Gaussian 16 GINC-VELLON APULGAR Optimization bentazon CONF1 water EM64L-G16RevC.01 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 63 63 432 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C10H12N2O3S)] C1[X(C10H12N2O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 228.1835999999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8998,-1.1773,-.189;-.6958,-1.3395,-1.6125;-1.9667,-1.9109,.449;-.0707,2.4872,-.0753;-1.0474,.4554,.1524;.4816,-1.4767,.6567;-2.4166,1.0454,.1983;.0616,1.2824,.0038;1.3961,.6506,.0096;1.5897,-.6888,.355;-3.1359,.7288,1.499;-3.2408,.7239,-1.0389;2.5124,1.4437,-.2674;2.8721,-1.2185,.4412;3.7865,.9207,-.1885;3.962,-.4117,.1755;-2.2235,2.1142,.1866;.6458,-2.4608,.8577;-2.5,.9276,2.3609;-4.0067,1.3796,1.5756;-3.4894,-.2974,1.5552;-3.5454,-.3207,-1.094;-2.7103,.9853,-1.954;-4.1525,1.3196,-1.0064;2.3738,2.4809,-.5391;3.005,-2.2581,.7124;4.6426,1.5443,-.4048;4.9581,-.8281,.2435; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5011670/Gau-5265.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5011670/" chk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bentazon CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 5 6 8 7 8 10 18 11 12 17 9 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.4472 1.4434 1.6745 1.6472 1.2147 1.4916 1.3914 1.3927 1.0177 1.5197 1.521 1.0862 1.4765 1.3967 1.397 1.3902 1.0893 1.0897 1.0869 1.0895 1.0896 1.0896 1.3796 1.0811 1.3818 1.0825 1.3923 1.081 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 7 1 1 10 5 5 5 11 11 12 4 4 5 8 8 10 6 6 9 7 7 7 19 19 20 7 7 7 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 6 5 6 6 7 8 8 10 18 18 11 12 17 12 17 17 5 9 9 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 118.8175 108.7975 111.496 109.8946 107.4904 98.4238 118.22 119.1772 119.9877 116.946 114.3592 117.4809 112.2377 112.8786 103.0457 113.3089 107.3584 107.1887 120.6469 121.5386 117.7542 122.4469 118.5875 118.8636 119.0694 120.3261 120.569 111.2749 108.2986 113.2545 107.5756 108.7418 107.473 113.2845 111.632 108.2756 108.882 106.9676 107.5361 120.7569 119.4743 119.7672 119.5499 119.6519 120.7979 119.6116 120.0816 120.3065 120.6394 119.3048 120.0532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 8 8 8 1 1 7 7 1 1 18 18 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 5 5 8 8 13 13 8 8 10 10 6 6 9 9 9 9 25 25 10 10 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 7 8 10 18 10 18 10 18 11 12 17 11 12 17 4 9 4 9 9 14 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 6 14 6 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 93.5502 -68.1286 -38.1072 160.214 -150.2366 48.0845 58.9393 -84.0378 -169.204 47.819 -55.1659 161.857 78.2686 -51.2638 -166.5429 -120.2056 110.262 -5.0171 162.1388 -20.6434 0.789 178.0068 35.0709 -147.0868 176.8791 -5.2787 48.0463 166.0853 -74.8158 177.3555 -64.6055 54.4934 -64.4924 53.5466 172.6456 70.8306 -52.514 -170.6991 -58.1516 178.5039 60.3188 -176.4021 60.2533 -57.9318 167.3524 -8.9302 -9.8391 173.8782 2.5155 -175.3213 178.7883 0.9515 175.7402 -3.7939 -0.678 179.7879 -178.1474 2.0527 -0.3378 179.8623 -0.2053 -179.9819 179.3274 -0.4492 -0.5665 -179.9806 179.2311 -0.183 0.8385 -179.7517 -179.3854 0.0243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 A 432 A 686 448 1338.6758064915 28 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= 432 RedAO= T EigKep= 1.35D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.20D-07 NBFU= 431 Berny optimization. local minimum Step number 15 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00336 0.00485 0.00556 0.00981 0.01304 0.01801 0.01832 0.02061 0.02218 0.02231 0.02257 0.02270 0.02281 0.02302 0.02532 0.04233 0.04522 0.04800 0.05431 0.05528 0.05899 0.05911 0.06274 0.10144 0.11444 0.12332 0.14685 0.15342 0.15515 0.15776 0.15975 0.15999 0.16001 0.16002 0.16012 0.16023 0.16059 0.16562 0.18566 0.20321 0.21686 0.22000 0.22718 0.23372 0.24737 0.24950 0.26964 0.29457 0.30341 0.30777 0.32977 0.34533 0.34846 0.34854 0.34885 0.35050 0.35232 0.35286 0.35693 0.35798 0.35879 0.35892 0.36114 0.36853 0.38473 0.41907 0.43128 0.44406 0.44910 0.46303 0.46737 0.48041 0.48683 0.50587 0.75905 0.98173 0.99112 -2.19771588e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.76456 2.75131 3.20739 3.15273 2.31712 2.85630 2.65513 2.66468 1.92727 2.88388 2.88779 2.05398 2.79922 2.65382 2.65101 2.63579 2.06404 2.06553 2.06014 2.06368 2.06307 2.06425 2.61949 2.04526 2.62470 2.04813 2.64412 2.04642 2.04780 2.05507 1.90715 1.95761 1.91950 1.87781 1.71656 2.06314 2.09516 2.09458 2.03193 1.95179 2.03324 1.93872 1.96427 1.78401 1.98449 1.89546 1.88385 2.09482 2.12713 2.06055 2.13787 2.07078 2.07367 2.07897 2.09617 2.10719 1.93252 1.89429 1.95368 1.88979 1.90121 1.89083 1.96159 1.94046 1.88689 1.90452 1.87788 1.89008 2.10631 2.07107 2.10581 2.08473 2.08375 2.11471 2.08915 2.09581 2.09822 2.10519 2.08241 2.09552 1.61467 -1.26507 -0.66622 2.73723 -2.62507 0.77838 1.04020 -1.35725 -2.95601 0.92973 -0.96404 2.92169 1.40938 -0.83846 -2.85492 -1.99398 2.04136 0.02491 2.90345 -0.27715 0.02845 3.13104 0.66087 -2.52479 3.02347 -0.16220 0.90589 2.97792 -1.21921 -3.14031 -1.06828 1.01777 -1.04286 1.02917 3.11522 1.22675 -0.91398 -2.98645 -0.99704 -3.13777 1.07294 -3.10103 1.04143 -1.03105 2.88890 -0.20758 -0.21293 2.97378 0.01504 -3.08220 3.11144 0.01421 3.08810 -0.04973 -0.01006 3.13529 -3.10144 0.04245 -0.00464 3.13925 -0.00354 3.13821 3.13421 -0.00722 -0.00930 -3.13935 3.12995 -0.00009 0.01341 -3.13982 -3.12834 0.00161 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 -0.00018 -0.00021 -0.00002 0.00051 -0.00011 0.00001 0.00044 0.00028 0.00004 0.00010 0.00002 -0.00001 0.00018 0.00008 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00007 0.00003 0.00001 0.00005 -0.00001 0.00004 0.00002 -0.00000 0.00000 0.00001 0.00003 0.00044 -0.00023 -0.00009 0.00014 -0.00037 -0.00016 -0.00087 -0.00024 -0.00048 -0.00041 -0.00075 0.00035 -0.00007 -0.00013 -0.00015 -0.00025 0.00025 0.00012 0.00013 -0.00028 0.00019 -0.00014 -0.00004 0.00034 -0.00030 -0.00003 0.00014 -0.00026 0.00024 -0.00005 -0.00002 -0.00007 -0.00025 -0.00001 0.00021 -0.00007 0.00007 0.00007 0.00006 -0.00000 -0.00006 0.00006 -0.00002 -0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00076 0.00457 -0.00107 0.00426 -0.00104 0.00430 -0.00052 0.00169 -0.00053 0.00167 -0.00074 0.00146 -0.00274 -0.00276 -0.00294 -0.00817 -0.00819 -0.00838 -0.00472 -0.00563 0.00070 -0.00021 -0.00107 -0.00100 -0.00323 -0.00315 -0.00171 -0.00184 -0.00196 -0.00164 -0.00177 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-0.00003 0.00002 0.00001 -0.00003 0.00067 -0.00471 0.00097 -0.00441 0.00095 -0.00443 0.00054 -0.00165 0.00057 -0.00162 0.00076 -0.00143 0.00299 0.00305 0.00322 0.00847 0.00853 0.00870 0.00488 0.00577 -0.00058 0.00031 0.00116 0.00107 0.00330 0.00320 0.00183 0.00198 0.00210 0.00173 0.00187 0.00199 0.00171 0.00186 0.00198 0.00033 0.00005 0.00026 0.00067 0.00039 0.00060 0.00039 0.00011 0.00032 -0.00271 -0.00252 -0.00362 -0.00343 0.00012 0.00021 -0.00007 0.00002 -0.00009 -0.00015 0.00009 0.00004 0.00003 0.00002 -0.00007 -0.00009 -0.00015 -0.00012 -0.00009 -0.00006 0.00002 0.00003 0.00003 0.00004 0.00009 0.00008 0.00006 0.00005 -0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00010 -0.00014 -0.00011 -0.00015 -0.00009 -0.00013 0.00003 0.00004 0.00004 0.00005 0.00002 0.00003 0.00025 0.00029 0.00028 0.00030 0.00034 0.00033 0.00017 0.00015 0.00013 0.00011 0.00009 0.00007 0.00007 0.00005 0.00012 0.00014 0.00014 0.00009 0.00010 0.00011 0.00012 0.00013 0.00014 0.00004 0.00003 0.00004 0.00009 0.00008 0.00009 0.00005 0.00004 0.00005 -0.00007 -0.00011 -0.00005 -0.00009 -0.00007 -0.00005 -0.00003 -0.00001 0.00004 0.00004 0.00000 -0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 2.76453 2.75131 3.20742 3.15274 2.31711 2.85630 2.65512 2.66468 1.92727 2.88388 2.88780 2.05398 2.79924 2.65382 2.65101 2.63578 2.06404 2.06552 2.06014 2.06368 2.06307 2.06425 2.61950 2.04526 2.62471 2.04813 2.64411 2.04642 2.04780 2.05508 1.90716 1.95762 1.91948 1.87781 1.71655 2.06312 2.09521 2.09456 2.03194 1.95178 2.03323 1.93868 1.96428 1.78402 1.98448 1.89549 1.88386 2.09480 2.12715 2.06055 2.13787 2.07079 2.07367 2.07896 2.09617 2.10719 1.93251 1.89430 1.95365 1.88980 1.90121 1.89085 1.96159 1.94046 1.88687 1.90452 1.87790 1.89008 2.10631 2.07107 2.10580 2.08472 2.08376 2.11470 2.08915 2.09581 2.09822 2.10519 2.08241 2.09553 1.61457 -1.26521 -0.66633 2.73708 -2.62517 0.77824 1.04023 -1.35721 -2.95597 0.92978 -0.96402 2.92172 1.40963 -0.83817 -2.85464 -1.99368 2.04170 0.02523 2.90362 -0.27700 0.02858 3.13114 0.66095 -2.52473 3.02354 -0.16215 0.90601 2.97806 -1.21907 -3.14023 -1.06818 1.01787 -1.04275 1.02930 3.11535 1.22678 -0.91395 -2.98642 -0.99695 -3.13769 1.07303 -3.10099 1.04147 -1.03100 2.88883 -0.20769 -0.21297 2.97369 0.01497 -3.08225 3.11142 0.01420 3.08814 -0.04969 -0.01006 3.13529 -3.10141 0.04247 -0.00463 3.13925 -0.00354 3.13821 3.13422 -0.00722 -0.00931 -3.13934 3.12996 -0.00008 0.01341 -3.13982 -3.12834 0.00161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.000949 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.084243e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 5 6 8 7 8 10 18 11 12 17 9 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.4629 1.4559 1.6973 1.6684 1.2262 1.5115 1.405 1.4101 1.0199 1.5261 1.5282 1.0869 1.4813 1.4043 1.4029 1.3948 1.0922 1.093 1.0902 1.0921 1.0917 1.0924 1.3862 1.0823 1.3889 1.0838 1.3992 1.0829 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 7 1 1 10 5 5 5 11 11 12 4 4 5 8 8 10 6 6 9 7 7 7 19 19 20 7 7 7 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 6 5 6 6 7 8 8 10 18 18 11 12 17 12 17 17 5 9 9 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 117.7468 109.2719 112.1628 109.9793 107.5908 98.3516 118.2095 120.0441 120.0104 116.4208 111.8294 116.4958 111.0802 112.5447 102.2165 113.7029 108.6017 107.9367 120.0246 121.8753 118.0609 122.4911 118.6468 118.8128 119.1162 120.1018 120.7331 110.7251 108.5351 111.9377 108.277 108.9315 108.3368 112.3908 111.1799 108.111 109.121 107.5947 108.2936 120.6825 118.6633 120.6538 119.446 119.3901 121.1637 119.6995 120.0813 120.2192 120.6185 119.3135 120.0646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 8 8 8 1 1 7 7 1 1 18 18 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 5 5 8 8 13 13 8 8 10 10 6 6 9 9 9 9 25 25 10 10 26 26 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 8 7 8 7 8 10 18 10 18 10 18 11 12 17 11 12 17 4 9 4 9 9 14 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 6 14 6 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 92.5135 -72.4832 -38.1717 156.8316 -150.4057 44.5976 59.5991 -77.7648 -169.3666 53.2695 -55.2355 167.4006 80.7515 -48.0404 -163.5748 -114.2466 116.9615 1.4271 166.3554 -15.8794 1.6301 179.3952 37.865 -144.66 173.2319 -9.2931 51.9037 170.6225 -69.8559 -179.9266 -61.2079 58.3138 -59.7516 58.9672 178.4888 70.2874 -52.367 -171.1111 -57.1264 -179.7808 61.4751 -177.6762 59.6694 -59.0747 165.5217 -11.8935 -12.1997 170.3851 0.8614 -176.5972 178.2725 0.8139 176.9352 -2.8493 -0.5766 179.6389 -177.6992 2.4322 -0.2656 179.8658 -0.203 179.8062 179.5773 -0.4135 -0.5331 -179.8712 179.3331 -0.005 0.7684 -179.8984 -179.2408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0318629622 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8998,-1.1773,-.189;-.6958,-1.3395,-1.6125;-1.9667,-1.9109,.449;-.0707,2.4872,-.0753;-1.0474,.4554,.1524;.4816,-1.4767,.6568;-2.4166,1.0454,.1983;.0616,1.2824,.0038;1.3961,.6506,.0096;1.5897,-.6888,.355;-3.1359,.7289,1.499;-3.2408,.7239,-1.0389;2.5124,1.4437,-.2674;2.8721,-1.2185,.4412;3.7865,.9207,-.1885;3.962,-.4117,.1755;-2.2235,2.1142,.1866;.6458,-2.4608,.8577;-2.5,.9276,2.3609;-4.0067,1.3795,1.5756;-3.4894,-.2974,1.5552;-3.5454,-.3207,-1.0941;-2.7103,.9853,-1.954;-4.1525,1.3196,-1.0064;2.3738,2.4809,-.5391;3.005,-2.2581,.7124;4.6426,1.5443,-.4048;4.9581,-.8281,.2435; 0.000000 1.447246 0.000000 1.443383 2.488312 0.000000 3.758863 4.171035 4.817986 0.000000 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5.074692 6.121371 4.972819 5.083908 3.671370 6.542888 4.255855 2.782011 2.395175 7.309751 7.392204 2.395832 1.381849 1.392315 0.000000 3.567518 4.183154 4.041809 2.200519 2.033757 4.520332 1.086218 2.438639 3.908332 4.735550 2.115266 2.114223 4.804574 6.093973 6.138846 6.681337 0.000000 2.265349 3.026428 2.700816 5.085953 3.445053 1.017726 4.701716 3.883525 3.311084 2.069687 4.988626 5.370779 4.471598 2.583212 4.732166 3.957442 5.441881 0.000000 3.673251 4.917607 3.463593 3.777445 2.685222 4.192212 2.167366 3.499066 4.559067 4.833390 1.089328 3.485548 5.683119 6.095058 6.783783 6.951745 2.492414 4.861772 0.000000 4.393580 5.340331 4.032060 4.409600 3.411288 5.398802 2.130009 4.362431 5.672217 6.089908 1.089737 2.802147 6.774851 7.440003 8.003540 8.286635 2.376737 6.075289 1.758146 0.000000 3.243798 4.350248 2.479032 4.701105 2.915108 4.238740 2.189757 4.184742 5.211156 5.233616 1.086871 2.798947 6.509575 6.523626 7.580474 7.578912 3.048200 4.718774 1.768826 1.755011 0.000000 2.924384 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5.054703 3.828865 3.158294 2.656435 0.000000 3.292879 3.058232 3.780747 3.746028 2.740462 4.804569 2.175464 3.508736 4.632644 5.182365 3.502203 1.091729 5.593907 6.472526 6.797588 7.174857 2.477490 5.526975 4.326299 3.789945 3.826714 1.779188 0.000000 4.189055 4.413067 4.150471 4.453441 3.446672 5.693820 2.136892 4.408771 5.742655 6.277559 2.793069 1.092355 6.779256 7.648295 8.056956 8.433747 2.427871 6.398676 3.781846 2.588360 3.164812 1.762669 1.770244 0.000000 4.955180 5.102395 6.289979 2.499471 4.039787 4.566826 5.069572 2.655918 2.143816 3.392181 6.092704 5.977266 1.082306 3.875697 2.150043 3.395679 4.658817 5.430320 5.788822 6.826858 6.725785 6.635184 5.588640 6.716009 0.000000 4.154810 4.458549 5.018987 5.735955 4.936217 2.648670 6.419385 4.672903 3.409012 2.145668 6.924558 7.153173 3.877216 1.083823 3.410561 2.159123 6.877931 2.368152 6.677621 8.009112 6.785801 7.049101 7.074469 8.207927 4.959399 0.000000 6.215167 6.247952 7.556890 4.852343 5.848279 5.279838 7.146627 4.624384 3.404373 3.870199 8.059571 8.020206 2.144526 3.401830 1.082917 2.157719 6.940050 5.813660 7.674523 8.931582 8.498937 8.480584 7.609907 8.889977 2.480793 4.305608 0.000000 5.908046 5.994973 7.057104 6.067682 6.176150 4.566483 7.664173 5.358441 3.878927 3.383834 8.379795 8.484971 3.390997 2.139440 2.156685 1.083648 7.803093 4.663130 8.016358 9.401502 8.513126 8.642504 8.204417 9.492718 4.293841 2.480399 2.487134 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8711,-1.1993,.1995;.6719,-1.4126,1.6331;1.947,-1.9327,-.4518;.0694,2.5248,.0164;1.0369,.4628,-.1018;-.5235,-1.4664,-.6763;2.4293,1.0506,-.1177;-.0819,1.3084,-.0157;-1.4266,.6871,-.0171;-1.6341,-.6617,-.3485;3.1163,.7983,-1.4568;3.2608,.6202,1.09;-2.5392,1.4911,.2723;-2.9231,-1.1913,-.4065;-3.8221,.9686,.2208;-4.0105,-.3734,-.1274;2.2307,2.1152,-.0251;-.7051,-2.4615,-.806;2.4819,1.124,-2.2841;4.0427,1.3776,-1.4867;3.3653,-.254,-1.595;3.5377,-.4354,1.0496;2.7302,.8152,2.024;4.1842,1.2039,1.092;-2.3761,2.5288,.5331;-3.0583,-2.2347,-.6667;-4.6738,1.5972,.4491;-5.0109,-.7876,-.1711; 0.9471682 0.3924903 0.3183304 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 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= 432 RedAO= T EigKep= 1.45D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.44D-07 NBFU= 431 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 -1.55404065e+00 -7.44352862e-01 -1.02366970e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002853333 -0.001195281 0.006536748 0.000511034 -0.003287639 -0.017622974 -0.011165307 -0.007775773 0.004313604 -0.003309926 0.018508151 -0.000791453 -0.004104230 0.001431730 0.002330357 0.001391936 -0.006246619 0.007298119 -0.005983040 0.004934997 0.000151339 0.008941656 -0.007707528 -0.000254089 -0.001287364 0.003009702 -0.000387057 0.004627626 0.000552300 0.000022965 -0.002339247 -0.000442586 0.004094305 -0.003075768 0.000380264 -0.004099435 0.001089980 0.004989979 -0.001762300 0.001286156 -0.004959727 0.001154956 0.003519455 0.002759927 -0.000911943 0.004721920 -0.002241578 0.000466356 0.002204310 0.000335377 -0.000188726 -0.001471486 -0.001023497 -0.000681736 0.001904993 0.000272525 0.001189791 -0.001814073 0.001675294 -0.000333748 0.000660076 -0.002623025 -0.000971122 0.000716409 -0.002371476 0.000878008 0.001861395 0.000090875 -0.000982081 -0.001782016 0.001281980 0.000585867 -0.001808456 0.000595427 -0.000086984 -0.000607456 -0.001078348 0.000339659 0.001157058 0.000767232 -0.000356446 0.001301033 -0.000632686 0.000068020 0.018508151 0.004212711 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1121.88014071748 -1121.88017874131 -0.000038023825 -1121.88017797953 0.000000761783 -1121.88017934845 -0.000001368920 -1121.88017936018 -0.000000011737 -1121.88017936842 -0.000000008236 -1121.88017936860 -0.000000000183 -1121.88017936876 -0.000000000155 -1121.88017936879 -0.000000000032 -1121.88017936877 0.000000000023 -1121.88017936880 -0.000000000033 -1121.88017937 11 1.118370702163e+03 -5.290542658134e+03 1.722203114199e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 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) PT19603.800S Tue Apr 4 14:06:59 2023 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.639847 -0.181143 -0.266796 -0.399708 -0.090641 -0.451585 -0.316239 -0.188930 2.033262 -0.880118 -0.483108 -0.416656 -0.701095 -0.244958 -0.148400 -0.259105 0.205251 0.422830 0.161244 0.169023 0.172821 0.184901 0.175211 0.174453 0.172606 0.168958 0.170428 0.177645 -0.00000 -89.12126 -19.15689 -19.15350 -19.12551 -14.38769 -14.38275 -10.31640 -10.25184 -10.22719 -10.20850 -10.19504 -10.19425 -10.19155 -10.18416 -10.16201 -10.15824 -8.18033 -6.14306 -6.14284 -6.14208 -1.17044 -1.07644 -1.04872 -0.99037 -0.95370 -0.87475 -0.80590 -0.77980 -0.76998 -0.70378 -0.69332 -0.67607 -0.64270 -0.61419 -0.59803 -0.55904 -0.55355 -0.52423 -0.50965 -0.49613 -0.48754 -0.47393 -0.46431 -0.45390 -0.45062 -0.44514 -0.42416 -0.40920 -0.40541 -0.39934 -0.39116 -0.38390 -0.37245 -0.36904 -0.36560 -0.36207 -0.35465 -0.33950 -0.33069 -0.30012 -0.29202 -0.27783 -0.25296 -0.07247 -0.02887 -0.00150 0.00721 0.01447 0.01904 0.02882 0.03072 0.03306 0.03712 0.04041 0.04739 0.05167 0.05901 0.05946 0.06329 0.06526 0.07204 0.07716 0.08452 0.08680 0.08939 0.09575 0.09989 0.10715 0.11293 0.11664 0.12072 0.12387 0.13037 0.13677 0.13822 0.14004 0.14686 0.14918 0.15276 0.16141 0.16447 0.16623 0.16709 0.17095 0.17647 0.17864 0.18858 0.19215 0.19892 0.20090 0.20258 0.20643 0.21083 0.21537 0.21771 0.22009 0.22491 0.23026 0.23215 0.23796 0.24152 0.24510 0.24970 0.25521 0.25633 0.26238 0.26597 0.26844 0.27403 0.27797 0.28053 0.28305 0.28945 0.29202 0.29989 0.30357 0.30588 0.30869 0.31811 0.32432 0.32488 0.33080 0.33462 0.33684 0.34038 0.35424 0.35964 0.36108 0.37754 0.38553 0.38996 0.39695 0.40903 0.41781 0.42476 0.42719 0.44700 0.44999 0.45417 0.46410 0.46919 0.49249 0.50366 0.51685 0.52398 0.54226 0.54432 0.54841 0.55695 0.56765 0.57519 0.58397 0.58877 0.59205 0.61442 0.61692 0.61872 0.62824 0.63760 0.65101 0.66299 0.66532 0.66957 0.67668 0.68850 0.69436 0.70054 0.70668 0.71268 0.72391 0.73101 0.73535 0.74399 0.74869 0.75230 0.76608 0.77726 0.78404 0.79743 0.81194 0.83024 0.83846 0.85036 0.85678 0.86580 0.87179 0.88014 0.89819 0.90240 0.91047 0.92864 0.93592 0.93943 0.96597 0.98058 0.99302 1.00006 1.01380 1.01631 1.02642 1.03821 1.04810 1.06123 1.06970 1.07764 1.10115 1.11149 1.12538 1.13238 1.14330 1.15780 1.16821 1.17867 1.19168 1.19548 1.20280 1.21895 1.22163 1.24655 1.26238 1.28315 1.30216 1.30705 1.33085 1.35767 1.41216 1.41911 1.43124 1.46012 1.46324 1.48309 1.49203 1.49515 1.49870 1.51521 1.52301 1.54373 1.54795 1.55141 1.55887 1.56322 1.57639 1.58890 1.62126 1.62195 1.63134 1.64118 1.64857 1.65997 1.66627 1.68690 1.69670 1.72047 1.73485 1.74224 1.74945 1.75881 1.76616 1.78379 1.79662 1.80410 1.82514 1.85056 1.85643 1.87128 1.87279 1.89274 1.90601 1.91216 1.92587 1.93548 1.95786 1.95801 1.96926 1.97612 2.00187 2.02376 2.03394 2.04552 2.05759 2.07736 2.10404 2.11360 2.14710 2.18485 2.20140 2.21661 2.23902 2.24037 2.26858 2.28960 2.31523 2.35982 2.36628 2.39318 2.40332 2.42313 2.43428 2.47215 2.47804 2.48580 2.50772 2.51880 2.53262 2.53548 2.56307 2.57645 2.58791 2.59965 2.62320 2.64135 2.66755 2.66833 2.68985 2.70437 2.71506 2.72440 2.73111 2.73548 2.75728 2.76203 2.76534 2.77570 2.79307 2.79697 2.81072 2.81880 2.82558 2.83214 2.84513 2.86106 2.86460 2.87730 2.88382 2.89767 2.91124 2.92682 2.94018 2.95097 2.96136 2.96953 2.97670 3.00054 3.01232 3.07778 3.12524 3.17113 3.18034 3.21033 3.21341 3.32530 3.33189 3.37451 3.39696 3.40634 3.43784 3.45914 3.52940 3.55303 3.58056 3.59935 3.62886 3.66611 3.78119 3.79588 3.84362 3.84989 3.86370 3.90966 3.93311 3.94870 4.02958 4.06393 4.07727 4.16509 4.30117 4.30979 4.35947 4.46782 4.83175 4.86565 4.94081 5.01742 5.05622 5.06600 5.08057 5.11048 5.16290 5.25242 5.29856 5.75901 8.16208 17.35775 17.40827 17.48893 23.58593 23.82300 23.84955 23.92357 23.94772 23.97937 24.00504 24.03703 24.08797 24.17984 35.49223 35.55178 49.85936 49.90245 50.02344 189.26642 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.605453 -0.190854 -0.277692 -0.395593 -0.092676 -0.406391 -0.317330 -0.171490 1.965874 -0.970647 -0.461497 -0.422782 -0.620085 -0.177843 -0.172152 -0.250452 0.206660 0.407427 0.161738 0.169346 0.172408 0.184311 0.177397 0.175828 0.175524 0.171401 0.173615 0.180504 -0.00000 -1.64906930e+00 -6.62213885e-01 -8.72755266e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1915 -1.6832 -2.2183 5.0322 -78.9692 -105.5205 -108.7768 13.1503 0.7264 6.3879 18.7864 -7.7650 -11.0213 13.1503 0.7264 6.3879 -44.2217 -51.2570 -6.6012 -27.3770 20.5273 4.8171 10.4466 6.9058 -8.1168 -10.9317 -2807.0743 -1155.7547 -448.1594 75.4952 -0.2526 44.3160 34.1515 -4.0644 11.9859 -678.8869 -655.3424 -268.7058 22.5812 6.3324 10.6367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1121.8801794 2.083E-9 6.129E-6 13.7523923,-5.3520455,-8.4003468,-9.9926813,0.2897876,-4.7016063 C01 [X(C10H12N2O3S1)] 1.6410213 -0.6989867 0.8591422 -0.000009221 -0.000013837 -0.000025415 -0.000004359 0.000007608 0.000012164 0.000001270 0.000005502 -0.000006486 -0.000003038 -0.000009629 0.000008335 -0.000002724 0.000011711 0.000007032 0.000005792 0.000002215 -0.000004216 0.000004672 0.000007322 0.000000456 0.000008242 0.000012220 -0.000002592 -0.000002128 -0.000002276 0.000004096 -0.000003894 -0.000008050 -0.000001107 -0.000003474 -0.000000952 0.000007523 -0.000002549 0.000004522 -0.000003241 0.000000439 -0.000001964 0.000002853 -0.000006578 -0.000007724 -0.000003607 0.000004841 -0.000011148 0.000003085 0.000000744 0.000001369 -0.000003171 0.000005205 0.000002645 0.000004789 -0.000004608 -0.000002007 -0.000007691 0.000001140 -0.000003181 0.000001599 0.000003305 0.000001717 0.000001622 0.000000346 0.000001196 -0.000002566 0.000000604 0.000007272 -0.000000361 0.000001278 0.000008786 0.000002390 0.000003603 0.000008859 0.000004410 0.000003880 -0.000003024 0.000006398 -0.000002576 -0.000005688 -0.000006942 0.000001450 -0.000005068 0.000003358 -0.000001660 -0.000008398 -0.000002715 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9085,-1.1904,-.1994;-.7103,-1.3744,-1.6371;-1.9928,-1.9261,.435;-.0667,2.5199,.0657;-1.0566,.4664,.1381;.4824,-1.4916,.6713;-2.4426,1.0688,.166;.0714,1.3015,.0713;1.4093,.6658,.06;1.6019,-.6921,.3619;-3.1335,.7947,1.4988;-3.2776,.674,-1.0514;2.5308,1.4639,-.211;2.8851,-1.2367,.4092;3.8079,.9265,-.1701;3.9815,-.4248,.1487;-2.2323,2.1329,.0968;.6531,-2.4913,.7793;-2.4963,1.0953,2.3335;-4.0536,1.3833,1.5407;-3.3939,-.2576,1.6138;-3.5659,-.3792,-1.0343;-2.744,.8836,-1.9805;-4.1946,1.2675,-1.0412;2.3791,2.5087,-.4492;3.0087,-2.287,.6465;4.6666,1.5507,-.384;4.9773,-.8507,.184; Gaussian 16 GINC-VELLON APULGAR Optimization bentazon CONF1 water EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9085,-1.1904,-.1994;-.7103,-1.3744,-1.6371;-1.9928,-1.9261,.435;-.0667,2.5199,.0657;-1.0566,.4664,.1381;.4824,-1.4916,.6713;-2.4426,1.0688,.166;.0714,1.3015,.0713;1.4093,.6658,.06;1.6019,-.6921,.3619;-3.1335,.7947,1.4988;-3.2776,.674,-1.0514;2.5308,1.4639,-.211;2.8851,-1.2367,.4092;3.8079,.9265,-.1701;3.9815,-.4248,.1487;-2.2323,2.1329,.0968;.6531,-2.4913,.7793;-2.4963,1.0953,2.3335;-4.0536,1.3833,1.5407;-3.3939,-.2576,1.6138;-3.5659,-.3792,-1.0343;-2.744,.8836,-1.9805;-4.1946,1.2675,-1.0412;2.3791,2.5087,-.4492;3.0087,-2.287,.6465;4.6666,1.5507,-.384;4.9773,-.8507,.184; Optimization bentazon CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/6_herbicides/bentazon/gaussian/water/CONF1/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 1 1 1 1 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 5 6 8 7 8 10 18 11 12 17 9 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.4629 1.4559 1.6973 1.6684 1.2262 1.5115 1.405 1.4101 1.0199 1.5261 1.5282 1.0869 1.4813 1.4043 1.4029 1.3948 1.0922 1.093 1.0902 1.0921 1.0917 1.0924 1.3862 1.0823 1.3889 1.0838 1.3992 1.0829 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 5 1 1 7 1 1 10 5 5 5 11 11 12 4 4 5 8 8 10 6 6 9 7 7 7 19 19 20 7 7 7 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 6 5 6 6 7 8 8 10 18 18 11 12 17 12 17 17 5 9 9 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 117.7468 109.2719 112.1628 109.9793 107.5908 98.3516 118.2095 120.0441 120.0104 116.4208 111.8294 116.4958 111.0802 112.5447 102.2165 113.7029 108.6017 107.9367 120.0246 121.8753 118.0609 122.4911 118.6468 118.8128 119.1162 120.1018 120.7331 110.7251 108.5351 111.9377 108.277 108.9315 108.3368 112.3908 111.1799 108.111 109.121 107.5947 108.2936 120.6825 118.6633 120.6538 119.446 119.3901 121.1637 119.6995 120.0813 120.2192 120.6185 119.3135 120.0646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 8 8 8 1 1 7 7 1 1 18 18 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 5 5 8 8 13 13 8 8 10 10 6 6 9 9 9 9 25 25 10 10 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 7 8 10 18 10 18 10 18 11 12 17 11 12 17 4 9 4 9 9 14 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 6 14 6 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 92.5135 -72.4832 -38.1717 156.8316 -150.4057 44.5976 59.5991 -77.7648 -169.3666 53.2695 -55.2355 167.4006 80.7515 -48.0404 -163.5748 -114.2466 116.9615 1.4271 166.3554 -15.8794 1.6301 179.3952 37.865 -144.66 173.2319 -9.2931 51.9037 170.6225 -69.8559 -179.9266 -61.2079 58.3138 -59.7516 58.9672 178.4888 70.2874 -52.367 -171.1111 -57.1264 -179.7808 61.4751 -177.6762 59.6694 -59.0747 165.5217 -11.8935 -12.1997 170.3851 0.8614 -176.5972 178.2725 0.8139 176.9352 -2.8493 -0.5766 179.6389 -177.6992 2.4322 -0.2656 179.8658 -0.203 179.8062 179.5773 -0.4135 -0.5331 -179.8712 179.3331 -0.005 0.7684 -179.8984 -179.2408 0.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00095 0.00250 0.00351 0.00539 0.00581 0.00763 0.01133 0.01278 0.01690 0.01764 0.02001 0.02133 0.02255 0.02444 0.02778 0.02884 0.03742 0.04396 0.04457 0.04517 0.04538 0.04624 0.05006 0.05507 0.08453 0.10469 0.10852 0.11537 0.11585 0.11999 0.12166 0.12185 0.12305 0.12486 0.12805 0.13805 0.14024 0.14820 0.15160 0.17585 0.17781 0.18711 0.19151 0.19398 0.20022 0.20731 0.21094 0.21578 0.22093 0.24607 0.25593 0.27674 0.29146 0.29794 0.31698 0.33530 0.33556 0.33718 0.33764 0.34084 0.34495 0.34700 0.35006 0.35840 0.36067 0.36158 0.36270 0.37467 0.40453 0.42098 0.44071 0.44704 0.45122 0.46620 0.50468 0.55398 0.58915 0.74844 Angle between quadratic step and forces= 77.82 degrees. 1 2 0.00018811 0.00000002 0.00000001 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 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 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 2.76456 2.75131 3.20739 3.15273 2.31712 2.85630 2.65513 2.66468 1.92727 2.88388 2.88779 2.05398 2.79922 2.65382 2.65101 2.63579 2.06404 2.06553 2.06014 2.06368 2.06307 2.06425 2.61949 2.04526 2.62470 2.04813 2.64412 2.04642 2.04780 2.05507 1.90715 1.95761 1.91950 1.87781 1.71656 2.06314 2.09516 2.09458 2.03193 1.95179 2.03324 1.93872 1.96427 1.78401 1.98449 1.89546 1.88385 2.09482 2.12713 2.06055 2.13787 2.07078 2.07367 2.07897 2.09617 2.10719 1.93252 1.89429 1.95368 1.88979 1.90121 1.89083 1.96159 1.94046 1.88689 1.90452 1.87788 1.89008 2.10631 2.07107 2.10581 2.08473 2.08375 2.11471 2.08915 2.09581 2.09822 2.10519 2.08241 2.09552 1.61467 -1.26507 -0.66622 2.73723 -2.62507 0.77838 1.04020 -1.35725 -2.95601 0.92973 -0.96404 2.92169 1.40938 -0.83846 -2.85492 -1.99398 2.04136 0.02491 2.90345 -0.27715 0.02845 3.13104 0.66087 -2.52479 3.02347 -0.16220 0.90589 2.97792 -1.21921 -3.14031 -1.06828 1.01777 -1.04286 1.02917 3.11522 1.22675 -0.91398 -2.98645 -0.99704 -3.13777 1.07294 -3.10103 1.04143 -1.03105 2.88890 -0.20758 -0.21293 2.97378 0.01504 -3.08220 3.11144 0.01421 3.08810 -0.04973 -0.01006 3.13529 -3.10144 0.04245 -0.00464 3.13925 -0.00354 3.13821 3.13421 -0.00722 -0.00930 -3.13935 3.12995 -0.00009 0.01341 -3.13982 -3.12834 0.00161 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00019 -0.00017 -0.00020 -0.00018 -0.00018 -0.00016 0.00005 0.00005 0.00007 0.00006 0.00004 0.00003 0.00021 0.00026 0.00024 0.00020 0.00025 0.00023 0.00015 0.00015 0.00018 0.00018 0.00008 0.00006 0.00008 0.00006 0.00003 0.00005 0.00005 0.00000 0.00002 0.00002 0.00002 0.00004 0.00004 0.00002 0.00001 0.00001 0.00007 0.00006 0.00006 0.00004 0.00003 0.00003 -0.00004 -0.00009 -0.00003 -0.00008 -0.00008 -0.00006 -0.00003 -0.00001 0.00005 0.00004 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 -0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00019 -0.00017 -0.00020 -0.00018 -0.00018 -0.00016 0.00005 0.00005 0.00007 0.00006 0.00004 0.00003 0.00021 0.00026 0.00024 0.00020 0.00025 0.00023 0.00015 0.00015 0.00018 0.00018 0.00008 0.00006 0.00008 0.00006 0.00003 0.00005 0.00005 0.00000 0.00002 0.00002 0.00002 0.00004 0.00004 0.00002 0.00001 0.00001 0.00007 0.00006 0.00006 0.00004 0.00003 0.00003 -0.00004 -0.00009 -0.00003 -0.00008 -0.00008 -0.00006 -0.00003 -0.00001 0.00005 0.00004 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 2.76453 2.75131 3.20744 3.15274 2.31710 2.85629 2.65514 2.66466 1.92727 2.88389 2.88781 2.05397 2.79922 2.65383 2.65101 2.63578 2.06404 2.06552 2.06014 2.06368 2.06307 2.06425 2.61950 2.04526 2.62471 2.04813 2.64410 2.04642 2.04780 2.05508 1.90717 1.95762 1.91948 1.87780 1.71655 2.06310 2.09521 2.09457 2.03196 1.95177 2.03324 1.93870 1.96428 1.78402 1.98446 1.89549 1.88386 2.09479 2.12716 2.06055 2.13787 2.07078 2.07367 2.07897 2.09617 2.10719 1.93252 1.89430 1.95365 1.88980 1.90122 1.89085 1.96158 1.94046 1.88686 1.90453 1.87789 1.89009 2.10631 2.07107 2.10580 2.08473 2.08376 2.11470 2.08915 2.09580 2.09823 2.10519 2.08240 2.09553 1.61448 -1.26524 -0.66642 2.73705 -2.62525 0.77822 1.04026 -1.35720 -2.95594 0.92979 -0.96400 2.92172 1.40959 -0.83820 -2.85468 -1.99378 2.04161 0.02514 2.90360 -0.27700 0.02863 3.13121 0.66095 -2.52473 3.02355 -0.16213 0.90592 2.97798 -1.21916 -3.14031 -1.06826 1.01779 -1.04284 1.02921 3.11526 1.22677 -0.91396 -2.98644 -0.99698 -3.13771 1.07300 -3.10099 1.04146 -1.03102 2.88886 -0.20767 -0.21296 2.97370 0.01496 -3.08226 3.11141 0.01419 3.08815 -0.04969 -0.01006 3.13529 -3.10141 0.04247 -0.00463 3.13925 -0.00354 3.13821 3.13422 -0.00722 -0.00931 -3.13934 3.12996 -0.00008 0.01341 -3.13983 -3.12834 0.00161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.000833 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.753731e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 5 6 8 7 8 10 18 11 12 17 9 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.4629 1.4559 1.6973 1.6684 1.2262 1.5115 1.405 1.4101 1.0199 1.5261 1.5282 1.0869 1.4813 1.4043 1.4029 1.3948 1.0922 1.093 1.0902 1.0921 1.0917 1.0924 1.3862 1.0823 1.3889 1.0838 1.3992 1.0829 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 7 1 1 10 5 5 5 11 11 12 4 4 5 8 8 10 6 6 9 7 7 7 19 19 20 7 7 7 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 6 5 6 6 7 8 8 10 18 18 11 12 17 12 17 17 5 9 9 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 117.7468 109.2719 112.1628 109.9793 107.5908 98.3516 118.2095 120.0441 120.0104 116.4208 111.8294 116.4958 111.0802 112.5447 102.2165 113.7029 108.6017 107.9367 120.0246 121.8753 118.0609 122.4911 118.6468 118.8128 119.1162 120.1018 120.7331 110.7251 108.5351 111.9377 108.277 108.9315 108.3368 112.3908 111.1799 108.111 109.121 107.5947 108.2936 120.6825 118.6633 120.6538 119.446 119.3901 121.1637 119.6995 120.0813 120.2192 120.6185 119.3135 120.0646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 8 8 8 1 1 7 7 1 1 18 18 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 5 5 8 8 13 13 8 8 10 10 6 6 9 9 9 9 25 25 10 10 26 26 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 8 7 8 7 8 10 18 10 18 10 18 11 12 17 11 12 17 4 9 4 9 9 14 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 6 14 6 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 92.5135 -72.4832 -38.1717 156.8316 -150.4057 44.5976 59.5991 -77.7648 -169.3666 53.2695 -55.2355 167.4006 80.7515 -48.0404 -163.5748 -114.2466 116.9615 1.4271 166.3554 -15.8794 1.6301 179.3952 37.865 -144.66 173.2319 -9.2931 51.9037 170.6225 -69.8559 -179.9266 -61.2079 58.3138 -59.7516 58.9672 178.4888 70.2874 -52.367 -171.1111 -57.1264 -179.7808 61.4751 -177.6762 59.6694 -59.0747 165.5217 -11.8935 -12.1997 170.3851 0.8614 -176.5972 178.2725 0.8139 176.9352 -2.8493 -0.5766 179.6389 -177.6992 2.4322 -0.2656 179.8658 -0.203 179.8062 179.5773 -0.4135 -0.5331 -179.8712 179.3331 -0.005 0.7684 -179.8984 -179.2408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 448 A 432 A 432 686 448 63 63 1328.1124822202 28 28 28 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 -0.0318481140 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.462943 0.000000 1.455933 2.498639 0.000000 3.813735 4.298766 4.859354 0.000000 1.697275 2.580696 2.586338 2.280721 0.000000 1.668353 2.600973 2.524147 4.093937 2.546906 0.000000 2.755117 3.495886 3.040445 2.785750 1.511491 3.920015 0.000000 2.691240 3.269598 3.848514 1.226165 1.405035 2.886280 2.526478 0.000000 2.980749 3.396402 4.293438 2.369801 2.475158 2.426446 3.874337 1.481284 0.000000 2.620175 3.131757 3.801364 3.631580 2.908548 1.410090 4.415506 2.530069 1.404343 0.000000 3.431480 4.517864 3.136208 3.799313 2.504560 4.357359 1.526081 3.544813 4.766917 5.091828 0.000000 3.132794 3.336168 3.258957 3.868509 2.528045 4.668531 1.528152 3.587488 4.816889 5.260521 2.557175 0.000000 4.344378 4.538108 5.689704 2.817542 3.739771 3.702632 5.003237 2.480858 1.402855 2.416433 5.954389 5.921800 0.000000 3.842345 4.139205 4.926463 4.789874 4.302426 2.430360 5.810200 3.804430 2.433035 1.394798 6.444918 6.615350 2.793462 0.000000 5.169706 5.278270 6.492453 4.196058 4.895874 4.196925 6.261099 3.763022 2.423648 2.787307 7.140370 7.144556 1.386175 2.422096 0.000000 4.961758 5.109193 6.166726 5.006582 5.116302 3.695259 6.595432 4.274942 2.795283 2.404026 7.343878 7.439237 2.408562 1.388933 1.399209 0.000000 3.589491 4.198152 4.080176 2.200113 2.039920 4.564764 1.086917 2.449260 3.926183 4.769897 2.137414 2.130654 4.819673 6.135124 6.165271 6.719819 0.000000 2.255863 2.990901 2.727446 5.112632 3.475964 1.019868 4.757487 3.901933 3.325181 2.076452 5.064957 5.368526 4.488852 2.587013 4.747117 3.968131 5.493170 0.000000 3.763095 5.005499 3.603710 3.615907 2.699628 4.281074 2.168334 3.428254 4.539466 4.886398 1.092245 3.499373 5.646362 6.172553 6.785198 7.003245 2.479733 5.019750 0.000000 4.420752 5.374097 4.052310 4.400292 3.433645 5.440196 2.141060 4.379632 5.705276 6.138471 1.093030 2.797219 6.813853 7.502636 8.058413 8.352781 2.442124 6.143671 1.771024 0.000000 3.214792 4.360882 2.477162 4.602286 2.857439 4.175713 2.181864 4.101015 5.132030 5.168543 1.090180 2.825718 6.433900 6.468017 7.513316 7.521344 3.060274 4.697221 1.775989 1.770019 0.000000 2.901172 3.083542 2.650743 4.675363 2.895897 4.531560 2.190709 4.156545 5.200198 5.362198 2.825214 1.092052 6.422163 6.665875 7.538174 7.639666 3.060833 5.054703 3.828865 3.158294 2.656435 0.000000 3.292879 3.058232 3.780747 3.746028 2.740462 4.804569 2.175464 3.508736 4.632644 5.182365 3.502203 1.091729 5.593907 6.472526 6.797588 7.174857 2.477490 5.526975 4.326299 3.789945 3.826714 1.779188 0.000000 4.189055 4.413067 4.150471 4.453441 3.446672 5.693820 2.136892 4.408771 5.742655 6.277559 2.793069 1.092355 6.779256 7.648295 8.056956 8.433747 2.427871 6.398676 3.781846 2.588360 3.164812 1.762669 1.770244 0.000000 4.955180 5.102395 6.289979 2.499471 4.039787 4.566826 5.069572 2.655918 2.143816 3.392181 6.092704 5.977266 1.082306 3.875697 2.150043 3.395679 4.658817 5.430320 5.788822 6.826858 6.725785 6.635184 5.588640 6.716009 0.000000 4.154810 4.458549 5.018987 5.735955 4.936217 2.648670 6.419385 4.672903 3.409012 2.145668 6.924558 7.153173 3.877216 1.083823 3.410561 2.159123 6.877931 2.368152 6.677621 8.009112 6.785801 7.049101 7.074469 8.207927 4.959399 0.000000 6.215167 6.247952 7.556890 4.852343 5.848279 5.279838 7.146627 4.624384 3.404373 3.870199 8.059571 8.020206 2.144526 3.401830 1.082917 2.157719 6.940050 5.813660 7.674523 8.931582 8.498937 8.480584 7.609907 8.889977 2.480793 4.305608 0.000000 5.908046 5.994973 7.057104 6.067682 6.176150 4.566483 7.664173 5.358441 3.878927 3.383834 8.379795 8.484971 3.390997 2.139440 2.156685 1.083648 7.803093 4.663130 8.016358 9.401502 8.513126 8.642504 8.204417 9.492718 4.293841 2.480399 2.487134 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8711,-1.1993,.1995;.6719,-1.4126,1.6331;1.947,-1.9327,-.4518;.0694,2.5248,.0164;1.0369,.4628,-.1018;-.5235,-1.4664,-.6763;2.4293,1.0506,-.1177;-.0819,1.3084,-.0157;-1.4266,.6871,-.0171;-1.6341,-.6617,-.3485;3.1163,.7983,-1.4568;3.2608,.6202,1.09;-2.5392,1.4911,.2723;-2.9231,-1.1913,-.4065;-3.8221,.9686,.2208;-4.0105,-.3734,-.1274;2.2307,2.1152,-.0251;-.7051,-2.4615,-.806;2.4819,1.124,-2.2841;4.0427,1.3776,-1.4867;3.3653,-.254,-1.595;3.5377,-.4354,1.0496;2.7302,.8152,2.024;4.1842,1.2039,1.092;-2.3761,2.5288,.5331;-3.0583,-2.2347,-.6667;-4.6738,1.5972,.4491;-5.0109,-.7876,-.1711; 0.9471682 0.3924903 0.3183304 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= 432 RedAO= T EigKep= 1.45D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.44D-07 NBFU= 431 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.88017936874 -1121.88017936882 -0.000000000078 -1121.88017937 2 1.118370702021e+03 -5.290542658079e+03 1.722203114287e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8646 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4419064896. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 93528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.66D-14 1.15D-09 XBig12= 2.11D+02 8.37D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.66D-14 1.15D-09 XBig12= 3.64D+01 8.57D-01. 84 vectors produced by pass 2 Test12= 2.66D-14 1.15D-09 XBig12= 3.20D-01 7.79D-02. 84 vectors produced by pass 3 Test12= 2.66D-14 1.15D-09 XBig12= 1.27D-03 3.47D-03. 84 vectors produced by pass 4 Test12= 2.66D-14 1.15D-09 XBig12= 3.91D-06 1.68D-04. 75 vectors produced by pass 5 Test12= 2.66D-14 1.15D-09 XBig12= 8.77D-09 7.97D-06. 33 vectors produced by pass 6 Test12= 2.66D-14 1.15D-09 XBig12= 1.23D-11 3.23D-07. 3 vectors produced by pass 7 Test12= 2.66D-14 1.15D-09 XBig12= 1.49D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 531 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.820 -3.793 247.601 -4.229 13.588 162.131 287.938 -5.180 271.903 -7.779 18.909 174.784 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10987.100S Tue Apr 4 14:30:02 2023 -89.12126 -19.15689 -19.15350 -19.12551 -14.38769 -14.38275 -10.31640 -10.25184 -10.22719 -10.20850 -10.19504 -10.19425 -10.19155 -10.18416 -10.16201 -10.15824 -8.18033 -6.14306 -6.14284 -6.14208 -1.17044 -1.07644 -1.04872 -0.99037 -0.95370 -0.87475 -0.80590 -0.77980 -0.76998 -0.70378 -0.69332 -0.67607 -0.64270 -0.61419 -0.59803 -0.55904 -0.55355 -0.52423 -0.50965 -0.49613 -0.48754 -0.47393 -0.46431 -0.45390 -0.45062 -0.44514 -0.42416 -0.40920 -0.40541 -0.39934 -0.39116 -0.38390 -0.37245 -0.36904 -0.36560 -0.36207 -0.35465 -0.33950 -0.33069 -0.30012 -0.29202 -0.27783 -0.25296 -0.07247 -0.02887 -0.00150 0.00721 0.01447 0.01904 0.02882 0.03072 0.03306 0.03712 0.04041 0.04739 0.05167 0.05901 0.05946 0.06329 0.06526 0.07204 0.07716 0.08452 0.08680 0.08939 0.09575 0.09989 0.10715 0.11293 0.11664 0.12072 0.12387 0.13037 0.13677 0.13822 0.14004 0.14686 0.14918 0.15276 0.16141 0.16447 0.16623 0.16709 0.17095 0.17647 0.17864 0.18858 0.19215 0.19892 0.20090 0.20258 0.20643 0.21083 0.21537 0.21771 0.22009 0.22491 0.23026 0.23215 0.23796 0.24152 0.24510 0.24970 0.25521 0.25633 0.26238 0.26597 0.26844 0.27403 0.27797 0.28053 0.28305 0.28945 0.29202 0.29989 0.30357 0.30588 0.30869 0.31811 0.32432 0.32488 0.33080 0.33462 0.33684 0.34038 0.35424 0.35964 0.36108 0.37754 0.38553 0.38996 0.39695 0.40903 0.41781 0.42476 0.42719 0.44700 0.44999 0.45417 0.46410 0.46919 0.49249 0.50366 0.51685 0.52398 0.54226 0.54432 0.54841 0.55695 0.56765 0.57519 0.58397 0.58877 0.59205 0.61442 0.61692 0.61872 0.62824 0.63760 0.65101 0.66299 0.66532 0.66957 0.67668 0.68850 0.69436 0.70054 0.70668 0.71268 0.72391 0.73101 0.73535 0.74399 0.74869 0.75230 0.76608 0.77726 0.78404 0.79743 0.81194 0.83024 0.83846 0.85036 0.85678 0.86580 0.87179 0.88014 0.89819 0.90240 0.91047 0.92864 0.93592 0.93943 0.96597 0.98058 0.99302 1.00006 1.01380 1.01631 1.02642 1.03821 1.04810 1.06123 1.06970 1.07764 1.10115 1.11149 1.12538 1.13238 1.14330 1.15780 1.16821 1.17867 1.19168 1.19548 1.20280 1.21895 1.22163 1.24655 1.26238 1.28315 1.30216 1.30705 1.33085 1.35767 1.41216 1.41911 1.43124 1.46012 1.46324 1.48309 1.49203 1.49515 1.49870 1.51521 1.52301 1.54373 1.54795 1.55141 1.55887 1.56322 1.57639 1.58890 1.62126 1.62195 1.63134 1.64118 1.64857 1.65997 1.66627 1.68690 1.69670 1.72047 1.73485 1.74224 1.74945 1.75881 1.76616 1.78379 1.79662 1.80410 1.82514 1.85056 1.85643 1.87128 1.87279 1.89274 1.90601 1.91216 1.92587 1.93548 1.95786 1.95801 1.96926 1.97612 2.00187 2.02376 2.03394 2.04552 2.05759 2.07736 2.10404 2.11360 2.14710 2.18485 2.20140 2.21661 2.23902 2.24037 2.26858 2.28960 2.31523 2.35982 2.36628 2.39318 2.40332 2.42313 2.43428 2.47215 2.47804 2.48580 2.50772 2.51880 2.53262 2.53548 2.56307 2.57645 2.58791 2.59965 2.62320 2.64135 2.66755 2.66833 2.68985 2.70437 2.71506 2.72440 2.73111 2.73548 2.75728 2.76203 2.76534 2.77570 2.79307 2.79697 2.81072 2.81880 2.82558 2.83214 2.84513 2.86106 2.86460 2.87730 2.88382 2.89767 2.91124 2.92682 2.94018 2.95097 2.96136 2.96953 2.97670 3.00054 3.01232 3.07778 3.12524 3.17113 3.18034 3.21033 3.21341 3.32530 3.33189 3.37451 3.39696 3.40634 3.43784 3.45914 3.52940 3.55303 3.58056 3.59935 3.62886 3.66611 3.78119 3.79588 3.84362 3.84989 3.86370 3.90966 3.93311 3.94870 4.02958 4.06393 4.07727 4.16509 4.30117 4.30979 4.35947 4.46782 4.83175 4.86565 4.94081 5.01742 5.05622 5.06600 5.08057 5.11048 5.16290 5.25242 5.29856 5.75901 8.16208 17.35775 17.40827 17.48893 23.58593 23.82300 23.84955 23.92357 23.94772 23.97937 24.00504 24.03703 24.08797 24.17984 35.49223 35.55178 49.85936 49.90245 50.02344 189.26642 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.605453 -0.190854 -0.277692 -0.395593 -0.092676 -0.406391 -0.317330 -0.171490 1.965874 -0.970647 -0.461497 -0.422782 -0.620085 -0.177843 -0.172152 -0.250452 0.206660 0.407427 0.161738 0.169346 0.172408 0.184311 0.177397 0.175828 0.175524 0.171401 0.173615 0.180504 -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 S O O O N N C C C C C C C C C C 0.605453 -0.190854 -0.277692 -0.395593 -0.092676 0.001036 -0.110670 -0.171490 1.965874 -0.970647 0.041995 0.114753 -0.444561 -0.006442 0.001463 -0.069948 -0.00000 -1.64906934e+00 -6.62213911e-01 -8.72755264e-01 2.89819521e+02 -3.79271661e+00 2.47601406e+02 -4.22914407e+00 1.35882500e+01 1.62130926e+02 -9.5374 -0.0020 0.0016 0.0018 0.7997 13.4033 37.4103 44.5432 76.6944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.3775 44.5380 76.6926 126.6322 142.6225 190.5975 234.7742 241.5373 252.2106 269.6691 281.4106 305.8127 349.4221 367.7849 402.1761 423.2449 431.5427 477.1985 490.5277 496.5980 506.6710 549.5049 566.4126 583.4032 637.7285 667.2614 703.7853 767.8095 798.4576 824.3015 864.4835 879.7054 889.7940 923.6378 948.0759 952.0902 964.7819 986.0233 1014.0270 1058.7534 1091.0069 1111.3508 1141.9766 1155.5605 1163.0856 1183.2054 1207.2274 1239.9730 1256.2170 1269.8432 1307.1450 1347.6644 1351.5557 1385.8689 1406.0535 1415.5586 1421.2239 1471.4309 1480.4836 1487.3172 1491.2777 1496.6791 1513.1317 1616.9225 1637.1115 1654.3675 3039.9096 3043.4724 3105.3981 3107.0865 3115.6717 3123.4395 3142.3648 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Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9085,-1.1904,-.1994;-.7103,-1.3744,-1.6371;-1.9928,-1.9261,.435;-.0667,2.5199,.0657;-1.0566,.4664,.1381;.4824,-1.4916,.6713;-2.4426,1.0688,.166;.0714,1.3015,.0713;1.4093,.6658,.06;1.6019,-.6921,.3619;-3.1335,.7947,1.4988;-3.2776,.674,-1.0514;2.5308,1.4639,-.211;2.8851,-1.2367,.4092;3.8079,.9265,-.1701;3.9815,-.4248,.1487;-2.2323,2.1329,.0968;.6531,-2.4913,.7793;-2.4963,1.0953,2.3335;-4.0536,1.3833,1.5407;-3.3939,-.2576,1.6138;-3.5659,-.3792,-1.0343;-2.744,.8836,-1.9805;-4.1946,1.2675,-1.0412;2.3791,2.5087,-.4492;3.0087,-2.287,.6465;4.6666,1.5507,-.384;4.9773,-.8507,.184; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bentazon CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 448 A 432 A 432 686 448 63 63 1328.1124822202 28 28 28 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 -0.0318481140 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.462943 0.000000 1.455933 2.498639 0.000000 3.813735 4.298766 4.859354 0.000000 1.697275 2.580696 2.586338 2.280721 0.000000 1.668353 2.600973 2.524147 4.093937 2.546906 0.000000 2.755117 3.495886 3.040445 2.785750 1.511491 3.920015 0.000000 2.691240 3.269598 3.848514 1.226165 1.405035 2.886280 2.526478 0.000000 2.980749 3.396402 4.293438 2.369801 2.475158 2.426446 3.874337 1.481284 0.000000 2.620175 3.131757 3.801364 3.631580 2.908548 1.410090 4.415506 2.530069 1.404343 0.000000 3.431480 4.517864 3.136208 3.799313 2.504560 4.357359 1.526081 3.544813 4.766917 5.091828 0.000000 3.132794 3.336168 3.258957 3.868509 2.528045 4.668531 1.528152 3.587488 4.816889 5.260521 2.557175 0.000000 4.344378 4.538108 5.689704 2.817542 3.739771 3.702632 5.003237 2.480858 1.402855 2.416433 5.954389 5.921800 0.000000 3.842345 4.139205 4.926463 4.789874 4.302426 2.430360 5.810200 3.804430 2.433035 1.394798 6.444918 6.615350 2.793462 0.000000 5.169706 5.278270 6.492453 4.196058 4.895874 4.196925 6.261099 3.763022 2.423648 2.787307 7.140370 7.144556 1.386175 2.422096 0.000000 4.961758 5.109193 6.166726 5.006582 5.116302 3.695259 6.595432 4.274942 2.795283 2.404026 7.343878 7.439237 2.408562 1.388933 1.399209 0.000000 3.589491 4.198152 4.080176 2.200113 2.039920 4.564764 1.086917 2.449260 3.926183 4.769897 2.137414 2.130654 4.819673 6.135124 6.165271 6.719819 0.000000 2.255863 2.990901 2.727446 5.112632 3.475964 1.019868 4.757487 3.901933 3.325181 2.076452 5.064957 5.368526 4.488852 2.587013 4.747117 3.968131 5.493170 0.000000 3.763095 5.005499 3.603710 3.615907 2.699628 4.281074 2.168334 3.428254 4.539466 4.886398 1.092245 3.499373 5.646362 6.172553 6.785198 7.003245 2.479733 5.019750 0.000000 4.420752 5.374097 4.052310 4.400292 3.433645 5.440196 2.141060 4.379632 5.705276 6.138471 1.093030 2.797219 6.813853 7.502636 8.058413 8.352781 2.442124 6.143671 1.771024 0.000000 3.214792 4.360882 2.477162 4.602286 2.857439 4.175713 2.181864 4.101015 5.132030 5.168543 1.090180 2.825718 6.433900 6.468017 7.513316 7.521344 3.060274 4.697221 1.775989 1.770019 0.000000 2.901172 3.083542 2.650743 4.675363 2.895897 4.531560 2.190709 4.156545 5.200198 5.362198 2.825214 1.092052 6.422163 6.665875 7.538174 7.639666 3.060833 5.054703 3.828865 3.158294 2.656435 0.000000 3.292879 3.058232 3.780747 3.746028 2.740462 4.804569 2.175464 3.508736 4.632644 5.182365 3.502203 1.091729 5.593907 6.472526 6.797588 7.174857 2.477490 5.526975 4.326299 3.789945 3.826714 1.779188 0.000000 4.189055 4.413067 4.150471 4.453441 3.446672 5.693820 2.136892 4.408771 5.742655 6.277559 2.793069 1.092355 6.779256 7.648295 8.056956 8.433747 2.427871 6.398676 3.781846 2.588360 3.164812 1.762669 1.770244 0.000000 4.955180 5.102395 6.289979 2.499471 4.039787 4.566826 5.069572 2.655918 2.143816 3.392181 6.092704 5.977266 1.082306 3.875697 2.150043 3.395679 4.658817 5.430320 5.788822 6.826858 6.725785 6.635184 5.588640 6.716009 0.000000 4.154810 4.458549 5.018987 5.735955 4.936217 2.648670 6.419385 4.672903 3.409012 2.145668 6.924558 7.153173 3.877216 1.083823 3.410561 2.159123 6.877931 2.368152 6.677621 8.009112 6.785801 7.049101 7.074469 8.207927 4.959399 0.000000 6.215167 6.247952 7.556890 4.852343 5.848279 5.279838 7.146627 4.624384 3.404373 3.870199 8.059571 8.020206 2.144526 3.401830 1.082917 2.157719 6.940050 5.813660 7.674523 8.931582 8.498937 8.480584 7.609907 8.889977 2.480793 4.305608 0.000000 5.908046 5.994973 7.057104 6.067682 6.176150 4.566483 7.664173 5.358441 3.878927 3.383834 8.379795 8.484971 3.390997 2.139440 2.156685 1.083648 7.803093 4.663130 8.016358 9.401502 8.513126 8.642504 8.204417 9.492718 4.293841 2.480399 2.487134 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8711,-1.1993,.1995;.6719,-1.4126,1.6331;1.947,-1.9327,-.4518;.0694,2.5248,.0164;1.0369,.4628,-.1018;-.5235,-1.4664,-.6763;2.4293,1.0506,-.1177;-.0819,1.3084,-.0157;-1.4266,.6871,-.0171;-1.6341,-.6617,-.3485;3.1163,.7983,-1.4568;3.2608,.6202,1.09;-2.5392,1.4911,.2723;-2.9231,-1.1913,-.4065;-3.8221,.9686,.2208;-4.0105,-.3734,-.1274;2.2307,2.1152,-.0251;-.7051,-2.4615,-.806;2.4819,1.124,-2.2841;4.0427,1.3776,-1.4867;3.3653,-.254,-1.595;3.5377,-.4354,1.0496;2.7302,.8152,2.024;4.1842,1.2039,1.092;-2.3761,2.5288,.5331;-3.0583,-2.2347,-.6667;-4.6738,1.5972,.4491;-5.0109,-.7876,-.1711; 0.9471682 0.3924903 0.3183304 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= 432 RedAO= T EigKep= 1.45D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.44D-07 NBFU= 431 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.88017936872 -1121.88017936883 -0.000000000101 -1121.88017937 2 1.118370702061e+03 -5.290542658257e+03 1.722203114425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 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. PT201.400S Tue Apr 4 14:30:28 2023 -89.12126 -19.15689 -19.15350 -19.12551 -14.38769 -14.38275 -10.31640 -10.25184 -10.22719 -10.20850 -10.19504 -10.19425 -10.19155 -10.18416 -10.16201 -10.15824 -8.18033 -6.14306 -6.14284 -6.14208 -1.17044 -1.07644 -1.04872 -0.99037 -0.95370 -0.87475 -0.80590 -0.77980 -0.76998 -0.70378 -0.69332 -0.67607 -0.64270 -0.61419 -0.59803 -0.55904 -0.55355 -0.52423 -0.50965 -0.49613 -0.48754 -0.47393 -0.46431 -0.45390 -0.45062 -0.44514 -0.42416 -0.40920 -0.40541 -0.39934 -0.39116 -0.38390 -0.37245 -0.36904 -0.36560 -0.36207 -0.35465 -0.33950 -0.33069 -0.30012 -0.29202 -0.27783 -0.25296 -0.07247 -0.02887 -0.00150 0.00721 0.01447 0.01904 0.02882 0.03072 0.03306 0.03712 0.04041 0.04739 0.05167 0.05901 0.05946 0.06329 0.06526 0.07204 0.07716 0.08452 0.08680 0.08939 0.09575 0.09989 0.10715 0.11293 0.11664 0.12072 0.12387 0.13037 0.13677 0.13822 0.14004 0.14686 0.14918 0.15276 0.16141 0.16447 0.16623 0.16709 0.17095 0.17647 0.17864 0.18858 0.19215 0.19892 0.20090 0.20258 0.20643 0.21083 0.21537 0.21771 0.22009 0.22491 0.23026 0.23215 0.23796 0.24152 0.24510 0.24970 0.25521 0.25633 0.26238 0.26597 0.26844 0.27403 0.27797 0.28053 0.28305 0.28945 0.29202 0.29989 0.30357 0.30588 0.30869 0.31811 0.32432 0.32488 0.33080 0.33462 0.33684 0.34038 0.35424 0.35964 0.36108 0.37754 0.38553 0.38996 0.39695 0.40903 0.41781 0.42476 0.42719 0.44700 0.44999 0.45417 0.46410 0.46919 0.49249 0.50366 0.51685 0.52398 0.54226 0.54432 0.54841 0.55695 0.56765 0.57519 0.58397 0.58877 0.59205 0.61442 0.61692 0.61872 0.62824 0.63760 0.65101 0.66299 0.66532 0.66957 0.67668 0.68850 0.69436 0.70054 0.70668 0.71268 0.72391 0.73101 0.73535 0.74399 0.74869 0.75230 0.76608 0.77726 0.78404 0.79743 0.81194 0.83024 0.83846 0.85036 0.85678 0.86580 0.87179 0.88014 0.89819 0.90240 0.91047 0.92864 0.93592 0.93943 0.96597 0.98058 0.99302 1.00006 1.01380 1.01631 1.02642 1.03821 1.04810 1.06123 1.06970 1.07764 1.10115 1.11149 1.12538 1.13238 1.14330 1.15780 1.16821 1.17867 1.19168 1.19548 1.20280 1.21895 1.22163 1.24655 1.26238 1.28315 1.30216 1.30705 1.33085 1.35767 1.41216 1.41911 1.43124 1.46012 1.46324 1.48309 1.49203 1.49515 1.49870 1.51521 1.52301 1.54373 1.54795 1.55141 1.55887 1.56322 1.57639 1.58890 1.62126 1.62195 1.63134 1.64118 1.64857 1.65997 1.66627 1.68690 1.69670 1.72047 1.73485 1.74224 1.74945 1.75881 1.76616 1.78379 1.79662 1.80410 1.82514 1.85056 1.85643 1.87128 1.87279 1.89274 1.90601 1.91216 1.92587 1.93548 1.95786 1.95801 1.96926 1.97612 2.00187 2.02376 2.03394 2.04552 2.05759 2.07736 2.10404 2.11360 2.14710 2.18485 2.20140 2.21661 2.23902 2.24037 2.26858 2.28960 2.31523 2.35982 2.36628 2.39318 2.40332 2.42313 2.43428 2.47215 2.47804 2.48580 2.50772 2.51880 2.53262 2.53548 2.56307 2.57645 2.58791 2.59965 2.62320 2.64135 2.66755 2.66833 2.68985 2.70437 2.71506 2.72440 2.73111 2.73548 2.75728 2.76203 2.76534 2.77570 2.79307 2.79697 2.81072 2.81880 2.82558 2.83214 2.84513 2.86106 2.86460 2.87730 2.88382 2.89767 2.91124 2.92682 2.94018 2.95097 2.96136 2.96953 2.97670 3.00054 3.01232 3.07778 3.12524 3.17113 3.18034 3.21033 3.21341 3.32530 3.33189 3.37451 3.39696 3.40634 3.43784 3.45914 3.52940 3.55303 3.58056 3.59935 3.62886 3.66611 3.78119 3.79588 3.84362 3.84989 3.86370 3.90966 3.93311 3.94870 4.02958 4.06393 4.07727 4.16509 4.30117 4.30979 4.35947 4.46782 4.83175 4.86565 4.94081 5.01742 5.05622 5.06600 5.08057 5.11048 5.16290 5.25242 5.29856 5.75901 8.16208 17.35775 17.40827 17.48893 23.58593 23.82300 23.84955 23.92357 23.94772 23.97937 24.00504 24.03703 24.08797 24.17984 35.49223 35.55178 49.85936 49.90245 50.02344 189.26642 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.605453 -0.190854 -0.277692 -0.395593 -0.092676 -0.406391 -0.317330 -0.171490 1.965874 -0.970647 -0.461497 -0.422782 -0.620085 -0.177843 -0.172152 -0.250452 0.206660 0.407427 0.161738 0.169346 0.172408 0.184311 0.177397 0.175828 0.175524 0.171401 0.173615 0.180504 -0.00000 -4.1915 -1.6832 -2.2183 5.0322 -78.9692 -105.5205 -108.7768 13.1503 0.7264 6.3879 18.7864 -7.7650 -11.0213 13.1503 0.7264 6.3879 -44.2217 -51.2570 -6.6012 -27.3770 20.5273 4.8171 10.4466 6.9058 -8.1168 -10.9317 -2807.0743 -1155.7547 -448.1594 75.4952 -0.2526 44.3160 34.1515 -4.0644 11.9859 -678.8869 -655.3424 -268.7058 22.5812 6.3324 10.6367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-04-04T00:00:00.000 0 Wavefunction bentazon CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1121.8801794 RMSD=3.022e-10 Dipole=1.6410213,-0.6989868,0.8591422 Quadrupole=13.7523925,-5.3520457,-8.4003468,-9.9926813,0.2897876,-4.7016063 PG=C01 [X(C10H12N2O3S1)] 0 -0.9084856947 -1.1903559187 -0.1994074477 0 -0.7102949184 -1.3744231316 -1.6371283872 0 -1.9928469715 -1.9261424075 0.4350358932 0 -0.0666946289 2.519854152 0.065743113 0 -1.0565784479 0.4664220116 0.1380808848 0 0.4823716993 -1.4916465332 0.6713057467 0 -2.4425701895 1.0687950463 0.1659594184 0 0.0713856149 1.3015014294 0.0712835996 0 1.4092972422 0.6658385747 0.0599894736 0 1.6018860234 -0.6920774624 0.3619032129 0 -3.1334647785 0.7947371335 1.498806425 0 -3.2776066539 0.6739664912 -1.0514444627 0 2.5307809478 1.4638726869 -0.2109685016 0 2.8850718962 -1.2367414935 0.4091859729 0 3.8078825356 0.9264514391 -0.1700964227 0 3.9814849685 -0.4248393679 0.1487460435 0 -2.2322954804 2.1329324275 0.0967837789 0 0.6530975754 -2.4913045874 0.7793203351 0 -2.4962889098 1.09532104 2.3334652788 0 -4.0535757363 1.3832566533 1.5407001241 0 -3.3939063835 -0.2576170185 1.6137583919 0 -3.5658848197 -0.3792090669 -1.0343132088 0 -2.7440372408 0.8836156878 -1.9805427522 0 -4.194576916 1.2675155146 -1.0412237917 0 2.3791375343 2.5086931399 -0.4491700905 0 3.0086807728 -2.2870101461 0.6465239654 0 4.6665515109 1.550661432 -0.3840115601 0 4.9773148809 -0.8507173181 0.1840047507 Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9085,-1.1904,-.1994;-.7103,-1.3744,-1.6371;-1.9928,-1.9261,.435;-.0667,2.5199,.0657;-1.0566,.4664,.1381;.4824,-1.4916,.6713;-2.4426,1.0688,.166;.0714,1.3015,.0713;1.4093,.6658,.06;1.6019,-.6921,.3619;-3.1335,.7947,1.4988;-3.2776,.674,-1.0514;2.5308,1.4639,-.211;2.8851,-1.2367,.4092;3.8079,.9265,-.1701;3.9815,-.4248,.1487;-2.2323,2.1329,.0968;.6531,-2.4913,.7793;-2.4963,1.0953,2.3335;-4.0536,1.3833,1.5407;-3.3939,-.2576,1.6138;-3.5659,-.3792,-1.0343;-2.744,.8836,-1.9805;-4.1946,1.2675,-1.0412;2.3791,2.5087,-.4492;3.0087,-2.287,.6465;4.6666,1.5507,-.384;4.9773,-.8507,.184; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bentazon CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 448 A 432 A 432 686 448 63 63 1328.1124822202 28 28 28 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 -0.0318481140 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.462943 0.000000 1.455933 2.498639 0.000000 3.813735 4.298766 4.859354 0.000000 1.697275 2.580696 2.586338 2.280721 0.000000 1.668353 2.600973 2.524147 4.093937 2.546906 0.000000 2.755117 3.495886 3.040445 2.785750 1.511491 3.920015 0.000000 2.691240 3.269598 3.848514 1.226165 1.405035 2.886280 2.526478 0.000000 2.980749 3.396402 4.293438 2.369801 2.475158 2.426446 3.874337 1.481284 0.000000 2.620175 3.131757 3.801364 3.631580 2.908548 1.410090 4.415506 2.530069 1.404343 0.000000 3.431480 4.517864 3.136208 3.799313 2.504560 4.357359 1.526081 3.544813 4.766917 5.091828 0.000000 3.132794 3.336168 3.258957 3.868509 2.528045 4.668531 1.528152 3.587488 4.816889 5.260521 2.557175 0.000000 4.344378 4.538108 5.689704 2.817542 3.739771 3.702632 5.003237 2.480858 1.402855 2.416433 5.954389 5.921800 0.000000 3.842345 4.139205 4.926463 4.789874 4.302426 2.430360 5.810200 3.804430 2.433035 1.394798 6.444918 6.615350 2.793462 0.000000 5.169706 5.278270 6.492453 4.196058 4.895874 4.196925 6.261099 3.763022 2.423648 2.787307 7.140370 7.144556 1.386175 2.422096 0.000000 4.961758 5.109193 6.166726 5.006582 5.116302 3.695259 6.595432 4.274942 2.795283 2.404026 7.343878 7.439237 2.408562 1.388933 1.399209 0.000000 3.589491 4.198152 4.080176 2.200113 2.039920 4.564764 1.086917 2.449260 3.926183 4.769897 2.137414 2.130654 4.819673 6.135124 6.165271 6.719819 0.000000 2.255863 2.990901 2.727446 5.112632 3.475964 1.019868 4.757487 3.901933 3.325181 2.076452 5.064957 5.368526 4.488852 2.587013 4.747117 3.968131 5.493170 0.000000 3.763095 5.005499 3.603710 3.615907 2.699628 4.281074 2.168334 3.428254 4.539466 4.886398 1.092245 3.499373 5.646362 6.172553 6.785198 7.003245 2.479733 5.019750 0.000000 4.420752 5.374097 4.052310 4.400292 3.433645 5.440196 2.141060 4.379632 5.705276 6.138471 1.093030 2.797219 6.813853 7.502636 8.058413 8.352781 2.442124 6.143671 1.771024 0.000000 3.214792 4.360882 2.477162 4.602286 2.857439 4.175713 2.181864 4.101015 5.132030 5.168543 1.090180 2.825718 6.433900 6.468017 7.513316 7.521344 3.060274 4.697221 1.775989 1.770019 0.000000 2.901172 3.083542 2.650743 4.675363 2.895897 4.531560 2.190709 4.156545 5.200198 5.362198 2.825214 1.092052 6.422163 6.665875 7.538174 7.639666 3.060833 5.054703 3.828865 3.158294 2.656435 0.000000 3.292879 3.058232 3.780747 3.746028 2.740462 4.804569 2.175464 3.508736 4.632644 5.182365 3.502203 1.091729 5.593907 6.472526 6.797588 7.174857 2.477490 5.526975 4.326299 3.789945 3.826714 1.779188 0.000000 4.189055 4.413067 4.150471 4.453441 3.446672 5.693820 2.136892 4.408771 5.742655 6.277559 2.793069 1.092355 6.779256 7.648295 8.056956 8.433747 2.427871 6.398676 3.781846 2.588360 3.164812 1.762669 1.770244 0.000000 4.955180 5.102395 6.289979 2.499471 4.039787 4.566826 5.069572 2.655918 2.143816 3.392181 6.092704 5.977266 1.082306 3.875697 2.150043 3.395679 4.658817 5.430320 5.788822 6.826858 6.725785 6.635184 5.588640 6.716009 0.000000 4.154810 4.458549 5.018987 5.735955 4.936217 2.648670 6.419385 4.672903 3.409012 2.145668 6.924558 7.153173 3.877216 1.083823 3.410561 2.159123 6.877931 2.368152 6.677621 8.009112 6.785801 7.049101 7.074469 8.207927 4.959399 0.000000 6.215167 6.247952 7.556890 4.852343 5.848279 5.279838 7.146627 4.624384 3.404373 3.870199 8.059571 8.020206 2.144526 3.401830 1.082917 2.157719 6.940050 5.813660 7.674523 8.931582 8.498937 8.480584 7.609907 8.889977 2.480793 4.305608 0.000000 5.908046 5.994973 7.057104 6.067682 6.176150 4.566483 7.664173 5.358441 3.878927 3.383834 8.379795 8.484971 3.390997 2.139440 2.156685 1.083648 7.803093 4.663130 8.016358 9.401502 8.513126 8.642504 8.204417 9.492718 4.293841 2.480399 2.487134 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8711,-1.1993,.1995;.6719,-1.4126,1.6331;1.947,-1.9327,-.4518;.0694,2.5248,.0164;1.0369,.4628,-.1018;-.5235,-1.4664,-.6763;2.4293,1.0506,-.1177;-.0819,1.3084,-.0157;-1.4266,.6871,-.0171;-1.6341,-.6617,-.3485;3.1163,.7983,-1.4568;3.2608,.6202,1.09;-2.5392,1.4911,.2723;-2.9231,-1.1913,-.4065;-3.8221,.9686,.2208;-4.0105,-.3734,-.1274;2.2307,2.1152,-.0251;-.7051,-2.4615,-.806;2.4819,1.124,-2.2841;4.0427,1.3776,-1.4867;3.3653,-.254,-1.595;3.5377,-.4354,1.0496;2.7302,.8152,2.024;4.1842,1.2039,1.092;-2.3761,2.5288,.5331;-3.0583,-2.2347,-.6667;-4.6738,1.5972,.4491;-5.0109,-.7876,-.1711; 0.9471682 0.3924903 0.3183304 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= 432 RedAO= T EigKep= 1.45D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.44D-07 NBFU= 431 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.88017936872 -1121.88017936877 -0.000000000044 -1121.88017937 2 1.118370702061e+03 -5.290542658257e+03 1.722203114425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 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 4.2177 293.96 0.0686 0.000 62 65 -0.14680 63 64 0.68535 -1121.72518294 2 Singlet-A 4.8271 256.85 0.0281 0.000 60 64 0.58820 61 64 -0.14978 62 64 0.32567 3 Singlet-A 5.0339 246.30 0.1546 0.000 60 64 -0.27353 61 64 0.22317 62 64 0.54303 63 65 0.25362 4 Singlet-A 5.3882 230.10 0.0566 0.000 60 64 0.23606 61 64 0.64520 62 64 -0.10741 5 Singlet-A 5.7097 217.15 0.6272 0.000 62 64 -0.25863 63 65 0.61343 6 Singlet-A 5.9836 207.21 0.0452 0.000 59 64 -0.24210 62 65 -0.40830 63 66 0.43866 63 67 -0.21343 7 Singlet-A 6.1039 203.12 0.0246 0.000 59 64 0.31338 62 65 0.30621 63 66 0.50105 63 68 -0.14204 8 Singlet-A 6.3033 196.70 0.0891 0.000 59 64 -0.35440 63 66 0.17900 63 67 0.53046 63 68 -0.11622 63 70 0.11462 9 Singlet-A 6.3513 195.21 0.0498 0.000 59 64 0.42291 62 65 -0.26072 63 67 0.34134 63 68 0.21173 63 69 -0.16160 63 70 0.12895 63 72 -0.10786 10 Singlet-A 6.4401 192.52 0.0342 0.000 60 65 -0.13293 61 65 0.67992 PT5257.100S Tue Apr 4 14:41:28 2023 -89.12126 -19.15689 -19.15350 -19.12551 -14.38769 -14.38275 -10.31640 -10.25184 -10.22719 -10.20850 -10.19504 -10.19425 -10.19155 -10.18416 -10.16201 -10.15824 -8.18033 -6.14306 -6.14284 -6.14208 -1.17044 -1.07644 -1.04872 -0.99037 -0.95370 -0.87475 -0.80590 -0.77980 -0.76998 -0.70378 -0.69332 -0.67607 -0.64270 -0.61419 -0.59803 -0.55904 -0.55355 -0.52423 -0.50965 -0.49613 -0.48754 -0.47393 -0.46431 -0.45390 -0.45062 -0.44514 -0.42416 -0.40920 -0.40541 -0.39934 -0.39116 -0.38390 -0.37245 -0.36904 -0.36560 -0.36207 -0.35465 -0.33950 -0.33069 -0.30012 -0.29202 -0.27783 -0.25296 -0.07247 -0.02887 -0.00150 0.00721 0.01447 0.01904 0.02882 0.03072 0.03306 0.03712 0.04041 0.04739 0.05167 0.05901 0.05946 0.06329 0.06526 0.07204 0.07716 0.08452 0.08680 0.08939 0.09575 0.09989 0.10715 0.11293 0.11664 0.12072 0.12387 0.13037 0.13677 0.13822 0.14004 0.14686 0.14918 0.15276 0.16141 0.16447 0.16623 0.16709 0.17095 0.17647 0.17864 0.18858 0.19215 0.19892 0.20090 0.20258 0.20643 0.21083 0.21537 0.21771 0.22009 0.22491 0.23026 0.23215 0.23796 0.24152 0.24510 0.24970 0.25521 0.25633 0.26238 0.26597 0.26844 0.27403 0.27797 0.28053 0.28305 0.28945 0.29202 0.29989 0.30357 0.30588 0.30869 0.31811 0.32432 0.32488 0.33080 0.33462 0.33684 0.34038 0.35424 0.35964 0.36108 0.37754 0.38553 0.38996 0.39695 0.40903 0.41781 0.42476 0.42719 0.44700 0.44999 0.45417 0.46410 0.46919 0.49249 0.50366 0.51685 0.52398 0.54226 0.54432 0.54841 0.55695 0.56765 0.57519 0.58397 0.58877 0.59205 0.61442 0.61692 0.61872 0.62824 0.63760 0.65101 0.66299 0.66532 0.66957 0.67668 0.68850 0.69436 0.70054 0.70668 0.71268 0.72391 0.73101 0.73535 0.74399 0.74869 0.75230 0.76608 0.77726 0.78404 0.79743 0.81194 0.83024 0.83846 0.85036 0.85678 0.86580 0.87179 0.88014 0.89819 0.90240 0.91047 0.92864 0.93592 0.93943 0.96597 0.98058 0.99302 1.00006 1.01380 1.01631 1.02642 1.03821 1.04810 1.06123 1.06970 1.07764 1.10115 1.11149 1.12538 1.13238 1.14330 1.15780 1.16821 1.17867 1.19168 1.19548 1.20280 1.21895 1.22163 1.24655 1.26238 1.28315 1.30216 1.30705 1.33085 1.35767 1.41216 1.41911 1.43124 1.46012 1.46324 1.48309 1.49203 1.49515 1.49870 1.51521 1.52301 1.54373 1.54795 1.55141 1.55887 1.56322 1.57639 1.58890 1.62126 1.62195 1.63134 1.64118 1.64857 1.65997 1.66627 1.68690 1.69670 1.72047 1.73485 1.74224 1.74945 1.75881 1.76616 1.78379 1.79662 1.80410 1.82514 1.85056 1.85643 1.87128 1.87279 1.89274 1.90601 1.91216 1.92587 1.93548 1.95786 1.95801 1.96926 1.97612 2.00187 2.02376 2.03394 2.04552 2.05759 2.07736 2.10404 2.11360 2.14710 2.18485 2.20140 2.21661 2.23902 2.24037 2.26858 2.28960 2.31523 2.35982 2.36628 2.39318 2.40332 2.42313 2.43428 2.47215 2.47804 2.48580 2.50772 2.51880 2.53262 2.53548 2.56307 2.57645 2.58791 2.59965 2.62320 2.64135 2.66755 2.66833 2.68985 2.70437 2.71506 2.72440 2.73111 2.73548 2.75728 2.76203 2.76534 2.77570 2.79307 2.79697 2.81072 2.81880 2.82558 2.83214 2.84513 2.86106 2.86460 2.87730 2.88382 2.89767 2.91124 2.92682 2.94018 2.95097 2.96136 2.96953 2.97670 3.00054 3.01232 3.07778 3.12524 3.17113 3.18034 3.21033 3.21341 3.32530 3.33189 3.37451 3.39696 3.40634 3.43784 3.45914 3.52940 3.55303 3.58056 3.59935 3.62886 3.66611 3.78119 3.79588 3.84362 3.84989 3.86370 3.90966 3.93311 3.94870 4.02958 4.06393 4.07727 4.16509 4.30117 4.30979 4.35947 4.46782 4.83175 4.86565 4.94081 5.01742 5.05622 5.06600 5.08057 5.11048 5.16290 5.25242 5.29856 5.75901 8.16208 17.35775 17.40827 17.48893 23.58593 23.82300 23.84955 23.92357 23.94772 23.97937 24.00504 24.03703 24.08797 24.17984 35.49223 35.55178 49.85936 49.90245 50.02344 189.26642 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.605453 -0.190854 -0.277692 -0.395593 -0.092676 -0.406391 -0.317330 -0.171490 1.965874 -0.970647 -0.461497 -0.422782 -0.620085 -0.177843 -0.172152 -0.250452 0.206660 0.407427 0.161738 0.169346 0.172408 0.184311 0.177397 0.175828 0.175524 0.171401 0.173615 0.180504 -0.00000 -4.1915 -1.6832 -2.2183 5.0322 -78.9692 -105.5205 -108.7768 13.1503 0.7264 6.3879 18.7864 -7.7650 -11.0213 13.1503 0.7264 6.3879 -44.2217 -51.2570 -6.6012 -27.3770 20.5273 4.8171 10.4466 6.9058 -8.1168 -10.9317 -2807.0743 -1155.7547 -448.1594 75.4952 -0.2526 44.3160 34.1515 -4.0644 11.9859 -678.8869 -655.3424 -268.7058 22.5812 6.3324 10.6367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-04-04T00:00:00.000 0 Electronicspectrum bentazon CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1121.8801794 RMSD=2.277e-10 PG=C01 [X(C10H12N2O3S1)] 0 -0.9084856947 -1.1903559187 -0.1994074477 0 -0.7102949184 -1.3744231316 -1.6371283872 0 -1.9928469715 -1.9261424075 0.4350358932 0 -0.0666946289 2.519854152 0.065743113 0 -1.0565784479 0.4664220116 0.1380808848 0 0.4823716993 -1.4916465332 0.6713057467 0 -2.4425701895 1.0687950463 0.1659594184 0 0.0713856149 1.3015014294 0.0712835996 0 1.4092972422 0.6658385747 0.0599894736 0 1.6018860234 -0.6920774624 0.3619032129 0 -3.1334647785 0.7947371335 1.498806425 0 -3.2776066539 0.6739664912 -1.0514444627 0 2.5307809478 1.4638726869 -0.2109685016 0 2.8850718962 -1.2367414935 0.4091859729 0 3.8078825356 0.9264514391 -0.1700964227 0 3.9814849685 -0.4248393679 0.1487460435 0 -2.2322954804 2.1329324275 0.0967837789 0 0.6530975754 -2.4913045874 0.7793203351 0 -2.4962889098 1.09532104 2.3334652788 0 -4.0535757363 1.3832566533 1.5407001241 0 -3.3939063835 -0.2576170185 1.6137583919 0 -3.5658848197 -0.3792090669 -1.0343132088 0 -2.7440372408 0.8836156878 -1.9805427522 0 -4.194576916 1.2675155146 -1.0412237917 0 2.3791375343 2.5086931399 -0.4491700905 0 3.0086807728 -2.2870101461 0.6465239654 0 4.6665515109 1.550661432 -0.3840115601 0 4.9773148809 -0.8507173181 0.1840047507 Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9085,-1.1904,-.1994;-.7103,-1.3744,-1.6371;-1.9928,-1.9261,.435;-.0667,2.5199,.0657;-1.0566,.4664,.1381;.4824,-1.4916,.6713;-2.4426,1.0688,.166;.0714,1.3015,.0713;1.4093,.6658,.06;1.6019,-.6921,.3619;-3.1335,.7947,1.4988;-3.2776,.674,-1.0514;2.5308,1.4639,-.211;2.8851,-1.2367,.4092;3.8079,.9265,-.1701;3.9815,-.4248,.1487;-2.2323,2.1329,.0968;.6531,-2.4913,.7793;-2.4963,1.0953,2.3335;-4.0536,1.3833,1.5407;-3.3939,-.2576,1.6138;-3.5659,-.3792,-1.0343;-2.744,.8836,-1.9805;-4.1946,1.2675,-1.0412;2.3791,2.5087,-.4492;3.0087,-2.287,.6465;4.6666,1.5507,-.384;4.9773,-.8507,.184; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bentazon CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 836 A 740 A 740 1074 836 63 63 1328.1124822202 28 28 28 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 -0.0318481140 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.462943 0.000000 1.455933 2.498639 0.000000 3.813735 4.298766 4.859354 0.000000 1.697275 2.580696 2.586338 2.280721 0.000000 1.668353 2.600973 2.524147 4.093937 2.546906 0.000000 2.755117 3.495886 3.040445 2.785750 1.511491 3.920015 0.000000 2.691240 3.269598 3.848514 1.226165 1.405035 2.886280 2.526478 0.000000 2.980749 3.396402 4.293438 2.369801 2.475158 2.426446 3.874337 1.481284 0.000000 2.620175 3.131757 3.801364 3.631580 2.908548 1.410090 4.415506 2.530069 1.404343 0.000000 3.431480 4.517864 3.136208 3.799313 2.504560 4.357359 1.526081 3.544813 4.766917 5.091828 0.000000 3.132794 3.336168 3.258957 3.868509 2.528045 4.668531 1.528152 3.587488 4.816889 5.260521 2.557175 0.000000 4.344378 4.538108 5.689704 2.817542 3.739771 3.702632 5.003237 2.480858 1.402855 2.416433 5.954389 5.921800 0.000000 3.842345 4.139205 4.926463 4.789874 4.302426 2.430360 5.810200 3.804430 2.433035 1.394798 6.444918 6.615350 2.793462 0.000000 5.169706 5.278270 6.492453 4.196058 4.895874 4.196925 6.261099 3.763022 2.423648 2.787307 7.140370 7.144556 1.386175 2.422096 0.000000 4.961758 5.109193 6.166726 5.006582 5.116302 3.695259 6.595432 4.274942 2.795283 2.404026 7.343878 7.439237 2.408562 1.388933 1.399209 0.000000 3.589491 4.198152 4.080176 2.200113 2.039920 4.564764 1.086917 2.449260 3.926183 4.769897 2.137414 2.130654 4.819673 6.135124 6.165271 6.719819 0.000000 2.255863 2.990901 2.727446 5.112632 3.475964 1.019868 4.757487 3.901933 3.325181 2.076452 5.064957 5.368526 4.488852 2.587013 4.747117 3.968131 5.493170 0.000000 3.763095 5.005499 3.603710 3.615907 2.699628 4.281074 2.168334 3.428254 4.539466 4.886398 1.092245 3.499373 5.646362 6.172553 6.785198 7.003245 2.479733 5.019750 0.000000 4.420752 5.374097 4.052310 4.400292 3.433645 5.440196 2.141060 4.379632 5.705276 6.138471 1.093030 2.797219 6.813853 7.502636 8.058413 8.352781 2.442124 6.143671 1.771024 0.000000 3.214792 4.360882 2.477162 4.602286 2.857439 4.175713 2.181864 4.101015 5.132030 5.168543 1.090180 2.825718 6.433900 6.468017 7.513316 7.521344 3.060274 4.697221 1.775989 1.770019 0.000000 2.901172 3.083542 2.650743 4.675363 2.895897 4.531560 2.190709 4.156545 5.200198 5.362198 2.825214 1.092052 6.422163 6.665875 7.538174 7.639666 3.060833 5.054703 3.828865 3.158294 2.656435 0.000000 3.292879 3.058232 3.780747 3.746028 2.740462 4.804569 2.175464 3.508736 4.632644 5.182365 3.502203 1.091729 5.593907 6.472526 6.797588 7.174857 2.477490 5.526975 4.326299 3.789945 3.826714 1.779188 0.000000 4.189055 4.413067 4.150471 4.453441 3.446672 5.693820 2.136892 4.408771 5.742655 6.277559 2.793069 1.092355 6.779256 7.648295 8.056956 8.433747 2.427871 6.398676 3.781846 2.588360 3.164812 1.762669 1.770244 0.000000 4.955180 5.102395 6.289979 2.499471 4.039787 4.566826 5.069572 2.655918 2.143816 3.392181 6.092704 5.977266 1.082306 3.875697 2.150043 3.395679 4.658817 5.430320 5.788822 6.826858 6.725785 6.635184 5.588640 6.716009 0.000000 4.154810 4.458549 5.018987 5.735955 4.936217 2.648670 6.419385 4.672903 3.409012 2.145668 6.924558 7.153173 3.877216 1.083823 3.410561 2.159123 6.877931 2.368152 6.677621 8.009112 6.785801 7.049101 7.074469 8.207927 4.959399 0.000000 6.215167 6.247952 7.556890 4.852343 5.848279 5.279838 7.146627 4.624384 3.404373 3.870199 8.059571 8.020206 2.144526 3.401830 1.082917 2.157719 6.940050 5.813660 7.674523 8.931582 8.498937 8.480584 7.609907 8.889977 2.480793 4.305608 0.000000 5.908046 5.994973 7.057104 6.067682 6.176150 4.566483 7.664173 5.358441 3.878927 3.383834 8.379795 8.484971 3.390997 2.139440 2.156685 1.083648 7.803093 4.663130 8.016358 9.401502 8.513126 8.642504 8.204417 9.492718 4.293841 2.480399 2.487134 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8711,-1.1993,.1995;.6719,-1.4126,1.6331;1.947,-1.9327,-.4518;.0694,2.5248,.0164;1.0369,.4628,-.1018;-.5235,-1.4664,-.6763;2.4293,1.0506,-.1177;-.0819,1.3084,-.0157;-1.4266,.6871,-.0171;-1.6341,-.6617,-.3485;3.1163,.7983,-1.4568;3.2608,.6202,1.09;-2.5392,1.4911,.2723;-2.9231,-1.1913,-.4065;-3.8221,.9686,.2208;-4.0105,-.3734,-.1274;2.2307,2.1152,-.0251;-.7051,-2.4615,-.806;2.4819,1.124,-2.2841;4.0427,1.3776,-1.4867;3.3653,-.254,-1.595;3.5377,-.4354,1.0496;2.7302,.8152,2.024;4.1842,1.2039,1.092;-2.3761,2.5288,.5331;-3.0583,-2.2347,-.6667;-4.6738,1.5972,.4491;-5.0109,-.7876,-.1711; 0.9471682 0.3924903 0.3183304 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= 740 RedAO= T EigKep= 1.03D-06 NBF= 740 NBsUse= 738 1.00D-06 EigRej= 8.93D-07 NBFU= 738 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= 832 832 832 832 832 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.88367160967 -1121.98103898765 -0.097367377982 -1121.97734658311 0.003692404539 -1121.98374558138 -0.006398998270 -1121.98390490083 -0.000159319455 -1121.98392098708 -0.000016086245 -1121.98392378210 -0.000002795024 -1121.98392396976 -0.000000187660 -1121.98392399229 -0.000000022529 -1121.98392399371 -0.000000001418 -1121.98392399381 -0.000000000096 -1121.98392399383 -0.000000000022 -1121.98392399378 0.000000000054 -1121.98392399 13 1.117991867755e+03 -5.290968589924e+03 1.722904135773e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323208675 LenY= 11322508943 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. PT6618.100S Tue Apr 4 14:55:17 2023 -89.09858 -19.15358 -19.14996 -19.12331 -14.38446 -14.37916 -10.31210 -10.24911 -10.22473 -10.20602 -10.19302 -10.19243 -10.18944 -10.18227 -10.16011 -10.15671 -8.15133 -6.11530 -6.11443 -6.11293 -1.15440 -1.07141 -1.03665 -0.98332 -0.94796 -0.87140 -0.80308 -0.77630 -0.76668 -0.69741 -0.69152 -0.67223 -0.63916 -0.61077 -0.59252 -0.55615 -0.54762 -0.51954 -0.50423 -0.49239 -0.48483 -0.47119 -0.46184 -0.45103 -0.44915 -0.44332 -0.42267 -0.40754 -0.40344 -0.39782 -0.38963 -0.38233 -0.37091 -0.36755 -0.36426 -0.36080 -0.35375 -0.33840 -0.32965 -0.29833 -0.29064 -0.27689 -0.25192 -0.07121 -0.02841 -0.00101 0.00896 0.01377 0.01890 0.02797 0.02976 0.03287 0.03676 0.04202 0.04730 0.05283 0.05803 0.06125 0.06235 0.06410 0.07068 0.07680 0.08348 0.08594 0.08949 0.09335 0.09827 0.10510 0.11075 0.11472 0.12058 0.12205 0.12854 0.13526 0.13548 0.13770 0.14424 0.14666 0.15085 0.15800 0.16144 0.16318 0.16335 0.16836 0.17337 0.17499 0.18399 0.18746 0.19174 0.19596 0.19771 0.20060 0.20533 0.20866 0.21236 0.21557 0.22046 0.22565 0.22714 0.23434 0.23635 0.24128 0.24234 0.24627 0.25084 0.25662 0.25812 0.26022 0.26706 0.26990 0.27325 0.27549 0.28240 0.28713 0.28823 0.29011 0.29642 0.30498 0.30995 0.31079 0.31322 0.31697 0.31897 0.32826 0.33538 0.33855 0.34278 0.34427 0.35288 0.35661 0.36114 0.36697 0.37157 0.37274 0.37912 0.38537 0.39094 0.39705 0.40693 0.41120 0.41570 0.41623 0.43071 0.44205 0.44537 0.44991 0.45183 0.45386 0.46270 0.46867 0.47374 0.47910 0.48610 0.49276 0.49730 0.50223 0.50317 0.51638 0.52133 0.53378 0.53459 0.54571 0.55117 0.55600 0.55763 0.55945 0.56677 0.56888 0.57930 0.58104 0.58327 0.59392 0.59641 0.59905 0.60570 0.60848 0.61447 0.61888 0.62509 0.62950 0.63658 0.64648 0.64690 0.65237 0.65916 0.66886 0.67398 0.68228 0.68514 0.68937 0.69224 0.70019 0.70668 0.71473 0.72172 0.72488 0.72966 0.73803 0.73883 0.75655 0.75844 0.76206 0.76654 0.77372 0.78381 0.79725 0.80175 0.81383 0.81868 0.83354 0.83655 0.84430 0.84774 0.85500 0.85775 0.87314 0.87391 0.87956 0.88617 0.89144 0.89522 0.90806 0.92207 0.93414 0.94213 0.94830 0.95791 0.96391 0.97410 0.97915 0.98779 0.99455 0.99963 1.00408 1.01579 1.02603 1.03082 1.04437 1.05909 1.06351 1.06482 1.07327 1.07587 1.08413 1.09283 1.09890 1.10400 1.11235 1.12194 1.12928 1.13194 1.13341 1.14266 1.14597 1.15266 1.15871 1.17009 1.17076 1.17517 1.18096 1.18512 1.18721 1.19818 1.20116 1.21011 1.22005 1.22227 1.22559 1.23045 1.24128 1.25001 1.25976 1.26380 1.26647 1.27803 1.28209 1.28437 1.29468 1.29768 1.30664 1.31628 1.32280 1.32971 1.33815 1.34670 1.34815 1.35002 1.36030 1.37071 1.37769 1.38132 1.38474 1.39902 1.40491 1.41395 1.41988 1.42588 1.43462 1.43732 1.44035 1.44511 1.45624 1.46047 1.46686 1.47265 1.48614 1.48935 1.49353 1.50486 1.51468 1.52005 1.52346 1.53353 1.53768 1.54212 1.55440 1.56132 1.59481 1.59830 1.60124 1.60981 1.62853 1.63480 1.63652 1.65289 1.66783 1.67480 1.68094 1.69486 1.70840 1.71029 1.74816 1.75438 1.77025 1.77704 1.80772 1.81198 1.83843 1.85600 1.86132 1.87928 1.89830 1.91053 1.91943 1.92627 1.93909 1.94710 1.96534 1.96773 1.98036 2.00154 2.01157 2.02874 2.04169 2.05071 2.05937 2.06171 2.06880 2.07624 2.08500 2.10024 2.10947 2.11556 2.12389 2.12799 2.14666 2.17920 2.18708 2.19926 2.20377 2.20697 2.24832 2.25806 2.27136 2.28002 2.30301 2.30941 2.32163 2.35063 2.36280 2.38624 2.39144 2.39790 2.41968 2.43388 2.45613 2.47855 2.48376 2.50449 2.52118 2.53874 2.55371 2.57842 2.61345 2.62811 2.64040 2.66524 2.67732 2.71110 2.72474 2.73272 2.75446 2.76323 2.77455 2.78011 2.78255 2.81593 2.82881 2.83616 2.84503 2.85455 2.85838 2.87023 2.87703 2.88184 2.89488 2.90229 2.91062 2.92192 2.92712 2.94867 2.96000 2.97121 2.97953 2.99186 3.00608 3.01594 3.03441 3.04726 3.06190 3.07473 3.07664 3.08844 3.10141 3.11074 3.14050 3.15035 3.16559 3.16947 3.18245 3.19167 3.21230 3.22498 3.22961 3.24837 3.25684 3.26058 3.27113 3.28553 3.28666 3.30972 3.31817 3.33984 3.34056 3.34932 3.36284 3.37433 3.39582 3.40860 3.41970 3.42985 3.45157 3.47269 3.48560 3.49313 3.51040 3.52549 3.52632 3.53377 3.54286 3.54671 3.55361 3.56386 3.57224 3.58610 3.61460 3.61569 3.62387 3.64103 3.66075 3.66406 3.67520 3.67824 3.69592 3.70163 3.71026 3.71715 3.73375 3.74019 3.75115 3.76440 3.76958 3.78930 3.79299 3.81074 3.81202 3.82890 3.86521 3.86910 3.90959 3.92573 3.93335 3.94420 3.98484 4.00533 4.00880 4.02162 4.03178 4.04771 4.05638 4.10740 4.12220 4.14743 4.16546 4.17522 4.19852 4.20803 4.22488 4.22797 4.25586 4.26391 4.27909 4.28489 4.29874 4.31044 4.32548 4.34250 4.34493 4.35514 4.35639 4.37622 4.38012 4.38669 4.41118 4.42395 4.43695 4.44608 4.46982 4.48899 4.51082 4.51497 4.51889 4.53954 4.55633 4.57021 4.57137 4.58039 4.58846 4.60271 4.62128 4.63460 4.65027 4.69361 4.71718 4.72599 4.74776 4.76930 4.77510 4.78973 4.79996 4.81502 4.82992 4.85022 4.85836 4.90402 4.93513 4.94968 4.98295 4.99311 5.01162 5.02376 5.03560 5.04486 5.06749 5.08452 5.11187 5.12919 5.14690 5.16464 5.19138 5.22503 5.23900 5.26405 5.30935 5.32212 5.34348 5.36817 5.38989 5.43417 5.45275 5.49267 5.51094 5.52255 5.56279 5.56687 5.59986 5.64807 5.65586 5.73607 5.74298 5.76829 5.79115 5.80370 5.81726 5.82833 5.84405 5.85526 5.88519 5.91463 5.94436 5.96549 5.98677 6.02668 6.11350 6.17090 6.24604 6.28171 6.33315 6.50790 6.57811 6.68024 6.80566 6.87209 7.07646 7.10731 7.12858 7.16190 7.16722 7.18283 7.26055 7.28043 7.28725 7.30212 7.31740 7.33884 7.36200 7.36564 7.37821 7.42796 7.43974 7.47979 7.49749 7.51262 7.52209 7.59068 7.59724 7.64372 7.67083 7.70388 7.72675 7.75507 7.85021 7.89824 7.94144 7.95250 7.96503 7.98641 8.00008 8.02295 8.04725 8.08611 8.12849 8.16085 8.27973 8.29907 8.36514 8.37373 8.41637 8.48671 8.49510 8.51129 8.72603 9.13698 9.38183 10.32886 10.40835 10.45242 10.56975 10.63422 10.72658 10.96316 11.06318 11.16146 11.22370 14.32904 14.33721 14.36859 14.38050 14.39979 14.43733 14.45694 14.47352 14.48722 14.50904 14.65543 14.66249 14.76450 14.83013 15.08023 17.86563 18.01870 18.11667 24.08365 24.27911 24.41006 24.51845 24.94047 24.98046 25.09426 25.36764 25.41721 25.78684 35.93342 35.96632 50.04937 50.19108 50.44889 190.25128 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 1.173486 -0.756353 -0.508824 -0.884049 -0.406152 -1.001514 -0.187106 0.787325 0.467551 0.746737 -0.355766 -0.290758 -0.256946 -0.313356 -0.396092 0.020755 0.181685 0.304171 0.155390 0.169892 0.180100 0.180978 0.156728 0.169483 0.174974 0.163083 0.162461 0.162116 -0.00000 -4.0573 -1.7702 -2.2219 4.9530 -78.9935 -105.1689 -107.7355 12.7725 0.6420 6.2816 18.3058 -7.8696 -10.4362 12.7725 0.6420 6.2816 -41.6503 -52.2968 -5.9129 -25.9279 18.6509 4.3195 10.5499 5.9219 -8.0277 -10.4810 -2817.0596 -1152.1145 -444.6577 70.1880 -1.2051 41.4407 33.3403 -3.3347 10.9334 -678.1901 -653.7188 -266.7103 22.3557 5.8517 9.8452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-04-04T00:00:00.000 0 Single Point bentazon CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1121.983924 RMSD=1.620e-09 Dipole=1.5878474,-0.7326593,0.8597565 Quadrupole=13.4013319,-5.439152,-7.9621799,-9.7076277,0.2333784,-4.6330801 PG=C01 [X(C10H12N2O3S1)] 0 -0.9084856947 -1.1903559187 -0.1994074477 0 -0.7102949184 -1.3744231316 -1.6371283872 0 -1.9928469715 -1.9261424075 0.4350358932 0 -0.0666946289 2.519854152 0.065743113 0 -1.0565784479 0.4664220116 0.1380808848 0 0.4823716993 -1.4916465332 0.6713057467 0 -2.4425701895 1.0687950463 0.1659594184 0 0.0713856149 1.3015014294 0.0712835996 0 1.4092972422 0.6658385747 0.0599894736 0 1.6018860234 -0.6920774624 0.3619032129 0 -3.1334647785 0.7947371335 1.498806425 0 -3.2776066539 0.6739664912 -1.0514444627 0 2.5307809478 1.4638726869 -0.2109685016 0 2.8850718962 -1.2367414935 0.4091859729 0 3.8078825356 0.9264514391 -0.1700964227 0 3.9814849685 -0.4248393679 0.1487460435 0 -2.2322954804 2.1329324275 0.0967837789 0 0.6530975754 -2.4913045874 0.7793203351 0 -2.4962889098 1.09532104 2.3334652788 0 -4.0535757363 1.3832566533 1.5407001241 0 -3.3939063835 -0.2576170185 1.6137583919 0 -3.5658848197 -0.3792090669 -1.0343132088 0 -2.7440372408 0.8836156878 -1.9805427522 0 -4.194576916 1.2675155146 -1.0412237917 0 2.3791375343 2.5086931399 -0.4491700905 0 3.0086807728 -2.2870101461 0.6465239654 0 4.6665515109 1.550661432 -0.3840115601 0 4.9773148809 -0.8507173181 0.1840047507