879 -0.000000000180 -1461.40922976 9 1.456718824166e+03 -7.938243927449e+03 2.767743325989e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414748857 LenY= 1414339897 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) PT224054.600S Sat Sep 7 04:24:42 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 S F F O O 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 -0.338038 -0.154964 -0.128333 0.361828 -0.027166 -0.585838 -0.340327 -0.828197 -0.315831 0.356765 -0.245001 0.518525 0.509142 -0.397162 1.319106 0.098633 -0.861419 -0.235928 -0.963025 -0.897563 0.282744 0.599876 -0.366568 0.192006 0.178962 0.167950 0.149448 0.165974 0.155455 0.166326 0.182438 0.150557 0.117746 0.162516 0.133969 0.163628 0.155519 0.134443 0.127356 0.134448 -0.00000 -88.88785 -24.70700 -24.70579 -19.16326 -19.13983 -14.36220 -10.28277 -10.28173 -10.24228 -10.24172 -10.22638 -10.22281 -10.21615 -10.21290 -10.20951 -10.20638 -10.19833 -10.19776 -10.19733 -10.18885 -10.18811 -10.17054 -10.16864 -7.97408 -5.93696 -5.93322 -5.93006 -1.24594 -1.24491 -1.09852 -1.04977 -0.90516 -0.89280 -0.86808 -0.82300 -0.79942 -0.77890 -0.77403 -0.74511 -0.72874 -0.71260 -0.68639 -0.67791 -0.64777 -0.63160 -0.61861 -0.59090 -0.57718 -0.57270 -0.54961 -0.52805 -0.51916 -0.51512 -0.50900 -0.50670 -0.49465 -0.48810 -0.48372 -0.47954 -0.47282 -0.45839 -0.45441 -0.44408 -0.43522 -0.43092 -0.42501 -0.41424 -0.40921 -0.40680 -0.39989 -0.39683 -0.39328 -0.38722 -0.38320 -0.37963 -0.37237 -0.36339 -0.36116 -0.35398 -0.34805 -0.33379 -0.30057 -0.28444 -0.27804 -0.27400 -0.27165 -0.25820 -0.22387 -0.05823 -0.04274 -0.02731 -0.00695 -0.00388 -0.00004 0.00500 0.01240 0.01794 0.02092 0.02358 0.03045 0.03379 0.03615 0.04118 0.04661 0.04735 0.04998 0.05463 0.05698 0.06247 0.06390 0.07184 0.07412 0.07771 0.08027 0.08106 0.08567 0.08907 0.09399 0.09808 0.10107 0.10503 0.10835 0.11231 0.11429 0.11987 0.12144 0.12701 0.12864 0.13085 0.13547 0.13722 0.13931 0.14333 0.14519 0.14674 0.15345 0.15565 0.15684 0.16132 0.16388 0.16872 0.17162 0.17511 0.17768 0.17852 0.18165 0.18313 0.18602 0.18762 0.18935 0.19276 0.19355 0.19635 0.19716 0.19969 0.20342 0.20600 0.20837 0.21154 0.21455 0.21809 0.22238 0.22556 0.22730 0.22823 0.23477 0.23815 0.23919 0.24310 0.24407 0.24746 0.24853 0.25272 0.25624 0.26099 0.26173 0.26634 0.26833 0.27124 0.27143 0.27702 0.27985 0.28550 0.28748 0.28903 0.29170 0.29832 0.29986 0.30310 0.30523 0.31394 0.31727 0.31848 0.32163 0.32913 0.33168 0.33608 0.34298 0.34853 0.35478 0.36127 0.36462 0.36815 0.37002 0.37507 0.37967 0.38271 0.39043 0.39415 0.39508 0.39974 0.40813 0.41650 0.41737 0.42391 0.43039 0.43681 0.44066 0.44525 0.44744 0.45910 0.46724 0.47676 0.48159 0.48596 0.49217 0.51025 0.51420 0.52031 0.52924 0.53015 0.53893 0.54413 0.54876 0.55703 0.56420 0.57127 0.57266 0.58061 0.58453 0.59127 0.59460 0.60263 0.60401 0.61158 0.61448 0.61991 0.62097 0.62432 0.63357 0.64422 0.65203 0.65497 0.66341 0.66465 0.66798 0.67217 0.68040 0.68408 0.68953 0.69420 0.69755 0.69826 0.70166 0.70872 0.71091 0.71798 0.72554 0.72757 0.72917 0.73749 0.74112 0.74269 0.75257 0.75552 0.75764 0.76419 0.76812 0.77381 0.78017 0.78497 0.79450 0.79520 0.80770 0.81413 0.82358 0.82864 0.84032 0.84310 0.85819 0.86222 0.87601 0.87910 0.88419 0.89532 0.89775 0.91012 0.91790 0.92725 0.93348 0.94598 0.95350 0.95741 0.97260 0.97635 0.98285 0.99605 1.00112 1.00424 1.01387 1.02994 1.03311 1.04696 1.05007 1.05507 1.06058 1.07471 1.08177 1.08976 1.10152 1.10615 1.11463 1.13079 1.13895 1.15802 1.16525 1.17965 1.19619 1.20763 1.21664 1.22857 1.23391 1.24786 1.26830 1.27963 1.28541 1.30727 1.31492 1.33172 1.33866 1.35885 1.37244 1.37502 1.39615 1.41451 1.41776 1.42490 1.43817 1.44512 1.46081 1.47268 1.47429 1.48753 1.49053 1.49676 1.50263 1.50413 1.51307 1.51730 1.52172 1.52872 1.53776 1.54591 1.55152 1.55510 1.56097 1.56505 1.57191 1.58122 1.58328 1.59615 1.59679 1.61064 1.61680 1.62667 1.63805 1.64133 1.64646 1.65991 1.66189 1.67127 1.67884 1.69124 1.69825 1.70720 1.71078 1.71760 1.72174 1.73127 1.74244 1.75119 1.75422 1.76466 1.77272 1.78028 1.78681 1.79751 1.80456 1.80586 1.82291 1.83036 1.83817 1.84781 1.85343 1.86218 1.86695 1.87522 1.88748 1.88931 1.89957 1.91027 1.92123 1.92725 1.94206 1.94611 1.96044 1.96153 1.96963 1.98031 1.98779 2.00529 2.01070 2.01555 2.02316 2.03937 2.04273 2.06487 2.07466 2.07671 2.08684 2.10231 2.11395 2.13411 2.14537 2.15989 2.16428 2.17244 2.18797 2.19441 2.19585 2.21199 2.21894 2.23230 2.26269 2.26990 2.29553 2.30146 2.30841 2.31876 2.33935 2.34316 2.36951 2.39028 2.39322 2.41620 2.45617 2.45943 2.47144 2.48243 2.49091 2.49584 2.50900 2.51399 2.52080 2.53325 2.54240 2.55097 2.55763 2.56462 2.58685 2.60118 2.62401 2.63799 2.64529 2.65786 2.66803 2.67655 2.69374 2.70086 2.70828 2.72339 2.73934 2.75294 2.76349 2.77220 2.77556 2.78233 2.79214 2.79699 2.80614 2.81247 2.82045 2.82978 2.83270 2.84483 2.86152 2.86939 2.88797 2.89411 2.92218 2.93457 2.94592 2.95375 2.96738 2.97217 2.98911 2.99578 3.02235 3.03400 3.05002 3.06093 3.07872 3.08660 3.09600 3.11785 3.13101 3.14856 3.16120 3.17248 3.19070 3.20726 3.22023 3.23271 3.23610 3.30087 3.30422 3.30645 3.33603 3.35254 3.38519 3.39689 3.42494 3.47764 3.55106 3.55898 3.58143 3.59005 3.63699 3.65298 3.76674 3.78796 3.78883 3.79021 3.80430 3.80840 3.81568 3.82568 3.83199 3.84376 3.87651 3.89003 3.94285 3.96553 3.97059 3.98322 4.01897 4.02658 4.07226 4.09240 4.10702 4.11534 4.12595 4.12790 4.14945 4.29540 4.31963 4.33239 4.34625 4.39998 4.48261 4.76534 4.81011 4.87645 4.88977 5.14538 5.15886 5.39498 5.45990 5.68668 5.78635 6.36365 6.39032 6.48162 6.49383 6.70974 6.78787 8.04901 17.35049 17.49746 17.55206 23.54978 23.66307 23.77714 23.82524 23.85716 23.86823 23.88522 23.94109 23.94820 23.96723 23.97257 24.00783 24.06253 24.07266 24.09100 24.14455 24.17187 35.58579 49.95608 49.95907 66.82103 66.82656 189.23102 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 S F F O O 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 0.185646 -0.147271 -0.140711 0.297957 -0.057765 -0.509198 -0.379322 -0.742105 -0.204672 0.639592 -0.338243 0.437089 -0.080315 -0.416601 0.792054 -0.112366 -0.513703 -0.493102 -0.646798 -0.327639 -0.056807 -0.215637 0.330245 0.183945 0.201704 0.169380 0.142235 0.166641 0.154705 0.163082 0.178775 0.156525 0.120668 0.165036 0.130396 0.183618 0.166719 0.140376 0.142155 0.133713 -0.00000 9.19680814e-01 -9.34565749e-01 -4.01638649e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3376 -2.3754 -1.0209 3.4856 -128.9442 -147.5316 -145.4214 -4.6994 1.6201 -6.9455 11.6882 -6.8992 -4.7890 -4.6994 1.6201 -6.9455 -0.7187 -28.9179 -1.2337 -18.3125 -21.8469 1.2853 16.0677 -6.7014 -21.9368 5.9301 -3769.8697 -2972.9876 -1520.6077 -46.4166 -66.1010 19.4940 -44.3465 -0.8712 -13.2361 -1124.8869 -871.8362 -756.1055 11.2173 43.7137 -15.3146 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1461.4092298 3.738E-9 6.928E-6 3.1952946,2.1422387,-5.3375333,-6.8979297,-1.5350915,-5.0982491 C01 [X(C17H17F2N1O2S1)] 0.4348147 -1.1875596 -0.5302621 0.000003660 -0.000001081 0.000000463 0.000006150 0.000000878 -0.000001001 -0.000000826 -0.000000414 -0.000001135 -0.000026971 0.000008864 -0.000030253 0.000005997 -0.000011152 0.000004247 0.000010975 -0.000012296 -0.000000041 0.000017529 0.000002715 0.000034910 0.000009586 0.000011434 0.000002807 -0.000009580 -0.000003331 -0.000007391 -0.000008549 0.000000876 0.000000612 -0.000004107 0.000010016 -0.000003283 0.000002110 0.000008402 -0.000001236 0.000004096 -0.000016650 -0.000000083 -0.000006788 0.000008373 0.000005446 0.000003713 0.000003737 0.000001235 0.000004116 0.000016961 0.000002438 -0.000005425 -0.000002066 0.000000170 -0.000005345 -0.000008812 -0.000000259 -0.000010299 0.000002146 0.000000625 0.000002792 -0.000002185 0.000003353 0.000004417 -0.000003226 -0.000003000 -0.000000926 0.000000852 -0.000003610 -0.000002725 -0.000000184 0.000005956 -0.000001294 -0.000007200 -0.000004931 -0.000001779 -0.000002975 -0.000001741 -0.000001982 -0.000000542 0.000000344 0.000004087 -0.000002482 -0.000000756 0.000001292 -0.000000198 -0.000000324 -0.000000614 -0.000002158 -0.000001027 -0.000001101 -0.000001635 0.000000740 0.000000924 -0.000001689 -0.000002794 0.000002036 -0.000000234 0.000000422 0.000000661 -0.000000892 -0.000001782 0.000002025 0.000000771 0.000000266 0.000000243 0.000002325 -0.000000641 0.000001125 0.000002259 -0.000000323 0.000000523 -0.000000772 0.000000935 -0.000000420 0.000000608 0.000000725 0.000002041 0.000001335 -0.000000013 -0.000001367 -0.000000377 -0.000000068 320.24920639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;2;3;6;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7734,.2069,-1.4459;-2.3599,-1.4202,1.7049;-1.1428,-.821,-2.8063;-.1672,2.9472,1.3942;-2.5113,1.2483,-.8134;.8796,2.0195,1.5139;-.8362,2.7361,.1068;.2575,2.082,-.7396;-1.971,1.7404,.4087;1.1226,1.5049,.3572;-1.3483,4.0682,-.4025;2.1288,.4807,.1613;2.6762,-.3967,1.0787;-2.9587,-.1074,-.7653;-1.8169,-1.0813,-.5657;3.6171,-1.2789,.469;2.3174,-.447,2.5348;3.7773,-1.0761,-.8731;-1.5317,-1.6789,.6608;-.9239,-1.3836,-1.5935;-.4448,-2.5101,.879;.1751,-2.2108,-1.44;.4131,-2.7691,-.1863;.8253,2.8149,-1.3238;-.1387,1.3334,-1.4236;-2.7502,2.2354,.9998;-1.5536,.9309,1.0127;-2.0082,4.5271,.3373;-.5189,4.7498,-.6014;-1.9152,3.9124,-1.3234;-3.435,-.2854,-1.729;-3.7035,-.2422,.0253;4.1525,-2.0414,1.0208;1.2414,-.3253,2.6774;2.6337,-1.3951,2.976;2.7929,.3681,3.087;4.4293,-1.5989,-1.5563;-.2803,-2.9247,1.8646;.8319,-2.3876,-2.2802;1.2809,-3.3985,-.038; Gaussian 16 GINC-BELVIS6 ALCAMI Optimization methiozolin CONF75 gas EM64L-G16RevC.01 114 C1[X(C17H17F2NO2S)] 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 0 320.24920639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;2;3;6;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7734,.2069,-1.4459;-2.3599,-1.4202,1.7049;-1.1428,-.821,-2.8063;-.1672,2.9472,1.3942;-2.5113,1.2483,-.8134;.8796,2.0195,1.5139;-.8362,2.7361,.1068;.2575,2.082,-.7396;-1.971,1.7404,.4087;1.1226,1.5049,.3572;-1.3483,4.0682,-.4025;2.1288,.4807,.1613;2.6762,-.3967,1.0787;-2.9587,-.1074,-.7653;-1.8169,-1.0813,-.5657;3.6171,-1.2789,.469;2.3174,-.447,2.5348;3.7773,-1.0761,-.8731;-1.5317,-1.6789,.6608;-.9239,-1.3836,-1.5935;-.4448,-2.5101,.879;.1751,-2.2108,-1.44;.4131,-2.7691,-.1863;.8253,2.8149,-1.3238;-.1387,1.3334,-1.4236;-2.7502,2.2354,.9998;-1.5536,.9309,1.0127;-2.0082,4.5271,.3373;-.5189,4.7498,-.6014;-1.9152,3.9124,-1.3234;-3.435,-.2854,-1.729;-3.7035,-.2422,.0253;4.1525,-2.0414,1.0208;1.2414,-.3253,2.6774;2.6337,-1.3951,2.976;2.7929,.3681,3.087;4.4293,-1.5989,-1.5563;-.2803,-2.9247,1.8646;.8319,-2.3876,-2.2802;1.2809,-3.3985,-.038; Optimization methiozolin CONF75 gas 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 32 19 19 16 16 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 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 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 0 1 1 0 0 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 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 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 (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 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 21 22 22 23 12 18 19 20 6 7 9 14 10 8 9 11 10 24 25 26 27 12 28 29 30 13 16 17 15 31 32 19 20 18 33 34 35 36 37 21 22 23 38 23 39 40 1.7531 1.7269 1.3576 1.3548 1.4038 1.4662 1.4239 1.4284 1.2891 1.5298 1.5396 1.5153 1.5114 1.0958 1.0887 1.0962 1.0929 1.4491 1.0924 1.0917 1.0926 1.3824 1.4266 1.5006 1.514 1.0897 1.0945 1.3939 1.3947 1.3667 1.0829 1.0923 1.0924 1.0933 1.0795 1.3855 1.3841 1.3921 1.0819 1.3928 1.081 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 6 9 4 4 4 4 8 8 9 7 7 7 10 10 24 5 5 5 7 7 26 6 6 8 7 7 7 28 28 29 1 1 10 12 12 16 5 5 5 15 15 31 14 14 19 13 13 18 13 13 13 34 34 35 1 1 16 2 2 15 3 3 15 19 19 23 20 20 23 21 21 22 1 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 7 14 10 8 9 11 9 11 11 10 24 25 24 25 25 7 26 27 26 27 27 8 12 12 28 29 30 29 30 30 10 13 13 16 17 17 15 31 32 31 32 32 19 20 20 18 33 33 34 35 36 35 36 36 16 37 37 15 21 21 15 22 22 23 38 38 23 39 39 22 40 40 91.4727 108.6606 114.6986 109.144 102.7732 104.9086 108.8279 111.035 115.5643 112.6689 99.8467 112.3027 112.4201 110.2243 113.6783 108.2685 109.5624 110.4374 111.3062 109.728 107.8124 107.9375 113.0002 122.3066 124.6932 110.2346 110.6942 109.4662 108.6659 108.4924 109.2459 119.3194 111.3238 129.3311 111.718 124.79 123.4823 112.2568 105.1952 110.7574 109.949 109.7995 108.7426 123.1022 121.6797 115.1203 113.9047 122.9386 123.1564 111.007 110.5946 111.1703 109.2188 106.2265 108.49 111.58 120.0676 128.3509 118.0493 118.1491 123.7981 117.7928 118.4083 123.7952 118.3293 119.5122 122.1533 118.3593 119.5987 122.0277 120.594 119.8363 119.5642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 18 18 12 12 7 6 6 6 14 14 14 9 9 9 4 4 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 8 8 8 9 9 9 7 7 24 24 25 25 6 6 8 8 1 1 10 10 12 12 17 17 12 12 12 16 16 16 5 5 31 31 32 32 14 14 20 20 14 14 19 19 13 13 33 33 2 2 15 15 3 3 15 15 19 19 38 38 20 20 39 39 1 1 1 1 4 4 4 4 5 5 5 5 5 5 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 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 18 18 6 7 7 7 9 9 9 14 14 14 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 13 16 37 10 8 9 11 7 26 27 15 31 32 8 12 10 24 25 10 24 25 10 24 25 5 26 27 5 26 27 5 26 27 28 29 30 28 29 30 28 29 30 6 12 6 12 6 12 1 13 1 13 16 17 16 17 18 33 18 33 34 35 36 34 35 36 19 20 19 20 19 20 2 21 2 21 3 22 3 22 1 37 1 37 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 40 -178.5989 -0.2707 0.2451 -179.3388 15.0725 -24.7316 91.4505 -147.7417 146.1993 -92.8224 27.0527 -66.4997 173.9519 56.6286 1.8704 -178.1702 23.4979 -93.2733 144.3315 -88.2068 155.022 32.6267 141.875 25.1038 -97.2914 -167.9186 70.6748 -46.64 -57.5831 -178.9897 63.6955 73.8437 -47.563 -164.8777 -56.431 63.8255 -175.6944 -171.3949 -51.1384 69.3417 59.4812 179.7378 -59.7821 -16.7001 163.3416 101.6218 -78.3365 -136.6204 43.4213 -160.004 22.0096 19.9506 -158.0358 0.2269 -178.6674 178.3423 -0.552 -0.0441 -179.8628 178.8672 -0.9514 40.983 162.3812 -77.0324 -137.7855 -16.3873 104.1991 102.3388 -73.8895 -140.9286 42.8431 -21.3263 162.4454 3.2579 -176.0491 179.7133 0.4063 -2.8681 176.4272 -179.379 -0.0836 -0.1626 179.3781 179.6556 -0.8037 -179.4793 -0.2927 -0.173 179.0136 178.8371 0.1867 -0.4542 -179.1046 -0.4005 178.7411 -179.5644 -0.4229 0.6971 -178.4468 179.3129 0.1691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00104 0.00266 0.00370 0.00463 0.00581 0.00791 0.01018 0.01255 0.01375 0.01441 0.01563 0.01709 0.01725 0.01760 0.02074 0.02166 0.02300 0.02305 0.02449 0.02854 0.02898 0.03288 0.03370 0.03430 0.03535 0.04327 0.04416 0.04520 0.04592 0.04899 0.05276 0.05515 0.05568 0.05716 0.05908 0.06559 0.07740 0.08166 0.08852 0.09544 0.09996 0.10032 0.10497 0.10523 0.10735 0.10894 0.12060 0.12306 0.12531 0.13843 0.14200 0.14379 0.14582 0.14654 0.15127 0.16127 0.16151 0.16761 0.17764 0.18172 0.18277 0.18451 0.18684 0.19084 0.20074 0.20451 0.20790 0.22768 0.23555 0.23763 0.24227 0.24304 0.25536 0.26524 0.27534 0.27998 0.29275 0.30696 0.31254 0.31731 0.31947 0.32342 0.32489 0.32903 0.33175 0.33460 0.33575 0.33580 0.33670 0.34384 0.34452 0.34528 0.34919 0.35060 0.35413 0.35897 0.36015 0.36056 0.36393 0.36765 0.36808 0.37575 0.38790 0.40345 0.41752 0.43512 0.45213 0.47141 0.47289 0.47585 0.49732 0.52070 0.56337 1.02630 Angle between quadratic step and forces= 67.01 degrees. 1 2 0.00022608 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.31287 3.26333 2.56545 2.56019 2.65271 2.77069 2.69082 2.69937 2.43604 2.89095 2.90943 2.86343 2.85620 2.07081 2.05740 2.07151 2.06522 2.73833 2.06427 2.06309 2.06478 2.61242 2.69586 2.83568 2.86098 2.05921 2.06830 2.63402 2.63552 2.58271 2.04636 2.06406 2.06443 2.06609 2.03993 2.61827 2.61563 2.63063 2.04440 2.63209 2.04281 2.04514 1.59650 1.89648 2.00187 1.90492 1.79373 1.83100 1.89941 1.93793 2.01698 1.96644 1.74265 1.96005 1.96210 1.92378 1.98406 1.88964 1.91222 1.92750 1.94266 1.91512 1.88168 1.88386 1.97223 2.13465 2.17631 1.92396 1.93198 1.91055 1.89658 1.89355 1.90670 2.08252 1.94297 2.25725 1.94985 2.17800 2.15517 1.95925 1.83600 1.93308 1.91897 1.91636 1.89792 2.14854 2.12371 2.00923 1.98801 2.14568 2.14949 1.93744 1.93024 1.94029 1.90623 1.85400 1.89351 1.94744 2.09557 2.24015 2.06035 2.06209 2.16068 2.05587 2.06662 2.16063 2.06524 2.08588 2.13198 2.06576 2.08739 2.12979 2.10476 2.09154 2.08679 -3.11714 -0.00472 0.00428 -3.13005 0.26306 -0.43165 1.59611 -2.57858 2.55166 -1.62006 0.47216 -1.16064 3.03603 0.98836 0.03265 -3.10966 0.41012 -1.62793 2.51906 -1.53950 2.70564 0.56944 2.47619 0.43814 -1.69806 -2.93073 1.23351 -0.81402 -1.00501 -3.12396 1.11170 1.28882 -0.83013 -2.87766 -0.98491 1.11397 -3.06645 -2.99141 -0.89253 1.21024 1.03814 3.13702 -1.04340 -0.29147 2.85085 1.77363 -1.36723 -2.38448 0.75785 -2.79260 0.38414 0.34820 -2.75825 0.00396 -3.11833 3.11266 -0.00963 -0.00077 -3.13920 3.12182 -0.01661 0.71529 2.83409 -1.34447 -2.40481 -0.28601 1.81862 1.78615 -1.28962 -2.45967 0.74775 -0.37221 2.83521 0.05686 -3.07264 3.13659 0.00709 -0.05006 3.07924 -3.13075 -0.00146 -0.00284 3.13074 3.13558 -0.01403 -3.13251 -0.00511 -0.00302 3.12438 3.12130 0.00326 -0.00793 -3.12597 -0.00699 3.11962 -3.13399 -0.00738 0.01217 -3.11448 3.12960 0.00295 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 -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 0.00001 -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 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00010 -0.00019 -0.00003 -0.00004 -0.00000 0.00004 0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00004 0.00003 0.00004 0.00001 -0.00007 0.00002 -0.00003 -0.00004 0.00010 -0.00003 0.00006 -0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00006 -0.00001 -0.00007 0.00003 0.00008 -0.00009 -0.00014 -0.00014 0.00018 0.00022 0.00024 -0.00017 -0.00013 -0.00018 -0.00003 -0.00001 0.00006 -0.00002 -0.00002 0.00003 -0.00006 -0.00005 0.00011 0.00003 0.00003 -0.00009 -0.00012 -0.00013 -0.00006 -0.00009 -0.00010 -0.00011 -0.00014 -0.00015 0.00031 0.00029 0.00031 0.00024 0.00023 0.00025 0.00035 0.00034 0.00036 -0.00000 -0.00003 0.00011 0.00009 0.00008 0.00005 -0.00000 0.00008 0.00002 0.00011 0.00008 0.00004 0.00001 -0.00004 -0.00014 -0.00001 -0.00009 0.00004 0.00007 0.00008 0.00008 0.00002 0.00003 0.00003 0.00015 0.00014 0.00014 0.00013 0.00016 0.00015 -0.00010 -0.00006 -0.00009 -0.00005 0.00000 0.00001 -0.00001 -0.00000 0.00013 0.00002 -0.00000 -0.00011 0.00009 0.00006 0.00005 0.00002 0.00005 0.00006 0.00005 0.00006 0.00000 0.00000 0.00003 0.00003 -0.00005 -0.00005 -0.00006 -0.00006 0.00001 -0.00000 -0.00001 0.00001 0.00010 -0.00019 -0.00003 -0.00004 -0.00000 0.00004 0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00004 0.00003 0.00004 0.00001 -0.00007 0.00002 -0.00003 -0.00004 0.00010 -0.00003 0.00006 -0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00006 -0.00001 -0.00007 0.00003 0.00008 -0.00009 -0.00014 -0.00014 0.00018 0.00022 0.00024 -0.00017 -0.00013 -0.00018 -0.00003 -0.00001 0.00006 -0.00002 -0.00002 0.00003 -0.00006 -0.00005 0.00011 0.00003 0.00003 -0.00009 -0.00012 -0.00013 -0.00006 -0.00009 -0.00010 -0.00011 -0.00014 -0.00015 0.00031 0.00029 0.00031 0.00024 0.00023 0.00025 0.00035 0.00034 0.00036 -0.00000 -0.00003 0.00011 0.00009 0.00008 0.00005 -0.00000 0.00008 0.00002 0.00011 0.00008 0.00004 0.00001 -0.00004 -0.00014 -0.00001 -0.00009 0.00004 0.00007 0.00008 0.00008 0.00002 0.00003 0.00003 0.00015 0.00014 0.00014 0.00013 0.00016 0.00015 -0.00010 -0.00006 -0.00009 -0.00005 0.00000 0.00001 -0.00001 -0.00000 0.00013 0.00002 -0.00000 -0.00011 0.00009 0.00006 0.00005 0.00002 0.00005 0.00006 0.00005 0.00006 0.00000 0.00000 0.00003 0.00003 -0.00005 -0.00005 -0.00006 -0.00006 3.31288 3.26332 2.56544 2.56020 2.65281 2.77050 2.69079 2.69933 2.43604 2.89099 2.90947 2.86347 2.85619 2.07080 2.05742 2.07152 2.06524 2.73835 2.06427 2.06309 2.06478 2.61244 2.69584 2.83569 2.86099 2.05921 2.06830 2.63401 2.63553 2.58271 2.04636 2.06405 2.06442 2.06610 2.03993 2.61828 2.61562 2.63062 2.04440 2.63211 2.04281 2.04514 1.59650 1.89648 2.00185 1.90488 1.79377 1.83104 1.89942 1.93785 2.01700 1.96642 1.74262 1.96015 1.96207 1.92383 1.98402 1.88960 1.91223 1.92751 1.94264 1.91513 1.88165 1.88388 1.97223 2.13463 2.17633 1.92393 1.93198 1.91054 1.89658 1.89356 1.90672 2.08254 1.94295 2.25724 1.94985 2.17798 2.15519 1.95920 1.83602 1.93310 1.91895 1.91637 1.89794 2.14855 2.12370 2.00923 1.98802 2.14570 2.14946 1.93745 1.93024 1.94027 1.90623 1.85400 1.89351 1.94743 2.09559 2.24014 2.06037 2.06208 2.16067 2.05587 2.06662 2.16064 2.06524 2.08587 2.13198 2.06575 2.08740 2.12979 2.10476 2.09154 2.08679 -3.11708 -0.00474 0.00421 -3.13002 0.26314 -0.43173 1.59598 -2.57872 2.55184 -1.61984 0.47240 -1.16081 3.03590 0.98817 0.03261 -3.10966 0.41018 -1.62795 2.51904 -1.53947 2.70559 0.56939 2.47630 0.43817 -1.69802 -2.93082 1.23339 -0.81415 -1.00507 -3.12405 1.11160 1.28870 -0.83028 -2.87781 -0.98460 1.11426 -3.06614 -2.99117 -0.89231 1.21049 1.03849 3.13735 -1.04304 -0.29147 2.85082 1.77375 -1.36714 -2.38440 0.75790 -2.79260 0.38422 0.34823 -2.75814 0.00404 -3.11830 3.11267 -0.00967 -0.00091 -3.13921 3.12173 -0.01657 0.71536 2.83417 -1.34439 -2.40479 -0.28598 1.81864 1.78630 -1.28947 -2.45953 0.74788 -0.37206 2.83535 0.05676 -3.07269 3.13650 0.00704 -0.05005 3.07924 -3.13076 -0.00146 -0.00271 3.13076 3.13558 -0.01414 -3.13241 -0.00504 -0.00297 3.12440 3.12135 0.00332 -0.00788 -3.12590 -0.00699 3.11962 -3.13396 -0.00735 0.01212 -3.11453 3.12954 0.00289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000003 0.000959 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.222554e-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 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 21 22 22 23 12 18 19 20 6 7 9 14 10 8 9 11 10 24 25 26 27 12 28 29 30 13 16 17 15 31 32 19 20 18 33 34 35 36 37 21 22 23 38 23 39 40 1.7531 1.7269 1.3576 1.3548 1.4038 1.4662 1.4239 1.4284 1.2891 1.5298 1.5396 1.5153 1.5114 1.0958 1.0887 1.0962 1.0929 1.4491 1.0924 1.0917 1.0926 1.3824 1.4266 1.5006 1.514 1.0897 1.0945 1.3939 1.3947 1.3667 1.0829 1.0923 1.0924 1.0933 1.0795 1.3855 1.3841 1.3921 1.0819 1.3928 1.081 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 9 4 4 4 4 8 8 9 7 7 7 10 10 24 5 5 5 7 7 26 6 6 8 7 7 7 28 28 29 1 1 10 12 12 16 5 5 5 15 15 31 14 14 19 13 13 18 13 13 13 34 34 35 1 1 16 2 2 15 3 3 15 19 19 23 20 20 23 21 21 22 1 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 7 14 10 8 9 11 9 11 11 10 24 25 24 25 25 7 26 27 26 27 27 8 12 12 28 29 30 29 30 30 10 13 13 16 17 17 15 31 32 31 32 32 19 20 20 18 33 33 34 35 36 35 36 36 16 37 37 15 21 21 15 22 22 23 38 38 23 39 39 22 40 40 91.4727 108.6606 114.6986 109.144 102.7732 104.9086 108.8279 111.035 115.5643 112.6689 99.8467 112.3027 112.4201 110.2243 113.6783 108.2685 109.5624 110.4374 111.3062 109.728 107.8124 107.9375 113.0002 122.3066 124.6932 110.2346 110.6942 109.4662 108.6659 108.4924 109.2459 119.3194 111.3238 129.3311 111.718 124.79 123.4823 112.2568 105.1952 110.7574 109.949 109.7995 108.7426 123.1022 121.6797 115.1203 113.9047 122.9386 123.1564 111.007 110.5946 111.1703 109.2188 106.2265 108.49 111.58 120.0676 128.3509 118.0493 118.1491 123.7981 117.7928 118.4083 123.7952 118.3293 119.5122 122.1533 118.3593 119.5987 122.0277 120.594 119.8363 119.5642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 18 18 12 12 7 6 6 6 14 14 14 9 9 9 4 4 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 8 8 8 9 9 9 7 7 24 24 25 25 6 6 8 8 1 1 10 10 12 12 17 17 12 12 12 16 16 16 5 5 31 31 32 32 14 14 20 20 14 14 19 19 13 13 33 33 2 2 15 15 3 3 15 15 19 19 38 38 20 20 39 1 1 1 1 4 4 4 4 5 5 5 5 5 5 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 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 12 12 18 18 6 7 7 7 9 9 9 14 14 14 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 13 16 37 10 8 9 11 7 26 27 15 31 32 8 12 10 24 25 10 24 25 10 24 25 5 26 27 5 26 27 5 26 27 28 29 30 28 29 30 28 29 30 6 12 6 12 6 12 1 13 1 13 16 17 16 17 18 33 18 33 34 35 36 34 35 36 19 20 19 20 19 20 2 21 2 21 3 22 3 22 1 37 1 37 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 -178.5989 -0.2707 0.2451 -179.3388 15.0725 -24.7316 91.4505 -147.7417 146.1993 -92.8224 27.0527 -66.4997 173.9519 56.6286 1.8704 -178.1702 23.4979 -93.2733 144.3315 -88.2068 155.022 32.6267 141.875 25.1038 -97.2914 -167.9186 70.6748 -46.64 -57.5831 -178.9897 63.6955 73.8437 -47.563 -164.8777 -56.431 63.8255 -175.6944 -171.3949 -51.1384 69.3417 59.4812 179.7378 -59.7821 -16.7001 163.3416 101.6218 -78.3365 -136.6204 43.4213 -160.004 22.0096 19.9506 -158.0358 0.2269 -178.6674 178.3423 -0.552 -0.0441 -179.8628 178.8672 -0.9514 40.983 162.3812 -77.0324 -137.7855 -16.3873 104.1991 102.3388 -73.8895 -140.9286 42.8431 -21.3263 162.4454 3.2579 -176.0491 179.7133 0.4063 -2.8681 176.4272 -179.379 -0.0836 -0.1626 179.3781 179.6556 -0.8037 -179.4793 -0.2927 -0.173 179.0136 178.8371 0.1867 -0.4542 -179.1046 -0.4005 178.7411 -179.5644 -0.4229 0.6971 -178.4468 179.3129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 639 A 616 A 616 978 639 88 88 2252.4257163761 40 40 40 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 -0.0531688411 0.000000 6.239042 0.000000 4.271294 4.710827 0.000000 4.921617 4.896812 5.726750 0.000000 5.423320 3.672373 3.182207 3.640710 0.000000 3.953780 4.728885 5.551817 1.403754 4.184376 0.000000 4.672997 4.706427 4.607924 1.466188 2.421989 2.331802 0.000000 3.216304 5.009199 3.828829 2.341347 2.892540 2.338551 1.529827 0.000000 5.319805 3.438119 4.193172 2.383616 1.423921 3.070052 1.539606 2.530138 0.000000 2.767856 4.743434 4.533189 2.195262 3.826416 1.289098 2.327155 1.511435 3.103003 0.000000 5.743371 5.965494 5.452047 2.424809 3.077841 3.582258 1.515261 2.576239 2.542564 3.640458 0.000000 1.753096 5.113152 4.604783 3.588225 4.803071 2.399634 3.725739 2.622484 4.296084 1.449063 5.027714 0.000000 2.597508 5.177059 5.464236 4.400706 5.761625 3.042314 4.805857 3.911544 5.158749 2.559337 6.190764 1.382433 0.000000 5.780902 2.860787 2.823576 4.667598 1.428445 4.944748 3.653855 3.890785 2.401623 4.529505 4.490046 5.204478 5.935986 0.000000 4.848173 2.359129 2.354270 4.774050 2.443517 4.605493 3.998291 3.786820 2.989126 4.022518 5.173344 4.305386 4.833253 1.513968 0.000000 2.566346 6.105082 5.796055 5.747737 6.751943 4.411963 6.006941 4.903380 6.351897 3.739556 7.348842 2.325043 1.426588 6.792433 5.535155 0.000000 4.059754 4.849001 6.375020 4.358315 6.115675 3.032112 5.096381 4.621790 5.262677 3.159024 6.515529 2.555405 1.500579 6.232444 5.206522 2.578538 0.000000 1.726878 6.665578 5.292485 6.073433 6.704725 4.865950 6.064471 4.730824 6.528312 3.901616 7.277151 2.492200 2.341620 6.806187 5.602658 1.366712 3.760429 0.000000 5.150572 1.357578 3.592835 4.878627 3.420825 4.496736 4.503685 4.394010 3.456616 4.156225 5.847551 4.279314 4.418723 2.557329 1.393864 5.167894 4.454785 5.558961 0.000000 4.027646 3.597610 1.354797 5.315559 3.171020 4.948725 4.457656 3.759772 3.855425 4.041924 5.596514 3.984195 4.590794 2.540657 1.394659 4.988595 5.331657 4.766099 2.353388 0.000000 4.810831 2.353181 4.113619 5.488594 4.610903 4.761798 5.317144 4.919421 4.540574 4.341560 6.762565 4.010398 3.774534 3.846587 2.451758 4.264207 3.824660 4.790905 1.385528 2.758912 0.000000 3.549151 4.116053 2.352780 5.895357 4.424402 5.207453 5.280857 4.350418 4.861632 4.234881 6.543963 3.691186 3.986210 3.834146 2.451197 4.044752 4.847625 3.819022 2.758538 1.384132 2.418994 0.000000 4.001808 3.617377 3.616699 5.959101 5.008492 5.102878 5.652775 4.885072 5.135473 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2.506372 2.500236 0.000000 C17H17F2NO2S 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 0 320.24920639999976 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0.3066583 0.2493549 0.1994619 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= 616 RedAO= T EigKep= 2.21D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 7.82D-07 NBFU= 613 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= 638 638 638 638 638 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1461.40922975877 -1461.40922976 1 1.456718823643e+03 -7.938243925028e+03 2.767743324091e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414748857 LenY= 1414339897 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12362 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.71% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 3.32D+02 1.07D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 9.85D+01 1.29D+00. 120 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 1.26D+00 8.81D-02. 120 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 5.12D-03 4.70D-03. 120 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 1.40D-05 3.52D-04. 116 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 2.17D-08 1.27D-05. 47 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 2.77D-11 3.57D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 3.69D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 766 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.877 -26.785 178.361 -2.804 -0.608 213.014 423.045 -56.265 261.979 -15.634 7.748 404.749 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT97813.100S Sat Sep 7 07:49:45 2024 -88.88785 -24.70700 -24.70579 -19.16326 -19.13983 -14.36220 -10.28277 -10.28173 -10.24228 -10.24172 -10.22638 -10.22281 -10.21615 -10.21290 -10.20951 -10.20638 -10.19833 -10.19776 -10.19733 -10.18885 -10.18811 -10.17054 -10.16864 -7.97408 -5.93696 -5.93322 -5.93006 -1.24594 -1.24491 -1.09852 -1.04977 -0.90516 -0.89280 -0.86808 -0.82300 -0.79942 -0.77890 -0.77403 -0.74511 -0.72874 -0.71260 -0.68639 -0.67791 -0.64777 -0.63160 -0.61861 -0.59090 -0.57718 -0.57270 -0.54961 -0.52805 -0.51916 -0.51512 -0.50900 -0.50670 -0.49465 -0.48810 -0.48372 -0.47954 -0.47282 -0.45839 -0.45441 -0.44408 -0.43522 -0.43092 -0.42501 -0.41424 -0.40921 -0.40680 -0.39989 -0.39683 -0.39328 -0.38722 -0.38320 -0.37963 -0.37237 -0.36339 -0.36116 -0.35398 -0.34805 -0.33379 -0.30057 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2.45617 2.45943 2.47144 2.48243 2.49091 2.49584 2.50900 2.51399 2.52080 2.53325 2.54240 2.55097 2.55763 2.56462 2.58685 2.60118 2.62401 2.63799 2.64529 2.65786 2.66803 2.67655 2.69374 2.70086 2.70828 2.72339 2.73934 2.75294 2.76349 2.77220 2.77556 2.78233 2.79214 2.79699 2.80614 2.81247 2.82045 2.82978 2.83270 2.84483 2.86152 2.86939 2.88797 2.89411 2.92218 2.93457 2.94592 2.95375 2.96738 2.97217 2.98911 2.99578 3.02235 3.03400 3.05002 3.06093 3.07872 3.08660 3.09600 3.11785 3.13101 3.14856 3.16120 3.17248 3.19070 3.20726 3.22023 3.23271 3.23610 3.30087 3.30422 3.30645 3.33603 3.35254 3.38519 3.39689 3.42494 3.47764 3.55106 3.55898 3.58143 3.59005 3.63699 3.65298 3.76674 3.78796 3.78883 3.79021 3.80430 3.80840 3.81568 3.82568 3.83199 3.84376 3.87651 3.89003 3.94285 3.96553 3.97059 3.98322 4.01897 4.02658 4.07226 4.09240 4.10702 4.11534 4.12595 4.12790 4.14945 4.29540 4.31963 4.33239 4.34625 4.39998 4.48261 4.76534 4.81011 4.87645 4.88977 5.14538 5.15886 5.39498 5.45990 5.68668 5.78635 6.36365 6.39032 6.48162 6.49383 6.70974 6.78787 8.04901 17.35049 17.49746 17.55206 23.54978 23.66307 23.77714 23.82524 23.85716 23.86823 23.88522 23.94109 23.94820 23.96723 23.97257 24.00783 24.06253 24.07266 24.09100 24.14455 24.17187 35.58579 49.95608 49.95907 66.82103 66.82656 189.23102 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 S F F O O 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 0.185646 -0.147271 -0.140711 0.297958 -0.057765 -0.509198 -0.379322 -0.742105 -0.204672 0.639592 -0.338243 0.437089 -0.080315 -0.416601 0.792053 -0.112366 -0.513703 -0.493101 -0.646798 -0.327639 -0.056807 -0.215637 0.330245 0.183945 0.201704 0.169380 0.142235 0.166641 0.154705 0.163082 0.178775 0.156525 0.120668 0.165036 0.130396 0.183618 0.166719 0.140376 0.142155 0.133713 -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 S F F O O N C C C C C C C C C C C C C C C C C 0.185646 -0.147271 -0.140711 0.297958 -0.057765 -0.509198 -0.379322 -0.356455 0.106943 0.639592 0.146184 0.437089 -0.080315 -0.081302 0.792053 0.008302 -0.034653 -0.326383 -0.646798 -0.327639 0.083569 -0.073482 0.463958 -0.00000 9.19681983e-01 -9.34566107e-01 -4.01639070e-01 2.68876735e+02 -2.67850442e+01 1.78361232e+02 -2.80394281e+00 -6.07831767e-01 2.13013654e+02 -3.2077 -0.9455 -0.0020 -0.0006 -0.0004 3.5124 13.9860 37.9733 41.7221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9725 37.9724 41.7210 51.9735 69.8501 92.5411 108.7535 113.1926 145.2086 149.2930 156.1399 213.4896 226.8628 248.4041 251.3700 261.5052 265.1660 291.2410 322.7948 333.3384 341.3006 365.4443 384.1251 411.3404 442.0342 447.0965 492.1460 495.2869 502.4403 509.0068 540.8921 554.1419 564.4444 584.7796 606.4575 628.5695 663.8444 687.8746 697.1711 717.5957 746.6641 793.6187 820.8990 828.2215 838.3995 843.7820 886.9877 891.7317 893.1576 917.1778 925.4449 945.3892 954.6558 965.9323 979.4119 985.1559 995.4131 1025.5643 1040.0060 1052.9951 1069.3919 1080.1918 1099.6535 1109.8819 1125.9336 1162.3474 1181.7117 1202.4640 1220.2164 1250.4373 1251.4308 1264.5997 1273.9984 1280.7259 1290.7696 1331.2990 1353.7281 1364.1579 1396.1189 1398.4106 1410.3919 1418.9729 1433.7602 1469.6774 1478.0438 1486.0334 1488.9521 1490.5238 1492.7537 1496.7694 1498.0521 1506.9422 1513.8522 1577.7697 1612.0422 1625.8922 1660.4675 3016.2772 3026.8872 3029.6673 3035.5572 3038.6172 3080.1793 3085.6818 3104.1650 3107.3333 3111.9875 3113.3743 3128.0180 3189.1625 3193.3910 3209.0393 3218.6428 3238.0336 7.2797 5.6942 6.3405 6.0199 7.5808 4.5425 2.7959 3.5904 2.4677 2.2449 3.9688 3.0955 1.4997 4.6861 4.6929 2.5123 3.3620 3.7699 8.2020 3.0596 4.5213 3.2189 3.3140 5.0092 5.8706 3.4786 5.6857 3.0660 5.4671 4.3141 4.3037 5.4311 4.4332 4.8942 4.7958 3.0934 4.1540 4.8709 6.2930 1.3463 2.2862 2.2018 5.6924 4.7589 4.8186 4.5515 3.9643 1.3202 1.4238 3.4682 2.9987 2.9428 2.5374 2.5633 1.3062 1.9295 1.8352 3.7469 1.8045 1.5541 2.8184 1.8742 5.1605 1.2223 1.5019 1.9612 1.1913 3.5037 1.7151 1.6650 1.8915 1.7423 5.0453 2.0196 1.5068 3.0482 3.0580 2.1518 1.2684 2.9712 1.3371 1.2349 1.2815 3.8990 1.0757 1.1404 1.0683 1.8674 1.2451 2.4547 1.0904 1.4089 1.1076 6.7585 9.1052 6.6250 8.4161 1.0632 1.0696 1.0352 1.0363 1.0660 1.0994 1.0999 1.1028 1.1024 1.1032 1.0997 1.0917 1.0911 1.0880 1.0935 1.0959 1.0973 0.0008 0.0048 0.0065 0.0096 0.0218 0.0229 0.0195 0.0271 0.0307 0.0295 0.0570 0.0831 0.0455 0.1704 0.1747 0.1012 0.1393 0.1884 0.5035 0.2003 0.3103 0.2533 0.2881 0.4994 0.6758 0.4097 0.8114 0.4431 0.8132 0.6585 0.7418 0.9826 0.8322 0.9861 1.0392 0.7201 1.0786 1.3579 1.8021 0.4085 0.7510 0.8171 2.2601 1.9233 1.9956 1.9093 1.8376 0.6185 0.6692 1.7190 1.5131 1.5497 1.3625 1.4091 0.7382 1.1033 1.0714 2.3219 1.1499 1.0153 1.8990 1.2885 3.6766 0.8871 1.1218 1.5612 0.9802 2.9848 1.5046 1.5339 1.7453 1.6417 4.8248 1.9518 1.4792 3.1830 3.3018 2.3593 1.4567 3.4234 1.5670 1.4649 1.5521 4.9619 1.3846 1.4838 1.3955 2.4443 1.6347 3.2401 1.4417 1.8851 1.4955 9.9127 13.9409 10.3186 13.6716 5.6991 5.7737 5.5985 5.6262 5.7993 6.1455 6.1706 6.2609 6.2714 6.2946 6.2801 6.2932 6.5384 6.5372 6.6346 6.6888 6.7785 0.0497 0.6534 0.0277 0.2035 0.4680 0.2641 0.7777 6.6002 1.3088 0.7974 0.4505 3.0228 4.8958 2.2717 0.4697 0.9938 2.9739 1.9921 1.5775 8.7049 2.5706 1.1685 5.0032 2.5075 9.1637 1.4286 8.6569 2.1486 2.9421 3.2806 1.1182 3.9745 0.3114 13.9459 0.0552 9.3833 1.1090 2.0029 1.8895 52.8351 31.5730 48.8501 57.3167 2.4632 6.2693 11.2503 51.9862 1.5268 2.5303 69.0237 10.6700 28.9538 1.3729 39.3073 1.4534 8.4258 8.3498 4.0915 3.9944 2.8535 73.2009 1.1873 152.9126 3.7817 6.5742 21.5685 1.1248 14.9572 0.6302 1.9922 38.6286 5.6560 33.1029 7.8037 13.3951 8.6766 5.7350 32.3006 19.7160 1.5537 12.1595 7.2548 5.4865 23.1765 7.5876 6.7656 3.3565 5.2459 8.0716 85.6506 8.3053 6.7648 3.0049 12.5937 3.4039 57.6339 57.4718 35.2762 11.4590 21.4347 22.8395 45.6211 19.2591 10.4870 15.0952 14.1836 17.3196 7.2523 1.3702 6.7379 1.7336 0.7762 0.3999 0.3315 -0.04 0.05 -0.09 -0.19 -0.15 -0.01 0.21 0.16 0.07 0.02 -0.03 0.04 0.04 0.01 -0.05 0.02 -0.04 0.00 -0.00 0.01 0.02 -0.02 0.05 -0.01 0.02 -0.02 -0.02 0.00 0.01 -0.03 -0.02 0.03 0.07 -0.00 0.01 -0.07 0.02 -0.02 -0.10 0.02 0.00 -0.08 0.01 -0.00 0.02 -0.00 -0.02 -0.14 0.05 -0.06 -0.10 -0.03 0.02 -0.14 -0.10 -0.08 0.06 0.10 0.07 0.10 -0.12 -0.09 0.17 0.09 0.07 0.20 -0.02 -0.02 0.24 -0.03 0.09 0.02 -0.02 0.08 -0.06 0.01 -0.05 -0.02 0.02 -0.02 -0.03 -0.01 -0.00 0.10 -0.03 0.05 0.10 -0.03 0.06 0.06 0.09 0.03 -0.13 -0.04 -0.03 -0.14 0.01 -0.04 -0.17 0.06 -0.08 -0.08 0.07 -0.07 -0.13 0.05 -0.07 -0.07 -0.05 0.03 -0.17 -0.21 -0.16 0.19 0.16 0.13 0.26 -0.03 -0.03 0.32 0.08 0.09 -0.01 0.09 -0.14 0.07 -0.05 0.18 0.07 -0.00 0.09 -0.12 -0.01 -0.01 0.08 0.00 0.11 -0.10 -0.00 0.01 -0.06 -0.01 -0.01 -0.07 0.04 0.03 0.03 -0.01 0.04 -0.07 -0.04 -0.06 -0.10 -0.01 0.01 -0.03 -0.09 -0.09 -0.00 0.01 0.00 0.13 0.02 0.01 0.07 -0.07 -0.10 0.04 -0.17 -0.20 -0.01 0.02 -0.01 0.04 0.05 -0.08 0.04 -0.01 0.08 0.04 0.06 -0.10 -0.01 -0.01 0.07 -0.01 0.03 -0.03 -0.04 -0.02 -0.04 -0.10 -0.00 -0.03 -0.03 0.07 0.05 0.06 0.08 0.06 0.00 -0.03 -0.03 -0.10 -0.07 -0.07 -0.17 -0.03 -0.12 -0.06 -0.03 -0.04 0.17 0.05 0.03 0.16 -0.12 -0.18 0.07 -0.24 -0.06 -0.11 -0.30 -0.36 -0.03 -0.03 -0.24 0.09 0.05 0.00 0.07 0.09 -0.18 -0.03 -0.04 0.13 -0.03 0.03 -0.05 -0.08 -0.08 0.00 -0.01 0.09 0.23 0.00 0.13 -0.07 -0.02 -0.03 0.01 0.04 0.04 0.02 -0.04 -0.04 -0.04 0.03 -0.05 0.05 0.02 -0.05 0.07 0.01 -0.05 0.03 -0.02 -0.06 -0.01 0.01 -0.05 0.07 0.05 -0.07 -0.06 -0.00 -0.10 -0.15 -0.01 0.10 0.03 -0.04 0.11 0.08 -0.01 -0.11 -0.17 -0.03 -0.11 -0.24 -0.01 -0.10 -0.09 -0.03 0.10 0.14 0.00 0.11 -0.01 -0.00 0.09 0.10 0.02 0.10 -0.04 0.02 0.09 0.00 0.03 -0.04 0.11 0.05 -0.07 0.10 -0.04 -0.08 -0.00 -0.07 -0.07 0.04 0.02 -0.04 0.05 0.07 -0.05 0.08 0.08 -0.06 0.10 0.04 0.14 0.02 -0.04 0.10 0.01 -0.05 -0.13 -0.25 -0.05 -0.15 -0.16 -0.05 -0.18 -0.35 -0.05 -0.02 -0.28 0.07 -0.11 -0.09 -0.04 0.08 0.15 0.03 0.11 -0.11 0.02 0.08 -0.03 0.04 0.10 0.18 -0.02 -0.07 0.08 0.02 -0.07 -0.14 0.01 0.03 -0.09 0.01 -0.06 -0.04 -0.01 0.03 -0.08 0.00 0.02 -0.06 -0.01 0.03 -0.10 0.01 -0.05 -0.04 -0.01 0.03 -0.07 0.00 0.07 -0.01 -0.03 0.05 -0.02 -0.01 0.04 -0.07 -0.03 -0.07 -0.04 0.00 -0.07 -0.02 0.02 0.08 0.05 -0.04 0.00 -0.25 -0.03 0.11 0.19 -0.04 -0.06 0.07 0.03 -0.06 -0.04 0.02 -0.05 0.15 0.04 -0.05 0.05 0.03 -0.05 0.15 0.05 0.03 -0.13 -0.02 0.03 -0.12 0.04 -0.05 0.01 -0.03 -0.08 -0.06 0.01 0.06 0.01 -0.04 0.11 -0.03 -0.01 0.06 0.01 -0.04 -0.06 -0.05 0.00 -0.07 -0.04 0.00 0.08 0.03 -0.06 -0.03 -0.20 -0.10 -0.06 -0.39 -0.09 0.09 -0.31 0.11 0.14 0.30 -0.05 -0.05 0.22 0.05 -0.05 0.05 0.04 -0.04 0.22 0.06 -0.02 -0.16 0.01 0.04 0.01 0.01 0.01 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction methiozolin CONF75 gas 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 32 19 19 16 16 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 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 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 0 1 1 0 0 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 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 639 A 616 A 616 978 639 88 88 2252.4257163761 40 40 40 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 -0.0531688411 0.000000 6.239042 0.000000 4.271294 4.710827 0.000000 4.921617 4.896812 5.726750 0.000000 5.423320 3.672373 3.182207 3.640710 0.000000 3.953780 4.728885 5.551817 1.403754 4.184376 0.000000 4.672997 4.706427 4.607924 1.466188 2.421989 2.331802 0.000000 3.216304 5.009199 3.828829 2.341347 2.892540 2.338551 1.529827 0.000000 5.319805 3.438119 4.193172 2.383616 1.423921 3.070052 1.539606 2.530138 0.000000 2.767856 4.743434 4.533189 2.195262 3.826416 1.289098 2.327155 1.511435 3.103003 0.000000 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2.137022 3.840250 1.081850 3.411364 2.170535 6.658156 5.381736 5.785741 4.148742 7.800437 8.064433 7.718913 5.461906 4.721916 4.598056 3.119719 3.473624 4.667002 5.970028 0.000000 3.346168 5.196606 2.574947 6.554341 5.152481 5.815499 5.893407 4.762441 5.668001 4.710817 7.067945 3.983652 4.318219 4.675772 3.414957 4.067551 5.399744 3.517922 3.839067 2.135993 3.409647 1.081007 2.169239 5.289631 3.939690 6.705376 5.248424 7.920198 7.455507 6.939136 4.788464 5.521558 4.695035 5.385020 5.644397 6.344003 3.753329 4.324967 0.000000 4.148278 4.495176 4.492380 6.664488 6.047708 5.650125 6.491211 5.619184 6.097696 4.921773 7.924404 3.975688 3.493430 5.416128 3.904359 3.194918 4.050253 3.510386 3.369837 3.367564 2.146674 2.144471 1.082242 6.361319 5.130802 7.004824 5.280283 8.589121 8.363627 8.081831 5.898384 5.900000 3.347932 4.101080 3.863599 5.122337 3.931413 2.506372 2.500236 0.000000 C17H17F2NO2S 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 0 320.24920639999976 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0.3066583 0.2493549 0.1994619 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= 616 RedAO= T EigKep= 2.21D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 7.82D-07 NBFU= 613 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= 638 634 634 637 638 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1461.40922975876 -1461.40922976 1 1.456718824223e+03 -7.938243926358e+03 2.767743324842e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414748857 LenY= 1414339897 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. PT710.900S Sat Sep 7 07:51:19 2024 -88.88785 -24.70700 -24.70579 -19.16326 -19.13983 -14.36220 -10.28277 -10.28173 -10.24228 -10.24172 -10.22638 -10.22281 -10.21615 -10.21290 -10.20951 -10.20638 -10.19833 -10.19776 -10.19733 -10.18885 -10.18811 -10.17054 -10.16864 -7.97408 -5.93696 -5.93322 -5.93006 -1.24594 -1.24491 -1.09852 -1.04977 -0.90516 -0.89280 -0.86808 -0.82300 -0.79942 -0.77890 -0.77403 -0.74511 -0.72874 -0.71260 -0.68639 -0.67791 -0.64777 -0.63160 -0.61861 -0.59090 -0.57718 -0.57270 -0.54961 -0.52805 -0.51916 -0.51512 -0.50900 -0.50670 -0.49465 -0.48810 -0.48372 -0.47954 -0.47282 -0.45839 -0.45441 -0.44408 -0.43522 -0.43092 -0.42501 -0.41424 -0.40921 -0.40680 -0.39989 -0.39683 -0.39328 -0.38722 -0.38320 -0.37963 -0.37237 -0.36339 -0.36116 -0.35398 -0.34805 -0.33379 -0.30057 -0.28444 -0.27804 -0.27400 -0.27165 -0.25820 -0.22387 -0.05823 -0.04274 -0.02731 -0.00695 -0.00388 -0.00004 0.00500 0.01240 0.01794 0.02092 0.02358 0.03045 0.03379 0.03615 0.04118 0.04661 0.04735 0.04998 0.05463 0.05698 0.06247 0.06390 0.07184 0.07412 0.07771 0.08027 0.08106 0.08567 0.08907 0.09399 0.09808 0.10107 0.10503 0.10835 0.11231 0.11429 0.11987 0.12144 0.12701 0.12864 0.13085 0.13547 0.13722 0.13931 0.14333 0.14519 0.14674 0.15345 0.15565 0.15684 0.16132 0.16388 0.16872 0.17162 0.17511 0.17768 0.17852 0.18165 0.18313 0.18602 0.18762 0.18935 0.19276 0.19355 0.19635 0.19716 0.19969 0.20342 0.20600 0.20837 0.21154 0.21455 0.21809 0.22238 0.22556 0.22730 0.22823 0.23477 0.23815 0.23919 0.24310 0.24407 0.24746 0.24853 0.25272 0.25624 0.26099 0.26173 0.26634 0.26833 0.27124 0.27143 0.27702 0.27985 0.28550 0.28748 0.28903 0.29170 0.29832 0.29986 0.30310 0.30523 0.31394 0.31727 0.31848 0.32163 0.32913 0.33168 0.33608 0.34298 0.34853 0.35478 0.36127 0.36462 0.36815 0.37002 0.37507 0.37967 0.38271 0.39043 0.39415 0.39508 0.39974 0.40813 0.41650 0.41737 0.42391 0.43039 0.43681 0.44066 0.44525 0.44744 0.45910 0.46724 0.47676 0.48159 0.48596 0.49217 0.51025 0.51420 0.52031 0.52924 0.53015 0.53893 0.54413 0.54876 0.55703 0.56420 0.57127 0.57266 0.58061 0.58453 0.59127 0.59460 0.60263 0.60401 0.61158 0.61448 0.61991 0.62097 0.62432 0.63357 0.64422 0.65203 0.65497 0.66341 0.66465 0.66798 0.67217 0.68040 0.68408 0.68953 0.69420 0.69755 0.69826 0.70166 0.70872 0.71091 0.71798 0.72554 0.72757 0.72917 0.73749 0.74112 0.74269 0.75257 0.75552 0.75764 0.76419 0.76812 0.77381 0.78017 0.78497 0.79450 0.79520 0.80770 0.81413 0.82358 0.82864 0.84032 0.84310 0.85819 0.86222 0.87601 0.87910 0.88419 0.89532 0.89775 0.91012 0.91790 0.92725 0.93348 0.94598 0.95350 0.95741 0.97260 0.97635 0.98285 0.99605 1.00112 1.00424 1.01387 1.02994 1.03311 1.04696 1.05007 1.05507 1.06058 1.07471 1.08177 1.08976 1.10152 1.10615 1.11463 1.13079 1.13895 1.15802 1.16525 1.17965 1.19619 1.20763 1.21664 1.22857 1.23391 1.24786 1.26830 1.27963 1.28541 1.30727 1.31492 1.33172 1.33866 1.35885 1.37244 1.37502 1.39615 1.41451 1.41776 1.42490 1.43817 1.44512 1.46081 1.47268 1.47429 1.48753 1.49053 1.49676 1.50263 1.50413 1.51307 1.51730 1.52172 1.52872 1.53776 1.54591 1.55152 1.55510 1.56097 1.56505 1.57191 1.58122 1.58328 1.59615 1.59679 1.61064 1.61680 1.62667 1.63805 1.64133 1.64646 1.65991 1.66189 1.67127 1.67884 1.69124 1.69825 1.70720 1.71078 1.71760 1.72174 1.73127 1.74244 1.75119 1.75422 1.76466 1.77272 1.78028 1.78681 1.79751 1.80456 1.80586 1.82291 1.83036 1.83817 1.84781 1.85343 1.86218 1.86695 1.87522 1.88748 1.88931 1.89957 1.91027 1.92123 1.92725 1.94206 1.94611 1.96044 1.96153 1.96963 1.98031 1.98779 2.00529 2.01070 2.01555 2.02316 2.03937 2.04273 2.06487 2.07466 2.07671 2.08684 2.10231 2.11395 2.13411 2.14537 2.15989 2.16428 2.17244 2.18797 2.19441 2.19585 2.21199 2.21894 2.23230 2.26269 2.26990 2.29553 2.30146 2.30841 2.31876 2.33935 2.34316 2.36951 2.39028 2.39322 2.41620 2.45617 2.45943 2.47144 2.48243 2.49091 2.49584 2.50900 2.51399 2.52080 2.53325 2.54240 2.55097 2.55763 2.56462 2.58685 2.60118 2.62401 2.63799 2.64529 2.65786 2.66803 2.67655 2.69374 2.70086 2.70828 2.72339 2.73934 2.75294 2.76349 2.77220 2.77556 2.78233 2.79214 2.79699 2.80614 2.81247 2.82045 2.82978 2.83270 2.84483 2.86152 2.86939 2.88797 2.89411 2.92218 2.93457 2.94592 2.95375 2.96738 2.97217 2.98911 2.99578 3.02235 3.03400 3.05002 3.06093 3.07872 3.08660 3.09600 3.11785 3.13101 3.14856 3.16120 3.17248 3.19070 3.20726 3.22023 3.23271 3.23610 3.30087 3.30422 3.30645 3.33603 3.35254 3.38519 3.39689 3.42494 3.47764 3.55106 3.55898 3.58143 3.59005 3.63699 3.65298 3.76674 3.78796 3.78883 3.79021 3.80430 3.80840 3.81568 3.82568 3.83199 3.84376 3.87651 3.89003 3.94285 3.96553 3.97059 3.98322 4.01897 4.02658 4.07226 4.09240 4.10702 4.11534 4.12595 4.12790 4.14945 4.29540 4.31963 4.33239 4.34625 4.39998 4.48261 4.76534 4.81011 4.87645 4.88977 5.14538 5.15886 5.39498 5.45990 5.68668 5.78635 6.36365 6.39032 6.48162 6.49383 6.70974 6.78787 8.04901 17.35049 17.49746 17.55206 23.54978 23.66307 23.77714 23.82524 23.85716 23.86823 23.88522 23.94109 23.94820 23.96723 23.97257 24.00783 24.06253 24.07266 24.09100 24.14455 24.17187 35.58579 49.95608 49.95907 66.82103 66.82656 189.23102 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 S F F O O 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 0.185646 -0.147271 -0.140711 0.297957 -0.057765 -0.509198 -0.379322 -0.742105 -0.204672 0.639592 -0.338243 0.437089 -0.080315 -0.416601 0.792054 -0.112367 -0.513703 -0.493102 -0.646798 -0.327639 -0.056807 -0.215637 0.330245 0.183945 0.201704 0.169380 0.142235 0.166641 0.154705 0.163082 0.178775 0.156524 0.120668 0.165036 0.130396 0.183618 0.166719 0.140376 0.142155 0.133713 -0.00000 2.3376 -2.3754 -1.0209 3.4856 -128.9442 -147.5316 -145.4214 -4.6994 1.6201 -6.9455 11.6882 -6.8992 -4.7890 -4.6994 1.6201 -6.9455 -0.7188 -28.9179 -1.2337 -18.3125 -21.8469 1.2854 16.0677 -6.7014 -21.9368 5.9301 -3769.8700 -2972.9877 -1520.6077 -46.4166 -66.1010 19.4941 -44.3465 -0.8712 -13.2361 -1124.8870 -871.8363 -756.1055 11.2173 43.7137 -15.3146 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction methiozolin CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1461.4092298 RMSD=6.362e-09 Dipole=0.4348134,-1.1875583,-0.5302617 Quadrupole=3.1952915,2.1422371,-5.3375286,-6.8979207,-1.5350901,-5.0982491 PG=C01 [X(C17H17F2N1O2S1)] 0 2.7733957283 0.2069017889 -1.4458720592 0 -2.359875312 -1.4202155174 1.7049463508 0 -1.1427995224 -0.8209831941 -2.8063214155 0 -0.167168581 2.9471930938 1.3942335774 0 -2.5112826645 1.2483368428 -0.8134309293 0 0.8795667403 2.019532286 1.5138848773 0 -0.8362244872 2.7360868609 0.1067922907 0 0.2575233288 2.0820304576 -0.7395513768 0 -1.9710164459 1.7403506268 0.4086925357 0 1.1226110795 1.5048728846 0.3572389565 0 -1.3482587954 4.068191694 -0.4024547329 0 2.1287771902 0.4806643409 0.1612574462 0 2.6762119208 -0.396728577 1.0786544022 0 -2.9586923955 -0.10737736 -0.7652717219 0 -1.8168759429 -1.0812973882 -0.5656868418 0 3.6171211077 -1.2788673495 0.4690034101 0 2.3174116156 -0.4470366301 2.5348374863 0 3.7773419199 -1.0760940463 -0.8730526387 0 -1.5316905293 -1.6789497995 0.6608276455 0 -0.9239470889 -1.3836339695 -1.593472829 0 -0.444827302 -2.5101049299 0.8789958583 0 0.1751372125 -2.2108425631 -1.4399728017 0 0.4130537763 -2.7691171556 -0.1862820417 0 0.8253374125 2.8148788937 -1.3238058122 0 -0.1386685472 1.3333630735 -1.4235575512 0 -2.75019815 2.2354315391 0.9998106351 0 -1.5535943588 0.9308603807 1.0127193808 0 -2.0081746883 4.5270789456 0.3372709022 0 -0.5189311195 4.7497603186 -0.6013951247 0 -1.9152408691 3.9123824753 -1.3233805888 0 -3.4349984438 -0.2853614472 -1.7290489038 0 -3.7034715698 -0.2422149721 0.025329726 0 4.1525033202 -2.0414133159 1.0208451589 0 1.2413633749 -0.3253392674 2.6773966349 0 2.6336595263 -1.3950919201 2.9759955058 0 2.7928686392 0.3680647149 3.08703329 0 4.429320684 -1.5989395827 -1.5563154916 0 -0.2803294376 -2.9246684235 1.8646315481 0 0.8318899665 -2.387564076 -2.2802240135 0 1.2809207139 -3.3984514162 -0.0379799673 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H17F2NO2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 320.24920639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;2;3;6;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7734,.2069,-1.4459;-2.3599,-1.4202,1.7049;-1.1428,-.821,-2.8063;-.1672,2.9472,1.3942;-2.5113,1.2483,-.8134;.8796,2.0195,1.5139;-.8362,2.7361,.1068;.2575,2.082,-.7396;-1.971,1.7404,.4087;1.1226,1.5049,.3572;-1.3483,4.0682,-.4025;2.1288,.4807,.1613;2.6762,-.3967,1.0787;-2.9587,-.1074,-.7653;-1.8169,-1.0813,-.5657;3.6171,-1.2789,.469;2.3174,-.447,2.5348;3.7773,-1.0761,-.8731;-1.5317,-1.6789,.6608;-.9239,-1.3836,-1.5935;-.4448,-2.5101,.879;.1751,-2.2108,-1.44;.4131,-2.7691,-.1863;.8253,2.8149,-1.3238;-.1387,1.3334,-1.4236;-2.7502,2.2354,.9998;-1.5536,.9309,1.0127;-2.0082,4.5271,.3373;-.5189,4.7498,-.6014;-1.9152,3.9124,-1.3234;-3.435,-.2854,-1.729;-3.7035,-.2422,.0253;4.1525,-2.0414,1.0208;1.2414,-.3253,2.6774;2.6337,-1.3951,2.976;2.7929,.3681,3.087;4.4293,-1.5989,-1.5563;-.2803,-2.9247,1.8646;.8319,-2.3876,-2.2802;1.2809,-3.3985,-.038; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 methiozolin CONF75 gas 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 32 19 19 16 16 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 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 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 0 1 1 0 0 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 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 639 A 616 A 616 978 639 88 88 2252.4257163761 40 40 40 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 -0.0531688411 0.000000 6.239042 0.000000 4.271294 4.710827 0.000000 4.921617 4.896812 5.726750 0.000000 5.423320 3.672373 3.182207 3.640710 0.000000 3.953780 4.728885 5.551817 1.403754 4.184376 0.000000 4.672997 4.706427 4.607924 1.466188 2.421989 2.331802 0.000000 3.216304 5.009199 3.828829 2.341347 2.892540 2.338551 1.529827 0.000000 5.319805 3.438119 4.193172 2.383616 1.423921 3.070052 1.539606 2.530138 0.000000 2.767856 4.743434 4.533189 2.195262 3.826416 1.289098 2.327155 1.511435 3.103003 0.000000 5.743371 5.965494 5.452047 2.424809 3.077841 3.582258 1.515261 2.576239 2.542564 3.640458 0.000000 1.753096 5.113152 4.604783 3.588225 4.803071 2.399634 3.725739 2.622484 4.296084 1.449063 5.027714 0.000000 2.597508 5.177059 5.464236 4.400706 5.761625 3.042314 4.805857 3.911544 5.158749 2.559337 6.190764 1.382433 0.000000 5.780902 2.860787 2.823576 4.667598 1.428445 4.944748 3.653855 3.890785 2.401623 4.529505 4.490046 5.204478 5.935986 0.000000 4.848173 2.359129 2.354270 4.774050 2.443517 4.605493 3.998291 3.786820 2.989126 4.022518 5.173344 4.305386 4.833253 1.513968 0.000000 2.566346 6.105082 5.796055 5.747737 6.751943 4.411963 6.006941 4.903380 6.351897 3.739556 7.348842 2.325043 1.426588 6.792433 5.535155 0.000000 4.059754 4.849001 6.375020 4.358315 6.115675 3.032112 5.096381 4.621790 5.262677 3.159024 6.515529 2.555405 1.500579 6.232444 5.206522 2.578538 0.000000 1.726878 6.665578 5.292485 6.073433 6.704725 4.865950 6.064471 4.730824 6.528312 3.901616 7.277151 2.492200 2.341620 6.806187 5.602658 1.366712 3.760429 0.000000 5.150572 1.357578 3.592835 4.878627 3.420825 4.496736 4.503685 4.394010 3.456616 4.156225 5.847551 4.279314 4.418723 2.557329 1.393864 5.167894 4.454785 5.558961 0.000000 4.027646 3.597610 1.354797 5.315559 3.171020 4.948725 4.457656 3.759772 3.855425 4.041924 5.596514 3.984195 4.590794 2.540657 1.394659 4.988595 5.331657 4.766099 2.353388 0.000000 4.810831 2.353181 4.113619 5.488594 4.610903 4.761798 5.317144 4.919421 4.540574 4.341560 6.762565 4.010398 3.774534 3.846587 2.451758 4.264207 3.824660 4.790905 1.385528 2.758912 0.000000 3.549151 4.116053 2.352780 5.895357 4.424402 5.207453 5.280857 4.350418 4.861632 4.234881 6.543963 3.691186 3.986210 3.834146 2.451197 4.044752 4.847625 3.819022 2.758538 1.384132 2.418994 0.000000 4.001808 3.617377 3.616699 5.959101 5.008492 5.102878 5.652775 4.885072 5.135473 4.366449 7.063834 3.691283 3.514282 4.334600 2.822281 3.593924 4.052546 3.828370 2.384972 2.384810 1.392072 1.392844 0.000000 3.257511 6.103683 4.392142 2.896604 3.721232 2.947542 2.193993 1.095825 3.460601 2.151836 2.672864 3.058255 4.417236 4.813567 4.768252 5.269438 5.268349 4.904812 5.448747 4.556339 5.900941 5.068938 5.713576 0.000000 3.122424 4.722657 2.749822 3.247338 2.451282 3.183740 2.190020 1.088731 2.623028 2.188945 3.159913 2.894831 4.144615 3.234441 3.063153 4.950908 4.987088 4.630732 3.919082 2.833303 4.490850 3.558109 4.320369 1.770352 0.000000 6.372314 3.743437 5.139265 2.708176 2.078288 3.672340 2.170583 3.477830 1.096198 3.993152 2.700147 5.252312 6.031617 2.940704 3.784516 7.292106 5.935706 7.555303 4.113642 4.812270 5.277258 5.854868 6.038086 4.303418 3.675123 0.000000 5.029079 2.580082 4.221704 2.476555 2.086332 2.712314 2.143401 2.770522 1.092870 2.814466 3.447858 3.806248 4.433746 2.492687 2.570887 5.649321 4.381795 6.000240 2.633518 3.541974 3.617663 4.344480 4.358342 3.829908 2.845957 1.770292 0.000000 6.686325 6.112654 6.263610 2.646226 3.511037 4.001407 2.152729 3.503027 2.787891 4.351545 1.092365 5.789544 6.836447 4.857702 5.683820 8.085191 6.948512 8.144485 6.232698 6.311881 7.229072 7.302399 7.705254 3.703997 4.098218 2.498240 3.687230 0.000000 5.673634 6.839363 6.023628 2.712106 4.034153 3.726171 2.158028 2.781861 3.490756 3.760709 1.091741 5.081061 6.286323 5.437929 5.973874 7.388980 6.699813 7.243779 6.629269 6.226298 7.409635 7.045207 7.587782 2.464285 3.534448 3.723474 4.273159 1.774409 0.000000 5.977366 6.148582 5.020013 3.372354 2.777130 4.409525 2.143208 2.900336 2.778653 4.224823 1.092634 5.507715 6.739410 4.190316 5.051793 7.795431 7.197620 7.582427 5.945350 5.394757 6.947008 6.471256 7.166337 2.952166 3.133303 2.984382 3.804947 1.773204 1.781052 0.000000 6.234314 3.773077 2.588742 5.557249 2.010930 5.868955 4.387834 4.496484 3.288874 5.322531 5.006771 5.925846 6.726254 1.089684 2.145984 7.453246 7.162199 7.305877 3.358002 2.744078 4.548901 4.101722 4.832875 5.284522 3.685022 3.777568 3.540645 5.428175 5.926846 4.482776 0.000000 6.657023 2.452356 3.861381 4.954963 2.084845 5.323113 4.134976 4.655818 2.660627 5.143302 4.930480 5.878448 6.467900 1.094499 2.147697 7.406927 6.526149 7.580568 2.680429 3.413080 4.060891 4.589794 4.834852 5.628152 4.158069 2.827910 2.640647 5.071243 5.954318 4.719901 1.775326 0.000000 3.611309 6.577610 6.646569 6.609476 7.654611 5.238939 6.967597 5.939079 7.223155 4.711344 8.343347 3.345928 2.210829 7.582863 6.250792 1.082885 2.863873 2.158573 5.707105 5.747841 4.623337 4.680147 3.996272 6.336481 5.981503 8.120291 6.433819 9.031407 8.400833 8.818197 8.259287 8.120622 0.000000 4.430773 3.887587 6.000088 3.786811 5.361407 2.642552 4.505187 4.294054 4.442238 2.957518 5.957746 2.787131 2.149387 5.435066 4.521271 3.380894 1.092251 4.427246 3.686277 4.903966 3.294038 4.652386 3.854712 5.103300 4.633962 5.030348 3.487259 6.291395 6.293310 6.627870 6.425474 5.611752 3.763484 0.000000 4.705191 5.152823 6.930111 5.403892 6.915049 4.107830 6.110570 5.616199 6.133929 4.189385 7.557583 3.419959 2.144398 6.850525 5.696424 2.695499 1.092448 4.028019 4.773963 5.791091 3.888154 5.119625 4.101102 6.283484 5.872507 6.787631 5.176640 7.973807 7.777902 8.206486 7.758708 7.084828 2.558756 1.781017 0.000000 4.535811 5.626622 7.185746 4.275429 6.642479 2.977056 5.259247 4.899837 5.634827 3.396155 6.558689 3.002309 2.152232 6.938786 6.057455 3.200915 1.093330 4.328633 5.364565 6.228186 4.862300 5.830700 5.120549 5.414202 5.465450 6.210406 4.848841 6.921605 6.616024 7.360722 7.899870 7.207559 3.453017 1.748079 1.773809 0.000000 2.452621 7.533987 5.763354 7.106390 7.538623 5.926232 7.020281 5.623214 7.481740 4.922364 8.174851 3.545040 3.385523 7.578472 6.345413 2.205455 4.746006 1.079487 6.360486 5.357725 5.524335 4.299539 4.401898 5.703030 5.429784 8.531218 6.985349 9.085985 8.105742 8.407282 7.975139 8.395511 2.629481 5.450637 4.879323 5.301676 0.000000 5.485563 2.571651 5.194916 5.891760 5.437200 5.090531 5.953417 5.669046 5.171130 4.884804 7.428341 4.505726 3.968548 4.693309 3.415471 4.454948 3.651862 5.232288 2.137022 3.840250 1.081850 3.411364 2.170535 6.658156 5.381736 5.785741 4.148742 7.800437 8.064433 7.718913 5.461906 4.721916 4.598056 3.119719 3.473624 4.667002 5.970028 0.000000 3.346168 5.196606 2.574947 6.554341 5.152481 5.815499 5.893407 4.762441 5.668001 4.710817 7.067945 3.983652 4.318219 4.675772 3.414957 4.067551 5.399744 3.517922 3.839067 2.135993 3.409647 1.081007 2.169239 5.289631 3.939690 6.705376 5.248424 7.920198 7.455507 6.939136 4.788464 5.521558 4.695035 5.385020 5.644397 6.344003 3.753329 4.324967 0.000000 4.148278 4.495176 4.492380 6.664488 6.047708 5.650125 6.491211 5.619184 6.097696 4.921773 7.924404 3.975688 3.493430 5.416128 3.904359 3.194918 4.050253 3.510386 3.369837 3.367564 2.146674 2.144471 1.082242 6.361319 5.130802 7.004824 5.280283 8.589121 8.363627 8.081831 5.898384 5.900000 3.347932 4.101080 3.863599 5.122337 3.931413 2.506372 2.500236 0.000000 C17H17F2NO2S 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 0 320.24920639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;2;3;6;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2403,1.0108,-1.6407;-1.452,-2.1835,2.2437;-.7915,-1.8973,-2.4118;-1.547,2.5736,1.0863;-2.9019,-.3583,-.594;-.1862,2.2567,1.2215;-2.081,1.8613,-.0787;-.8353,1.6361,-.9377;-2.6143,.5299,.4811;.2321,1.7144,.1294;-3.1681,2.7057,-.7121;1.5921,1.2395,-.0279;2.5122,.8801,.9393;-2.6674,-1.738,-.3074;-1.1984,-2.0383,-.0972;3.7357,.4277,.3619;2.2627,.9283,2.4182;3.7421,.443,-1.0048;-.6309,-2.2177,1.1632;-.2993,-2.0784,-1.1626;.7237,-2.4148,1.3775;1.0623,-2.2779,-1.0138;1.5706,-2.4394,.2729;-.6907,2.4318,-1.6772;-.8597,.6826,-1.4627;-3.5156,.7137,1.0773;-1.8505,.1163,1.1444;-3.9425,2.9378,.0226;-2.7564,3.6421,-1.0934;-3.6261,2.152,-1.5353;-3.0361,-2.2775,-1.1794;-3.2398,-2.0546,.5701;4.5805,.0995,.9544;1.258,.5729,2.6576;2.9962,.3193,2.9517;2.3224,1.9527,2.7955;4.5409,.1613,-1.674;1.0921,-2.5307,2.388;1.6998,-2.2822,-1.8868;2.6355,-2.5713,.4137; 0.3066583 0.2493549 0.1994619 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= 616 RedAO= T EigKep= 2.21D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 7.82D-07 NBFU= 613 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= 638 634 634 637 638 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1461.40922975877 -1461.40922976 1 1.456718824223e+03 -7.938243926358e+03 2.767743324842e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414748857 LenY= 1414339897 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 4.1895 295.94 0.1701 0.000 88 89 0.63617 88 90 0.28881 -1461.25526714 2 Singlet-A 4.3141 287.39 0.0684 0.000 88 89 -0.28057 88 90 0.64433 3 Singlet-A 4.7105 263.21 0.0024 0.000 88 91 0.70372 4 Singlet-A 4.8535 255.45 0.0321 0.000 87 89 0.67804 88 95 -0.11919 5 Singlet-A 5.1107 242.60 0.0026 0.000 83 91 0.10183 84 91 -0.11589 85 91 0.15575 86 89 0.45637 86 90 0.16158 87 90 -0.42221 88 95 -0.10693 6 Singlet-A 5.1352 241.44 0.0047 0.000 86 89 -0.14905 88 92 -0.39236 88 93 0.51612 88 97 0.11235 7 Singlet-A 5.1656 240.02 0.0215 0.000 85 91 -0.12460 86 89 0.45834 86 90 -0.11628 87 90 0.42234 88 93 0.17245 8 Singlet-A 5.2121 237.88 0.0074 0.000 82 89 -0.16485 83 89 -0.18135 85 89 0.63793 9 Singlet-A 5.2892 234.41 0.0124 0.000 83 89 -0.23179 84 89 -0.34182 85 89 -0.17096 88 92 0.41336 88 93 0.25022 88 95 -0.11978 10 Singlet-A 5.3386 232.24 0.0039 0.000 83 89 0.10690 84 89 0.39222 86 90 0.13041 88 92 0.37740 88 93 0.27721 88 95 0.25056 PT41627S Sat Sep 7 09:18:26 2024 -88.88785 -24.70700 -24.70579 -19.16326 -19.13983 -14.36220 -10.28277 -10.28173 -10.24228 -10.24172 -10.22638 -10.22281 -10.21615 -10.21290 -10.20951 -10.20638 -10.19833 -10.19776 -10.19733 -10.18885 -10.18811 -10.17054 -10.16864 -7.97408 -5.93696 -5.93322 -5.93006 -1.24594 -1.24491 -1.09852 -1.04977 -0.90516 -0.89280 -0.86808 -0.82300 -0.79942 -0.77890 -0.77403 -0.74511 -0.72874 -0.71260 -0.68639 -0.67791 -0.64777 -0.63160 -0.61861 -0.59090 -0.57718 -0.57270 -0.54961 -0.52805 -0.51916 -0.51512 -0.50900 -0.50670 -0.49465 -0.48810 -0.48372 -0.47954 -0.47282 -0.45839 -0.45441 -0.44408 -0.43522 -0.43092 -0.42501 -0.41424 -0.40921 -0.40680 -0.39989 -0.39683 -0.39328 -0.38722 -0.38320 -0.37963 -0.37237 -0.36339 -0.36116 -0.35398 -0.34805 -0.33379 -0.30057 -0.28444 -0.27804 -0.27400 -0.27165 -0.25820 -0.22387 -0.05823 -0.04274 -0.02731 -0.00695 -0.00388 -0.00004 0.00500 0.01240 0.01794 0.02092 0.02358 0.03045 0.03379 0.03615 0.04118 0.04661 0.04735 0.04998 0.05463 0.05698 0.06247 0.06390 0.07184 0.07412 0.07771 0.08027 0.08106 0.08567 0.08907 0.09399 0.09808 0.10107 0.10503 0.10835 0.11231 0.11429 0.11987 0.12144 0.12701 0.12864 0.13085 0.13547 0.13722 0.13931 0.14333 0.14519 0.14674 0.15345 0.15565 0.15684 0.16132 0.16388 0.16872 0.17162 0.17511 0.17768 0.17852 0.18165 0.18313 0.18602 0.18762 0.18935 0.19276 0.19355 0.19635 0.19716 0.19969 0.20342 0.20600 0.20837 0.21154 0.21455 0.21809 0.22238 0.22556 0.22730 0.22823 0.23477 0.23815 0.23919 0.24310 0.24407 0.24746 0.24853 0.25272 0.25624 0.26099 0.26173 0.26634 0.26833 0.27124 0.27143 0.27702 0.27985 0.28550 0.28748 0.28903 0.29170 0.29832 0.29986 0.30310 0.30523 0.31394 0.31727 0.31848 0.32163 0.32913 0.33168 0.33608 0.34298 0.34853 0.35478 0.36127 0.36462 0.36815 0.37002 0.37507 0.37967 0.38271 0.39043 0.39415 0.39508 0.39974 0.40813 0.41650 0.41737 0.42391 0.43039 0.43681 0.44066 0.44525 0.44744 0.45910 0.46724 0.47676 0.48159 0.48596 0.49217 0.51025 0.51420 0.52031 0.52924 0.53015 0.53893 0.54413 0.54876 0.55703 0.56420 0.57127 0.57266 0.58061 0.58453 0.59127 0.59460 0.60263 0.60401 0.61158 0.61448 0.61991 0.62097 0.62432 0.63357 0.64422 0.65203 0.65497 0.66341 0.66465 0.66798 0.67217 0.68040 0.68408 0.68953 0.69420 0.69755 0.69826 0.70166 0.70872 0.71091 0.71798 0.72554 0.72757 0.72917 0.73749 0.74112 0.74269 0.75257 0.75552 0.75764 0.76419 0.76812 0.77381 0.78017 0.78497 0.79450 0.79520 0.80770 0.81413 0.82358 0.82864 0.84032 0.84310 0.85819 0.86222 0.87601 0.87910 0.88419 0.89532 0.89775 0.91012 0.91790 0.92725 0.93348 0.94598 0.95350 0.95741 0.97260 0.97635 0.98285 0.99605 1.00112 1.00424 1.01387 1.02994 1.03311 1.04696 1.05007 1.05507 1.06058 1.07471 1.08177 1.08976 1.10152 1.10615 1.11463 1.13079 1.13895 1.15802 1.16525 1.17965 1.19619 1.20763 1.21664 1.22857 1.23391 1.24786 1.26830 1.27963 1.28541 1.30727 1.31492 1.33172 1.33866 1.35885 1.37244 1.37502 1.39615 1.41451 1.41776 1.42490 1.43817 1.44512 1.46081 1.47268 1.47429 1.48753 1.49053 1.49676 1.50263 1.50413 1.51307 1.51730 1.52172 1.52872 1.53776 1.54591 1.55152 1.55510 1.56097 1.56505 1.57191 1.58122 1.58328 1.59615 1.59679 1.61064 1.61680 1.62667 1.63805 1.64133 1.64646 1.65991 1.66189 1.67127 1.67884 1.69124 1.69825 1.70720 1.71078 1.71760 1.72174 1.73127 1.74244 1.75119 1.75422 1.76466 1.77272 1.78028 1.78681 1.79751 1.80456 1.80586 1.82291 1.83036 1.83817 1.84781 1.85343 1.86218 1.86695 1.87522 1.88748 1.88931 1.89957 1.91027 1.92123 1.92725 1.94206 1.94611 1.96044 1.96153 1.96963 1.98031 1.98779 2.00529 2.01070 2.01555 2.02316 2.03937 2.04273 2.06487 2.07466 2.07671 2.08684 2.10231 2.11395 2.13411 2.14537 2.15989 2.16428 2.17244 2.18797 2.19441 2.19585 2.21199 2.21894 2.23230 2.26269 2.26990 2.29553 2.30146 2.30841 2.31876 2.33935 2.34316 2.36951 2.39028 2.39322 2.41620 2.45617 2.45943 2.47144 2.48243 2.49091 2.49584 2.50900 2.51399 2.52080 2.53325 2.54240 2.55097 2.55763 2.56462 2.58685 2.60118 2.62401 2.63799 2.64529 2.65786 2.66803 2.67655 2.69374 2.70086 2.70828 2.72339 2.73934 2.75294 2.76349 2.77220 2.77556 2.78233 2.79214 2.79699 2.80614 2.81247 2.82045 2.82978 2.83270 2.84483 2.86152 2.86939 2.88797 2.89411 2.92218 2.93457 2.94592 2.95375 2.96738 2.97217 2.98911 2.99578 3.02235 3.03400 3.05002 3.06093 3.07872 3.08660 3.09600 3.11785 3.13101 3.14856 3.16120 3.17248 3.19070 3.20726 3.22023 3.23271 3.23610 3.30087 3.30422 3.30645 3.33603 3.35254 3.38519 3.39689 3.42494 3.47764 3.55106 3.55898 3.58143 3.59005 3.63699 3.65298 3.76674 3.78796 3.78883 3.79021 3.80430 3.80840 3.81568 3.82568 3.83199 3.84376 3.87651 3.89003 3.94285 3.96553 3.97059 3.98322 4.01897 4.02658 4.07226 4.09240 4.10702 4.11534 4.12595 4.12790 4.14945 4.29540 4.31963 4.33239 4.34625 4.39998 4.48261 4.76534 4.81011 4.87645 4.88977 5.14538 5.15886 5.39498 5.45990 5.68668 5.78635 6.36365 6.39032 6.48162 6.49383 6.70974 6.78787 8.04901 17.35049 17.49746 17.55206 23.54978 23.66307 23.77714 23.82524 23.85716 23.86823 23.88522 23.94109 23.94820 23.96723 23.97257 24.00783 24.06253 24.07266 24.09100 24.14455 24.17187 35.58579 49.95608 49.95907 66.82103 66.82656 189.23102 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 S F F O O 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 0.185646 -0.147271 -0.140711 0.297957 -0.057765 -0.509198 -0.379322 -0.742105 -0.204672 0.639592 -0.338243 0.437089 -0.080315 -0.416601 0.792054 -0.112367 -0.513703 -0.493102 -0.646798 -0.327639 -0.056807 -0.215637 0.330245 0.183945 0.201704 0.169380 0.142235 0.166641 0.154705 0.163082 0.178775 0.156524 0.120668 0.165036 0.130396 0.183618 0.166719 0.140376 0.142155 0.133713 -0.00000 2.3376 -2.3754 -1.0209 3.4856 -128.9442 -147.5316 -145.4214 -4.6994 1.6201 -6.9455 11.6882 -6.8992 -4.7890 -4.6994 1.6201 -6.9455 -0.7188 -28.9179 -1.2337 -18.3125 -21.8469 1.2854 16.0677 -6.7014 -21.9368 5.9301 -3769.8700 -2972.9877 -1520.6077 -46.4166 -66.1010 19.4941 -44.3465 -0.8712 -13.2361 -1124.8870 -871.8363 -756.1055 11.2173 43.7137 -15.3146 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum methiozolin CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1461.4092298 RMSD=6.319e-09 PG=C01 [X(C17H17F2N1O2S1)] 0 2.7733957283 0.2069017889 -1.4458720592 0 -2.359875312 -1.4202155174 1.7049463508 0 -1.1427995224 -0.8209831941 -2.8063214155 0 -0.167168581 2.9471930938 1.3942335774 0 -2.5112826645 1.2483368428 -0.8134309293 0 0.8795667403 2.019532286 1.5138848773 0 -0.8362244872 2.7360868609 0.1067922907 0 0.2575233288 2.0820304576 -0.7395513768 0 -1.9710164459 1.7403506268 0.4086925357 0 1.1226110795 1.5048728846 0.3572389565 0 -1.3482587954 4.068191694 -0.4024547329 0 2.1287771902 0.4806643409 0.1612574462 0 2.6762119208 -0.396728577 1.0786544022 0 -2.9586923955 -0.10737736 -0.7652717219 0 -1.8168759429 -1.0812973882 -0.5656868418 0 3.6171211077 -1.2788673495 0.4690034101 0 2.3174116156 -0.4470366301 2.5348374863 0 3.7773419199 -1.0760940463 -0.8730526387 0 -1.5316905293 -1.6789497995 0.6608276455 0 -0.9239470889 -1.3836339695 -1.593472829 0 -0.444827302 -2.5101049299 0.8789958583 0 0.1751372125 -2.2108425631 -1.4399728017 0 0.4130537763 -2.7691171556 -0.1862820417 0 0.8253374125 2.8148788937 -1.3238058122 0 -0.1386685472 1.3333630735 -1.4235575512 0 -2.75019815 2.2354315391 0.9998106351 0 -1.5535943588 0.9308603807 1.0127193808 0 -2.0081746883 4.5270789456 0.3372709022 0 -0.5189311195 4.7497603186 -0.6013951247 0 -1.9152408691 3.9123824753 -1.3233805888 0 -3.4349984438 -0.2853614472 -1.7290489038 0 -3.7034715698 -0.2422149721 0.025329726 0 4.1525033202 -2.0414133159 1.0208451589 0 1.2413633749 -0.3253392674 2.6773966349 0 2.6336595263 -1.3950919201 2.9759955058 0 2.7928686392 0.3680647149 3.08703329 0 4.429320684 -1.5989395827 -1.5563154916 0 -0.2803294376 -2.9246684235 1.8646315481 0 0.8318899665 -2.387564076 -2.2802240135 0 1.2809207139 -3.3984514162 -0.0379799673 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H17F2NO2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 320.24920639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;2;3;6;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7734,.2069,-1.4459;-2.3599,-1.4202,1.7049;-1.1428,-.821,-2.8063;-.1672,2.9472,1.3942;-2.5113,1.2483,-.8134;.8796,2.0195,1.5139;-.8362,2.7361,.1068;.2575,2.082,-.7396;-1.971,1.7404,.4087;1.1226,1.5049,.3572;-1.3483,4.0682,-.4025;2.1288,.4807,.1613;2.6762,-.3967,1.0787;-2.9587,-.1074,-.7653;-1.8169,-1.0813,-.5657;3.6171,-1.2789,.469;2.3174,-.447,2.5348;3.7773,-1.0761,-.8731;-1.5317,-1.6789,.6608;-.9239,-1.3836,-1.5935;-.4448,-2.5101,.879;.1751,-2.2108,-1.44;.4131,-2.7691,-.1863;.8253,2.8149,-1.3238;-.1387,1.3334,-1.4236;-2.7502,2.2354,.9998;-1.5536,.9309,1.0127;-2.0082,4.5271,.3373;-.5189,4.7498,-.6014;-1.9152,3.9124,-1.3234;-3.435,-.2854,-1.729;-3.7035,-.2422,.0253;4.1525,-2.0414,1.0208;1.2414,-.3253,2.6774;2.6337,-1.3951,2.976;2.7929,.3681,3.087;4.4293,-1.5989,-1.5563;-.2803,-2.9247,1.8646;.8319,-2.3876,-2.2802;1.2809,-3.3985,-.038; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point methiozolin CONF75 gas 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 32 19 19 16 16 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 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 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 0 1 1 0 0 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 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1196 A 1058 A 1058 1535 1196 88 88 2252.4257163761 40 40 40 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 -0.0531688411 0.000000 6.239042 0.000000 4.271294 4.710827 0.000000 4.921617 4.896812 5.726750 0.000000 5.423320 3.672373 3.182207 3.640710 0.000000 3.953780 4.728885 5.551817 1.403754 4.184376 0.000000 4.672997 4.706427 4.607924 1.466188 2.421989 2.331802 0.000000 3.216304 5.009199 3.828829 2.341347 2.892540 2.338551 1.529827 0.000000 5.319805 3.438119 4.193172 2.383616 1.423921 3.070052 1.539606 2.530138 0.000000 2.767856 4.743434 4.533189 2.195262 3.826416 1.289098 2.327155 1.511435 3.103003 0.000000 5.743371 5.965494 5.452047 2.424809 3.077841 3.582258 1.515261 2.576239 2.542564 3.640458 0.000000 1.753096 5.113152 4.604783 3.588225 4.803071 2.399634 3.725739 2.622484 4.296084 1.449063 5.027714 0.000000 2.597508 5.177059 5.464236 4.400706 5.761625 3.042314 4.805857 3.911544 5.158749 2.559337 6.190764 1.382433 0.000000 5.780902 2.860787 2.823576 4.667598 1.428445 4.944748 3.653855 3.890785 2.401623 4.529505 4.490046 5.204478 5.935986 0.000000 4.848173 2.359129 2.354270 4.774050 2.443517 4.605493 3.998291 3.786820 2.989126 4.022518 5.173344 4.305386 4.833253 1.513968 0.000000 2.566346 6.105082 5.796055 5.747737 6.751943 4.411963 6.006941 4.903380 6.351897 3.739556 7.348842 2.325043 1.426588 6.792433 5.535155 0.000000 4.059754 4.849001 6.375020 4.358315 6.115675 3.032112 5.096381 4.621790 5.262677 3.159024 6.515529 2.555405 1.500579 6.232444 5.206522 2.578538 0.000000 1.726878 6.665578 5.292485 6.073433 6.704725 4.865950 6.064471 4.730824 6.528312 3.901616 7.277151 2.492200 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0 0 0 0 320.24920639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;2;3;6;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2403,1.0108,-1.6407;-1.452,-2.1835,2.2437;-.7915,-1.8973,-2.4118;-1.547,2.5736,1.0863;-2.9019,-.3583,-.594;-.1862,2.2567,1.2215;-2.081,1.8613,-.0787;-.8353,1.6361,-.9377;-2.6143,.5299,.4811;.2321,1.7144,.1294;-3.1681,2.7057,-.7121;1.5921,1.2395,-.0279;2.5122,.8801,.9393;-2.6674,-1.738,-.3074;-1.1984,-2.0383,-.0972;3.7357,.4277,.3619;2.2627,.9283,2.4182;3.7421,.443,-1.0048;-.6309,-2.2177,1.1632;-.2993,-2.0784,-1.1626;.7237,-2.4148,1.3775;1.0623,-2.2779,-1.0138;1.5706,-2.4394,.2729;-.6907,2.4318,-1.6772;-.8597,.6826,-1.4627;-3.5156,.7137,1.0773;-1.8505,.1163,1.1444;-3.9425,2.9378,.0226;-2.7564,3.6421,-1.0934;-3.6261,2.152,-1.5353;-3.0361,-2.2775,-1.1794;-3.2398,-2.0546,.5701;4.5805,.0995,.9544;1.258,.5729,2.6576;2.9962,.3193,2.9517;2.3224,1.9527,2.7955;4.5409,.1613,-1.674;1.0921,-2.5307,2.388;1.6998,-2.2822,-1.8868;2.6355,-2.5713,.4137; 0.3066583 0.2493549 0.1994619 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= 1058 RedAO= T EigKep= 1.26D-06 NBF= 1058 NBsUse= 1054 1.00D-06 EigRej= 8.70D-07 NBFU= 1054 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= 1183 1179 1179 1179 1183 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1461.41370651495 -1461.48964773647 -0.075941221512 -1461.48950371960 0.000144016863 -1461.49015665305 -0.000652933446 -1461.49024541401 -0.000088760959 -1461.49025728214 -0.000011868137 -1461.49025874061 -0.000001458469 -1461.49025886654 -0.000000125928 -1461.49025888407 -0.000000017525 -1461.49025888524 -0.000000001169 -1461.49025888540 -0.000000000164 -1461.49025888557 -0.000000000170 -1461.49025889 12 1.456328308451e+03 -7.938396296598e+03 2.768205181726e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412696341 LenY= 1411264729 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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0.99610 1.00488 1.01545 1.01960 1.02244 1.02712 1.03769 1.04786 1.05143 1.05318 1.05941 1.06936 1.07457 1.08392 1.08732 1.09082 1.10155 1.10213 1.10446 1.11477 1.12315 1.12791 1.13504 1.13615 1.13864 1.14608 1.14889 1.15301 1.15485 1.15986 1.16384 1.17378 1.18043 1.18077 1.18727 1.19005 1.19702 1.19952 1.20479 1.20905 1.21502 1.21805 1.22494 1.22717 1.23019 1.23645 1.24300 1.24657 1.24990 1.25508 1.25823 1.26203 1.26535 1.27168 1.27651 1.28088 1.28675 1.29414 1.29514 1.30024 1.30282 1.30957 1.31659 1.31778 1.32354 1.32740 1.33661 1.34089 1.34813 1.35006 1.35303 1.35553 1.36015 1.36815 1.37233 1.37634 1.37727 1.38221 1.39206 1.39462 1.40092 1.40940 1.41543 1.42396 1.42656 1.42729 1.43426 1.43491 1.43956 1.44452 1.44931 1.45666 1.45995 1.46265 1.46693 1.47036 1.47523 1.48291 1.48842 1.49106 1.50019 1.50488 1.51001 1.51777 1.51871 1.52627 1.53130 1.53300 1.54469 1.54932 1.55210 1.56007 1.56352 1.56921 1.57307 1.57800 1.58254 1.58502 1.59211 1.60375 1.60802 1.60877 1.61600 1.61901 1.62743 1.63703 1.64154 1.65311 1.65942 1.66118 1.67073 1.67751 1.68633 1.69114 1.69950 1.70322 1.71318 1.71962 1.73205 1.73532 1.74366 1.75460 1.75494 1.75998 1.76355 1.76604 1.79114 1.79789 1.80807 1.81796 1.83118 1.83334 1.83860 1.85075 1.85691 1.85882 1.87799 1.88071 1.88779 1.89714 1.89887 1.91451 1.92274 1.92781 1.93248 1.94278 1.94346 1.95447 1.95821 1.96555 1.97676 1.98358 1.99534 1.99967 2.00805 2.01573 2.02094 2.03199 2.03737 2.04356 2.05680 2.06342 2.07812 2.07998 2.08711 2.09116 2.09713 2.10487 2.10965 2.11708 2.12902 2.13863 2.14708 2.15339 2.15989 2.16549 2.18002 2.18209 2.19226 2.20652 2.21365 2.21973 2.23100 2.23800 2.26345 2.26558 2.27492 2.27832 2.28849 2.30769 2.31177 2.31657 2.32308 2.34174 2.35086 2.36231 2.38134 2.39528 2.40608 2.41241 2.41550 2.41690 2.44055 2.45241 2.46309 2.46838 2.48234 2.48877 2.49959 2.51827 2.53648 2.55453 2.57147 2.57810 2.59075 2.59986 2.61735 2.61843 2.63231 2.66267 2.66720 2.69180 2.69934 2.71527 2.72423 2.74169 2.75555 2.76370 2.77636 2.78674 2.79787 2.80527 2.81727 2.82458 2.82836 2.84896 2.85134 2.86993 2.87177 2.87737 2.87895 2.88542 2.89004 2.90254 2.91189 2.91715 2.91809 2.93264 2.93543 2.94472 2.95538 2.96648 2.97418 2.97842 2.98214 2.98989 3.00359 3.00960 3.01621 3.01636 3.03037 3.03124 3.04255 3.04336 3.07243 3.07702 3.08421 3.09395 3.09705 3.10572 3.11685 3.12551 3.13886 3.14597 3.14771 3.15934 3.16533 3.17036 3.18486 3.18961 3.19701 3.20376 3.20578 3.21077 3.22472 3.23126 3.23510 3.24760 3.25404 3.25817 3.26346 3.26907 3.27605 3.28044 3.28286 3.29520 3.29727 3.30105 3.30653 3.31642 3.32456 3.32874 3.33581 3.33643 3.34714 3.35147 3.35482 3.36139 3.37686 3.39035 3.39283 3.39860 3.40734 3.41278 3.42247 3.43004 3.43404 3.44063 3.45404 3.45903 3.46727 3.47704 3.47779 3.48951 3.50457 3.50964 3.52177 3.52683 3.52999 3.53723 3.54830 3.55340 3.56350 3.56763 3.57515 3.58455 3.59547 3.61048 3.61494 3.62981 3.63554 3.64849 3.65804 3.66949 3.67632 3.69843 3.72098 3.72926 3.73120 3.73683 3.74583 3.75474 3.76999 3.77822 3.78887 3.79391 3.81143 3.82808 3.84151 3.85430 3.87120 3.87796 3.89013 3.90482 3.90647 3.91563 3.92101 3.93405 3.95263 3.96062 3.97727 3.99521 4.00058 4.01833 4.04621 4.04752 4.06594 4.08340 4.09981 4.11946 4.12211 4.13779 4.17740 4.18748 4.19314 4.21641 4.22073 4.22306 4.24061 4.25238 4.25821 4.26333 4.27289 4.27949 4.28459 4.29300 4.30628 4.31671 4.32677 4.33444 4.33892 4.34789 4.35172 4.35924 4.36219 4.37193 4.37379 4.38560 4.39890 4.40870 4.41724 4.42406 4.43025 4.43974 4.44257 4.45318 4.45682 4.46409 4.46719 4.47967 4.48107 4.49244 4.49908 4.50551 4.51097 4.53441 4.53576 4.54529 4.56984 4.58511 4.59644 4.61041 4.61961 4.62490 4.63195 4.63930 4.64695 4.65188 4.67837 4.68725 4.70465 4.70886 4.71910 4.73753 4.73780 4.74768 4.75312 4.77084 4.78507 4.79113 4.79969 4.80410 4.81388 4.83080 4.83759 4.84318 4.85620 4.85903 4.86639 4.87907 4.88591 4.89485 4.94908 4.97278 4.99183 5.00573 5.01598 5.04806 5.07181 5.10423 5.11118 5.18206 5.19907 5.23879 5.26175 5.27893 5.31171 5.32220 5.37827 5.38910 5.39668 5.41302 5.44566 5.48716 5.51412 5.51947 5.53896 5.59622 5.60189 5.61677 5.65632 5.66848 5.69368 5.72278 5.74843 5.76356 5.77281 5.77864 5.81897 5.82335 5.83995 5.84171 5.85554 5.87286 5.88542 5.90338 5.92249 5.92971 5.94348 5.95278 6.03443 6.06613 6.12015 6.12941 6.16550 6.23799 6.31911 6.39593 6.48181 6.49387 6.52197 6.58444 6.62368 6.63473 6.65515 6.65932 6.67767 6.73285 6.74803 6.75539 6.76845 6.87444 6.90149 6.91120 6.93499 6.94696 6.96488 6.98836 7.10519 7.13733 7.14746 7.16750 7.18160 7.18630 7.22935 7.23710 7.25817 7.26398 7.27495 7.27765 7.29085 7.29801 7.30009 7.30521 7.31949 7.32811 7.34040 7.34376 7.37286 7.39262 7.40093 7.41768 7.43299 7.46164 7.47272 7.48368 7.49374 7.49900 7.51461 7.52204 7.54246 7.55657 7.56397 7.57563 7.57965 7.60457 7.62410 7.62865 7.64078 7.65920 7.67320 7.69467 7.70276 7.74024 7.74188 7.75751 7.77062 7.77319 7.80986 7.82693 7.83760 7.84760 7.88332 7.91598 7.96261 7.97474 7.98494 8.01834 8.03878 8.07188 8.08741 8.09843 8.11546 8.12580 8.12841 8.17080 8.19437 8.21652 8.25500 8.29257 8.33016 8.33695 8.34214 8.37812 8.41677 8.43274 8.45031 8.48697 8.53236 8.56070 8.62369 8.71335 8.75153 8.78000 8.88051 8.96287 9.00446 9.35532 10.36716 10.56371 10.59580 11.04849 11.26040 14.46719 14.49020 14.50966 14.53271 14.57303 14.63390 14.92930 14.96530 15.09825 15.15473 17.50959 17.98365 18.01863 19.35168 19.35828 19.36866 19.38532 19.40567 19.41394 19.49255 19.49805 19.74384 19.76564 24.08798 24.12503 24.31582 24.42148 24.44695 24.45393 24.52067 24.56841 24.77638 24.95696 25.00698 25.12939 25.38141 25.42863 25.44945 25.55669 25.79622 36.28432 50.29666 50.35078 67.04063 67.05100 189.68196 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 S F F O O 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 -0.353505 -0.529257 -0.517836 -0.507861 -0.657142 -0.692712 0.255044 -0.465569 0.099449 0.445014 -0.218048 1.214830 0.028779 0.030282 1.076080 -0.398254 -0.271777 -0.561101 -0.124602 -0.025181 -0.472297 -0.383596 0.414391 0.144877 0.217795 0.129779 0.163831 0.148959 0.152328 0.155170 0.152961 0.149623 0.138438 0.174399 0.131712 0.170228 0.162442 0.154670 0.153404 0.114253 -0.00000 2.1749 -2.2605 -0.9903 3.2894 -128.7981 -146.8825 -144.6349 -4.5051 1.6505 -6.6345 11.3071 -6.7773 -4.5298 -4.5051 1.6505 -6.6345 -1.9633 -27.7339 -1.5145 -18.4765 -20.9374 1.2467 14.0593 -7.0432 -20.8286 5.7584 -3768.8264 -2961.1787 -1513.4260 -43.0971 -64.5647 20.5419 -41.6552 -2.3356 -12.0250 -1122.7023 -871.1447 -751.8142 11.7094 40.7819 -13.5842 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 ALCAMI 2024-09-07T00:00:00.000 0 Single Point methiozolin CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1461.4902589 RMSD=8.951e-09 Dipole=0.3972907,-1.1199873,-0.5125 Quadrupole=3.0828209,1.9831259,-5.0659468,-6.6994603,-1.4136357,-4.9319848 PG=C01 [X(C17H17F2N1O2S1)] 0 2.7733957283 0.2069017889 -1.4458720592 0 -2.359875312 -1.4202155174 1.7049463508 0 -1.1427995224 -0.8209831941 -2.8063214155 0 -0.167168581 2.9471930938 1.3942335774 0 -2.5112826645 1.2483368428 -0.8134309293 0 0.8795667403 2.019532286 1.5138848773 0 -0.8362244872 2.7360868609 0.1067922907 0 0.2575233288 2.0820304576 -0.7395513768 0 -1.9710164459 1.7403506268 0.4086925357 0 1.1226110795 1.5048728846 0.3572389565 0 -1.3482587954 4.068191694 -0.4024547329 0 2.1287771902 0.4806643409 0.1612574462 0 2.6762119208 -0.396728577 1.0786544022 0 -2.9586923955 -0.10737736 -0.7652717219 0 -1.8168759429 -1.0812973882 -0.5656868418 0 3.6171211077 -1.2788673495 0.4690034101 0 2.3174116156 -0.4470366301 2.5348374863 0 3.7773419199 -1.0760940463 -0.8730526387 0 -1.5316905293 -1.6789497995 0.6608276455 0 -0.9239470889 -1.3836339695 -1.593472829 0 -0.444827302 -2.5101049299 0.8789958583 0 0.1751372125 -2.2108425631 -1.4399728017 0 0.4130537763 -2.7691171556 -0.1862820417 0 0.8253374125 2.8148788937 -1.3238058122 0 -0.1386685472 1.3333630735 -1.4235575512 0 -2.75019815 2.2354315391 0.9998106351 0 -1.5535943588 0.9308603807 1.0127193808 0 -2.0081746883 4.5270789456 0.3372709022 0 -0.5189311195 4.7497603186 -0.6013951247 0 -1.9152408691 3.9123824753 -1.3233805888 0 -3.4349984438 -0.2853614472 -1.7290489038 0 -3.7034715698 -0.2422149721 0.025329726 0 4.1525033202 -2.0414133159 1.0208451589 0 1.2413633749 -0.3253392674 2.6773966349 0 2.6336595263 -1.3950919201 2.9759955058 0 2.7928686392 0.3680647149 3.08703329 0 4.429320684 -1.5989395827 -1.5563154916 0 -0.2803294376 -2.9246684235 1.8646315481 0 0.8318899665 -2.387564076 -2.2802240135 0 1.2809207139 -3.3984514162 -0.0379799673