Gaussian 16 GINC-GARGANTA APULGAR Optimization methiozolin CONF28 gas EM64L-G16RevC.01 18-Nov-2022 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:2.4534,.3559,-1.4176;-1.8958,-.215,-2.7216;-2.0906,-2.206,1.5061;-.2027,2.4753,2.0737;-2.7613,1.0884,-.0664;.8892,1.6649,1.938;-.9908,2.417,.8675;.0278,1.9954,-.1858;-2.0236,1.3107,1.1087;1.0427,1.3479,.7096;-1.6315,3.7654,.6254;2.0905,.4582,.2657;2.8843,-.386,1.0067;-3.1974,-.2363,-.2498;-2.0532,-1.16,-.59;3.7797,-1.1117,.1781;2.8225,-.5414,2.4906;3.6625,-.8141,-1.1452;-1.4111,-1.0758,-1.82;-1.511,-2.069,.3072;-.2963,-1.8183,-2.1482;-.3915,-2.8323,.0336;.215,-2.6939,-1.2025;.4692,2.8507,-.7098;-.3877,1.3324,-.9423;-2.6867,1.6045,1.933;-1.4916,.4086,1.4334;-2.2689,4.0549,1.4614;-.8744,4.538,.4912;-2.2497,3.7316,-.271;-3.9136,-.2103,-1.0713;-3.7337,-.609,.6285;4.4896,-1.83,.5638;1.7989,-.6877,2.8354;3.4214,-1.392,2.8138;3.1915,.3482,3.0006;4.2328,-1.2177,-1.9665;.1673,-1.7021,-3.1174;-.003,-3.5105,.7801;1.1025,-3.2675,-1.4297; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4426692/Gau-19835.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4426692/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/30_herbicides/methiozolin #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 CONF28 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 1.725 1.7044 1.3375 1.3386 1.3665 1.442 1.4052 1.4066 1.2779 1.5247 1.5326 1.5123 1.5004 1.0959 1.0884 1.098 1.0965 1.4445 1.0905 1.09 1.0893 1.3755 1.4195 1.4933 1.5093 1.0902 1.0945 1.39 1.3875 1.3614 1.0811 1.0899 1.0893 1.0899 1.0782 1.3791 1.3823 1.3865 1.0806 1.3838 1.0808 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91.9493 109.2523 114.883 109.7861 102.9379 105.4188 109.2343 111.0534 114.7698 112.5396 99.1484 112.5525 113.1823 110.4677 114.2196 107.2656 109.6566 110.6781 111.8532 109.3891 108.2754 106.9056 112.6652 122.3693 124.9654 111.1954 110.9416 110.1532 108.1932 107.9008 108.3499 119.2789 111.5864 129.1283 111.3011 125.1232 123.5745 111.7572 106.2253 111.5911 110.0465 110.1168 106.9152 120.8338 123.4618 115.5541 113.6643 123.0666 123.2688 111.5463 110.6883 111.4725 108.5202 106.2344 108.2 111.4984 120.6904 127.8079 117.9119 118.6184 123.4642 118.4879 118.1289 123.379 118.4056 120.1615 121.4277 118.4631 120.0562 121.478 120.7185 119.6371 119.6416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -179.0613 0.104 0.0434 -179.3511 14.5017 -24.0569 92.4122 -146.4317 148.2827 -90.9458 28.1487 -71.4085 168.5566 52.3852 2.1867 -177.761 22.7951 -93.9737 144.1932 -89.5845 153.6468 31.8137 141.3671 24.5984 -97.2347 -174.3345 64.1167 -52.0434 -63.5391 174.9121 58.752 66.6887 -54.8601 -171.0203 -59.1296 61.3322 -178.6996 -174.1002 -53.6385 66.3297 57.5939 178.0556 -61.9762 -16.3519 163.5942 101.9915 -78.0624 -136.9928 42.9533 -166.4395 14.561 13.6194 -165.3801 -0.2182 -179.8287 178.8433 -0.7672 0.2577 -179.9533 179.8753 -0.3357 48.8716 169.8122 -69.7031 -130.6928 -9.7522 110.7325 -69.8379 105.5052 47.9292 -136.7277 165.5421 -19.1148 -4.3785 174.7538 179.9271 -0.9406 4.9923 -174.2495 -179.4395 1.3188 -0.1783 179.1627 -179.9668 -0.6259 178.9945 -0.1796 -0.132 -179.3061 -179.8508 -0.4532 -0.6065 178.7911 0.9137 -178.4845 -179.9232 0.6787 -0.5629 178.8353 -179.9515 -0.5534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2239.4260468674 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= 1.91D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 8.77D-07 NBFU= 613 Berny optimization. local minimum Step number 15 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00485 0.00550 0.00727 0.00850 0.01117 0.01397 0.01546 0.01613 0.01722 0.01861 0.01915 0.02088 0.02227 0.02251 0.02277 0.02296 0.02303 0.02309 0.02315 0.02359 0.02361 0.02493 0.03049 0.03507 0.03909 0.05015 0.05606 0.05777 0.05878 0.05907 0.06093 0.07133 0.07189 0.07240 0.07358 0.07719 0.08433 0.09046 0.11022 0.11612 0.11814 0.14163 0.14258 0.15708 0.15922 0.15979 0.15996 0.15999 0.16000 0.16002 0.16004 0.16007 0.16082 0.16126 0.16894 0.19356 0.22062 0.22456 0.22741 0.23474 0.23768 0.24694 0.24818 0.24831 0.24973 0.25006 0.25016 0.25247 0.27578 0.29270 0.29719 0.30649 0.30949 0.31602 0.32061 0.33063 0.33307 0.33888 0.34078 0.34186 0.34419 0.34720 0.34766 0.34782 0.34822 0.34858 0.34900 0.34953 0.35186 0.35862 0.35869 0.35903 0.35929 0.36174 0.36242 0.37741 0.39775 0.41834 0.43171 0.43725 0.43925 0.44810 0.47406 0.47790 0.48392 0.48509 0.48725 0.49758 0.53448 0.57096 0.57707 0.68665 0.97322 -5.99397882e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 3.31289 3.26339 2.56026 2.56550 2.65280 2.77044 2.69082 2.69931 2.43614 2.89100 2.90957 2.86353 2.85621 2.07079 2.05740 2.07151 2.06520 2.73827 2.06427 2.06308 2.06479 2.61252 2.69579 2.83569 2.86107 2.05920 2.06830 2.63551 2.63401 2.58274 2.04636 2.06407 2.06441 2.06611 2.03993 2.61563 2.61829 2.63212 2.04282 2.63062 2.04440 2.04514 1.59650 1.89656 2.00200 1.90486 1.79382 1.83103 1.89951 1.93791 2.01692 1.96634 1.74265 1.96013 1.96200 1.92382 1.98399 1.88969 1.91227 1.92745 1.94270 1.91504 1.88165 1.88393 1.97223 2.13460 2.17635 1.92394 1.93197 1.91042 1.89661 1.89360 1.90678 2.08259 1.94296 2.25719 1.94984 2.17793 2.15525 1.95931 1.83595 1.93314 1.91885 1.91630 1.89802 2.12376 2.14852 2.00922 1.98805 2.14573 2.14940 1.93742 1.93025 1.94025 1.90629 1.85392 1.89357 1.94741 2.09562 2.24012 2.05586 2.06661 2.16065 2.06038 2.06207 2.16068 2.06574 2.08737 2.12982 2.06524 2.08584 2.13201 2.10476 2.08679 2.09154 -3.11719 -0.00483 0.00430 -3.12997 0.26301 -0.43149 1.59629 -2.57846 2.55088 -1.62094 0.47136 -1.16057 3.03624 0.98844 0.03257 -3.10985 0.40993 -1.62819 2.51874 -1.53975 2.70532 0.56906 2.47616 0.43804 -1.69822 -2.93073 1.23359 -0.81396 -1.00490 -3.12377 1.11187 1.28873 -0.83013 -2.87768 -0.98469 1.11420 -3.06620 -2.99133 -0.89244 1.21034 1.03840 3.13729 -1.04311 -0.29128 2.85117 1.77394 -1.36681 -2.38413 0.75832 -2.79241 0.38438 0.34826 -2.75813 0.00411 -3.11827 3.11276 -0.00962 -0.00091 -3.13921 3.12177 -0.01653 0.71567 2.83454 -1.34396 -2.40452 -0.28565 1.81904 -1.29028 1.78582 0.74699 -2.46010 2.83446 -0.37262 -0.04974 3.07958 -3.13075 -0.00143 0.05652 -3.07304 3.13656 0.00700 -0.00278 3.13073 3.13551 -0.01416 3.12138 0.00326 -0.00787 -3.12599 -3.13251 -0.00512 -0.00297 3.12442 0.01207 -3.11455 3.12959 0.00296 -0.00694 3.11964 -3.13394 -0.00736 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 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-0.00005 0.00005 0.00001 0.00008 0.00004 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00014 0.00000 0.00026 0.00011 0.00015 0.00001 -0.00014 -0.00016 -0.00001 -0.00003 0.00014 0.00019 -0.00000 0.00005 -0.00008 -0.00002 -0.00004 0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00005 0.00004 0.00008 0.00001 0.00005 -0.00002 -0.00006 0.00000 -0.00004 0.00003 -0.00004 -0.00002 -0.00001 0.00002 0.00007 0.00001 0.00004 -0.00008 -0.00001 -0.00007 -0.00005 -0.00003 -0.00000 0.00001 -0.00000 0.00002 0.00005 -0.00000 -0.00000 -0.00001 -0.00006 0.00002 0.00000 -0.00007 0.00001 -0.00001 0.00000 -0.00000 -0.00004 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00008 0.00003 -0.00003 -0.00001 -0.00010 -0.00002 0.00005 0.00009 -0.00000 0.00005 0.00002 0.00004 -0.00003 -0.00008 -0.00001 0.00001 -0.00004 0.00008 -0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00010 -0.00001 -0.00003 -0.00005 -0.00006 -0.00002 0.00008 0.00002 0.00002 -0.00004 -0.00005 0.00003 -0.00004 0.00005 0.00005 -0.00003 -0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00004 0.00006 -0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00006 0.00011 -0.00009 -0.00005 0.00008 -0.00011 -0.00015 -0.00011 0.00047 0.00056 0.00051 -0.00008 -0.00013 -0.00009 0.00000 0.00010 0.00012 0.00004 0.00009 0.00015 0.00008 0.00013 0.00000 -0.00007 -0.00002 -0.00009 -0.00014 -0.00015 -0.00014 -0.00019 -0.00020 -0.00001 -0.00006 -0.00007 -0.00002 -0.00003 -0.00004 0.00006 0.00004 0.00003 -0.00004 -0.00006 -0.00007 -0.00008 -0.00019 -0.00000 -0.00011 -0.00009 -0.00020 -0.00028 -0.00033 -0.00017 -0.00021 -0.00009 -0.00002 -0.00005 0.00002 0.00002 0.00001 -0.00005 -0.00006 -0.00002 -0.00007 -0.00011 0.00006 0.00000 -0.00003 0.00027 0.00016 0.00031 0.00020 0.00033 0.00022 -0.00012 -0.00014 -0.00002 -0.00004 0.00008 0.00016 -0.00002 0.00006 0.00006 0.00001 0.00007 0.00002 -0.00003 0.00005 -0.00001 0.00007 0.00006 0.00005 -0.00002 -0.00003 0.00005 0.00001 -0.00003 -0.00007 -0.00003 -0.00000 -0.00002 0.00001 3.31292 3.26335 2.56025 2.56549 2.65282 2.77051 2.69084 2.69936 2.43606 2.89099 2.90950 2.86348 2.85618 2.07079 2.05741 2.07150 2.06521 2.73832 2.06426 2.06308 2.06478 2.61245 2.69581 2.83570 2.86099 2.05920 2.06829 2.63552 2.63401 2.58270 2.04636 2.06406 2.06441 2.06609 2.03993 2.61562 2.61827 2.63210 2.04281 2.63062 2.04440 2.04514 1.59650 1.89649 2.00192 1.90489 1.79379 1.83102 1.89941 1.93789 2.01697 1.96643 1.74264 1.96019 1.96202 1.92386 1.98396 1.88961 1.91226 1.92745 1.94266 1.91511 1.88165 1.88391 1.97224 2.13463 2.17632 1.92395 1.93196 1.91052 1.89659 1.89357 1.90673 2.08253 1.94294 2.25727 1.94986 2.17794 2.15521 1.95926 1.83598 1.93310 1.91890 1.91635 1.89799 2.12374 2.14855 2.00920 1.98804 2.14572 2.14942 1.93743 1.93024 1.94028 1.90624 1.85398 1.89353 1.94742 2.09558 2.24015 2.05586 2.06660 2.16067 2.06036 2.06206 2.16070 2.06574 2.08739 2.12981 2.06523 2.08586 2.13200 2.10476 2.08679 2.09154 -3.11713 -0.00472 0.00421 -3.13002 0.26309 -0.43161 1.59614 -2.57856 2.55134 -1.62038 0.47186 -1.16066 3.03611 0.98834 0.03257 -3.10975 0.41005 -1.62815 2.51883 -1.53960 2.70539 0.56919 2.47616 0.43797 -1.69824 -2.93082 1.23345 -0.81411 -1.00504 -3.12396 1.11167 1.28872 -0.83019 -2.87775 -0.98470 1.11417 -3.06624 -2.99127 -0.89240 1.21038 1.03836 3.13723 -1.04317 -0.29136 2.85098 1.77393 -1.36691 -2.38422 0.75812 -2.79269 0.38406 0.34809 -2.75835 0.00402 -3.11829 3.11271 -0.00960 -0.00089 -3.13920 3.12172 -0.01659 0.71565 2.83447 -1.34406 -2.40446 -0.28565 1.81901 -1.29001 1.78598 0.74729 -2.45990 2.83479 -0.37241 -0.04986 3.07944 -3.13076 -0.00147 0.05660 -3.07288 3.13654 0.00706 -0.00272 3.13075 3.13558 -0.01414 3.12135 0.00331 -0.00788 -3.12592 -3.13246 -0.00508 -0.00299 3.12439 0.01212 -3.11454 3.12955 0.00290 -0.00698 3.11964 -3.13396 -0.00735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.001184 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.889028e-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 1.3548 1.3576 1.4038 1.4661 1.4239 1.4284 1.2891 1.5298 1.5397 1.5153 1.5114 1.0958 1.0887 1.0962 1.0929 1.449 1.0924 1.0917 1.0926 1.3825 1.4265 1.5006 1.514 1.0897 1.0945 1.3947 1.3939 1.3667 1.0829 1.0923 1.0924 1.0933 1.0795 1.3841 1.3855 1.3929 1.081 1.3921 1.0819 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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 91.4726 108.6647 114.7062 109.1406 102.7783 104.91 108.8339 111.0339 115.5609 112.663 99.8463 112.3074 112.4145 110.2266 113.6742 108.2715 109.5652 110.4345 111.3085 109.7235 107.8109 107.9413 113.0007 122.3037 124.6956 110.2335 110.6938 109.4589 108.6675 108.4953 109.2505 119.3235 111.3232 129.3276 111.7178 124.786 123.4866 112.2605 105.1922 110.7608 109.9421 109.7962 108.7488 121.6824 123.1008 115.12 113.907 122.9414 123.1513 111.006 110.5953 111.1684 109.2223 106.222 108.4934 111.5786 120.0701 128.3497 117.7919 118.4081 123.7964 118.0508 118.1477 123.798 118.3583 119.5977 122.0298 118.3297 119.5099 122.1551 120.5938 119.5645 119.8362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0504353631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:2.24,1.0101,-1.6412;-.7921,-1.8994,-2.411;-1.45,-2.1814,2.2452;-1.5476,2.5737,1.0849;-2.9024,-.3595,-.5929;-.1867,2.2572,1.2204;-2.0816,1.8606,-.0794;-.8359,1.6348,-.9384;-2.6148,.5296,.4815;.2317,1.7142,.1286;-3.1688,2.7044,-.7135;1.5917,1.2397,-.0286;2.5119,.8812,.9389;-2.667,-1.7388,-.3058;-1.1978,-2.0383,-.0961;3.7356,.429,.3617;2.2624,.9302,2.4178;3.7421,.4433,-1.0049;-.2992,-2.0793,-1.1619;-.6295,-2.2164,1.1642;1.0625,-2.2784,-1.0136;.7252,-2.4132,1.3779;1.5715,-2.4387,.2729;-.6915,2.4297,-1.6787;-.8603,.6808,-1.4623;-3.5162,.7139,1.0775;-1.851,.1166,1.1451;-3.9431,2.9372,.021;-2.7571,3.6405,-1.0958;-3.6269,2.1498,-1.536;-3.0357,-2.2789,-1.1774;-3.2388,-2.0554,.5721;4.5806,.1014,.9545;1.2579,.5743,2.6574;2.9963,.3222,2.9517;2.3212,1.955,2.7943;4.541,.1615,-1.6739;1.6996,-2.2834,-1.887;1.0941,-2.5281,2.3884;2.6365,-2.5704,.4133; 0.3066961 0.2493485 0.1994770 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 639 639 639 639 639 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 5.77087043e-01 -1.15370540e+00 -3.23924990e-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 -0.004272071 0.006480695 -0.014405128 -0.004625646 0.008377735 -0.008889715 -0.006310261 -0.000563834 0.012691969 -0.010395862 0.012676351 0.012946706 -0.001955613 0.008657801 -0.006493796 0.014184443 -0.008006452 0.012630541 -0.007673535 0.003616151 -0.009557251 -0.001008497 0.001536484 -0.005815519 0.002056970 -0.000778121 0.010830012 0.005687962 -0.006150757 -0.010099318 -0.002009163 0.003793568 -0.000277444 -0.005897452 0.005397772 0.005678765 0.002956215 -0.003644784 0.003308667 -0.007819502 -0.010124266 -0.001799403 -0.002655700 0.001040008 0.000503714 0.003298914 -0.003566249 0.004581946 0.000593640 -0.001786854 0.003308972 0.007212271 -0.005859739 -0.005124432 0.003509184 -0.004919237 0.003820114 0.004584660 0.000213872 -0.006369396 0.002144355 -0.000243028 -0.004702382 0.002023791 -0.003398066 0.003308956 0.004223301 -0.002796247 -0.001370682 0.000294812 0.000529134 0.000562389 -0.001273632 -0.000943291 0.000920611 -0.000000958 0.000746599 -0.000312668 0.000425387 0.000341771 -0.001311858 -0.000366609 -0.000683089 0.001892687 0.002040962 0.000168156 0.000362301 -0.001162579 -0.001619183 -0.001553735 0.000890270 0.001023990 -0.001562244 0.000971969 0.000102788 0.001804063 0.000713792 -0.000869847 0.000427288 -0.002137602 0.000659865 0.000177103 0.001376832 -0.001792528 0.000132055 0.000108403 0.002156207 0.000673557 0.000097520 -0.000080274 -0.001106349 -0.000443329 0.001111066 -0.000889049 -0.000587587 -0.000126274 0.001395816 0.001199943 -0.000677890 -0.000317868 0.014405128 0.004881438 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1461.40922732997 -1461.40922975550 -0.000002425530 -1461.40922974314 0.000000012356 -1461.40922978668 -0.000000043543 -1461.40922978851 -0.000000001826 -1461.40922978912 -0.000000000617 -1461.40922978913 -0.000000000002 -1461.40922978918 -0.000000000054 -1461.40922978892 0.000000000259 -1461.40922979 9 1.456718347473e+03 -7.938307100141e+03 2.767775140853e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323792057 LenY= 11323383097 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) PT57047.500S 2022-11-18T13:06:32.000 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 0.156018 -0.151261 -0.145483 0.345811 -0.035739 -0.560136 -0.401898 -0.753290 -0.219857 0.540396 -0.336271 0.507339 -0.037543 -0.417458 0.670603 -0.030095 -0.512835 -0.496556 -0.209973 -0.559953 -0.155340 0.027048 0.121163 0.186599 0.192987 0.168656 0.139702 0.165227 0.155427 0.165297 0.179129 0.151927 0.117445 0.155549 0.130529 0.181515 0.160516 0.136762 0.133900 0.134141 -0.00000 -88.88785 -24.70700 -24.70579 -19.16326 -19.13983 -14.36221 -10.28277 -10.28174 -10.24227 -10.24173 -10.22639 -10.22281 -10.21615 -10.21291 -10.20951 -10.20639 -10.19834 -10.19777 -10.19734 -10.18885 -10.18812 -10.17054 -10.16863 -7.97409 -5.93696 -5.93323 -5.93006 -1.24593 -1.24490 -1.09852 -1.04977 -0.90516 -0.89280 -0.86809 -0.82298 -0.79943 -0.77890 -0.77404 -0.74511 -0.72875 -0.71259 -0.68639 -0.67790 -0.64777 -0.63160 -0.61862 -0.59090 -0.57718 -0.57270 -0.54961 -0.52804 -0.51915 -0.51514 -0.50900 -0.50670 -0.49464 -0.48810 -0.48371 -0.47953 -0.47282 -0.45839 -0.45442 -0.44408 -0.43522 -0.43091 -0.42501 -0.41425 -0.40921 -0.40680 -0.39989 -0.39683 -0.39328 -0.38723 -0.38321 -0.37963 -0.37237 -0.36340 -0.36115 -0.35398 -0.34804 -0.33378 -0.30059 -0.28445 -0.27804 -0.27400 -0.27167 -0.25819 -0.22387 -0.05824 -0.04274 -0.02731 -0.00696 -0.00388 -0.00004 0.00500 0.01240 0.01794 0.02091 0.02358 0.03044 0.03379 0.03614 0.04118 0.04661 0.04735 0.04998 0.05463 0.05698 0.06248 0.06390 0.07183 0.07411 0.07771 0.08027 0.08106 0.08568 0.08907 0.09400 0.09808 0.10105 0.10503 0.10834 0.11232 0.11428 0.11986 0.12144 0.12701 0.12865 0.13085 0.13546 0.13721 0.13932 0.14334 0.14519 0.14673 0.15345 0.15565 0.15684 0.16133 0.16388 0.16872 0.17162 0.17511 0.17769 0.17852 0.18164 0.18313 0.18601 0.18763 0.18936 0.19277 0.19355 0.19634 0.19717 0.19970 0.20342 0.20600 0.20837 0.21153 0.21454 0.21809 0.22239 0.22556 0.22729 0.22821 0.23477 0.23816 0.23919 0.24310 0.24407 0.24747 0.24853 0.25271 0.25624 0.26098 0.26174 0.26636 0.26832 0.27124 0.27143 0.27702 0.27985 0.28549 0.28749 0.28903 0.29171 0.29833 0.29986 0.30309 0.30522 0.31393 0.31727 0.31848 0.32164 0.32911 0.33168 0.33608 0.34300 0.34854 0.35481 0.36127 0.36462 0.36815 0.37002 0.37507 0.37967 0.38269 0.39044 0.39416 0.39509 0.39974 0.40814 0.41650 0.41737 0.42392 0.43041 0.43682 0.44065 0.44524 0.44741 0.45908 0.46724 0.47673 0.48158 0.48594 0.49219 0.51024 0.51417 0.52030 0.52922 0.53013 0.53895 0.54414 0.54874 0.55704 0.56421 0.57128 0.57269 0.58063 0.58453 0.59127 0.59461 0.60265 0.60402 0.61160 0.61450 0.61994 0.62099 0.62437 0.63358 0.64421 0.65202 0.65499 0.66340 0.66464 0.66796 0.67216 0.68040 0.68409 0.68954 0.69418 0.69756 0.69827 0.70165 0.70871 0.71089 0.71800 0.72553 0.72756 0.72915 0.73748 0.74111 0.74269 0.75258 0.75551 0.75763 0.76419 0.76811 0.77376 0.78016 0.78498 0.79452 0.79520 0.80770 0.81413 0.82354 0.82860 0.84025 0.84305 0.85824 0.86224 0.87599 0.87912 0.88416 0.89535 0.89774 0.91014 0.91794 0.92724 0.93354 0.94599 0.95350 0.95738 0.97254 0.97636 0.98288 0.99603 1.00114 1.00422 1.01391 1.03003 1.03313 1.04697 1.05010 1.05504 1.06055 1.07475 1.08178 1.08978 1.10155 1.10620 1.11461 1.13089 1.13900 1.15805 1.16527 1.17970 1.19621 1.20761 1.21664 1.22859 1.23390 1.24782 1.26827 1.27967 1.28541 1.30730 1.31489 1.33171 1.33866 1.35883 1.37241 1.37504 1.39615 1.41449 1.41777 1.42493 1.43823 1.44517 1.46080 1.47267 1.47430 1.48753 1.49053 1.49675 1.50264 1.50412 1.51307 1.51731 1.52170 1.52873 1.53778 1.54593 1.55156 1.55512 1.56097 1.56505 1.57189 1.58124 1.58328 1.59611 1.59679 1.61062 1.61683 1.62662 1.63803 1.64133 1.64644 1.65991 1.66189 1.67126 1.67882 1.69123 1.69827 1.70722 1.71082 1.71755 1.72176 1.73126 1.74243 1.75118 1.75424 1.76466 1.77273 1.78030 1.78681 1.79753 1.80458 1.80583 1.82297 1.83035 1.83818 1.84786 1.85343 1.86216 1.86697 1.87523 1.88748 1.88933 1.89956 1.91025 1.92123 1.92727 1.94206 1.94610 1.96041 1.96150 1.96962 1.98031 1.98781 2.00535 2.01064 2.01551 2.02311 2.03937 2.04269 2.06489 2.07465 2.07672 2.08685 2.10231 2.11394 2.13417 2.14538 2.15989 2.16427 2.17247 2.18793 2.19441 2.19587 2.21198 2.21905 2.23234 2.26267 2.26989 2.29551 2.30141 2.30836 2.31871 2.33935 2.34315 2.36952 2.39027 2.39317 2.41618 2.45617 2.45940 2.47145 2.48244 2.49091 2.49584 2.50897 2.51401 2.52082 2.53325 2.54240 2.55098 2.55762 2.56460 2.58688 2.60117 2.62400 2.63798 2.64527 2.65788 2.66803 2.67653 2.69376 2.70082 2.70829 2.72338 2.73939 2.75292 2.76348 2.77220 2.77553 2.78236 2.79216 2.79694 2.80624 2.81247 2.82052 2.82980 2.83274 2.84481 2.86150 2.86936 2.88797 2.89406 2.92211 2.93457 2.94594 2.95375 2.96736 2.97222 2.98919 2.99578 3.02236 3.03405 3.05000 3.06089 3.07869 3.08654 3.09602 3.11787 3.13097 3.14857 3.16119 3.17251 3.19062 3.20722 3.22021 3.23270 3.23605 3.30094 3.30422 3.30644 3.33605 3.35264 3.38520 3.39682 3.42492 3.47764 3.55102 3.55898 3.58145 3.59001 3.63697 3.65296 3.76678 3.78797 3.78881 3.79022 3.80427 3.80841 3.81568 3.82567 3.83205 3.84376 3.87654 3.89002 3.94282 3.96550 3.97056 3.98321 4.01894 4.02658 4.07231 4.09240 4.10703 4.11531 4.12593 4.12789 4.14949 4.29533 4.31960 4.33238 4.34626 4.39999 4.48257 4.76530 4.81011 4.87644 4.88973 5.14539 5.15886 5.39496 5.45996 5.68672 5.78634 6.36365 6.39032 6.48165 6.49383 6.70972 6.78781 8.04898 17.35050 17.49744 17.55206 23.54979 23.66309 23.77710 23.82532 23.85713 23.86821 23.88522 23.94108 23.94820 23.96721 23.97255 24.00782 24.06253 24.07266 24.09088 24.14451 24.17185 35.58570 49.95609 49.95905 66.82106 66.82655 189.23099 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 0.186308 -0.140773 -0.147204 0.297981 -0.057833 -0.509179 -0.379486 -0.742349 -0.204493 0.639707 -0.338380 0.436912 -0.080386 -0.416466 0.792128 -0.112173 -0.513705 -0.493237 -0.327287 -0.647144 -0.215949 -0.056839 0.330220 0.183938 0.201698 0.169383 0.142211 0.166645 0.154695 0.163074 0.178755 0.156529 0.120668 0.165021 0.130407 0.183638 0.166718 0.142148 0.140385 0.133713 -0.00000 9.20301458e-01 -9.34826412e-01 -4.01248230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3392 -2.3761 -1.0199 3.4868 -128.9438 -147.5426 -145.4143 -4.6942 1.6181 -6.9419 11.6898 -6.9090 -4.7808 -4.6942 1.6181 -6.9419 -0.6715 -28.9825 -1.2285 -18.3130 -21.8383 1.3135 16.0620 -6.6684 -21.9182 5.9714 -3770.0283 -2972.4744 -1520.6438 -46.4262 -66.0989 19.6178 -44.2584 -0.8485 -13.1343 -1124.8152 -871.8507 -756.0011 11.1902 43.6350 -15.3541 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 5.13E-9 1.289E-5 3.4893176,2.8075194,-6.296837,-6.7599188,-3.8760131,-2.6396664 C01 [X(C17H17F2N1O2S1)] 0.4280364 -1.0157118 -0.8166822 0.000016644 -0.000008542 0.000009813 0.000006359 -0.000013209 0.000014461 0.000011291 0.000001988 -0.000019166 0.000003591 0.000012008 0.000015157 0.000011154 0.000006754 -0.000000910 -0.000006450 -0.000007231 -0.000062322 -0.000023653 -0.000008253 -0.000009977 0.000008425 -0.000006753 0.000020529 0.000005467 0.000018198 -0.000011389 -0.000022336 0.000028829 0.000052223 0.000008888 -0.000022874 0.000004365 0.000023870 -0.000040517 0.000002981 -0.000018933 0.000030962 -0.000007283 0.000023122 -0.000009066 -0.000000976 -0.000017785 0.000005901 0.000009790 0.000012518 -0.000004351 -0.000019866 -0.000002919 0.000013110 -0.000000694 -0.000018197 0.000005694 0.000012614 -0.000001300 0.000010974 -0.000015345 -0.000005402 -0.000009990 0.000013894 -0.000006155 -0.000003833 0.000001681 -0.000006512 0.000004092 0.000003502 -0.000000457 0.000005225 -0.000003634 -0.000002000 -0.000002286 -0.000008338 0.000005574 0.000005086 -0.000009064 -0.000000135 -0.000007259 0.000003444 0.000001985 -0.000007399 0.000002566 -0.000000801 0.000001398 -0.000001699 -0.000002108 0.000002127 -0.000003576 0.000000330 0.000008889 0.000002964 -0.000009850 -0.000005147 0.000002612 -0.000002508 0.000004502 -0.000001338 -0.000000677 0.000002840 0.000003612 0.000005254 -0.000005683 -0.000002111 -0.000001480 -0.000000483 0.000002540 0.000003250 -0.000005615 -0.000001872 -0.000002041 0.000000715 -0.000001785 0.000001522 -0.000000658 0.000004859 0.000002212 -0.000000123 -0.000002623 0.000000243 -0.000000019 0.000000361 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:2.4631,.6373,-1.5937;-1.5343,-.41,-2.6782;-2.1143,-2.0102,1.7144;-.2307,2.4934,2.0835;-2.7444,1.092,-.1464;.873,1.6497,1.8819;-1.0491,2.494,.8671;-.0405,2.117,-.2196;-2.0775,1.3682,1.0811;.9914,1.4022,.6223;-1.6969,3.8552,.7141;2.0193,.5252,.0986;2.73,-.4723,.7398;-3.1045,-.2773,-.3351;-1.8933,-1.1741,-.4805;3.6315,-1.1319,-.1475;2.5674,-.8464,2.1839;3.6037,-.6485,-1.4256;-1.1272,-1.1872,-1.6458;-1.4169,-1.9828,.55;.0271,-1.9353,-1.7999;-.266,-2.7489,.4592;.4581,-2.715,-.7293;.4043,2.997,-.6976;-.4802,1.4927,-.9956;-2.7993,1.6677,1.8498;-1.5403,.4899,1.4476;-2.2791,4.099,1.6056;-.9401,4.6285,.5687;-2.3698,3.8434,-.1467;-3.6917,-.2943,-1.2529;-3.7308,-.6311,.4898;4.2762,-1.9441,.1645;1.514,-.8453,2.4724;2.9916,-1.8349,2.3748;3.0639,-.1239,2.8372;4.1894,-.9664,-2.2748;.577,-1.8832,-2.7292;.0491,-3.34,1.3087;1.3717,-3.288,-.8196; Gaussian 16 GINC-GARGANTA APULGAR Optimization methiozolin CONF28 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:2.4631,.6373,-1.5937;-1.5343,-.41,-2.6782;-2.1143,-2.0102,1.7144;-.2307,2.4934,2.0835;-2.7444,1.092,-.1464;.873,1.6497,1.8819;-1.0491,2.494,.8671;-.0405,2.117,-.2196;-2.0775,1.3682,1.0811;.9914,1.4022,.6223;-1.6969,3.8552,.7141;2.0193,.5252,.0986;2.73,-.4723,.7398;-3.1045,-.2773,-.3351;-1.8933,-1.1741,-.4805;3.6315,-1.1319,-.1475;2.5674,-.8464,2.1839;3.6037,-.6485,-1.4256;-1.1272,-1.1872,-1.6458;-1.4169,-1.9828,.55;.0271,-1.9353,-1.7999;-.266,-2.7489,.4592;.4581,-2.715,-.7293;.4043,2.997,-.6976;-.4802,1.4927,-.9956;-2.7993,1.6678,1.8498;-1.5403,.4899,1.4476;-2.2791,4.099,1.6056;-.9401,4.6285,.5687;-2.3698,3.8434,-.1467;-3.6917,-.2943,-1.2529;-3.7308,-.6311,.4898;4.2762,-1.9441,.1645;1.514,-.8453,2.4724;2.9916,-1.8349,2.3748;3.0639,-.1239,2.8372;4.1894,-.9664,-2.2748;.577,-1.8832,-2.7292;.0491,-3.34,1.3087;1.3717,-3.288,-.8196; Optimization methiozolin CONF28 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: "/home/apulgar/almacen/pesticidas/gaussian_results/30_herbicides/methiozolin/gas/CONF28/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 1.3548 1.3576 1.4038 1.4661 1.4239 1.4284 1.2891 1.5298 1.5397 1.5153 1.5114 1.0958 1.0887 1.0962 1.0929 1.449 1.0924 1.0917 1.0926 1.3825 1.4265 1.5006 1.514 1.0897 1.0945 1.3947 1.3939 1.3667 1.0829 1.0923 1.0924 1.0933 1.0795 1.3841 1.3855 1.3929 1.081 1.3921 1.0819 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 91.4726 108.6647 114.7062 109.1406 102.7783 104.91 108.8339 111.0339 115.5609 112.663 99.8463 112.3074 112.4145 110.2266 113.6742 108.2715 109.5652 110.4345 111.3085 109.7235 107.8109 107.9413 113.0007 122.3037 124.6956 110.2335 110.6938 109.4589 108.6675 108.4953 109.2505 119.3235 111.3232 129.3276 111.7178 124.786 123.4866 112.2605 105.1922 110.7608 109.9421 109.7962 108.7488 121.6824 123.1008 115.12 113.907 122.9414 123.1513 111.006 110.5953 111.1684 109.2223 106.222 108.4934 111.5786 120.0701 128.3497 117.7919 118.4081 123.7964 118.0508 118.1477 123.798 118.3583 119.5977 122.0298 118.3297 119.5099 122.1551 120.5938 119.5645 119.8362 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -178.602 -0.2766 0.2465 -179.3341 15.0693 -24.7227 91.4608 -147.7346 146.1545 -92.8729 27.0067 -66.4959 173.964 56.6332 1.8662 -178.1811 23.4873 -93.2884 144.3133 -88.2212 155.0031 32.6048 141.8733 25.0977 -97.3007 -167.9184 70.6797 -46.6362 -57.5767 -178.9787 63.7054 73.839 -47.563 -164.8789 -56.4183 63.8392 -175.6801 -171.3907 -51.1332 69.3475 59.496 179.7535 -59.7658 -16.6888 163.3598 101.6392 -78.3122 -136.6003 43.4483 -159.9932 22.0236 19.9538 -158.0294 0.2356 -178.6636 178.348 -0.5511 -0.0519 -179.8633 178.864 -0.9474 41.005 162.4073 -77.003 -137.7688 -16.3665 104.2233 -73.9277 102.3199 42.7992 -140.9533 162.4027 -21.3498 -2.85 176.4468 -179.3785 -0.0817 3.2382 -176.0722 179.7117 0.4012 -0.1594 179.3778 179.6516 -0.8113 178.8418 0.1868 -0.4509 -179.106 -179.4799 -0.2935 -0.17 179.0163 0.6916 -178.4507 179.3121 0.1699 -0.3979 178.742 -179.5615 -0.4216 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00462 0.00582 0.00791 0.01015 0.01255 0.01376 0.01441 0.01563 0.01709 0.01725 0.01760 0.02074 0.02166 0.02299 0.02305 0.02450 0.02854 0.02899 0.03289 0.03370 0.03430 0.03535 0.04327 0.04416 0.04520 0.04592 0.04899 0.05276 0.05515 0.05568 0.05716 0.05909 0.06558 0.07739 0.08167 0.08851 0.09543 0.09997 0.10032 0.10497 0.10523 0.10736 0.10894 0.12060 0.12306 0.12532 0.13843 0.14200 0.14378 0.14583 0.14654 0.15127 0.16127 0.16151 0.16761 0.17764 0.18171 0.18277 0.18449 0.18683 0.19082 0.20071 0.20450 0.20788 0.22771 0.23555 0.23764 0.24226 0.24302 0.25534 0.26525 0.27531 0.27997 0.29271 0.30702 0.31252 0.31731 0.31946 0.32342 0.32490 0.32904 0.33174 0.33461 0.33575 0.33580 0.33671 0.34384 0.34451 0.34529 0.34919 0.35059 0.35415 0.35898 0.36015 0.36055 0.36392 0.36764 0.36808 0.37571 0.38792 0.40347 0.41765 0.43512 0.45210 0.47138 0.47290 0.47584 0.49726 0.52069 0.56323 1.02771 Angle between quadratic step and forces= 74.74 degrees. 1 2 0.00061471 0.00000017 0.00000008 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 3.31289 3.26339 2.56026 2.56550 2.65280 2.77044 2.69082 2.69931 2.43614 2.89100 2.90957 2.86353 2.85621 2.07079 2.05740 2.07151 2.06520 2.73827 2.06427 2.06308 2.06479 2.61252 2.69579 2.83569 2.86107 2.05920 2.06830 2.63551 2.63401 2.58274 2.04636 2.06407 2.06441 2.06611 2.03993 2.61563 2.61829 2.63212 2.04282 2.63062 2.04440 2.04514 1.59650 1.89656 2.00200 1.90486 1.79382 1.83103 1.89951 1.93791 2.01692 1.96634 1.74265 1.96013 1.96200 1.92382 1.98399 1.88969 1.91227 1.92745 1.94270 1.91504 1.88165 1.88393 1.97223 2.13460 2.17635 1.92394 1.93197 1.91042 1.89661 1.89360 1.90678 2.08259 1.94296 2.25719 1.94984 2.17793 2.15525 1.95931 1.83595 1.93314 1.91885 1.91630 1.89802 2.12376 2.14852 2.00922 1.98805 2.14573 2.14940 1.93742 1.93025 1.94025 1.90629 1.85392 1.89357 1.94741 2.09562 2.24012 2.05586 2.06661 2.16065 2.06038 2.06207 2.16068 2.06574 2.08737 2.12982 2.06524 2.08584 2.13201 2.10476 2.08679 2.09154 -3.11719 -0.00483 0.00430 -3.12997 0.26301 -0.43149 1.59629 -2.57846 2.55088 -1.62094 0.47136 -1.16057 3.03624 0.98844 0.03257 -3.10985 0.40993 -1.62819 2.51874 -1.53975 2.70532 0.56906 2.47616 0.43804 -1.69822 -2.93073 1.23359 -0.81396 -1.00490 -3.12377 1.11187 1.28873 -0.83013 -2.87768 -0.98469 1.11420 -3.06620 -2.99133 -0.89244 1.21034 1.03840 3.13729 -1.04311 -0.29128 2.85117 1.77394 -1.36681 -2.38413 0.75832 -2.79241 0.38438 0.34826 -2.75813 0.00411 -3.11827 3.11276 -0.00962 -0.00091 -3.13921 3.12177 -0.01653 0.71567 2.83454 -1.34396 -2.40452 -0.28565 1.81904 -1.29028 1.78582 0.74699 -2.46010 2.83446 -0.37262 -0.04974 3.07958 -3.13075 -0.00143 0.05652 -3.07304 3.13656 0.00700 -0.00278 3.13073 3.13551 -0.01416 3.12138 0.00326 -0.00787 -3.12599 -3.13251 -0.00512 -0.00297 3.12442 0.01207 -3.11455 3.12959 0.00296 -0.00694 3.11964 -3.13394 -0.00736 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00003 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 0.00001 -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 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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:2.24,1.0101,-1.6412;-.7921,-1.8994,-2.411;-1.45,-2.1814,2.2452;-1.5476,2.5737,1.0849;-2.9024,-.3595,-.5929;-.1867,2.2572,1.2204;-2.0816,1.8606,-.0794;-.8359,1.6348,-.9384;-2.6148,.5296,.4815;.2317,1.7142,.1286;-3.1688,2.7044,-.7135;1.5917,1.2397,-.0286;2.5119,.8812,.9389;-2.667,-1.7388,-.3058;-1.1978,-2.0383,-.0961;3.7356,.429,.3617;2.2624,.9302,2.4178;3.7421,.4433,-1.0049;-.2992,-2.0793,-1.1619;-.6295,-2.2164,1.1642;1.0625,-2.2784,-1.0136;.7252,-2.4132,1.3779;1.5715,-2.4387,.2729;-.6915,2.4297,-1.6787;-.8603,.6808,-1.4623;-3.5162,.7139,1.0775;-1.851,.1166,1.1451;-3.9431,2.9372,.021;-2.7571,3.6405,-1.0958;-3.6269,2.1498,-1.536;-3.0357,-2.2789,-1.1774;-3.2388,-2.0554,.5721;4.5806,.1014,.9545;1.2579,.5743,2.6574;2.9963,.3222,2.9517;2.3212,1.955,2.7943;4.541,.1615,-1.6739;1.6996,-2.2834,-1.887;1.0941,-2.5281,2.3884;2.6365,-2.5704,.4133; 0.3066961 0.2493485 0.1994770 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 -1461.40922978891 -1461.40922979 1 1.456718347083e+03 -7.938307096911e+03 2.767775138014e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323792057 LenY= 11323383097 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= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 1.39D-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= 2.76D-11 3.56D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 3.71D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 766 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.901 -26.769 178.345 -2.794 -0.563 213.014 423.099 -56.250 261.964 -15.608 7.874 404.747 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT40480.500S 2022-11-18T14:32:38.000 -88.88785 -24.70700 -24.70579 -19.16326 -19.13983 -14.36221 -10.28277 -10.28174 -10.24227 -10.24173 -10.22639 -10.22281 -10.21615 -10.21291 -10.20951 -10.20639 -10.19834 -10.19777 -10.19734 -10.18885 -10.18812 -10.17054 -10.16863 -7.97409 -5.93696 -5.93323 -5.93006 -1.24593 -1.24490 -1.09852 -1.04977 -0.90516 -0.89280 -0.86809 -0.82298 -0.79943 -0.77890 -0.77404 -0.74511 -0.72875 -0.71259 -0.68639 -0.67790 -0.64777 -0.63160 -0.61862 -0.59090 -0.57718 -0.57270 -0.54961 -0.52804 -0.51915 -0.51514 -0.50900 -0.50670 -0.49464 -0.48810 -0.48371 -0.47953 -0.47282 -0.45839 -0.45442 -0.44408 -0.43522 -0.43091 -0.42501 -0.41425 -0.40921 -0.40680 -0.39989 -0.39683 -0.39328 -0.38723 -0.38321 -0.37963 -0.37237 -0.36340 -0.36115 -0.35398 -0.34804 -0.33378 -0.30059 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2.45617 2.45940 2.47145 2.48244 2.49091 2.49584 2.50897 2.51401 2.52082 2.53325 2.54240 2.55098 2.55762 2.56460 2.58688 2.60117 2.62400 2.63798 2.64527 2.65788 2.66803 2.67653 2.69376 2.70082 2.70829 2.72338 2.73939 2.75292 2.76348 2.77220 2.77553 2.78236 2.79216 2.79694 2.80624 2.81247 2.82052 2.82980 2.83274 2.84481 2.86150 2.86936 2.88797 2.89406 2.92211 2.93457 2.94594 2.95375 2.96736 2.97222 2.98919 2.99578 3.02236 3.03405 3.05000 3.06089 3.07869 3.08654 3.09602 3.11787 3.13097 3.14857 3.16119 3.17251 3.19062 3.20722 3.22021 3.23270 3.23605 3.30094 3.30422 3.30644 3.33605 3.35264 3.38520 3.39682 3.42492 3.47764 3.55102 3.55898 3.58145 3.59001 3.63697 3.65296 3.76678 3.78797 3.78881 3.79022 3.80427 3.80841 3.81568 3.82567 3.83205 3.84376 3.87654 3.89002 3.94282 3.96550 3.97056 3.98321 4.01894 4.02658 4.07231 4.09240 4.10703 4.11531 4.12593 4.12789 4.14949 4.29533 4.31960 4.33238 4.34626 4.39999 4.48257 4.76530 4.81011 4.87644 4.88973 5.14539 5.15886 5.39496 5.45996 5.68672 5.78634 6.36365 6.39032 6.48165 6.49383 6.70972 6.78781 8.04898 17.35050 17.49744 17.55206 23.54979 23.66309 23.77710 23.82532 23.85713 23.86821 23.88522 23.94108 23.94820 23.96721 23.97255 24.00782 24.06253 24.07266 24.09088 24.14451 24.17185 35.58570 49.95609 49.95905 66.82106 66.82655 189.23099 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 0.186307 -0.140773 -0.147204 0.297981 -0.057833 -0.509178 -0.379486 -0.742349 -0.204493 0.639707 -0.338380 0.436911 -0.080386 -0.416466 0.792128 -0.112173 -0.513705 -0.493236 -0.327287 -0.647144 -0.215949 -0.056839 0.330220 0.183938 0.201698 0.169383 0.142211 0.166645 0.154694 0.163074 0.178755 0.156529 0.120668 0.165021 0.130407 0.183638 0.166718 0.142148 0.140385 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 0.186307 -0.140773 -0.147204 0.297981 -0.057833 -0.509178 -0.379486 -0.356714 0.107101 0.639707 0.146033 0.436911 -0.080386 -0.081182 0.792128 0.008495 -0.034638 -0.326518 -0.327287 -0.647144 -0.073801 0.083546 0.463933 0.00000 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/30_herbicides/methiozo #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 CONF28 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 2252.4575568870 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 -0.0531748614 0.000000 4.272201 0.000000 6.237430 4.710878 0.000000 4.921664 5.727256 4.895574 0.000000 5.423948 3.182790 3.671985 3.640680 0.000000 3.953809 5.552558 4.727271 1.403799 4.184534 0.000000 4.673167 4.608366 4.705362 1.466053 2.422093 2.331787 0.000000 3.216447 3.829015 5.007536 2.341344 2.892588 2.338604 1.529850 0.000000 5.320313 4.193896 3.437547 2.383593 1.423922 3.070225 1.539680 2.530200 0.000000 2.767895 4.533816 4.741617 2.195294 3.826621 1.289149 2.327171 1.511442 3.103225 0.000000 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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:2.24,1.0101,-1.6412;-.7921,-1.8994,-2.411;-1.45,-2.1814,2.2452;-1.5476,2.5737,1.0849;-2.9024,-.3595,-.5929;-.1867,2.2572,1.2204;-2.0816,1.8606,-.0794;-.8359,1.6348,-.9384;-2.6148,.5296,.4815;.2317,1.7142,.1286;-3.1688,2.7044,-.7135;1.5917,1.2397,-.0286;2.5119,.8812,.9389;-2.667,-1.7388,-.3058;-1.1978,-2.0383,-.0961;3.7356,.429,.3617;2.2624,.9302,2.4178;3.7421,.4433,-1.0049;-.2992,-2.0793,-1.1619;-.6295,-2.2164,1.1642;1.0625,-2.2784,-1.0136;.7252,-2.4132,1.3779;1.5715,-2.4387,.2729;-.6915,2.4297,-1.6787;-.8603,.6808,-1.4623;-3.5162,.7139,1.0775;-1.851,.1166,1.1451;-3.9431,2.9372,.021;-2.7571,3.6405,-1.0958;-3.6269,2.1498,-1.536;-3.0357,-2.2789,-1.1774;-3.2388,-2.0554,.5721;4.5806,.1014,.9545;1.2579,.5743,2.6574;2.9963,.3222,2.9517;2.3212,1.955,2.7943;4.541,.1615,-1.6739;1.6996,-2.2834,-1.887;1.0941,-2.5281,2.3884;2.6365,-2.5704,.4133; 0.3066961 0.2493485 0.1994770 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 -1461.40922978926 -1461.40922978908 0.000000000181 -1461.40922979 2 1.456718347284e+03 -7.938307092363e+03 2.767775133264e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323792057 LenY= 11323383097 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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2.73939 2.75292 2.76348 2.77220 2.77553 2.78236 2.79216 2.79694 2.80624 2.81247 2.82052 2.82980 2.83274 2.84481 2.86150 2.86936 2.88797 2.89406 2.92211 2.93457 2.94594 2.95375 2.96736 2.97222 2.98919 2.99578 3.02236 3.03405 3.05000 3.06089 3.07869 3.08654 3.09602 3.11787 3.13097 3.14857 3.16119 3.17251 3.19062 3.20722 3.22021 3.23270 3.23605 3.30094 3.30422 3.30644 3.33605 3.35264 3.38520 3.39682 3.42492 3.47764 3.55102 3.55898 3.58145 3.59001 3.63697 3.65296 3.76678 3.78797 3.78881 3.79022 3.80427 3.80841 3.81568 3.82567 3.83205 3.84376 3.87654 3.89002 3.94282 3.96550 3.97056 3.98321 4.01894 4.02658 4.07231 4.09240 4.10703 4.11531 4.12593 4.12789 4.14949 4.29533 4.31960 4.33238 4.34626 4.39999 4.48257 4.76530 4.81011 4.87644 4.88973 5.14539 5.15886 5.39496 5.45996 5.68672 5.78634 6.36365 6.39032 6.48165 6.49383 6.70972 6.78781 8.04898 17.35050 17.49744 17.55206 23.54979 23.66309 23.77710 23.82532 23.85713 23.86821 23.88522 23.94108 23.94820 23.96721 23.97255 24.00782 24.06253 24.07266 24.09088 24.14451 24.17185 35.58570 49.95609 49.95905 66.82106 66.82655 189.23099 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 0.186307 -0.140773 -0.147204 0.297981 -0.057833 -0.509179 -0.379486 -0.742349 -0.204493 0.639707 -0.338380 0.436911 -0.080386 -0.416466 0.792128 -0.112173 -0.513705 -0.493237 -0.327287 -0.647144 -0.215949 -0.056839 0.330220 0.183938 0.201698 0.169383 0.142211 0.166645 0.154695 0.163074 0.178755 0.156529 0.120668 0.165021 0.130407 0.183638 0.166718 0.142148 0.140385 0.133713 -0.00000 2.3392 -2.3761 -1.0199 3.4868 -128.9438 -147.5426 -145.4143 -4.6942 1.6181 -6.9419 11.6898 -6.9090 -4.7808 -4.6942 1.6181 -6.9419 -0.6715 -28.9825 -1.2285 -18.3130 -21.8383 1.3135 16.0620 -6.6684 -21.9182 5.9714 -3770.0283 -2972.4744 -1520.6438 -46.4262 -66.0990 19.6177 -44.2584 -0.8485 -13.1343 -1124.8152 -871.8507 -756.0011 11.1902 43.6350 -15.3541 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-11-18T00:00:00.000 0 Wavefunction methiozolin CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1461.4092298 RMSD=8.160e-09 Dipole=0.4280369,-1.015712,-0.8166823 Quadrupole=3.489319,2.8075183,-6.2968373,-6.7599205,-3.8760155,-2.639665 PG=C01 [X(C17H17F2N1O2S1)] 0 2.4631068984 0.637251891 -1.5936511123 0 -1.5342553527 -0.4099540369 -2.678156533 0 -2.1143117504 -2.0102482385 1.71444641 0 -0.2306867365 2.4933537063 2.0834583415 0 -2.7443684904 1.0919881242 -0.1463686332 0 0.873026951 1.6496513115 1.8818777916 0 -1.0491211898 2.4939543731 0.8671215074 0 -0.0404679809 2.1169873179 -0.2195956263 0 -2.0775268876 1.3682411083 1.0810515621 0 0.9914084413 1.4021647457 0.6222583243 0 -1.6969196164 3.8552443075 0.7140636736 0 2.0192550187 0.5252191442 0.0986322657 0 2.7300093287 -0.4722812149 0.7397905786 0 -3.1044860355 -0.2773359438 -0.3351392711 0 -1.893325678 -1.1741056566 -0.4804778755 0 3.6314506315 -1.1319129233 -0.1475258206 0 2.5674476321 -0.8464280048 2.1838611755 0 3.6036665638 -0.6484823723 -1.4255975034 0 -1.1272055829 -1.1871903545 -1.6457866861 0 -1.4168884106 -1.9827852779 0.5499990153 0 0.027109185 -1.9352696645 -1.7999369381 0 -0.2660076931 -2.7489046904 0.4591843756 0 0.458058276 -2.7150191681 -0.7292698419 0 0.4042608656 2.9970405099 -0.6976470822 0 -0.480208165 1.4926546262 -0.9955943356 0 -2.7993267616 1.6677495379 1.8497786774 0 -1.540340296 0.489942129 1.4475924441 0 -2.2790957083 4.0989856361 1.6056450241 0 -0.9400660987 4.6285106823 0.5687386815 0 -2.3697785411 3.8434396047 -0.1467369951 0 -3.6917366255 -0.2942608603 -1.2528837873 0 -3.7307656793 -0.6310638423 0.4898312235 0 4.276185747 -1.9440656001 0.164519604 0 1.5139972632 -0.8452603635 2.4724357884 0 2.9915816227 -1.8348962122 2.3748230529 0 3.0639099354 -0.1239052954 2.8372138934 0 4.1893625796 -0.9663997806 -2.274819491 0 0.5769590923 -1.8832289762 -2.7292098208 0 0.0491101559 -3.3399756203 1.3087376268 0 1.3717096327 -3.2880073532 -0.8196494792 Gaussian 16 18-Nov-2022 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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.24920639999976 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:2.4631,.6373,-1.5937;-1.5343,-.41,-2.6782;-2.1143,-2.0102,1.7144;-.2307,2.4934,2.0835;-2.7444,1.092,-.1464;.873,1.6497,1.8819;-1.0491,2.494,.8671;-.0405,2.117,-.2196;-2.0775,1.3682,1.0811;.9914,1.4022,.6223;-1.6969,3.8552,.7141;2.0193,.5252,.0986;2.73,-.4723,.7398;-3.1045,-.2773,-.3351;-1.8933,-1.1741,-.4805;3.6315,-1.1319,-.1475;2.5674,-.8464,2.1839;3.6037,-.6485,-1.4256;-1.1272,-1.1872,-1.6458;-1.4169,-1.9828,.55;.0271,-1.9353,-1.7999;-.266,-2.7489,.4592;.4581,-2.715,-.7293;.4043,2.997,-.6976;-.4802,1.4927,-.9956;-2.7993,1.6678,1.8498;-1.5403,.4899,1.4476;-2.2791,4.099,1.6056;-.9401,4.6285,.5687;-2.3698,3.8434,-.1467;-3.6917,-.2943,-1.2529;-3.7308,-.6311,.4898;4.2762,-1.9441,.1645;1.514,-.8453,2.4724;2.9916,-1.8349,2.3748;3.0639,-.1239,2.8372;4.1894,-.9664,-2.2748;.577,-1.8832,-2.7292;.0491,-3.34,1.3087;1.3717,-3.288,-.8196; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/30_herbicides/methiozo #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 CONF28 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 2252.4575568870 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 -0.0531748614 0.000000 4.272201 0.000000 6.237430 4.710878 0.000000 4.921664 5.727256 4.895574 0.000000 5.423948 3.182790 3.671985 3.640680 0.000000 3.953809 5.552558 4.727271 1.403799 4.184534 0.000000 4.673167 4.608366 4.705362 1.466053 2.422093 2.331787 0.000000 3.216447 3.829015 5.007536 2.341344 2.892588 2.338604 1.529850 0.000000 5.320313 4.193896 3.437547 2.383593 1.423922 3.070225 1.539680 2.530200 0.000000 2.767895 4.533816 4.741617 2.195294 3.826621 1.289149 2.327171 1.511442 3.103225 0.000000 5.743417 5.452113 5.964812 2.424835 3.077837 3.582325 1.515315 2.576255 2.542583 3.640486 0.000000 1.753105 4.605707 5.111343 3.588220 4.803474 2.399615 3.725779 2.622490 4.296447 1.449029 5.027701 0.000000 2.597547 5.465364 5.175205 4.400699 5.762033 3.042260 4.805892 3.911557 5.159107 2.559315 6.190787 1.382484 0.000000 5.780866 2.823640 2.860810 4.667447 1.428414 4.944598 3.653766 3.890288 2.401701 4.529203 4.490021 5.204323 5.935892 0.000000 4.847543 2.354283 2.359166 4.773719 2.443580 4.605110 3.997921 3.785820 2.989286 4.021801 5.172994 4.304807 4.832891 1.514011 0.000000 2.566369 5.797399 6.103458 5.747691 6.752541 4.411857 6.007011 4.903421 6.352369 3.739511 7.348850 2.325050 1.426549 6.792521 5.534961 0.000000 4.059777 6.376025 4.847030 4.358185 6.115784 3.031941 5.096227 4.621651 5.262769 3.158904 6.515432 2.555408 1.500584 6.232179 5.206205 2.578560 0.000000 1.726914 5.293774 6.664050 6.073456 6.705461 4.865923 6.064644 4.730960 6.528891 3.901636 7.277219 2.492230 2.341630 6.806332 5.602362 1.366728 3.760469 0.000000 4.027611 1.354833 3.597634 5.315771 3.171455 4.949042 4.457761 3.759336 3.856033 4.041944 5.596393 3.984414 4.591316 2.540722 1.394653 4.989253 5.332240 4.766533 0.000000 5.149194 3.592849 1.357605 4.877950 3.420725 4.495799 4.503001 4.392601 3.456564 4.154877 5.847044 4.277955 4.417511 2.557345 1.393857 5.166842 4.453734 5.557816 2.353373 0.000000 3.548874 2.352810 4.116090 5.895755 4.424892 5.207974 5.281051 4.350038 4.862383 4.235017 6.543892 3.691506 3.987006 3.834223 2.451206 4.045630 4.848664 3.819387 1.384134 2.758548 0.000000 4.809185 4.113642 2.353194 5.488241 4.611011 4.761171 5.316695 4.918182 4.540838 4.340399 6.762193 4.009029 3.773311 3.846630 2.451759 4.262973 3.823924 4.789421 2.758898 1.385537 2.418997 0.000000 4.000637 3.616739 3.617394 5.959275 5.008854 5.103003 5.652739 4.884320 5.136095 4.366039 7.063675 3.690786 3.514224 4.334670 2.822290 3.593754 4.053084 3.827571 2.384811 2.384978 1.392858 1.392064 0.000000 3.257341 4.391796 6.101995 2.896792 3.721156 2.947736 2.194064 1.095815 3.460640 2.151865 2.672901 3.058131 4.417185 4.812926 4.767025 5.269311 5.268275 4.904686 4.555452 5.447189 5.068034 5.899441 5.712401 0.000000 3.122898 2.749900 4.720693 3.247187 2.451151 3.183668 2.189971 1.088732 2.622854 2.188902 3.159928 2.894923 4.144639 3.233559 3.061675 4.951092 4.986828 4.631134 2.832477 3.917258 3.557387 4.489219 4.319235 1.770377 0.000000 6.372781 5.139986 3.743692 2.708162 2.078251 3.672539 2.170587 3.477848 1.096194 3.993371 2.700052 5.252677 6.032028 2.941147 3.785112 7.292615 5.935905 7.555881 4.813071 4.114240 5.855844 5.278096 6.039098 4.303413 3.674931 0.000000 5.029757 4.222754 2.579071 2.476525 2.086350 2.712540 2.143434 2.770633 1.092854 2.814796 3.447875 3.806791 4.434269 2.492669 2.571208 5.649977 4.381997 6.001003 3.542943 2.633495 4.345687 3.618149 4.359370 3.830022 2.845782 1.770319 0.000000 6.686373 6.263887 6.112424 2.646193 3.511134 4.001427 2.152761 3.503038 2.787973 4.351562 1.092363 5.789535 6.836470 4.857994 5.683856 8.085200 6.948412 8.144555 6.312077 6.232634 7.302657 7.229142 7.705485 3.704030 4.098220 2.498229 3.687267 0.000000 5.673417 6.023414 6.838466 2.712285 4.034089 3.726291 2.158068 2.781815 3.490793 3.760687 1.091736 5.080904 6.286238 5.437742 5.973267 7.388794 6.699718 7.243586 6.225875 6.628495 7.044804 7.408955 7.587293 2.464273 3.534431 3.723442 4.273226 1.774422 0.000000 5.977456 5.019715 6.147758 3.372272 2.776833 4.409509 2.143165 2.900282 2.778396 4.224779 1.092637 5.507668 6.739378 4.189998 5.051153 7.795440 7.197413 7.582539 5.394291 5.944606 6.470829 6.946366 7.165849 2.952150 3.133245 2.983993 3.804708 1.773237 1.781101 0.000000 6.234255 2.588342 3.773318 5.557053 2.010863 5.868781 4.387708 4.495950 3.288896 5.322205 5.006653 5.925670 6.726163 1.089681 2.145931 7.453358 7.161948 7.306039 2.743814 3.358040 4.101462 4.548854 4.832705 5.283763 3.684180 3.777882 3.540629 5.428384 5.926523 4.482376 0.000000 6.656845 3.861307 2.452500 4.955016 2.084859 5.323003 4.135130 4.655467 2.660819 5.143003 4.930900 5.878160 6.467558 1.094498 2.147692 7.406707 6.525612 7.580440 3.413014 2.680448 4.589729 4.060879 4.834803 5.627761 4.157258 2.828706 2.640440 5.072056 5.954608 4.720030 1.775392 0.000000 3.611318 6.647972 6.576102 6.609457 7.655224 5.238856 6.967680 5.939124 7.223647 4.711321 8.343380 3.345959 2.210825 7.583005 6.250738 1.082889 2.863972 2.158539 5.748627 5.706241 4.681220 4.622349 3.996414 6.336376 5.981655 8.120849 6.434489 9.031446 8.400681 8.818216 8.259460 8.120411 0.000000 4.430769 6.000828 3.885405 3.787026 5.361413 2.642761 4.505215 4.293985 4.442362 2.957562 5.957903 2.787193 2.149386 5.434648 4.520806 3.380825 1.092261 4.427200 4.904348 3.685080 4.653184 3.293245 3.855117 5.103353 4.633566 5.030674 3.487413 6.291617 6.293541 6.627797 6.425050 5.611073 3.763447 0.000000 4.705272 6.931541 5.151407 5.403855 6.915503 4.107717 6.110597 5.616201 6.134313 4.189360 7.557636 3.420030 2.144405 6.850688 5.696640 2.695526 1.092440 4.028079 5.792170 4.773517 5.121210 3.888055 4.102286 6.283464 5.872447 6.788138 5.177156 7.973872 7.777880 8.206458 7.758902 7.084657 2.558821 1.781057 0.000000 4.535735 7.186394 5.624311 4.274641 6.642007 2.976262 5.258467 4.899270 5.634268 3.395612 6.557964 3.002082 2.152217 6.938045 6.056747 3.201071 1.093336 4.328750 6.228428 5.363240 5.831498 4.861481 5.120951 5.413804 5.464838 6.209879 4.848399 6.920786 6.615381 7.359943 7.899157 7.206596 3.453388 1.748040 1.773845 0.000000 2.452682 5.764730 7.532607 7.106428 7.539489 5.926208 7.020510 5.623405 7.482401 4.922405 8.174961 3.545076 3.385519 7.578746 6.345227 2.205457 4.746034 1.079486 5.358202 6.359457 4.299834 5.522900 4.401025 5.702923 5.430309 8.531872 6.986185 9.086093 8.105547 8.407474 7.975453 8.395485 2.629400 5.450568 4.879359 5.301823 0.000000 3.346621 2.574951 5.196648 6.555039 5.153077 5.816445 5.893850 4.762469 5.668902 4.711467 7.068008 3.984662 4.319764 4.675843 3.414961 4.069335 5.401413 3.519228 2.135990 3.839082 1.081014 3.409669 2.169279 5.289055 3.939494 6.706407 5.249817 7.920537 7.455239 6.938816 4.788123 5.521470 4.696983 5.386329 5.646582 6.345488 3.754531 0.000000 5.483574 5.194940 2.571608 5.891198 5.437201 5.089568 5.952804 5.667651 5.171241 4.883347 7.427883 4.503949 3.966685 4.693321 3.415456 4.453022 3.650431 5.230258 3.840237 2.137008 3.411384 1.081852 2.170549 6.656537 5.380004 5.786504 4.148964 7.800439 8.063674 7.718218 5.461888 4.721893 4.596299 3.118283 3.472743 4.665658 5.968034 4.325015 0.000000 4.147033 4.492424 4.495181 6.664821 6.048121 5.650434 6.491279 5.618565 6.098405 4.921528 7.924317 3.975331 3.493586 5.416200 3.904366 3.194828 4.051194 3.509401 3.367568 3.369840 2.144484 2.146664 1.082240 6.360241 5.129843 7.005920 5.281413 8.589418 8.363204 8.081403 5.898194 5.899944 3.348246 4.101839 3.865252 5.123254 3.930210 2.500290 2.506392 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:2.24,1.0101,-1.6412;-.7921,-1.8994,-2.411;-1.45,-2.1814,2.2452;-1.5476,2.5737,1.0849;-2.9024,-.3595,-.5929;-.1867,2.2572,1.2204;-2.0816,1.8606,-.0794;-.8359,1.6348,-.9384;-2.6148,.5296,.4815;.2317,1.7142,.1286;-3.1688,2.7044,-.7135;1.5917,1.2397,-.0286;2.5119,.8812,.9389;-2.667,-1.7388,-.3058;-1.1978,-2.0383,-.0961;3.7356,.429,.3617;2.2624,.9302,2.4178;3.7421,.4433,-1.0049;-.2992,-2.0793,-1.1619;-.6295,-2.2164,1.1642;1.0625,-2.2784,-1.0136;.7252,-2.4132,1.3779;1.5715,-2.4387,.2729;-.6915,2.4297,-1.6787;-.8603,.6808,-1.4623;-3.5162,.7139,1.0775;-1.851,.1166,1.1451;-3.9431,2.9372,.021;-2.7571,3.6405,-1.0958;-3.6269,2.1498,-1.536;-3.0357,-2.2789,-1.1774;-3.2388,-2.0554,.5721;4.5806,.1014,.9545;1.2579,.5743,2.6574;2.9963,.3222,2.9517;2.3212,1.955,2.7943;4.541,.1615,-1.6739;1.6996,-2.2834,-1.887;1.0941,-2.5281,2.3884;2.6365,-2.5704,.4133; 0.3066961 0.2493485 0.1994770 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 -1461.40922978926 -1461.40922978906 0.000000000208 -1461.40922979 2 1.456718347285e+03 -7.938307092363e+03 2.767775133264e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323792057 LenY= 11323383097 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 4.1894 295.95 0.1705 0.000 88 89 0.63644 88 90 0.28815 -1461.25527193 2 Singlet-A 4.3136 287.43 0.0680 0.000 88 89 -0.27994 88 90 0.64463 3 Singlet-A 4.7101 263.23 0.0024 0.000 88 91 0.70372 4 Singlet-A 4.8531 255.48 0.0321 0.000 87 89 0.67808 88 95 -0.11900 5 Singlet-A 5.1107 242.60 0.0026 0.000 83 91 0.10202 84 91 -0.11655 85 91 0.15580 86 89 0.45402 86 90 0.16154 87 90 -0.42432 88 95 -0.10648 6 Singlet-A 5.1349 241.45 0.0047 0.000 86 89 -0.14978 88 92 -0.39317 88 93 0.51567 88 97 0.11237 7 Singlet-A 5.1654 240.03 0.0214 0.000 82 89 0.10008 85 91 -0.12394 86 89 0.46023 86 90 -0.11548 87 90 0.42111 88 93 0.17157 8 Singlet-A 5.2117 237.89 0.0073 0.000 82 89 -0.16456 83 89 -0.18053 85 89 0.63837 9 Singlet-A 5.2889 234.42 0.0125 0.000 83 89 -0.23150 84 89 -0.34281 85 89 -0.17054 88 92 0.41271 88 93 0.25018 88 95 -0.11988 10 Singlet-A 5.3384 232.25 0.0039 0.000 83 89 0.10037 84 89 0.39567 86 90 0.13016 88 92 0.37662 88 93 0.27729 88 95 0.24987 PT18254.600S 2022-11-18T15:11:50.000 -88.88785 -24.70700 -24.70579 -19.16326 -19.13983 -14.36221 -10.28277 -10.28174 -10.24227 -10.24173 -10.22639 -10.22281 -10.21615 -10.21291 -10.20951 -10.20639 -10.19834 -10.19777 -10.19734 -10.18885 -10.18812 -10.17054 -10.16863 -7.97409 -5.93696 -5.93323 -5.93006 -1.24593 -1.24490 -1.09852 -1.04977 -0.90516 -0.89280 -0.86809 -0.82298 -0.79943 -0.77890 -0.77404 -0.74511 -0.72875 -0.71259 -0.68639 -0.67790 -0.64777 -0.63160 -0.61862 -0.59090 -0.57718 -0.57270 -0.54961 -0.52804 -0.51915 -0.51514 -0.50900 -0.50670 -0.49464 -0.48810 -0.48371 -0.47953 -0.47282 -0.45839 -0.45442 -0.44408 -0.43522 -0.43091 -0.42501 -0.41425 -0.40921 -0.40680 -0.39989 -0.39683 -0.39328 -0.38723 -0.38321 -0.37963 -0.37237 -0.36340 -0.36115 -0.35398 -0.34804 -0.33378 -0.30059 -0.28445 -0.27804 -0.27400 -0.27167 -0.25819 -0.22387 -0.05824 -0.04274 -0.02731 -0.00696 -0.00388 -0.00004 0.00500 0.01240 0.01794 0.02091 0.02358 0.03044 0.03379 0.03614 0.04118 0.04661 0.04735 0.04998 0.05463 0.05698 0.06248 0.06390 0.07183 0.07411 0.07771 0.08027 0.08106 0.08568 0.08907 0.09400 0.09808 0.10105 0.10503 0.10834 0.11232 0.11428 0.11986 0.12144 0.12701 0.12865 0.13085 0.13546 0.13721 0.13932 0.14334 0.14519 0.14673 0.15345 0.15565 0.15684 0.16133 0.16388 0.16872 0.17162 0.17511 0.17769 0.17852 0.18164 0.18313 0.18601 0.18763 0.18936 0.19277 0.19355 0.19634 0.19717 0.19970 0.20342 0.20600 0.20837 0.21153 0.21454 0.21809 0.22239 0.22556 0.22729 0.22821 0.23477 0.23816 0.23919 0.24310 0.24407 0.24747 0.24853 0.25271 0.25624 0.26098 0.26174 0.26636 0.26832 0.27124 0.27143 0.27702 0.27985 0.28549 0.28749 0.28903 0.29171 0.29833 0.29986 0.30309 0.30522 0.31393 0.31727 0.31848 0.32164 0.32911 0.33168 0.33608 0.34300 0.34854 0.35481 0.36127 0.36462 0.36815 0.37002 0.37507 0.37967 0.38269 0.39044 0.39416 0.39509 0.39974 0.40814 0.41650 0.41737 0.42392 0.43041 0.43682 0.44065 0.44524 0.44741 0.45908 0.46724 0.47673 0.48158 0.48594 0.49219 0.51024 0.51417 0.52030 0.52922 0.53013 0.53895 0.54414 0.54874 0.55704 0.56421 0.57128 0.57269 0.58063 0.58453 0.59127 0.59461 0.60265 0.60402 0.61160 0.61450 0.61994 0.62099 0.62437 0.63358 0.64421 0.65202 0.65499 0.66340 0.66464 0.66796 0.67216 0.68040 0.68409 0.68954 0.69418 0.69756 0.69827 0.70165 0.70871 0.71089 0.71800 0.72553 0.72756 0.72915 0.73748 0.74111 0.74269 0.75258 0.75551 0.75763 0.76419 0.76811 0.77376 0.78016 0.78498 0.79452 0.79520 0.80770 0.81413 0.82354 0.82860 0.84025 0.84305 0.85824 0.86224 0.87599 0.87912 0.88416 0.89535 0.89774 0.91014 0.91794 0.92724 0.93354 0.94599 0.95350 0.95738 0.97254 0.97636 0.98288 0.99603 1.00114 1.00422 1.01391 1.03003 1.03313 1.04697 1.05010 1.05504 1.06055 1.07475 1.08178 1.08978 1.10155 1.10620 1.11461 1.13089 1.13900 1.15805 1.16527 1.17970 1.19621 1.20761 1.21664 1.22859 1.23390 1.24782 1.26827 1.27967 1.28541 1.30730 1.31489 1.33171 1.33866 1.35883 1.37241 1.37504 1.39615 1.41449 1.41777 1.42493 1.43823 1.44517 1.46080 1.47267 1.47430 1.48753 1.49053 1.49675 1.50264 1.50412 1.51307 1.51731 1.52170 1.52873 1.53778 1.54593 1.55156 1.55512 1.56097 1.56505 1.57189 1.58124 1.58328 1.59611 1.59679 1.61062 1.61683 1.62662 1.63803 1.64133 1.64644 1.65991 1.66189 1.67126 1.67882 1.69123 1.69827 1.70722 1.71082 1.71755 1.72176 1.73126 1.74243 1.75118 1.75424 1.76466 1.77273 1.78030 1.78681 1.79753 1.80458 1.80583 1.82297 1.83035 1.83818 1.84786 1.85343 1.86216 1.86697 1.87523 1.88748 1.88933 1.89956 1.91025 1.92123 1.92727 1.94206 1.94610 1.96041 1.96150 1.96962 1.98031 1.98781 2.00535 2.01064 2.01551 2.02311 2.03937 2.04269 2.06489 2.07465 2.07672 2.08685 2.10231 2.11394 2.13417 2.14538 2.15989 2.16427 2.17247 2.18793 2.19441 2.19587 2.21198 2.21905 2.23234 2.26267 2.26989 2.29551 2.30141 2.30836 2.31871 2.33935 2.34315 2.36952 2.39027 2.39317 2.41618 2.45617 2.45940 2.47145 2.48244 2.49091 2.49584 2.50897 2.51401 2.52082 2.53325 2.54240 2.55098 2.55762 2.56460 2.58688 2.60117 2.62400 2.63798 2.64527 2.65788 2.66803 2.67653 2.69376 2.70082 2.70829 2.72338 2.73939 2.75292 2.76348 2.77220 2.77553 2.78236 2.79216 2.79694 2.80624 2.81247 2.82052 2.82980 2.83274 2.84481 2.86150 2.86936 2.88797 2.89406 2.92211 2.93457 2.94594 2.95375 2.96736 2.97222 2.98919 2.99578 3.02236 3.03405 3.05000 3.06089 3.07869 3.08654 3.09602 3.11787 3.13097 3.14857 3.16119 3.17251 3.19062 3.20722 3.22021 3.23270 3.23605 3.30094 3.30422 3.30644 3.33605 3.35264 3.38520 3.39682 3.42492 3.47764 3.55102 3.55898 3.58145 3.59001 3.63697 3.65296 3.76678 3.78797 3.78881 3.79022 3.80427 3.80841 3.81568 3.82567 3.83205 3.84376 3.87654 3.89002 3.94282 3.96550 3.97056 3.98321 4.01894 4.02658 4.07231 4.09240 4.10703 4.11531 4.12593 4.12789 4.14949 4.29533 4.31960 4.33238 4.34626 4.39999 4.48257 4.76530 4.81011 4.87644 4.88973 5.14539 5.15886 5.39496 5.45996 5.68672 5.78634 6.36365 6.39032 6.48165 6.49383 6.70972 6.78781 8.04898 17.35050 17.49744 17.55206 23.54979 23.66309 23.77710 23.82532 23.85713 23.86821 23.88522 23.94108 23.94820 23.96721 23.97255 24.00782 24.06253 24.07266 24.09088 24.14451 24.17185 35.58570 49.95609 49.95905 66.82106 66.82655 189.23099 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 0.186307 -0.140773 -0.147204 0.297981 -0.057833 -0.509179 -0.379486 -0.742349 -0.204493 0.639707 -0.338380 0.436911 -0.080386 -0.416466 0.792128 -0.112173 -0.513705 -0.493237 -0.327287 -0.647144 -0.215949 -0.056839 0.330220 0.183938 0.201698 0.169383 0.142211 0.166645 0.154695 0.163074 0.178755 0.156529 0.120668 0.165021 0.130407 0.183638 0.166718 0.142148 0.140385 0.133713 -0.00000 2.3392 -2.3761 -1.0199 3.4868 -128.9438 -147.5426 -145.4143 -4.6942 1.6181 -6.9419 11.6898 -6.9090 -4.7808 -4.6942 1.6181 -6.9419 -0.6715 -28.9825 -1.2285 -18.3130 -21.8383 1.3135 16.0620 -6.6684 -21.9182 5.9714 -3770.0283 -2972.4744 -1520.6438 -46.4262 -66.0990 19.6177 -44.2584 -0.8485 -13.1343 -1124.8152 -871.8507 -756.0011 11.1902 43.6350 -15.3541 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-11-18T00:00:00.000 0 Electronic spectrum methiozolinCONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1461.4092298 RMSD=8.156e-09 PG=C01 [X(C17H17F2N1O2S1)] 0 2.4631068984 0.637251891 -1.5936511123 0 -1.5342553527 -0.4099540369 -2.678156533 0 -2.1143117504 -2.0102482385 1.71444641 0 -0.2306867365 2.4933537063 2.0834583415 0 -2.7443684904 1.0919881242 -0.1463686332 0 0.873026951 1.6496513115 1.8818777916 0 -1.0491211898 2.4939543731 0.8671215074 0 -0.0404679809 2.1169873179 -0.2195956263 0 -2.0775268876 1.3682411083 1.0810515621 0 0.9914084413 1.4021647457 0.6222583243 0 -1.6969196164 3.8552443075 0.7140636736 0 2.0192550187 0.5252191442 0.0986322657 0 2.7300093287 -0.4722812149 0.7397905786 0 -3.1044860355 -0.2773359438 -0.3351392711 0 -1.893325678 -1.1741056566 -0.4804778755 0 3.6314506315 -1.1319129233 -0.1475258206 0 2.5674476321 -0.8464280048 2.1838611755 0 3.6036665638 -0.6484823723 -1.4255975034 0 -1.1272055829 -1.1871903545 -1.6457866861 0 -1.4168884106 -1.9827852779 0.5499990153 0 0.027109185 -1.9352696645 -1.7999369381 0 -0.2660076931 -2.7489046904 0.4591843756 0 0.458058276 -2.7150191681 -0.7292698419 0 0.4042608656 2.9970405099 -0.6976470822 0 -0.480208165 1.4926546262 -0.9955943356 0 -2.7993267616 1.6677495379 1.8497786774 0 -1.540340296 0.489942129 1.4475924441 0 -2.2790957083 4.0989856361 1.6056450241 0 -0.9400660987 4.6285106823 0.5687386815 0 -2.3697785411 3.8434396047 -0.1467369951 0 -3.6917366255 -0.2942608603 -1.2528837873 0 -3.7307656793 -0.6310638423 0.4898312235 0 4.276185747 -1.9440656001 0.164519604 0 1.5139972632 -0.8452603635 2.4724357884 0 2.9915816227 -1.8348962122 2.3748230529 0 3.0639099354 -0.1239052954 2.8372138934 0 4.1893625796 -0.9663997806 -2.274819491 0 0.5769590923 -1.8832289762 -2.7292098208 0 0.0491101559 -3.3399756203 1.3087376268 0 1.3717096327 -3.2880073532 -0.8196494792 Gaussian 16 18-Nov-2022 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.24920639999976 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:2.4631,.6373,-1.5937;-1.5343,-.41,-2.6782;-2.1143,-2.0102,1.7144;-.2307,2.4934,2.0835;-2.7444,1.092,-.1464;.873,1.6497,1.8819;-1.0491,2.494,.8671;-.0405,2.117,-.2196;-2.0775,1.3682,1.0811;.9914,1.4022,.6223;-1.6969,3.8552,.7141;2.0193,.5252,.0986;2.73,-.4723,.7398;-3.1045,-.2773,-.3351;-1.8933,-1.1741,-.4805;3.6315,-1.1319,-.1475;2.5674,-.8464,2.1839;3.6037,-.6485,-1.4256;-1.1272,-1.1872,-1.6458;-1.4169,-1.9828,.55;.0271,-1.9353,-1.7999;-.266,-2.7489,.4592;.4581,-2.715,-.7293;.4043,2.997,-.6976;-.4802,1.4927,-.9956;-2.7993,1.6678,1.8498;-1.5403,.4899,1.4476;-2.2791,4.099,1.6056;-.9401,4.6285,.5687;-2.3698,3.8434,-.1467;-3.6917,-.2943,-1.2529;-3.7308,-.6311,.4898;4.2762,-1.9441,.1645;1.514,-.8453,2.4724;2.9916,-1.8349,2.3748;3.0639,-.1239,2.8372;4.1894,-.9664,-2.2748;.577,-1.8832,-2.7292;.0491,-3.34,1.3087;1.3717,-3.288,-.8196; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/30_herbicides/methiozo #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 CONF28 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 2252.4575568870 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 -0.0531748614 0.000000 4.272201 0.000000 6.237430 4.710878 0.000000 4.921664 5.727256 4.895574 0.000000 5.423948 3.182790 3.671985 3.640680 0.000000 3.953809 5.552558 4.727271 1.403799 4.184534 0.000000 4.673167 4.608366 4.705362 1.466053 2.422093 2.331787 0.000000 3.216447 3.829015 5.007536 2.341344 2.892588 2.338604 1.529850 0.000000 5.320313 4.193896 3.437547 2.383593 1.423922 3.070225 1.539680 2.530200 0.000000 2.767895 4.533816 4.741617 2.195294 3.826621 1.289149 2.327171 1.511442 3.103225 0.000000 5.743417 5.452113 5.964812 2.424835 3.077837 3.582325 1.515315 2.576255 2.542583 3.640486 0.000000 1.753105 4.605707 5.111343 3.588220 4.803474 2.399615 3.725779 2.622490 4.296447 1.449029 5.027701 0.000000 2.597547 5.465364 5.175205 4.400699 5.762033 3.042260 4.805892 3.911557 5.159107 2.559315 6.190787 1.382484 0.000000 5.780866 2.823640 2.860810 4.667447 1.428414 4.944598 3.653766 3.890288 2.401701 4.529203 4.490021 5.204323 5.935892 0.000000 4.847543 2.354283 2.359166 4.773719 2.443580 4.605110 3.997921 3.785820 2.989286 4.021801 5.172994 4.304807 4.832891 1.514011 0.000000 2.566369 5.797399 6.103458 5.747691 6.752541 4.411857 6.007011 4.903421 6.352369 3.739511 7.348850 2.325050 1.426549 6.792521 5.534961 0.000000 4.059777 6.376025 4.847030 4.358185 6.115784 3.031941 5.096227 4.621651 5.262769 3.158904 6.515432 2.555408 1.500584 6.232179 5.206205 2.578560 0.000000 1.726914 5.293774 6.664050 6.073456 6.705461 4.865923 6.064644 4.730960 6.528891 3.901636 7.277219 2.492230 2.341630 6.806332 5.602362 1.366728 3.760469 0.000000 4.027611 1.354833 3.597634 5.315771 3.171455 4.949042 4.457761 3.759336 3.856033 4.041944 5.596393 3.984414 4.591316 2.540722 1.394653 4.989253 5.332240 4.766533 0.000000 5.149194 3.592849 1.357605 4.877950 3.420725 4.495799 4.503001 4.392601 3.456564 4.154877 5.847044 4.277955 4.417511 2.557345 1.393857 5.166842 4.453734 5.557816 2.353373 0.000000 3.548874 2.352810 4.116090 5.895755 4.424892 5.207974 5.281051 4.350038 4.862383 4.235017 6.543892 3.691506 3.987006 3.834223 2.451206 4.045630 4.848664 3.819387 1.384134 2.758548 0.000000 4.809185 4.113642 2.353194 5.488241 4.611011 4.761171 5.316695 4.918182 4.540838 4.340399 6.762193 4.009029 3.773311 3.846630 2.451759 4.262973 3.823924 4.789421 2.758898 1.385537 2.418997 0.000000 4.000637 3.616739 3.617394 5.959275 5.008854 5.103003 5.652739 4.884320 5.136095 4.366039 7.063675 3.690786 3.514224 4.334670 2.822290 3.593754 4.053084 3.827571 2.384811 2.384978 1.392858 1.392064 0.000000 3.257341 4.391796 6.101995 2.896792 3.721156 2.947736 2.194064 1.095815 3.460640 2.151865 2.672901 3.058131 4.417185 4.812926 4.767025 5.269311 5.268275 4.904686 4.555452 5.447189 5.068034 5.899441 5.712401 0.000000 3.122898 2.749900 4.720693 3.247187 2.451151 3.183668 2.189971 1.088732 2.622854 2.188902 3.159928 2.894923 4.144639 3.233559 3.061675 4.951092 4.986828 4.631134 2.832477 3.917258 3.557387 4.489219 4.319235 1.770377 0.000000 6.372781 5.139986 3.743692 2.708162 2.078251 3.672539 2.170587 3.477848 1.096194 3.993371 2.700052 5.252677 6.032028 2.941147 3.785112 7.292615 5.935905 7.555881 4.813071 4.114240 5.855844 5.278096 6.039098 4.303413 3.674931 0.000000 5.029757 4.222754 2.579071 2.476525 2.086350 2.712540 2.143434 2.770633 1.092854 2.814796 3.447875 3.806791 4.434269 2.492669 2.571208 5.649977 4.381997 6.001003 3.542943 2.633495 4.345687 3.618149 4.359370 3.830022 2.845782 1.770319 0.000000 6.686373 6.263887 6.112424 2.646193 3.511134 4.001427 2.152761 3.503038 2.787973 4.351562 1.092363 5.789535 6.836470 4.857994 5.683856 8.085200 6.948412 8.144555 6.312077 6.232634 7.302657 7.229142 7.705485 3.704030 4.098220 2.498229 3.687267 0.000000 5.673417 6.023414 6.838466 2.712285 4.034089 3.726291 2.158068 2.781815 3.490793 3.760687 1.091736 5.080904 6.286238 5.437742 5.973267 7.388794 6.699718 7.243586 6.225875 6.628495 7.044804 7.408955 7.587293 2.464273 3.534431 3.723442 4.273226 1.774422 0.000000 5.977456 5.019715 6.147758 3.372272 2.776833 4.409509 2.143165 2.900282 2.778396 4.224779 1.092637 5.507668 6.739378 4.189998 5.051153 7.795440 7.197413 7.582539 5.394291 5.944606 6.470829 6.946366 7.165849 2.952150 3.133245 2.983993 3.804708 1.773237 1.781101 0.000000 6.234255 2.588342 3.773318 5.557053 2.010863 5.868781 4.387708 4.495950 3.288896 5.322205 5.006653 5.925670 6.726163 1.089681 2.145931 7.453358 7.161948 7.306039 2.743814 3.358040 4.101462 4.548854 4.832705 5.283763 3.684180 3.777882 3.540629 5.428384 5.926523 4.482376 0.000000 6.656845 3.861307 2.452500 4.955016 2.084859 5.323003 4.135130 4.655467 2.660819 5.143003 4.930900 5.878160 6.467558 1.094498 2.147692 7.406707 6.525612 7.580440 3.413014 2.680448 4.589729 4.060879 4.834803 5.627761 4.157258 2.828706 2.640440 5.072056 5.954608 4.720030 1.775392 0.000000 3.611318 6.647972 6.576102 6.609457 7.655224 5.238856 6.967680 5.939124 7.223647 4.711321 8.343380 3.345959 2.210825 7.583005 6.250738 1.082889 2.863972 2.158539 5.748627 5.706241 4.681220 4.622349 3.996414 6.336376 5.981655 8.120849 6.434489 9.031446 8.400681 8.818216 8.259460 8.120411 0.000000 4.430769 6.000828 3.885405 3.787026 5.361413 2.642761 4.505215 4.293985 4.442362 2.957562 5.957903 2.787193 2.149386 5.434648 4.520806 3.380825 1.092261 4.427200 4.904348 3.685080 4.653184 3.293245 3.855117 5.103353 4.633566 5.030674 3.487413 6.291617 6.293541 6.627797 6.425050 5.611073 3.763447 0.000000 4.705272 6.931541 5.151407 5.403855 6.915503 4.107717 6.110597 5.616201 6.134313 4.189360 7.557636 3.420030 2.144405 6.850688 5.696640 2.695526 1.092440 4.028079 5.792170 4.773517 5.121210 3.888055 4.102286 6.283464 5.872447 6.788138 5.177156 7.973872 7.777880 8.206458 7.758902 7.084657 2.558821 1.781057 0.000000 4.535735 7.186394 5.624311 4.274641 6.642007 2.976262 5.258467 4.899270 5.634268 3.395612 6.557964 3.002082 2.152217 6.938045 6.056747 3.201071 1.093336 4.328750 6.228428 5.363240 5.831498 4.861481 5.120951 5.413804 5.464838 6.209879 4.848399 6.920786 6.615381 7.359943 7.899157 7.206596 3.453388 1.748040 1.773845 0.000000 2.452682 5.764730 7.532607 7.106428 7.539489 5.926208 7.020510 5.623405 7.482401 4.922405 8.174961 3.545076 3.385519 7.578746 6.345227 2.205457 4.746034 1.079486 5.358202 6.359457 4.299834 5.522900 4.401025 5.702923 5.430309 8.531872 6.986185 9.086093 8.105547 8.407474 7.975453 8.395485 2.629400 5.450568 4.879359 5.301823 0.000000 3.346621 2.574951 5.196648 6.555039 5.153077 5.816445 5.893850 4.762469 5.668902 4.711467 7.068008 3.984662 4.319764 4.675843 3.414961 4.069335 5.401413 3.519228 2.135990 3.839082 1.081014 3.409669 2.169279 5.289055 3.939494 6.706407 5.249817 7.920537 7.455239 6.938816 4.788123 5.521470 4.696983 5.386329 5.646582 6.345488 3.754531 0.000000 5.483574 5.194940 2.571608 5.891198 5.437201 5.089568 5.952804 5.667651 5.171241 4.883347 7.427883 4.503949 3.966685 4.693321 3.415456 4.453022 3.650431 5.230258 3.840237 2.137008 3.411384 1.081852 2.170549 6.656537 5.380004 5.786504 4.148964 7.800439 8.063674 7.718218 5.461888 4.721893 4.596299 3.118283 3.472743 4.665658 5.968034 4.325015 0.000000 4.147033 4.492424 4.495181 6.664821 6.048121 5.650434 6.491279 5.618565 6.098405 4.921528 7.924317 3.975331 3.493586 5.416200 3.904366 3.194828 4.051194 3.509401 3.367568 3.369840 2.144484 2.146664 1.082240 6.360241 5.129843 7.005920 5.281413 8.589418 8.363204 8.081403 5.898194 5.899944 3.348246 4.101839 3.865252 5.123254 3.930210 2.500290 2.506392 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:2.24,1.0101,-1.6412;-.7921,-1.8994,-2.411;-1.45,-2.1814,2.2452;-1.5476,2.5737,1.0849;-2.9024,-.3595,-.5929;-.1867,2.2572,1.2204;-2.0816,1.8606,-.0794;-.8359,1.6348,-.9384;-2.6148,.5296,.4815;.2317,1.7142,.1286;-3.1688,2.7044,-.7135;1.5917,1.2397,-.0286;2.5119,.8812,.9389;-2.667,-1.7388,-.3058;-1.1978,-2.0383,-.0961;3.7356,.429,.3617;2.2624,.9302,2.4178;3.7421,.4433,-1.0049;-.2992,-2.0793,-1.1619;-.6295,-2.2164,1.1642;1.0625,-2.2784,-1.0136;.7252,-2.4132,1.3779;1.5715,-2.4387,.2729;-.6915,2.4297,-1.6787;-.8603,.6808,-1.4623;-3.5162,.7139,1.0775;-1.851,.1166,1.1451;-3.9431,2.9372,.021;-2.7571,3.6405,-1.0958;-3.6269,2.1498,-1.536;-3.0357,-2.2789,-1.1774;-3.2388,-2.0554,.5721;4.5806,.1014,.9545;1.2579,.5743,2.6574;2.9963,.3222,2.9517;2.3212,1.955,2.7943;4.541,.1615,-1.6739;1.6996,-2.2834,-1.887;1.0941,-2.5281,2.3884;2.6365,-2.5704,.4133; 0.3066961 0.2493485 0.1994770 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 1183 1183 1183 1183 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1461.41370644242 -1461.48964619621 -0.075939753794 -1461.48950213305 0.000144063163 -1461.49015510132 -0.000652968273 -1461.49024387977 -0.000088778446 -1461.49025574953 -0.000011869759 -1461.49025720840 -0.000001458868 -1461.49025733448 -0.000000126081 -1461.49025735177 -0.000000017295 -1461.49025735309 -0.000000001317 -1461.49025735353 -0.000000000442 -1461.49025735328 0.000000000252 -1461.49025735 12 1.456327836655e+03 -7.938459495558e+03 2.768237019524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321739541 LenY= 11320307929 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. PT17940.500S 2022-11-18T15:49:15.000 -88.88555 -24.70616 -24.70512 -19.16288 -19.13967 -14.36084 -10.27936 -10.27835 -10.24016 -10.23900 -10.22382 -10.22039 -10.21367 -10.21017 -10.20610 -10.20350 -10.19618 -10.19509 -10.19410 -10.18655 -10.18627 -10.16888 -10.16722 -7.97019 -5.93281 -5.92938 -5.92694 -1.24230 -1.24142 -1.09395 -1.04670 -0.90105 -0.88913 -0.86433 -0.82048 -0.79628 -0.77614 -0.77087 -0.74214 -0.72601 -0.71108 -0.68417 -0.67567 -0.64502 -0.62888 -0.61606 -0.58851 -0.57500 -0.57042 -0.54700 -0.52605 -0.51696 -0.51318 -0.50638 -0.50461 -0.49322 -0.48634 -0.48223 -0.47835 -0.47088 -0.45692 -0.45268 -0.44224 -0.43349 -0.43004 -0.42309 -0.41213 -0.40827 -0.40559 -0.39868 -0.39481 -0.39133 -0.38577 -0.38163 -0.37774 -0.37113 -0.36203 -0.35981 -0.35167 -0.34680 -0.33328 -0.29964 -0.28345 -0.27700 -0.27298 -0.27002 -0.25664 -0.22320 -0.05776 -0.04142 -0.02573 -0.00799 -0.00526 -0.00083 0.00371 0.01095 0.01638 0.01964 0.02227 0.02893 0.03190 0.03470 0.03965 0.04457 0.04559 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0.44797 0.45340 0.45692 0.45977 0.46244 0.46476 0.46968 0.47151 0.47693 0.48179 0.48574 0.49135 0.49534 0.49767 0.50355 0.50406 0.50574 0.51084 0.51753 0.52031 0.52460 0.52492 0.52934 0.53195 0.53760 0.53806 0.54666 0.55078 0.55533 0.55882 0.56074 0.56147 0.56517 0.56903 0.57097 0.57581 0.57968 0.58369 0.58566 0.59030 0.59174 0.59579 0.59826 0.60149 0.60639 0.60977 0.61193 0.61830 0.61971 0.62603 0.62906 0.63400 0.63609 0.64292 0.64859 0.64995 0.65073 0.65410 0.65880 0.66990 0.67500 0.67602 0.68054 0.68360 0.68638 0.68987 0.69478 0.69790 0.70001 0.70408 0.71668 0.71820 0.72456 0.72779 0.73603 0.74076 0.74659 0.74835 0.75046 0.75639 0.76411 0.76463 0.76922 0.77020 0.77579 0.78335 0.78904 0.80058 0.80355 0.81117 0.81340 0.81464 0.82220 0.82559 0.83220 0.83809 0.84254 0.85062 0.85099 0.85707 0.85994 0.86339 0.86985 0.87373 0.87896 0.88544 0.88840 0.89652 0.90398 0.90944 0.91378 0.92359 0.93319 0.93485 0.93693 0.94400 0.94910 0.95847 0.96595 0.96869 0.97292 0.97718 0.98288 0.98686 0.99448 0.99606 1.00486 1.01552 1.01959 1.02249 1.02716 1.03772 1.04786 1.05146 1.05320 1.05948 1.06938 1.07453 1.08398 1.08731 1.09079 1.10156 1.10212 1.10447 1.11474 1.12313 1.12797 1.13504 1.13616 1.13862 1.14610 1.14888 1.15303 1.15486 1.15984 1.16385 1.17381 1.18048 1.18080 1.18726 1.19006 1.19706 1.19956 1.20478 1.20906 1.21504 1.21804 1.22501 1.22718 1.23025 1.23646 1.24301 1.24656 1.24992 1.25508 1.25825 1.26206 1.26537 1.27167 1.27655 1.28091 1.28675 1.29417 1.29515 1.30024 1.30280 1.30954 1.31662 1.31778 1.32361 1.32743 1.33660 1.34091 1.34810 1.35013 1.35304 1.35552 1.36020 1.36817 1.37240 1.37633 1.37727 1.38222 1.39206 1.39463 1.40093 1.40940 1.41544 1.42401 1.42652 1.42730 1.43425 1.43488 1.43956 1.44452 1.44933 1.45671 1.45997 1.46266 1.46695 1.47036 1.47523 1.48293 1.48844 1.49111 1.50022 1.50490 1.51003 1.51773 1.51874 1.52625 1.53132 1.53297 1.54465 1.54937 1.55211 1.56011 1.56352 1.56917 1.57307 1.57804 1.58255 1.58500 1.59215 1.60377 1.60807 1.60882 1.61591 1.61894 1.62743 1.63703 1.64150 1.65312 1.65940 1.66116 1.67073 1.67747 1.68636 1.69121 1.69952 1.70321 1.71322 1.71960 1.73201 1.73541 1.74369 1.75466 1.75498 1.76001 1.76357 1.76605 1.79110 1.79790 1.80814 1.81801 1.83120 1.83333 1.83861 1.85070 1.85692 1.85889 1.87803 1.88072 1.88781 1.89722 1.89886 1.91453 1.92278 1.92782 1.93252 1.94286 1.94352 1.95444 1.95823 1.96551 1.97676 1.98353 1.99534 1.99966 2.00805 2.01578 2.02102 2.03204 2.03736 2.04356 2.05677 2.06348 2.07816 2.08001 2.08710 2.09110 2.09716 2.10485 2.10962 2.11711 2.12905 2.13863 2.14712 2.15339 2.15989 2.16548 2.18006 2.18211 2.19227 2.20651 2.21368 2.21969 2.23102 2.23805 2.26348 2.26561 2.27491 2.27826 2.28850 2.30773 2.31177 2.31654 2.32313 2.34172 2.35082 2.36239 2.38136 2.39532 2.40609 2.41241 2.41544 2.41687 2.44055 2.45236 2.46303 2.46834 2.48233 2.48878 2.49959 2.51824 2.53643 2.55454 2.57148 2.57809 2.59073 2.59991 2.61734 2.61839 2.63233 2.66268 2.66723 2.69181 2.69935 2.71526 2.72420 2.74172 2.75554 2.76377 2.77635 2.78676 2.79790 2.80525 2.81725 2.82461 2.82832 2.84899 2.85134 2.86992 2.87180 2.87740 2.87895 2.88547 2.89005 2.90252 2.91190 2.91715 2.91815 2.93267 2.93542 2.94472 2.95544 2.96649 2.97424 2.97847 2.98233 2.98988 3.00361 3.00969 3.01623 3.01637 3.03038 3.03125 3.04266 3.04336 3.07247 3.07704 3.08419 3.09399 3.09702 3.10574 3.11681 3.12544 3.13889 3.14604 3.14775 3.15932 3.16531 3.17041 3.18485 3.18960 3.19699 3.20376 3.20574 3.21075 3.22470 3.23129 3.23509 3.24762 3.25401 3.25821 3.26346 3.26911 3.27606 3.28042 3.28290 3.29522 3.29726 3.30104 3.30657 3.31635 3.32455 3.32876 3.33580 3.33635 3.34714 3.35144 3.35484 3.36142 3.37686 3.39029 3.39283 3.39858 3.40733 3.41279 3.42248 3.43004 3.43407 3.44065 3.45401 3.45904 3.46725 3.47705 3.47781 3.48955 3.50458 3.50965 3.52180 3.52680 3.53000 3.53717 3.54829 3.55337 3.56348 3.56762 3.57514 3.58454 3.59550 3.61050 3.61494 3.62976 3.63553 3.64849 3.65807 3.66952 3.67629 3.69839 3.72096 3.72927 3.73120 3.73679 3.74581 3.75473 3.76999 3.77823 3.78883 3.79393 3.81150 3.82810 3.84153 3.85429 3.87117 3.87802 3.89016 3.90480 3.90650 3.91566 3.92097 3.93406 3.95263 3.96066 3.97730 3.99523 4.00059 4.01831 4.04621 4.04754 4.06596 4.08342 4.09980 4.11947 4.12211 4.13782 4.17745 4.18748 4.19316 4.21641 4.22072 4.22305 4.24058 4.25232 4.25821 4.26335 4.27292 4.27946 4.28456 4.29299 4.30629 4.31671 4.32672 4.33447 4.33889 4.34791 4.35171 4.35925 4.36219 4.37195 4.37376 4.38558 4.39895 4.40867 4.41725 4.42404 4.43026 4.43974 4.44252 4.45321 4.45686 4.46409 4.46727 4.47962 4.48111 4.49240 4.49903 4.50549 4.51095 4.53445 4.53574 4.54527 4.56981 4.58517 4.59644 4.61043 4.61961 4.62494 4.63201 4.63933 4.64691 4.65188 4.67840 4.68725 4.70472 4.70884 4.71907 4.73751 4.73774 4.74776 4.75311 4.77082 4.78506 4.79112 4.79964 4.80400 4.81386 4.83080 4.83754 4.84315 4.85611 4.85896 4.86632 4.87908 4.88591 4.89486 4.94908 4.97275 4.99185 5.00574 5.01597 5.04806 5.07179 5.10415 5.11122 5.18206 5.19905 5.23874 5.26175 5.27890 5.31169 5.32219 5.37822 5.38908 5.39670 5.41300 5.44555 5.48718 5.51416 5.51947 5.53892 5.59622 5.60187 5.61674 5.65634 5.66847 5.69371 5.72285 5.74840 5.76356 5.77281 5.77866 5.81897 5.82333 5.83992 5.84171 5.85554 5.87286 5.88539 5.90341 5.92244 5.92964 5.94355 5.95279 6.03443 6.06609 6.12014 6.12941 6.16553 6.23796 6.31899 6.39631 6.48192 6.49388 6.52198 6.58443 6.62368 6.63472 6.65518 6.65933 6.67767 6.73284 6.74800 6.75537 6.76842 6.87445 6.90142 6.91119 6.93495 6.94696 6.96484 6.98818 7.10519 7.13736 7.14749 7.16751 7.18158 7.18626 7.22933 7.23710 7.25818 7.26400 7.27497 7.27771 7.29082 7.29801 7.30008 7.30521 7.31942 7.32809 7.34040 7.34377 7.37289 7.39264 7.40094 7.41766 7.43297 7.46163 7.47267 7.48362 7.49371 7.49903 7.51459 7.52202 7.54243 7.55670 7.56393 7.57562 7.57963 7.60457 7.62407 7.62867 7.64071 7.65924 7.67321 7.69467 7.70278 7.74026 7.74189 7.75748 7.77061 7.77316 7.80982 7.82685 7.83759 7.84755 7.88326 7.91591 7.96263 7.97474 7.98495 8.01833 8.03878 8.07187 8.08740 8.09838 8.11548 8.12571 8.12834 8.17078 8.19437 8.21648 8.25503 8.29256 8.33013 8.33691 8.34215 8.37813 8.41671 8.43270 8.45029 8.48695 8.53240 8.56069 8.62381 8.71334 8.75147 8.78017 8.88049 8.96290 9.00448 9.35529 10.36715 10.56371 10.59571 11.04839 11.26030 14.46720 14.49018 14.50963 14.53272 14.57306 14.63394 14.92948 14.96539 15.09819 15.15470 17.50963 17.98367 18.01859 19.35167 19.35825 19.36869 19.38529 19.40567 19.41394 19.49254 19.49806 19.74381 19.76560 24.08800 24.12504 24.31584 24.42143 24.44696 24.45382 24.52055 24.56821 24.77645 24.95694 25.00693 25.12929 25.38141 25.42859 25.44920 25.55660 25.79620 36.28413 50.29666 50.35079 67.04063 67.05101 189.68194 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 -0.353128 -0.517902 -0.529245 -0.507900 -0.657249 -0.692717 0.255371 -0.466069 0.099442 0.445291 -0.218210 1.214979 0.028640 0.030231 1.076978 -0.398126 -0.271885 -0.561282 -0.025122 -0.124899 -0.384469 -0.472471 0.414766 0.144868 0.217806 0.129776 0.163879 0.148970 0.152328 0.155169 0.152953 0.149636 0.138425 0.174422 0.131720 0.170249 0.162442 0.153428 0.154663 0.114240 -0.00000 2.1764 -2.2612 -0.9893 3.2906 -128.7975 -146.8930 -144.6281 -4.5000 1.6487 -6.6309 11.3087 -6.7868 -4.5219 -4.5000 1.6487 -6.6309 -1.9183 -27.7957 -1.5079 -18.4767 -20.9290 1.2732 14.0539 -7.0127 -20.8115 5.7972 -3768.9821 -2960.6618 -1513.4607 -43.1074 -64.5603 20.6565 -41.5674 -2.3134 -11.9265 -1122.6310 -871.1615 -751.7097 11.6854 40.7085 -13.6222 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-11-18T00:00:00.000 0 Single Point methiozolin CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1461.4902574 RMSD=8.952e-09 Dipole=0.3894096,-0.9564616,-0.7807719 Quadrupole=3.3901971,2.628312,-6.0185091,-6.5770063,-3.6734072,-2.5813185 PG=C01 [X(C17H17F2N1O2S1)] 0 2.4631068984 0.637251891 -1.5936511123 0 -1.5342553527 -0.4099540369 -2.678156533 0 -2.1143117504 -2.0102482385 1.71444641 0 -0.2306867365 2.4933537063 2.0834583415 0 -2.7443684904 1.0919881242 -0.1463686332 0 0.873026951 1.6496513115 1.8818777916 0 -1.0491211898 2.4939543731 0.8671215074 0 -0.0404679809 2.1169873179 -0.2195956263 0 -2.0775268876 1.3682411083 1.0810515621 0 0.9914084413 1.4021647457 0.6222583243 0 -1.6969196164 3.8552443075 0.7140636736 0 2.0192550187 0.5252191442 0.0986322657 0 2.7300093287 -0.4722812149 0.7397905786 0 -3.1044860355 -0.2773359438 -0.3351392711 0 -1.893325678 -1.1741056566 -0.4804778755 0 3.6314506315 -1.1319129233 -0.1475258206 0 2.5674476321 -0.8464280048 2.1838611755 0 3.6036665638 -0.6484823723 -1.4255975034 0 -1.1272055829 -1.1871903545 -1.6457866861 0 -1.4168884106 -1.9827852779 0.5499990153 0 0.027109185 -1.9352696645 -1.7999369381 0 -0.2660076931 -2.7489046904 0.4591843756 0 0.458058276 -2.7150191681 -0.7292698419 0 0.4042608656 2.9970405099 -0.6976470822 0 -0.480208165 1.4926546262 -0.9955943356 0 -2.7993267616 1.6677495379 1.8497786774 0 -1.540340296 0.489942129 1.4475924441 0 -2.2790957083 4.0989856361 1.6056450241 0 -0.9400660987 4.6285106823 0.5687386815 0 -2.3697785411 3.8434396047 -0.1467369951 0 -3.6917366255 -0.2942608603 -1.2528837873 0 -3.7307656793 -0.6310638423 0.4898312235 0 4.276185747 -1.9440656001 0.164519604 0 1.5139972632 -0.8452603635 2.4724357884 0 2.9915816227 -1.8348962122 2.3748230529 0 3.0639099354 -0.1239052954 2.8372138934 0 4.1893625796 -0.9663997806 -2.274819491 0 0.5769590923 -1.8832289762 -2.7292098208 0 0.0491101559 -3.3399756203 1.3087376268 0 1.3717096327 -3.2880073532 -0.8196494792