Gaussian 16 GINC-GANDULLAS APULGAR Optimization thifensulfuron_methyl CONF36 octanol EM64L-G16RevC.01 2-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 100 100 644 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C12H13N5O6S2)] C1[X(C12H13N5O6S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 374.2882999999998 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.676,-1.6738,-.2975;-3.6674,2.0332,.4628;-2.2382,-2.8191,.3824;-1.5183,-1.7021,-1.7341;-1.5873,2.9018,-1.2086;-.7531,-1.2466,2.4786;-.417,1.0037,-1.4102;3.4174,-.5601,-2.188;-.1533,-1.3725,.2917;1.3701,-.72,1.922;3.5142,.022,1.7214;2.3363,-.6685,-.1904;4.543,.11,-.3913;-2.6387,-.2748,.1957;-2.444,1.0303,-.1897;-3.774,-.4544,1.0168;-4.4232,.7226,1.2377;.0864,-1.13,1.6163;-1.368,1.6167,-1.0004;2.4395,-.4502,1.113;4.5427,.2897,.9214;3.417,-.3729,-.8926;5.7854,.8044,1.5545;-.6028,3.6259,-1.9511;2.2447,-1.0809,-2.8171;-4.0948,-1.4004,1.4236;.5907,-1.1549,-.3832;-5.316,.8741,1.8256;5.5554,1.4581,2.3937;6.3675,-.0335,1.9455;6.4046,1.3336,.8343;.3583,3.6227,-1.4371;-.4828,3.2175,-2.9542;-.9731,4.6445,-2.0183;1.9865,-2.0666,-2.4297;2.494,-1.1691,-3.8708;1.3995,-.4027,-2.7064;1.5241,-.5411,2.9065; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3369085/Gau-16942.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3369085/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 thifensulfuron_methyl CONF36 octanol 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4457 1.4455 1.6603 1.7684 1.7112 1.6998 1.3203 1.4299 1.2091 1.2033 1.3088 1.4291 1.3677 1.0278 1.3819 1.3678 1.0124 1.3221 1.3303 1.3255 1.3223 1.3249 1.3238 1.3747 1.4126 1.4693 1.3622 1.0786 1.0797 1.4867 1.0883 1.0926 1.0873 1.0899 1.0897 1.0858 1.0901 1.0864 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.624 109.4822 106.495 104.8422 110.6127 104.8751 92.2824 117.4151 119.178 122.4505 117.9861 118.1356 130.8391 114.1325 114.9275 115.0599 114.9476 115.1184 126.5708 119.9376 113.4201 110.3808 120.0053 129.5884 111.5584 124.7345 123.707 112.3581 120.5103 127.1316 123.5005 121.0499 115.4461 124.991 110.7209 124.2874 115.7018 119.2269 125.0711 124.661 117.3782 117.9515 119.601 115.258 125.1407 111.0792 109.4056 111.2496 107.2948 109.804 107.8724 111.1479 111.3513 105.8059 109.6209 109.4293 109.3982 111.5556 105.5595 111.4193 109.0002 110.0666 109.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 31 -57.6423 136.2593 172.8507 6.7523 56.2855 -109.813 178.7422 -4.5436 -49.7929 126.9212 62.7312 -120.5546 0.0214 -178.3129 0.042 -179.9979 -1.5601 178.1535 -61.9122 60.6213 179.3905 0.0512 179.8988 -60.3597 -178.6126 63.093 7.7255 -171.6011 173.8042 -5.5224 -175.781 3.5635 0.3227 179.6673 175.1618 -4.688 -0.9172 179.2331 -179.4947 0.3451 -0.2391 -179.1098 179.6886 -0.146 179.6399 -0.1916 -0.0504 178.8144 -179.5559 0.2821 176.819 -5.0529 -0.0782 178.05 -177.0138 3.0276 0.1107 -179.8479 -5.6329 174.0831 176.3934 -3.8906 -0.0925 179.9505 179.8666 -0.0903 -35.8408 82.426 -158.4891 145.2107 -96.5224 22.5625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 669 A 644 A 1032 669 2735.6619412127 38 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= 644 RedAO= T EigKep= 1.10D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.43D-07 NBFU= 643 Berny optimization. local minimum Step number 50 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00074 0.00395 0.00744 0.00932 0.01024 0.01201 0.01256 0.01479 0.01823 0.01916 0.01974 0.02067 0.02170 0.02372 0.02401 0.02489 0.02709 0.02722 0.02937 0.03074 0.04133 0.04509 0.05110 0.05900 0.06160 0.07271 0.07578 0.09355 0.10051 0.10275 0.10464 0.10755 0.10901 0.11364 0.12232 0.14804 0.14970 0.15870 0.15900 0.15912 0.15979 0.16006 0.16022 0.16065 0.16079 0.16149 0.16322 0.16569 0.19803 0.21625 0.21982 0.22303 0.23015 0.23424 0.23648 0.24687 0.24846 0.24956 0.25018 0.25213 0.25373 0.25827 0.26276 0.27391 0.27504 0.29622 0.31310 0.33675 0.34004 0.34508 0.34612 0.34827 0.34840 0.34980 0.35018 0.35151 0.35228 0.35305 0.35836 0.36132 0.36199 0.36276 0.38415 0.40735 0.41017 0.42463 0.44001 0.44892 0.45581 0.47906 0.50292 0.50878 0.51216 0.55123 0.56631 0.57096 0.59971 0.60690 0.61324 0.61628 0.63783 0.69014 0.86606 0.90474 0.98174 1.01038 1.04845 -1.76062823e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.75738 2.76019 3.18063 3.38465 3.28502 3.25290 2.52820 2.73917 2.30417 2.29328 2.50094 2.74527 2.60891 1.94859 2.62947 2.60908 1.91729 2.51946 2.53826 2.52219 2.51678 2.52699 2.52443 2.61458 2.68063 2.78416 2.58358 2.04059 2.04289 2.82281 2.06178 2.07125 2.05951 2.06162 2.06126 2.05509 2.06142 2.05570 2.05892 2.08036 1.90444 1.86045 1.81759 1.94028 1.84803 1.60612 2.03257 2.06839 2.14470 2.02213 2.04132 2.28822 1.98171 2.01243 2.00473 2.00445 2.00739 2.21292 2.07779 1.99224 1.91559 2.10906 2.25831 1.94890 2.16232 2.17192 1.96190 2.09378 2.22748 2.16279 2.10502 2.01537 2.16646 1.94663 2.17007 2.02188 2.07367 2.18760 2.17587 2.04810 2.05901 2.08337 2.01352 2.18629 1.93229 1.89891 1.93572 1.87894 1.92740 1.88892 1.91985 1.92058 1.83540 1.92329 1.93141 1.93163 1.92577 1.82607 1.92574 1.92392 1.93091 1.92900 -1.08557 2.47558 2.95843 0.23640 0.91088 -1.81115 3.02581 -0.14082 -0.96408 2.15247 0.99931 -2.16733 -0.00320 -3.12382 0.00509 3.14020 -0.00341 3.13115 -1.05800 1.06416 -3.13819 -0.00021 3.13988 -1.05686 -3.12593 1.08222 0.21876 -2.92335 2.93651 -0.20559 -3.05380 0.08829 0.04132 -3.09978 3.09747 -0.03580 0.00300 -3.13027 -3.13035 0.00230 0.00502 -3.11410 3.12575 -0.00667 -3.13885 0.00440 -0.00696 3.11203 -3.13809 0.00191 3.11828 -0.04661 0.00067 3.11897 -3.11649 0.03411 0.00313 -3.12945 -0.02167 3.11287 -3.13773 -0.00319 -0.00554 -3.14003 3.12698 -0.00751 -0.61352 1.44797 -2.75948 2.54901 -1.67269 0.40304 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00003 0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00000 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-0.00006 -0.00008 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00031 -0.00028 -0.00031 -0.00032 -0.00030 2.75738 2.76019 3.18063 3.38466 3.28502 3.25290 2.52820 2.73917 2.30417 2.29328 2.50094 2.74527 2.60891 1.94859 2.62946 2.60908 1.91729 2.51946 2.53826 2.52219 2.51678 2.52699 2.52444 2.61458 2.68063 2.78416 2.58358 2.04059 2.04290 2.82281 2.06179 2.07125 2.05951 2.06162 2.06126 2.05509 2.06142 2.05570 2.05892 2.08036 1.90444 1.86045 1.81760 1.94028 1.84803 1.60612 2.03257 2.06839 2.14469 2.02212 2.04132 2.28823 1.98171 2.01243 2.00473 2.00445 2.00739 2.21292 2.07779 1.99224 1.91559 2.10906 2.25831 1.94890 2.16232 2.17192 1.96190 2.09378 2.22748 2.16279 2.10502 2.01537 2.16647 1.94663 2.17007 2.02188 2.07367 2.18760 2.17587 2.04809 2.05902 2.08337 2.01352 2.18629 1.93228 1.89892 1.93572 1.87893 1.92740 1.88894 1.91985 1.92058 1.83540 1.92329 1.93141 1.93163 1.92577 1.82607 1.92574 1.92392 1.93091 1.92900 -1.08560 2.47562 2.95840 0.23644 0.91085 -1.81111 3.02584 -0.14078 -0.96405 2.15251 0.99934 -2.16728 -0.00319 -3.12383 0.00509 3.14019 -0.00339 3.13116 -1.05807 1.06409 -3.13826 -0.00022 3.13987 -1.05683 -3.12590 1.08225 0.21881 -2.92330 2.93650 -0.20561 -3.05376 0.08833 0.04130 -3.09979 3.09741 -0.03586 0.00301 -3.13026 -3.13035 0.00231 0.00502 -3.11410 3.12574 -0.00668 -3.13884 0.00441 -0.00696 3.11204 -3.13809 0.00190 3.11828 -0.04660 0.00067 3.11898 -3.11650 0.03411 0.00313 -3.12945 -0.02173 3.11281 -3.13780 -0.00326 -0.00554 -3.14003 3.12698 -0.00751 -0.61382 1.44766 -2.75977 2.54870 -1.67301 0.40275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.000576 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.071756e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4591 1.4606 1.6831 1.7911 1.7384 1.7214 1.3379 1.4495 1.2193 1.2136 1.3234 1.4527 1.3806 1.0311 1.3915 1.3807 1.0146 1.3332 1.3432 1.3347 1.3318 1.3372 1.3359 1.3836 1.4185 1.4733 1.3672 1.0798 1.0811 1.4938 1.091 1.0961 1.0898 1.091 1.0908 1.0875 1.0909 1.0878 1.0895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.1959 109.1165 106.5959 104.1405 111.17 105.8844 92.0241 116.4574 118.5101 122.8824 115.8593 116.959 131.1055 113.5437 115.3036 114.8628 114.8468 115.0148 126.7908 119.0483 114.1471 109.755 120.84 129.3918 111.664 123.8919 124.4419 112.4088 119.9649 127.625 123.9188 120.609 115.4722 124.1293 111.5335 124.3359 115.8451 118.8127 125.3403 124.6681 117.3474 117.9725 119.3682 115.3663 125.2654 110.7121 108.7997 110.9083 107.6554 110.432 108.2272 109.9994 110.0411 105.1609 110.1967 110.6619 110.6744 110.3385 104.6261 110.3367 110.2325 110.6332 110.5233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 -62.1989 141.8404 169.5055 13.5447 52.1895 -103.7713 173.3663 -8.0683 -55.2379 123.3275 57.256 -124.1786 -0.1832 -178.982 0.2919 179.9199 -0.1953 179.4014 -60.6187 60.9719 -179.8053 -0.0122 179.902 -60.5535 -179.1026 62.0066 12.5338 -167.4955 168.2496 -11.7797 -174.9698 5.0584 2.3673 -177.6045 177.4718 -2.0515 0.1721 -179.3511 -179.3559 0.132 0.2875 -178.4245 179.0921 -0.3819 -179.8431 0.2518 -0.3985 178.3061 -179.7991 0.1093 178.664 -2.6706 0.0385 178.7039 -178.5618 1.9546 0.1791 -179.3044 -1.2414 178.3543 -179.7785 -0.1828 -0.3174 -179.9105 179.1628 -0.4303 -35.1521 82.9625 -158.1067 146.0473 -95.8381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0446756295 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.676,-1.6738,-.2975;-3.6674,2.0332,.4628;-2.2382,-2.8191,.3824;-1.5183,-1.7021,-1.7341;-1.5873,2.9018,-1.2086;-.7531,-1.2466,2.4786;-.417,1.0037,-1.4102;3.4174,-.5601,-2.188;-.1533,-1.3725,.2917;1.3701,-.72,1.922;3.5142,.022,1.7214;2.3363,-.6685,-.1904;4.543,.11,-.3913;-2.6387,-.2748,.1957;-2.444,1.0303,-.1897;-3.774,-.4544,1.0168;-4.4232,.7226,1.2377;.0864,-1.13,1.6163;-1.368,1.6167,-1.0004;2.4395,-.4503,1.1129;4.5427,.2897,.9214;3.417,-.3729,-.8926;5.7854,.8044,1.5545;-.6029,3.6259,-1.9511;2.2447,-1.0809,-2.8171;-4.0948,-1.4004,1.4236;.5907,-1.1549,-.3832;-5.316,.8741,1.8256;5.5554,1.4581,2.3937;6.3675,-.0335,1.9455;6.4046,1.3336,.8343;.3583,3.6227,-1.4371;-.4828,3.2175,-2.9542;-.9731,4.6445,-2.0183;1.9865,-2.0666,-2.4297;2.494,-1.1691,-3.8708;1.3994,-.4027,-2.7065;1.5241,-.5411,2.9065; 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1.787207 0.000000 4.078493 6.359941 5.361338 3.292501 4.557473 5.665003 2.499463 2.097066 3.517406 4.618126 4.926577 2.678471 3.950520 4.893967 4.699511 6.298350 7.038708 4.559398 3.694679 3.944226 4.861408 2.710653 6.256748 4.383498 1.089531 6.868142 2.566989 8.118258 6.858632 6.825339 6.399335 4.137890 3.907717 5.443751 1.792951 1.789275 0.000000 4.706215 6.232919 5.154001 5.694526 5.891789 2.420859 4.815868 5.475564 3.232570 1.014585 2.412146 3.223937 4.560577 5.004224 5.181719 5.740968 6.376505 2.023206 5.114033 2.032995 3.747471 4.279341 4.717975 6.363549 5.817781 6.053531 3.482143 7.171751 4.565453 5.015984 5.669060 5.667009 6.925405 7.136967 5.584412 6.900428 5.595400 0.000000 C12H13N5O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 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0.3087034 0.1335508 0.1234291 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= 656 656 656 656 656 MxSgAt= 38 MxSgA2= 38. 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= 644 RedAO= T EigKep= 1.14D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.06D-07 NBFU= 643 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 1 -5.17630058e-02 2.41808869e+00 -1.73670273e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002979935 0.007100311 0.004055066 -0.005284253 0.015196435 0.001103821 -0.005735236 -0.014133036 0.006233893 0.002679845 -0.002376063 -0.017127754 -0.005156619 0.012073423 0.000042631 -0.011160682 -0.000651421 0.014596680 0.015748733 -0.007052588 -0.006149244 0.006642991 0.000899365 -0.010974397 0.005106154 -0.003190850 -0.004241134 -0.000670667 0.000249895 0.005936368 0.001004708 0.001952963 0.012372674 -0.009323327 -0.003610159 -0.004867188 0.010361609 0.003056567 -0.006720615 -0.003278919 -0.002334444 0.001391476 0.007570665 0.000947684 -0.004959753 -0.002322982 -0.005837016 0.002261634 -0.007736020 -0.002841925 0.005678921 0.006075206 0.000710823 -0.004779623 -0.009307981 -0.006664906 0.006162223 -0.001078495 -0.000734968 0.000399965 0.008238683 0.003574055 0.004155398 -0.000819006 -0.000158624 0.001963743 0.004006727 0.002425181 0.001702483 0.007008640 0.007662075 -0.006151008 -0.009955760 -0.004445492 -0.007453366 0.001029536 -0.001395121 -0.000205260 0.000732854 0.001426189 -0.002168602 -0.000801437 0.000552466 0.000621649 -0.001151687 0.000931734 0.001608161 0.000638776 -0.002277464 0.000639054 0.000691648 0.000635117 -0.001778679 0.000588158 -0.001792004 0.001766247 -0.000851015 -0.002494372 -0.000482443 -0.001535229 0.001324610 0.000579234 0.000568022 -0.000559961 0.002120258 0.001748400 0.000387170 -0.001256909 -0.000439791 0.001409072 0.001982096 -0.000852310 0.000035280 0.001942302 0.017127754 0.005499478 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1987.02602674360 -1987.02602746668 -0.000000723083 -1987.02602746313 0.000000003553 -1987.02602747549 -0.000000012357 -1987.02602747557 -0.000000000084 -1987.02602747571 -0.000000000137 -1987.02602747579 -0.000000000080 -1987.02602747583 -0.000000000045 -1987.02602747584 -0.000000000004 -1987.02602748 9 1.981427252566e+03 -1.013380806042e+04 3.437237740963e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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) PT177675.400S Sat Apr 2 07:51:32 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.775420 -0.192804 -0.212636 -0.257169 -0.120794 -0.317709 -0.299296 -0.165289 -0.572319 -0.442248 -0.115416 -0.307636 -0.228057 -0.953490 0.302803 0.637645 -0.414496 0.245895 0.046571 0.186721 0.134075 0.277708 -0.580358 -0.190691 -0.244163 0.195031 0.498581 0.221333 0.175448 0.195046 0.177198 0.190395 0.187715 0.183685 0.184824 0.186194 0.202327 0.409955 -0.00000 -89.10263 -88.91297 -19.18908 -19.18597 -19.14572 -19.14524 -19.13486 -19.12731 -14.38285 -14.37473 -14.34058 -14.33043 -14.32797 -10.34756 -10.33450 -10.32734 -10.31940 -10.27807 -10.24915 -10.24445 -10.22871 -10.22686 -10.22287 -10.20819 -10.17119 -8.16296 -7.99861 -6.12619 -6.12520 -6.12408 -5.96138 -5.95742 -5.95503 -1.15433 -1.13244 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0.69136 0.69247 0.69557 0.70748 0.71888 0.72670 0.72977 0.73627 0.73839 0.74431 0.74544 0.75374 0.75674 0.76054 0.76762 0.77627 0.78571 0.79306 0.79998 0.80163 0.81707 0.81943 0.83159 0.83557 0.84417 0.85174 0.85979 0.86530 0.88178 0.88489 0.89161 0.89712 0.90546 0.91254 0.92126 0.92975 0.93526 0.93770 0.94817 0.95061 0.95417 0.95695 0.96219 0.97308 0.98280 0.98941 0.99948 1.00200 1.01080 1.01608 1.01980 1.02187 1.03280 1.03834 1.05241 1.05764 1.06449 1.06668 1.06802 1.07927 1.08340 1.08828 1.09353 1.10220 1.10682 1.12251 1.13362 1.14279 1.15402 1.16696 1.17126 1.17678 1.17914 1.18292 1.19479 1.20205 1.21473 1.22131 1.22718 1.23655 1.24049 1.24973 1.26058 1.26956 1.27733 1.28282 1.30170 1.31546 1.31837 1.33136 1.33641 1.34692 1.35719 1.36006 1.36211 1.37008 1.38328 1.39111 1.39764 1.41895 1.42742 1.43760 1.44873 1.46072 1.46316 1.47434 1.48468 1.49934 1.53233 1.53516 1.53678 1.54036 1.55153 1.55433 1.56862 1.57472 1.58471 1.59710 1.60646 1.61506 1.62824 1.63730 1.64287 1.65048 1.65732 1.66587 1.67032 1.67369 1.68397 1.68604 1.70220 1.71005 1.71599 1.72318 1.73063 1.73881 1.75056 1.75457 1.76159 1.77857 1.78107 1.78928 1.79381 1.79720 1.81367 1.81877 1.82638 1.84583 1.84996 1.85807 1.87011 1.89197 1.91150 1.91632 1.92548 1.92906 1.94045 1.95365 1.96851 1.97693 1.98587 2.01136 2.02794 2.03847 2.05204 2.06112 2.06571 2.07173 2.08443 2.10116 2.11322 2.12118 2.12541 2.12874 2.14513 2.15028 2.15830 2.17415 2.18588 2.19764 2.21055 2.22570 2.24855 2.26058 2.27990 2.30423 2.34012 2.35297 2.38383 2.40373 2.41691 2.43109 2.43658 2.45248 2.46063 2.46393 2.49767 2.51132 2.51709 2.52255 2.52761 2.53503 2.53896 2.54651 2.55126 2.55995 2.57028 2.57904 2.59362 2.59715 2.60623 2.61364 2.64317 2.66302 2.67021 2.69200 2.70637 2.71569 2.71721 2.73880 2.75662 2.76083 2.76697 2.77169 2.78043 2.80223 2.80773 2.81973 2.82219 2.82511 2.82910 2.84427 2.85132 2.85912 2.86360 2.87455 2.88710 2.89924 2.90886 2.91345 2.91782 2.92735 2.93409 2.94509 2.95339 2.95924 2.97789 2.99543 3.01070 3.02453 3.02883 3.03798 3.03976 3.04806 3.06364 3.08813 3.11466 3.12092 3.14499 3.15860 3.18815 3.20784 3.21109 3.22990 3.23207 3.25859 3.31015 3.33409 3.34054 3.35881 3.36742 3.39101 3.40610 3.43416 3.47166 3.50133 3.53944 3.54708 3.56441 3.59756 3.59973 3.63020 3.65741 3.68241 3.70255 3.73770 3.78282 3.79180 3.80016 3.81648 3.84543 3.86423 3.89125 3.92071 3.92886 3.94349 3.96665 3.98109 3.99896 4.01559 4.05841 4.07374 4.10561 4.11057 4.13965 4.36515 4.40800 4.41353 4.45720 4.52186 4.67537 4.75779 4.93792 4.98487 5.00521 5.01414 5.03865 5.06929 5.08406 5.08879 5.09829 5.11140 5.16252 5.20767 5.28375 5.29589 5.31464 5.32820 5.35043 5.38710 5.65459 5.79817 5.83463 5.92268 7.98709 8.20086 17.26735 17.36924 17.42910 17.45119 17.52552 17.57727 23.57278 23.79727 23.80150 23.83976 23.85945 23.86816 23.88877 23.91833 23.93131 23.97639 24.02151 24.13050 35.51730 35.57223 35.63299 35.70410 35.71205 49.88387 49.89587 49.92457 49.95191 50.01506 50.03808 189.15724 189.31483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.688349 -0.234043 -0.218845 -0.260704 -0.117538 -0.312562 -0.285934 -0.176081 -0.484533 -0.434483 -0.104464 -0.271140 -0.214591 -0.858879 0.493467 0.622639 -0.343165 0.207430 -0.234090 0.159070 0.120370 0.239187 -0.570403 -0.179293 -0.233576 0.199153 0.467999 0.226486 0.176573 0.196903 0.178837 0.190875 0.190705 0.185871 0.186993 0.188252 0.205019 0.410146 -0.00000 -7.57319435e-02 2.70492674e+00 -1.42222787e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1925 6.8752 -3.6149 7.7701 -139.3432 -159.4095 -161.0175 14.7395 -1.5365 0.0507 13.9136 -6.1528 -7.7608 14.7395 -1.5365 0.0507 130.4631 122.0340 19.8900 -32.1690 -12.4693 -108.1408 -30.2236 20.7725 5.2079 14.4744 -7233.8023 -2366.0500 -1755.0695 53.9969 94.8869 110.1108 30.9541 -84.9488 20.4134 -1824.2288 -1591.0380 -751.4945 -47.0478 -0.9305 40.9939 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1987.0260275 1.321E-9 1.247E-5 9.5202994,-3.8275397,-5.6927598,-11.168629,2.8802336,-0.3551664 C01 [X(C12H13N5O6S2)] 0.2152905 3.0393503 0.2471758 -0.000019418 -0.000010642 -0.000014142 0.000004418 0.000003173 0.000002077 0.000009245 0.000007024 0.000013413 0.000002709 0.000006161 0.000014174 0.000006482 -0.000008461 0.000006568 0.000020055 -0.000006277 -0.000023067 0.000016306 -0.000027030 -0.000008712 -0.000008332 0.000021044 -0.000002502 0.000016935 -0.000008142 0.000028973 0.000018943 -0.000006307 0.000001642 -0.000013653 0.000009877 0.000011407 0.000025568 0.000017541 0.000023768 0.000009710 -0.000008797 -0.000002337 -0.000006992 0.000029867 -0.000030791 0.000007265 0.000000354 0.000005199 0.000006234 0.000001325 0.000000863 0.000007753 0.000010324 -0.000015137 -0.000031129 0.000020217 0.000015938 -0.000034446 0.000017016 0.000007749 -0.000002475 -0.000005379 -0.000023912 -0.000006565 -0.000007181 -0.000005248 -0.000017334 -0.000016075 0.000008988 0.000001906 -0.000006542 0.000010180 -0.000008401 -0.000009826 -0.000011567 0.000028921 -0.000024435 -0.000004230 -0.000003864 0.000004431 0.000001781 -0.000008783 -0.000005354 0.000009674 -0.000001112 -0.000000940 0.000002566 -0.000000621 0.000000789 -0.000003770 0.000000615 0.000006714 -0.000005830 -0.000002121 0.000002126 -0.000001850 0.000001827 0.000003268 -0.000006394 0.000005540 -0.000006481 -0.000003108 -0.000000309 -0.000005839 -0.000009542 -0.000010238 0.000002629 -0.000000442 -0.000000766 -0.000013311 0.000007668 -0.000006754 0.000003029 0.000000644 -0.000007118 0.000010112 -0.000000691 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7088,-1.7564,-.2675;-3.6901,2.022,.4318;-2.2918,-2.8882,.4456;-1.512,-1.8493,-1.7118;-1.3912,2.886,-1.0464;-.7723,-1.1651,2.5346;-.358,.9046,-1.3478;3.3334,-.5434,-2.254;-.1676,-1.4574,.3391;1.345,-.6227,1.9233;3.5023,.1344,1.6756;2.2894,-.622,-.2149;4.5039,.1781,-.4763;-2.6911,-.3212,.1606;-2.4297,.9937,-.1815;-3.8861,-.5011,.9034;-4.5302,.6856,1.1184;.0642,-1.0929,1.6503;-1.2854,1.5586,-.9178;2.415,-.3668,1.0891;4.5262,.3884,.8441;3.3615,-.3286,-.9484;5.7857,.9177,1.4481;-.3116,3.5553,-1.7447;2.1241,-1.0956,-2.8399;-4.2348,-1.4587,1.2604;.5435,-1.1825,-.3552;-5.4563,.8465,1.6522;5.5632,1.5789,2.287;6.3728,.0766,1.8343;6.3859,1.4384,.7022;.6298,3.3951,-1.2172;-.239,3.1812,-2.7668;-.5799,4.6092,-1.7397;1.9071,-2.0742,-2.4098;2.3516,-1.1923,-3.8993;1.286,-.4158,-2.6898;1.4949,-.3997,2.9017; Gaussian 16 GINC-GANDULLAS APULGAR Optimization thifensulfuron_methyl CONF36 octanol EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7088,-1.7564,-.2675;-3.6901,2.022,.4318;-2.2918,-2.8882,.4456;-1.512,-1.8493,-1.7118;-1.3912,2.886,-1.0464;-.7723,-1.1651,2.5346;-.358,.9046,-1.3478;3.3334,-.5434,-2.254;-.1676,-1.4574,.3391;1.345,-.6227,1.9233;3.5023,.1344,1.6756;2.2894,-.622,-.2149;4.5039,.1781,-.4763;-2.6911,-.3212,.1606;-2.4297,.9937,-.1815;-3.8861,-.5011,.9034;-4.5302,.6856,1.1184;.0642,-1.0929,1.6503;-1.2854,1.5586,-.9178;2.415,-.3668,1.0891;4.5262,.3884,.8441;3.3615,-.3286,-.9484;5.7857,.9177,1.4481;-.3116,3.5553,-1.7447;2.1241,-1.0956,-2.8399;-4.2348,-1.4587,1.2604;.5435,-1.1825,-.3552;-5.4563,.8465,1.6522;5.5632,1.5789,2.287;6.3728,.0766,1.8343;6.3859,1.4384,.7022;.6298,3.3952,-1.2172;-.239,3.1812,-2.7668;-.5799,4.6092,-1.7397;1.9071,-2.0742,-2.4098;2.3516,-1.1923,-3.8993;1.286,-.4158,-2.6898;1.4949,-.3997,2.9017; Optimization thifensulfuron_methyl CONF36 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/thifensulfuron_methyl/octanol/CONF36/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4591 1.4606 1.6831 1.7911 1.7384 1.7214 1.3379 1.4495 1.2193 1.2136 1.3234 1.4527 1.3806 1.0311 1.3915 1.3807 1.0146 1.3332 1.3432 1.3347 1.3318 1.3372 1.3359 1.3836 1.4185 1.4733 1.3672 1.0798 1.0811 1.4938 1.091 1.0961 1.0898 1.091 1.0908 1.0875 1.0909 1.0878 1.0895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.1959 109.1165 106.5959 104.1405 111.17 105.8844 92.0241 116.4574 118.5101 122.8824 115.8593 116.959 131.1055 113.5437 115.3036 114.8628 114.8468 115.0148 126.7908 119.0483 114.1471 109.755 120.84 129.3918 111.664 123.8919 124.4419 112.4088 119.9649 127.625 123.9188 120.609 115.4722 124.1293 111.5335 124.3359 115.8451 118.8127 125.3403 124.6681 117.3474 117.9725 119.3682 115.3663 125.2654 110.7121 108.7997 110.9083 107.6554 110.432 108.2272 109.9994 110.0411 105.1609 110.1967 110.6619 110.6744 110.3385 104.6261 110.3367 110.2325 110.6332 110.5233 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 31 -62.1989 141.8404 169.5055 13.5447 52.1895 -103.7713 173.3663 -8.0683 -55.2379 123.3275 57.256 -124.1786 -0.1832 -178.982 0.2919 179.9199 -0.1953 179.4014 -60.6187 60.9719 -179.8053 -0.0122 179.902 -60.5535 -179.1026 62.0066 12.5338 -167.4955 168.2496 -11.7797 -174.9698 5.0584 2.3673 -177.6045 177.4718 -2.0515 0.1721 -179.3511 -179.3559 0.132 0.2875 -178.4245 179.0921 -0.3819 -179.8431 0.2518 -0.3985 178.3061 -179.7991 0.1093 178.664 -2.6706 0.0385 178.7039 -178.5618 1.9546 0.1791 -179.3044 -1.2414 178.3543 -179.7785 -0.1828 -0.3174 -179.9105 179.1628 -0.4303 -35.1521 82.9625 -158.1067 146.0473 -95.8381 23.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00095 0.00315 0.00418 0.00535 0.00572 0.00720 0.00829 0.01038 0.01086 0.01239 0.01576 0.01620 0.01723 0.01817 0.02102 0.02451 0.02509 0.02750 0.03528 0.04287 0.04794 0.04923 0.05308 0.05491 0.05578 0.06564 0.07190 0.08158 0.08272 0.08282 0.08319 0.08883 0.09723 0.10703 0.10992 0.11448 0.11462 0.12217 0.12439 0.12484 0.12592 0.14039 0.14233 0.14678 0.15487 0.16574 0.17431 0.18015 0.18514 0.18651 0.18726 0.18906 0.18991 0.19298 0.20806 0.21317 0.21673 0.21742 0.22480 0.22856 0.23415 0.23664 0.24428 0.24699 0.25134 0.25949 0.26556 0.28412 0.29285 0.30478 0.32355 0.33246 0.33294 0.33338 0.33960 0.34137 0.34227 0.34570 0.34608 0.34723 0.35539 0.35707 0.36129 0.36755 0.36975 0.37052 0.37464 0.38349 0.38578 0.40507 0.41491 0.43194 0.43812 0.45708 0.46401 0.48717 0.50114 0.52608 0.54242 0.57277 0.57712 0.58578 0.62815 0.68403 0.80348 0.83365 1.06086 Angle between quadratic step and forces= 85.15 degrees. 1 2 3 0.00666575 0.00007913 0.00000001 0.00007684 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.75738 2.76019 3.18063 3.38465 3.28502 3.25290 2.52820 2.73917 2.30417 2.29328 2.50094 2.74527 2.60891 1.94859 2.62947 2.60908 1.91729 2.51946 2.53826 2.52219 2.51678 2.52699 2.52443 2.61458 2.68063 2.78416 2.58358 2.04059 2.04289 2.82281 2.06178 2.07125 2.05951 2.06162 2.06126 2.05509 2.06142 2.05570 2.05892 2.08036 1.90444 1.86045 1.81759 1.94028 1.84803 1.60612 2.03257 2.06839 2.14470 2.02213 2.04132 2.28822 1.98171 2.01243 2.00473 2.00445 2.00739 2.21292 2.07779 1.99224 1.91559 2.10906 2.25831 1.94890 2.16232 2.17192 1.96190 2.09378 2.22748 2.16279 2.10502 2.01537 2.16646 1.94663 2.17007 2.02188 2.07367 2.18760 2.17587 2.04810 2.05901 2.08337 2.01352 2.18629 1.93229 1.89891 1.93572 1.87894 1.92740 1.88892 1.91985 1.92058 1.83540 1.92329 1.93141 1.93163 1.92577 1.82607 1.92574 1.92392 1.93091 1.92900 -1.08557 2.47558 2.95843 0.23640 0.91088 -1.81115 3.02581 -0.14082 -0.96408 2.15247 0.99931 -2.16733 -0.00320 -3.12382 0.00509 3.14020 -0.00341 3.13115 -1.05800 1.06416 -3.13819 -0.00021 3.13988 -1.05686 -3.12593 1.08222 0.21876 -2.92335 2.93651 -0.20559 -3.05380 0.08829 0.04132 -3.09978 3.09747 -0.03580 0.00300 -3.13027 -3.13035 0.00230 0.00502 -3.11410 3.12575 -0.00667 -3.13885 0.00440 -0.00696 3.11203 -3.13809 0.00191 3.11828 -0.04661 0.00067 3.11897 -3.11649 0.03411 0.00313 -3.12945 -0.02167 3.11287 -3.13773 -0.00319 -0.00554 -3.14003 3.12698 -0.00751 -0.61352 1.44797 -2.75948 2.54901 -1.67269 0.40304 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00002 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1.92570 1.92387 1.93083 1.92901 -1.08561 2.47611 2.95836 0.23690 0.91082 -1.81064 3.02623 -0.14010 -0.96354 2.15331 0.99985 -2.16649 -0.00313 -3.12393 0.00504 3.14001 -0.00319 3.13140 -1.06061 1.06157 -3.14072 -0.00083 3.13935 -1.05542 -3.12452 1.08362 0.21920 -2.92311 2.93635 -0.20596 -3.05368 0.08861 0.04097 -3.09993 3.09731 -0.03592 0.00332 -3.12991 -3.13057 0.00205 0.00519 -3.11338 3.12584 -0.00652 -3.13868 0.00447 -0.00695 3.11152 -3.13832 0.00176 3.11849 -0.04620 0.00061 3.11910 -3.11672 0.03385 0.00316 -3.12946 -0.02346 3.11111 -3.13973 -0.00516 -0.00552 -3.13987 3.12704 -0.00731 -0.58939 1.47364 -2.73593 2.57363 -1.64653 0.42708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.043859 0.006665 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.445428e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 644 A 644 1032 669 100 100 2728.1576701381 38 38 38 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 -0.0455427451 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.323293 0.000000 1.459141 5.105380 0.000000 1.460628 4.932075 2.518287 0.000000 4.718076 2.866438 6.031451 4.783352 0.000000 3.013087 4.805503 3.105147 4.364361 5.442248 0.000000 3.173795 3.939315 4.619605 3.008012 2.254869 4.419062 0.000000 5.553502 7.945033 6.665419 5.047498 5.961628 6.338246 4.067448 0.000000 1.683115 4.952094 2.563304 2.483443 4.720467 2.295953 2.908809 4.451530 0.000000 3.925692 5.879720 4.532351 4.783478 5.349503 2.269499 3.991618 4.627093 2.344030 0.000000 5.874290 7.539324 6.649850 6.368179 6.239211 4.549593 4.963504 3.991194 4.217631 2.299716 0.000000 4.156336 6.569851 5.153466 4.265857 5.152152 4.150680 3.259238 2.292175 2.653536 2.337488 2.370128 0.000000 6.510297 8.447833 7.512181 6.467473 6.512302 6.221537 4.992516 2.247409 5.016212 4.046995 2.373964 2.369122 0.000000 1.791082 2.561652 2.613420 2.689043 3.665074 3.167009 3.036600 6.494097 2.773269 4.414525 6.392282 5.003610 7.240325 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9.794951 7.500924 7.117205 6.661016 5.585980 5.207909 6.849465 1.787207 0.000000 4.078493 6.359941 5.361338 3.292501 4.557473 5.665003 2.499463 2.097066 3.517406 4.618126 4.926577 2.678471 3.950520 4.893967 4.699511 6.298350 7.038708 4.559398 3.694679 3.944226 4.861408 2.710653 6.256748 4.383498 1.089531 6.868142 2.566989 8.118258 6.858632 6.825339 6.399335 4.137890 3.907717 5.443751 1.792951 1.789275 0.000000 4.706215 6.232919 5.154001 5.694526 5.891789 2.420859 4.815868 5.475564 3.232570 1.014585 2.412146 3.223937 4.560577 5.004224 5.181719 5.740968 6.376505 2.023206 5.114033 2.032995 3.747471 4.279341 4.717975 6.363549 5.817781 6.053531 3.482143 7.171751 4.565453 5.015984 5.669060 5.667009 6.925405 7.136967 5.584412 6.900428 5.595400 0.000000 C12H13N5O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 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0.3087034 0.1335508 0.1234291 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= 644 RedAO= T EigKep= 1.14D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.06D-07 NBFU= 643 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1987.02602747565 -1987.02602747574 -0.000000000091 -1987.02602748 2 1.981427252282e+03 -1.013380805885e+04 3.437237739674e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 11773 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.43D-14 1.00D-09 XBig12= 2.84D+02 7.50D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.43D-14 1.00D-09 XBig12= 6.17D+01 1.43D+00. 114 vectors produced by pass 2 Test12= 5.43D-14 1.00D-09 XBig12= 8.43D-01 9.79D-02. 114 vectors produced by pass 3 Test12= 5.43D-14 1.00D-09 XBig12= 4.94D-03 5.90D-03. 114 vectors produced by pass 4 Test12= 5.43D-14 1.00D-09 XBig12= 1.65D-05 2.56D-04. 106 vectors produced by pass 5 Test12= 5.43D-14 1.00D-09 XBig12= 3.48D-08 1.14D-05. 60 vectors produced by pass 6 Test12= 5.43D-14 1.00D-09 XBig12= 5.67D-11 7.58D-07. 6 vectors produced by pass 7 Test12= 5.43D-14 1.00D-09 XBig12= 9.84D-14 4.19D-08. 3 vectors produced by pass 8 Test12= 5.43D-14 1.00D-09 XBig12= 1.58D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 745 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.342 -43.473 290.513 -26.061 5.904 295.422 400.752 -46.425 344.996 -46.358 5.998 349.729 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT36968.800S Sat Apr 2 09:08:40 2022 -89.10263 -88.91297 -19.18908 -19.18597 -19.14572 -19.14524 -19.13486 -19.12731 -14.38285 -14.37473 -14.34058 -14.33043 -14.32797 -10.34756 -10.33450 -10.32734 -10.31940 -10.27807 -10.24915 -10.24445 -10.22871 -10.22686 -10.22287 -10.20819 -10.17119 -8.16296 -7.99861 -6.12619 -6.12520 -6.12408 -5.96138 -5.95742 -5.95503 -1.15433 -1.13244 -1.11990 -1.09561 -1.04632 -1.04566 -1.03941 -0.98070 -0.94982 -0.92501 -0.92438 -0.90057 -0.79728 -0.79233 -0.77051 -0.73802 -0.73500 -0.72192 -0.69857 -0.65935 -0.63910 -0.62683 -0.60459 -0.59377 -0.58920 -0.57585 -0.56139 -0.54839 -0.52957 -0.51629 -0.51384 -0.50372 -0.50249 -0.49234 -0.48442 -0.48042 -0.47199 -0.46581 -0.45615 -0.45208 -0.43556 -0.43349 -0.43032 -0.42408 -0.42014 -0.40388 -0.40161 -0.39948 -0.39398 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2.18588 2.19764 2.21055 2.22570 2.24855 2.26058 2.27990 2.30423 2.34012 2.35297 2.38383 2.40373 2.41691 2.43109 2.43658 2.45248 2.46063 2.46393 2.49767 2.51132 2.51709 2.52255 2.52761 2.53503 2.53896 2.54651 2.55126 2.55995 2.57028 2.57904 2.59362 2.59715 2.60623 2.61364 2.64317 2.66302 2.67021 2.69200 2.70637 2.71569 2.71721 2.73880 2.75662 2.76083 2.76697 2.77169 2.78043 2.80223 2.80773 2.81973 2.82219 2.82511 2.82910 2.84427 2.85132 2.85912 2.86360 2.87455 2.88710 2.89924 2.90886 2.91345 2.91782 2.92735 2.93409 2.94509 2.95339 2.95924 2.97789 2.99543 3.01070 3.02453 3.02883 3.03798 3.03976 3.04806 3.06364 3.08813 3.11466 3.12092 3.14499 3.15860 3.18815 3.20784 3.21109 3.22990 3.23207 3.25859 3.31015 3.33409 3.34054 3.35881 3.36742 3.39101 3.40610 3.43416 3.47166 3.50133 3.53944 3.54708 3.56441 3.59756 3.59973 3.63020 3.65741 3.68241 3.70255 3.73770 3.78282 3.79180 3.80016 3.81648 3.84543 3.86423 3.89125 3.92071 3.92886 3.94349 3.96665 3.98109 3.99896 4.01559 4.05841 4.07374 4.10561 4.11057 4.13965 4.36515 4.40800 4.41353 4.45720 4.52186 4.67537 4.75779 4.93792 4.98487 5.00521 5.01414 5.03865 5.06929 5.08406 5.08879 5.09829 5.11140 5.16252 5.20767 5.28375 5.29589 5.31464 5.32820 5.35043 5.38710 5.65459 5.79817 5.83463 5.92268 7.98709 8.20086 17.26735 17.36924 17.42910 17.45119 17.52552 17.57727 23.57278 23.79727 23.80150 23.83976 23.85945 23.86816 23.88877 23.91833 23.93131 23.97639 24.02151 24.13050 35.51730 35.57223 35.63299 35.70410 35.71205 49.88387 49.89587 49.92457 49.95191 50.01506 50.03808 189.15724 189.31483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.688349 -0.234043 -0.218845 -0.260704 -0.117538 -0.312562 -0.285935 -0.176081 -0.484533 -0.434483 -0.104464 -0.271140 -0.214591 -0.858879 0.493467 0.622639 -0.343165 0.207430 -0.234090 0.159070 0.120370 0.239187 -0.570403 -0.179293 -0.233576 0.199153 0.467999 0.226486 0.176573 0.196903 0.178837 0.190875 0.190705 0.185871 0.186993 0.188252 0.205019 0.410146 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S O O O O O O N N N N N C C C C C C C C C C C C 0.688349 -0.234043 -0.218845 -0.260704 -0.117538 -0.312562 -0.285935 -0.176081 -0.016534 -0.024337 -0.104464 -0.271140 -0.214591 -0.858879 0.493467 0.821793 -0.116679 0.207430 -0.234090 0.159070 0.120370 0.239187 -0.018090 0.388159 0.346687 -0.00000 -7.57319558e-02 2.70492669e+00 -1.42222788e+00 3.72342323e+02 -4.34725989e+01 2.90513127e+02 -2.60613166e+01 5.90400717e+00 2.95422234e+02 -12.3234 -9.4140 -0.0022 -0.0013 -0.0011 4.1744 14.3628 22.8790 41.1661 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1652 21.5040 41.0863 43.0020 50.8517 68.0957 85.9279 97.3827 100.9995 115.9254 121.4057 134.4913 164.8068 168.2898 184.2297 188.0842 198.0374 214.6526 222.8352 230.2501 254.2204 258.6004 268.3423 292.0250 322.4299 332.4050 348.7723 368.4735 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1987.0260275 1.073E-9 1.247E-5 0.267922 0.2923122 -1986.7337153 -1986.7327711 -1986.8149394 9.5202987,-3.8275392,-5.6927595,-11.1686288,2.8802338,-0.3551662 C01 [X(C12H13N5O6S2)] 0.2152905 3.0393503 0.2471758 3.338457 -0.1754989 0.389042 0.1251111 3.3796415 0.1021397 0.2604198 0.183076 2.8821386 0.195181 0.2225064 -0.0588904 0.3034524 -0.2692302 -0.0690154 -0.0320913 -0.063799 0.2537632 -1.0139721 -0.2313268 0.0245652 -0.2291372 -1.6232916 0.1713508 0.1396635 0.3551425 -0.8384763 -0.8786686 0.1519012 0.1105894 0.0805045 -0.9626686 -0.1089196 0.0220852 -0.3900498 -1.5596257 -0.8542744 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Gaussian 16 2-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction thifensulfuron_methyl CONF36 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 644 A 644 1032 669 100 100 2728.1576701381 38 38 38 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 -0.0455427451 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.323293 0.000000 1.459141 5.105380 0.000000 1.460628 4.932075 2.518287 0.000000 4.718076 2.866438 6.031451 4.783352 0.000000 3.013087 4.805503 3.105147 4.364361 5.442248 0.000000 3.173795 3.939315 4.619605 3.008012 2.254869 4.419062 0.000000 5.553502 7.945033 6.665419 5.047498 5.961628 6.338246 4.067448 0.000000 1.683115 4.952094 2.563304 2.483443 4.720467 2.295953 2.908809 4.451530 0.000000 3.925692 5.879720 4.532351 4.783478 5.349503 2.269499 3.991618 4.627093 2.344030 0.000000 5.874290 7.539324 6.649850 6.368179 6.239211 4.549593 4.963504 3.991194 4.217631 2.299716 0.000000 4.156336 6.569851 5.153466 4.265857 5.152152 4.150680 3.259238 2.292175 2.653536 2.337488 2.370128 0.000000 6.510297 8.447833 7.512181 6.467473 6.512302 6.221537 4.992516 2.247409 5.016212 4.046995 2.373964 2.369122 0.000000 1.791082 2.561652 2.613420 2.689043 3.665074 3.167009 3.036600 6.494097 2.773269 4.414525 6.392282 5.003610 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0.3087034 0.1335508 0.1234291 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= 644 RedAO= T EigKep= 1.14D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.06D-07 NBFU= 643 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1987.02602747586 -1987.02602747570 0.000000000154 -1987.02602748 2 1.981427252369e+03 -1.013380805930e+04 3.437237740039e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.55126 2.55995 2.57028 2.57904 2.59362 2.59715 2.60623 2.61364 2.64317 2.66302 2.67021 2.69200 2.70637 2.71569 2.71721 2.73880 2.75662 2.76083 2.76697 2.77169 2.78043 2.80223 2.80773 2.81973 2.82219 2.82511 2.82910 2.84427 2.85132 2.85912 2.86360 2.87455 2.88710 2.89924 2.90886 2.91345 2.91782 2.92735 2.93409 2.94509 2.95339 2.95924 2.97789 2.99543 3.01070 3.02453 3.02883 3.03798 3.03976 3.04806 3.06364 3.08813 3.11466 3.12092 3.14499 3.15860 3.18815 3.20784 3.21109 3.22990 3.23207 3.25859 3.31015 3.33409 3.34054 3.35881 3.36742 3.39101 3.40610 3.43416 3.47166 3.50133 3.53944 3.54708 3.56441 3.59756 3.59973 3.63020 3.65741 3.68241 3.70255 3.73770 3.78282 3.79180 3.80016 3.81648 3.84543 3.86423 3.89125 3.92071 3.92886 3.94349 3.96665 3.98109 3.99896 4.01559 4.05841 4.07374 4.10561 4.11057 4.13965 4.36515 4.40800 4.41353 4.45720 4.52186 4.67537 4.75779 4.93792 4.98487 5.00521 5.01414 5.03865 5.06929 5.08406 5.08879 5.09829 5.11140 5.16252 5.20767 5.28375 5.29589 5.31464 5.32820 5.35043 5.38710 5.65459 5.79817 5.83463 5.92268 7.98709 8.20086 17.26735 17.36924 17.42910 17.45119 17.52552 17.57727 23.57278 23.79727 23.80150 23.83976 23.85945 23.86816 23.88877 23.91833 23.93131 23.97639 24.02151 24.13050 35.51730 35.57223 35.63299 35.70410 35.71205 49.88387 49.89587 49.92457 49.95191 50.01506 50.03808 189.15724 189.31483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.688349 -0.234043 -0.218845 -0.260704 -0.117538 -0.312562 -0.285935 -0.176081 -0.484533 -0.434483 -0.104464 -0.271140 -0.214591 -0.858879 0.493467 0.622639 -0.343165 0.207430 -0.234090 0.159070 0.120370 0.239187 -0.570403 -0.179293 -0.233576 0.199153 0.467999 0.226486 0.176573 0.196903 0.178837 0.190875 0.190705 0.185871 0.186993 0.188252 0.205019 0.410146 -0.00000 -0.1925 6.8752 -3.6149 7.7701 -139.3432 -159.4095 -161.0175 14.7395 -1.5365 0.0507 13.9136 -6.1528 -7.7608 14.7395 -1.5365 0.0507 130.4631 122.0340 19.8900 -32.1690 -12.4693 -108.1408 -30.2236 20.7724 5.2079 14.4744 -7233.8023 -2366.0500 -1755.0695 53.9969 94.8869 110.1108 30.9541 -84.9488 20.4134 -1824.2288 -1591.0380 -751.4945 -47.0478 -0.9305 40.9939 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2022-04-02T00:00:00.000 0 Wavefunction thifensulfuron_methyl CONF36 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1987.0260275 RMSD=2.193e-10 Dipole=0.2152905,3.0393503,0.2471758 Quadrupole=9.5202988,-3.8275392,-5.6927596,-11.168629,2.8802338,-0.3551663 PG=C01 [X(C12H13N5O6S2)] 0 -1.7088301519 -1.7564485265 -0.2675082855 0 -3.6901154137 2.0219584919 0.4317844478 0 -2.2917627439 -2.8881666048 0.4455804374 0 -1.5120498587 -1.8492504307 -1.7118417655 0 -1.3912328652 2.8860439325 -1.04637709 0 -0.7722624826 -1.1650721903 2.5345997315 0 -0.3580136359 0.9046185574 -1.3477814084 0 3.3333574947 -0.5433707717 -2.2540044788 0 -0.1675614841 -1.4574467694 0.3390924307 0 1.3449945919 -0.6226726738 1.9233284758 0 3.5023448726 0.1343996115 1.6755888653 0 2.2893524853 -0.6220351259 -0.21490414 0 4.503879038 0.1781352356 -0.4763221009 0 -2.6910724966 -0.3212061853 0.160572716 0 -2.4297414691 0.9937131426 -0.1814542776 0 -3.8861042172 -0.501080564 0.9033808536 0 -4.530193305 0.6855516298 1.1183519453 0 0.0641558553 -1.0928537509 1.6503389599 0 -1.2854337663 1.5585850358 -0.9177534966 0 2.4149684891 -0.3667888353 1.0891110155 0 4.5261632657 0.3884399096 0.8440749964 0 3.3615365527 -0.3285559147 -0.9484174006 0 5.7856706894 0.9177181817 1.448096843 0 -0.311649956 3.5552872849 -1.7447203284 0 2.1241423745 -1.0955628992 -2.8399439921 0 -4.2348349749 -1.4586768214 1.2603587847 0 0.5434932801 -1.1824683299 -0.3552117137 0 -5.4563429061 0.8465188853 1.6522179929 0 5.5631682589 1.5788539122 2.2870127603 0 6.3728022308 0.0766240989 1.8343380988 0 6.385882264 1.4383783938 0.7021577546 0 0.6297972414 3.3951496714 -1.2172442575 0 -0.239021773 3.1812440938 -2.7667759488 0 -0.5798613849 4.6091880074 -1.7397119602 0 1.9071153277 -2.0742430986 -2.4097714597 0 2.3516488424 -1.1923253264 -3.8993085448 0 1.2860426229 -0.4157692377 -2.6897835263 0 1.4948977472 -0.3997068367 2.9016939038 Gaussian 16 2-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7088,-1.7564,-.2675;-3.6901,2.022,.4318;-2.2918,-2.8882,.4456;-1.512,-1.8493,-1.7118;-1.3912,2.886,-1.0464;-.7723,-1.1651,2.5346;-.358,.9046,-1.3478;3.3334,-.5434,-2.254;-.1676,-1.4574,.3391;1.345,-.6227,1.9233;3.5023,.1344,1.6756;2.2894,-.622,-.2149;4.5039,.1781,-.4763;-2.6911,-.3212,.1606;-2.4297,.9937,-.1815;-3.8861,-.5011,.9034;-4.5302,.6856,1.1184;.0642,-1.0929,1.6503;-1.2854,1.5586,-.9178;2.415,-.3668,1.0891;4.5262,.3884,.8441;3.3615,-.3286,-.9484;5.7857,.9177,1.4481;-.3116,3.5553,-1.7447;2.1241,-1.0956,-2.8399;-4.2348,-1.4587,1.2604;.5435,-1.1825,-.3552;-5.4563,.8465,1.6522;5.5632,1.5789,2.287;6.3728,.0766,1.8343;6.3859,1.4384,.7022;.6298,3.3952,-1.2172;-.239,3.1812,-2.7668;-.5799,4.6092,-1.7397;1.9071,-2.0742,-2.4098;2.3516,-1.1923,-3.8993;1.286,-.4158,-2.6898;1.4949,-.3997,2.9017; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 thifensulfuron_methyl CONF36 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 644 A 644 1032 669 100 100 2728.1576701381 38 38 38 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 -0.0455427451 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.323293 0.000000 1.459141 5.105380 0.000000 1.460628 4.932075 2.518287 0.000000 4.718076 2.866438 6.031451 4.783352 0.000000 3.013087 4.805503 3.105147 4.364361 5.442248 0.000000 3.173795 3.939315 4.619605 3.008012 2.254869 4.419062 0.000000 5.553502 7.945033 6.665419 5.047498 5.961628 6.338246 4.067448 0.000000 1.683115 4.952094 2.563304 2.483443 4.720467 2.295953 2.908809 4.451530 0.000000 3.925692 5.879720 4.532351 4.783478 5.349503 2.269499 3.991618 4.627093 2.344030 0.000000 5.874290 7.539324 6.649850 6.368179 6.239211 4.549593 4.963504 3.991194 4.217631 2.299716 0.000000 4.156336 6.569851 5.153466 4.265857 5.152152 4.150680 3.259238 2.292175 2.653536 2.337488 2.370128 0.000000 6.510297 8.447833 7.512181 6.467473 6.512302 6.221537 4.992516 2.247409 5.016212 4.046995 2.373964 2.369122 0.000000 1.791082 2.561652 2.613420 2.689043 3.665074 3.167009 3.036600 6.494097 2.773269 4.414525 6.392282 5.003610 7.240325 0.000000 2.844382 1.738359 3.934616 3.356588 2.325405 3.845067 2.379141 6.314380 3.375887 4.614265 6.275084 4.988147 6.987647 1.383578 0.000000 2.772626 2.574207 2.906834 3.780620 4.636653 3.577397 4.414878 7.879816 3.880801 5.330992 7.455825 6.277058 8.529756 1.418527 2.352077 0.000000 3.980460 1.721363 4.270205 4.852258 4.402419 4.421833 4.851483 8.643985 4.922626 6.072666 8.070685 7.070612 9.187759 2.305053 2.489248 1.367172 0.000000 2.694805 5.028070 3.197647 3.789567 5.022157 1.219315 3.627237 5.121866 1.380575 1.391453 3.650744 2.941480 5.084215 3.225853 3.732124 4.063582 4.955177 0.000000 3.404634 2.796151 4.758674 3.506462 1.337866 4.427233 1.213550 5.247573 3.453368 4.443961 5.628193 4.245963 5.967968 2.583065 1.473315 3.784473 3.928916 3.930219 0.000000 4.558211 6.588645 5.378178 5.046236 5.443198 3.589587 3.904402 3.471461 2.901986 1.380666 1.333242 1.334686 2.666659 5.189982 5.190040 6.305240 7.024496 2.523582 4.628990 0.000000 6.686651 8.387228 7.574897 6.928202 6.695328 5.774477 5.378277 3.448065 5.068862 3.508129 1.343189 2.673166 1.337226 7.284179 7.057101 8.459374 9.065379 4.770095 6.184492 2.255561 0.000000 5.311415 7.560137 6.360395 5.162090 5.738647 5.469869 3.938942 1.323441 3.922577 3.521345 2.668251 1.331822 1.335873 6.153372 5.989618 7.482461 8.220666 4.267365 5.015633 2.246992 2.254655 0.000000 8.140148 9.593892 8.985251 8.420098 7.848863 6.965988 6.749960 4.674845 6.504788 4.724220 2.424648 4.166612 2.427625 8.663015 8.375811 9.790451 10.323744 6.067869 7.483881 3.624978 1.493766 3.629450 0.000000 5.687601 4.301430 7.087761 5.536341 1.449507 6.388000 2.680626 5.508579 5.430519 5.801241 6.160158 5.153210 6.016919 4.931429 3.673115 6.020239 5.850528 5.768264 2.370432 5.554073 6.335236 5.404686 7.370765 0.000000 4.663247 7.364017 5.788637 3.881051 5.606063 6.105711 3.519712 1.452736 3.935624 4.849687 4.878759 2.672519 3.587780 5.726170 5.671904 7.105558 7.944851 4.940262 4.729115 4.006640 4.641548 2.386905 5.987269 5.363115 0.000000 2.967111 3.619127 2.546141 4.049702 5.681875 3.701257 5.236154 8.394407 4.170305 5.680927 7.910389 6.741023 9.058716 2.210559 3.369184 1.079832 2.169128 4.332116 4.748369 6.741026 8.963271 7.991291 10.300147 7.040008 7.575020 0.000000 2.325963 5.367603 3.404314 2.551529 4.557814 3.175299 2.480694 3.434706 1.031150 2.479419 3.822708 1.838966 4.189339 3.386772 3.688642 4.655070 5.603854 2.063984 3.342873 2.500764 4.446088 3.003736 5.928164 5.010822 2.946167 5.051612 0.000000 4.950216 2.447586 5.041668 5.843074 5.288402 5.173558 5.915770 9.718498 5.916398 6.963492 8.986977 8.101765 10.207029 3.351911 3.541798 2.200552 1.081053 5.851246 4.950583 7.984156 10.025635 9.268177 11.244092 6.733831 9.023024 2.638098 6.644140 0.000000 8.398320 9.447829 9.221989 8.820513 7.822016 6.908554 6.980452 5.486049 6.771616 4.771999 2.589842 4.671335 3.274160 8.732953 8.385841 9.773910 10.199986 6.146748 7.561368 3.889943 2.138816 4.353551 1.091049 7.394231 6.727934 10.309291 6.308993 11.062048 0.000000 8.549310 10.344747 9.262468 8.857498 8.744804 7.285885 7.491017 5.131975 6.882259 5.076986 2.875424 4.621913 2.973605 9.225702 9.076852 10.317247 10.943434 6.418766 8.271565 4.051719 2.118472 4.120148 1.096059 8.342221 6.424488 10.733525 6.352974 11.855572 1.765536 0.000000 8.756229 10.096504 9.699812 8.888939 8.101644 7.834209 7.068754 4.688724 7.173928 5.581195 3.310999 4.676309 2.553226 9.261780 8.870948 10.455415 10.949917 6.875348 7.841406 4.379100 2.140343 3.872095 1.089847 7.438108 6.093420 11.022892 6.490021 11.895008 1.791189 1.770982 0.000000 5.736736 4.823546 7.126048 5.686464 2.091159 6.069409 2.682453 4.888359 5.158067 5.149524 5.220393 4.460559 5.089858 5.170866 4.024989 6.330168 6.278729 5.355853 2.670351 4.760073 5.335823 4.626084 6.310685 1.090962 5.003271 7.304984 4.658877 7.195167 6.317982 7.301156 6.375388 0.000000 5.726036 4.846110 7.167337 5.295221 2.091532 6.876001 2.685280 5.186288 5.582918 6.243074 6.558635 5.231602 6.062998 5.181610 4.033415 6.350652 6.303717 6.153920 2.673366 5.873676 6.598863 5.346882 7.693219 1.090771 4.886817 7.328929 5.046777 7.224880 7.859634 8.632794 7.678570 1.789316 0.000000 6.630481 4.591605 7.994776 6.525426 2.026885 7.186713 3.731844 6.490504 6.426156 6.670480 6.953590 6.158175 6.861108 5.690086 4.349929 6.635663 6.258480 6.664869 3.237225 6.459999 7.110707 6.367266 8.019294 1.087506 6.408302 7.692739 6.059872 7.031567 7.945706 9.036454 8.033576 1.791685 1.791663 0.000000 4.214896 7.495485 5.142576 3.496916 6.110842 5.696706 3.890019 2.098094 3.498710 4.604215 4.910502 2.659409 3.943934 5.551859 5.760736 6.856618 7.842389 4.565536 5.061218 3.926257 4.848890 2.701540 6.235236 6.087432 1.090855 7.181388 2.622202 8.902310 6.983668 6.525416 6.487061 5.741770 5.688014 7.162561 0.000000 5.476833 8.098945 6.581429 4.488288 6.227478 7.152254 4.271971 2.022849 4.937687 5.936410 5.844979 3.728800 4.269320 6.532268 6.439169 7.902734 8.721416 6.003425 5.448445 5.056664 5.452249 3.236314 6.696233 5.854506 1.087831 8.371074 3.978712 9.794951 7.500924 7.117205 6.661016 5.585980 5.207909 6.849465 1.787207 0.000000 4.078493 6.359941 5.361338 3.292501 4.557473 5.665003 2.499463 2.097066 3.517406 4.618126 4.926577 2.678471 3.950520 4.893967 4.699511 6.298350 7.038708 4.559398 3.694679 3.944226 4.861408 2.710653 6.256748 4.383498 1.089531 6.868142 2.566989 8.118258 6.858632 6.825339 6.399335 4.137890 3.907717 5.443751 1.792951 1.789275 0.000000 4.706215 6.232919 5.154001 5.694526 5.891789 2.420859 4.815868 5.475564 3.232570 1.014585 2.412146 3.223937 4.560577 5.004224 5.181719 5.740968 6.376505 2.023206 5.114033 2.032995 3.747471 4.279341 4.717975 6.363549 5.817781 6.053531 3.482143 7.171751 4.565453 5.015984 5.669060 5.667009 6.925405 7.136967 5.584412 6.900428 5.595400 0.000000 C12H13N5O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6479,-1.5758,.9865;3.8085,1.5612,-1.0584;2.1958,-2.9145,.7942;1.4159,-1.0892,2.3439;1.5183,3.0084,-.1218;.7995,-2.0995,-1.8569;.3925,1.3375,.8907;-3.3779,.4792,2.1522;.1349,-1.4891,.2543;-1.3046,-1.2935,-1.5853;-3.4314,-.4312,-1.7334;-2.2943,-.4252,.3461;-4.4766,.4839,.1916;2.7015,-.4552,.0688;2.491,.8963,-.1398;3.9034,-.9498,-.4997;4.6036,.0365,-1.1368;-.0519,-1.66,-1.1029;1.357,1.7407,.2743;-2.3801,-.6972,-.9577;-4.4608,.1609,-1.1059;-3.3682,.1663,.8663;-5.6824,.4514,-1.9151;.4544,3.9319,.219;-2.2072,.1622,2.9518;4.2172,-1.9814,-.4411;-.5783,-.9415,.7591;5.5474,-.0542,-1.6562;-5.4127,.7236,-2.9367;-6.2974,-.4545,-1.9639;-6.2751,1.2415,-1.4547;-.4815,3.6082,-.2387;.3431,3.9906,1.3025;.7688,4.8905,-.1871;-2.0242,-.9132,2.9464;-2.4618,.4954,3.9556;-1.3369,.7016,2.5795;-1.4232,-1.4669,-2.5779; 0.3087034 0.1335508 0.1234291 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= 644 RedAO= T EigKep= 1.14D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.06D-07 NBFU= 643 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1987.02602747586 -1987.02602747562 0.000000000235 -1987.02602748 2 1.981427252369e+03 -1.013380805930e+04 3.437237740039e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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 4.4464 278.84 0.2218 0.000 98 101 -0.10525 100 101 0.68215 -1986.86262703 2 Singlet-A 4.5459 272.74 0.0305 0.000 94 101 0.40427 95 101 -0.37074 99 101 0.42219 3 Singlet-A 4.6246 268.10 0.0301 0.000 94 101 -0.25651 95 101 0.31880 99 101 0.55509 4 Singlet-A 4.8593 255.15 0.1285 0.000 98 101 0.67625 100 101 0.10924 5 Singlet-A 4.9170 252.16 0.0088 0.000 93 101 0.13588 96 101 0.10933 97 101 0.65758 97 102 -0.15458 6 Singlet-A 5.0041 247.76 0.0050 0.000 96 101 0.65813 96 102 -0.17282 97 102 0.11646 7 Singlet-A 5.1072 242.76 0.0011 0.000 93 101 0.12339 96 101 -0.13200 96 102 -0.13233 97 101 0.14748 97 102 0.57073 97 103 0.19315 98 102 -0.21188 8 Singlet-A 5.1772 239.48 0.0017 0.000 93 101 -0.20270 94 101 0.43102 95 101 0.47838 9 Singlet-A 5.2488 236.22 0.0058 0.000 93 101 0.61356 94 101 0.15947 95 101 0.10054 96 102 -0.14864 97 101 -0.14112 99 102 0.13285 10 Singlet-A 5.2715 235.20 0.0621 0.000 96 101 0.15028 96 102 0.57374 97 102 0.11603 98 102 -0.10878 99 102 0.27499 100 102 0.13282 PT15354.600S Sat Apr 2 09:41:43 2022 -89.10263 -88.91297 -19.18908 -19.18597 -19.14572 -19.14524 -19.13486 -19.12731 -14.38285 -14.37473 -14.34058 -14.33043 -14.32797 -10.34756 -10.33450 -10.32734 -10.31940 -10.27807 -10.24915 -10.24445 -10.22871 -10.22686 -10.22287 -10.20819 -10.17119 -8.16296 -7.99861 -6.12619 -6.12520 -6.12408 -5.96138 -5.95742 -5.95503 -1.15433 -1.13244 -1.11990 -1.09561 -1.04632 -1.04566 -1.03941 -0.98070 -0.94982 -0.92501 -0.92438 -0.90057 -0.79728 -0.79233 -0.77051 -0.73802 -0.73500 -0.72192 -0.69857 -0.65935 -0.63910 -0.62683 -0.60459 -0.59377 -0.58920 -0.57585 -0.56139 -0.54839 -0.52957 -0.51629 -0.51384 -0.50372 -0.50249 -0.49234 -0.48442 -0.48042 -0.47199 -0.46581 -0.45615 -0.45208 -0.43556 -0.43349 -0.43032 -0.42408 -0.42014 -0.40388 -0.40161 -0.39948 -0.39398 -0.39040 -0.38021 -0.37447 -0.36961 -0.35798 -0.34876 -0.34214 -0.34037 -0.33381 -0.32303 -0.31454 -0.30824 -0.30500 -0.29926 -0.29396 -0.29138 -0.28312 -0.27515 -0.09491 -0.05964 -0.04381 -0.01197 -0.00801 -0.00438 0.00491 0.00862 0.01610 0.01790 0.02488 0.02778 0.02866 0.03111 0.03553 0.04110 0.04249 0.04362 0.04582 0.05173 0.05518 0.05798 0.06297 0.06326 0.07170 0.07261 0.07791 0.07980 0.08260 0.08799 0.08830 0.08936 0.09327 0.09585 0.10075 0.10241 0.10504 0.10793 0.11097 0.11217 0.11613 0.12418 0.12495 0.13043 0.13305 0.13635 0.13768 0.14203 0.14354 0.14642 0.14926 0.15673 0.15834 0.16387 0.16436 0.16531 0.16689 0.17036 0.17399 0.18056 0.18263 0.18647 0.19068 0.19301 0.19552 0.19872 0.19959 0.20387 0.20708 0.20791 0.20961 0.21252 0.21498 0.22085 0.22101 0.22317 0.22671 0.22953 0.23345 0.23764 0.23933 0.24248 0.24513 0.24889 0.25382 0.25556 0.25735 0.26164 0.26281 0.26469 0.26801 0.27142 0.27472 0.28105 0.28359 0.28573 0.28742 0.29234 0.29428 0.29632 0.29947 0.30557 0.30691 0.31286 0.31450 0.31622 0.31795 0.32340 0.32734 0.32898 0.33439 0.33813 0.34109 0.34746 0.34866 0.35155 0.35217 0.35602 0.36083 0.36714 0.36943 0.37454 0.37890 0.38112 0.38658 0.38756 0.39280 0.39667 0.40177 0.40730 0.40871 0.41229 0.42157 0.42309 0.42674 0.43520 0.43857 0.44198 0.44782 0.45199 0.45425 0.45856 0.46271 0.46833 0.47336 0.48388 0.49060 0.49967 0.50352 0.51260 0.51882 0.52667 0.52946 0.53437 0.53640 0.55621 0.55755 0.56203 0.57150 0.57369 0.58028 0.58244 0.59507 0.59980 0.60533 0.61517 0.62407 0.63145 0.63906 0.64926 0.64983 0.65341 0.66103 0.66985 0.67682 0.68195 0.69136 0.69247 0.69557 0.70748 0.71888 0.72670 0.72977 0.73627 0.73839 0.74431 0.74544 0.75374 0.75674 0.76054 0.76762 0.77627 0.78571 0.79306 0.79998 0.80163 0.81707 0.81943 0.83159 0.83557 0.84417 0.85174 0.85979 0.86530 0.88178 0.88489 0.89161 0.89712 0.90546 0.91254 0.92126 0.92975 0.93526 0.93770 0.94817 0.95061 0.95417 0.95695 0.96219 0.97308 0.98280 0.98941 0.99948 1.00200 1.01080 1.01608 1.01980 1.02187 1.03280 1.03834 1.05241 1.05764 1.06449 1.06668 1.06802 1.07927 1.08340 1.08828 1.09353 1.10220 1.10682 1.12251 1.13362 1.14279 1.15402 1.16696 1.17126 1.17678 1.17914 1.18292 1.19479 1.20205 1.21473 1.22131 1.22718 1.23655 1.24049 1.24973 1.26058 1.26956 1.27733 1.28282 1.30170 1.31546 1.31837 1.33136 1.33641 1.34692 1.35719 1.36006 1.36211 1.37008 1.38328 1.39111 1.39764 1.41895 1.42742 1.43760 1.44873 1.46072 1.46316 1.47434 1.48468 1.49934 1.53233 1.53516 1.53678 1.54036 1.55153 1.55433 1.56862 1.57472 1.58471 1.59710 1.60646 1.61506 1.62824 1.63730 1.64287 1.65048 1.65732 1.66587 1.67032 1.67369 1.68397 1.68604 1.70220 1.71005 1.71599 1.72318 1.73063 1.73881 1.75056 1.75457 1.76159 1.77857 1.78107 1.78928 1.79381 1.79720 1.81367 1.81877 1.82638 1.84583 1.84996 1.85807 1.87011 1.89197 1.91150 1.91632 1.92548 1.92906 1.94045 1.95365 1.96851 1.97693 1.98587 2.01136 2.02794 2.03847 2.05204 2.06112 2.06571 2.07173 2.08443 2.10116 2.11322 2.12118 2.12541 2.12874 2.14513 2.15028 2.15830 2.17415 2.18588 2.19764 2.21055 2.22570 2.24855 2.26058 2.27990 2.30423 2.34012 2.35297 2.38383 2.40373 2.41691 2.43109 2.43658 2.45248 2.46063 2.46393 2.49767 2.51132 2.51709 2.52255 2.52761 2.53503 2.53896 2.54651 2.55126 2.55995 2.57028 2.57904 2.59362 2.59715 2.60623 2.61364 2.64317 2.66302 2.67021 2.69200 2.70637 2.71569 2.71721 2.73880 2.75662 2.76083 2.76697 2.77169 2.78043 2.80223 2.80773 2.81973 2.82219 2.82511 2.82910 2.84427 2.85132 2.85912 2.86360 2.87455 2.88710 2.89924 2.90886 2.91345 2.91782 2.92735 2.93409 2.94509 2.95339 2.95924 2.97789 2.99543 3.01070 3.02453 3.02883 3.03798 3.03976 3.04806 3.06364 3.08813 3.11466 3.12092 3.14499 3.15860 3.18815 3.20784 3.21109 3.22990 3.23207 3.25859 3.31015 3.33409 3.34054 3.35881 3.36742 3.39101 3.40610 3.43416 3.47166 3.50133 3.53944 3.54708 3.56441 3.59756 3.59973 3.63020 3.65741 3.68241 3.70255 3.73770 3.78282 3.79180 3.80016 3.81648 3.84543 3.86423 3.89125 3.92071 3.92886 3.94349 3.96665 3.98109 3.99896 4.01559 4.05841 4.07374 4.10561 4.11057 4.13965 4.36515 4.40800 4.41353 4.45720 4.52186 4.67537 4.75779 4.93792 4.98487 5.00521 5.01414 5.03865 5.06929 5.08406 5.08879 5.09829 5.11140 5.16252 5.20767 5.28375 5.29589 5.31464 5.32820 5.35043 5.38710 5.65459 5.79817 5.83463 5.92268 7.98709 8.20086 17.26735 17.36924 17.42910 17.45119 17.52552 17.57727 23.57278 23.79727 23.80150 23.83976 23.85945 23.86816 23.88877 23.91833 23.93131 23.97639 24.02151 24.13050 35.51730 35.57223 35.63299 35.70410 35.71205 49.88387 49.89587 49.92457 49.95191 50.01506 50.03808 189.15724 189.31483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.688349 -0.234043 -0.218845 -0.260704 -0.117538 -0.312562 -0.285935 -0.176081 -0.484533 -0.434483 -0.104464 -0.271140 -0.214591 -0.858879 0.493467 0.622639 -0.343165 0.207430 -0.234090 0.159070 0.120370 0.239187 -0.570403 -0.179293 -0.233576 0.199153 0.467999 0.226486 0.176573 0.196903 0.178837 0.190875 0.190705 0.185871 0.186993 0.188252 0.205019 0.410146 -0.00000 -0.1925 6.8752 -3.6149 7.7701 -139.3432 -159.4095 -161.0175 14.7395 -1.5365 0.0507 13.9136 -6.1528 -7.7608 14.7395 -1.5365 0.0507 130.4631 122.0340 19.8900 -32.1690 -12.4693 -108.1408 -30.2236 20.7724 5.2079 14.4744 -7233.8023 -2366.0500 -1755.0695 53.9969 94.8869 110.1108 30.9541 -84.9488 20.4134 -1824.2288 -1591.0380 -751.4945 -47.0478 -0.9305 40.9939 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2022-04-02T00:00:00.000 0 Electronic spectrum thifensulfuron_methyl CONF36 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1987.0260275 RMSD=2.719e-10 PG=C01 [X(C12H13N5O6S2)] 0 -1.7088301519 -1.7564485265 -0.2675082855 0 -3.6901154137 2.0219584919 0.4317844478 0 -2.2917627439 -2.8881666048 0.4455804374 0 -1.5120498587 -1.8492504307 -1.7118417655 0 -1.3912328652 2.8860439325 -1.04637709 0 -0.7722624826 -1.1650721903 2.5345997315 0 -0.3580136359 0.9046185574 -1.3477814084 0 3.3333574947 -0.5433707717 -2.2540044788 0 -0.1675614841 -1.4574467694 0.3390924307 0 1.3449945919 -0.6226726738 1.9233284758 0 3.5023448726 0.1343996115 1.6755888653 0 2.2893524853 -0.6220351259 -0.21490414 0 4.503879038 0.1781352356 -0.4763221009 0 -2.6910724966 -0.3212061853 0.160572716 0 -2.4297414691 0.9937131426 -0.1814542776 0 -3.8861042172 -0.501080564 0.9033808536 0 -4.530193305 0.6855516298 1.1183519453 0 0.0641558553 -1.0928537509 1.6503389599 0 -1.2854337663 1.5585850358 -0.9177534966 0 2.4149684891 -0.3667888353 1.0891110155 0 4.5261632657 0.3884399096 0.8440749964 0 3.3615365527 -0.3285559147 -0.9484174006 0 5.7856706894 0.9177181817 1.448096843 0 -0.311649956 3.5552872849 -1.7447203284 0 2.1241423745 -1.0955628992 -2.8399439921 0 -4.2348349749 -1.4586768214 1.2603587847 0 0.5434932801 -1.1824683299 -0.3552117137 0 -5.4563429061 0.8465188853 1.6522179929 0 5.5631682589 1.5788539122 2.2870127603 0 6.3728022308 0.0766240989 1.8343380988 0 6.385882264 1.4383783938 0.7021577546 0 0.6297972414 3.3951496714 -1.2172442575 0 -0.239021773 3.1812440938 -2.7667759488 0 -0.5798613849 4.6091880074 -1.7397119602 0 1.9071153277 -2.0742430986 -2.4097714597 0 2.3516488424 -1.1923253264 -3.8993085448 0 1.2860426229 -0.4157692377 -2.6897835263 0 1.4948977472 -0.3997068367 2.9016939038 Gaussian 16 2-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7088,-1.7564,-.2675;-3.6901,2.022,.4318;-2.2918,-2.8882,.4456;-1.512,-1.8493,-1.7118;-1.3912,2.886,-1.0464;-.7723,-1.1651,2.5346;-.358,.9046,-1.3478;3.3334,-.5434,-2.254;-.1676,-1.4574,.3391;1.345,-.6227,1.9233;3.5023,.1344,1.6756;2.2894,-.622,-.2149;4.5039,.1781,-.4763;-2.6911,-.3212,.1606;-2.4297,.9937,-.1815;-3.8861,-.5011,.9034;-4.5302,.6856,1.1184;.0642,-1.0929,1.6503;-1.2854,1.5586,-.9178;2.415,-.3668,1.0891;4.5262,.3884,.8441;3.3615,-.3286,-.9484;5.7857,.9177,1.4481;-.3116,3.5553,-1.7447;2.1241,-1.0956,-2.8399;-4.2348,-1.4587,1.2604;.5435,-1.1825,-.3552;-5.4563,.8465,1.6522;5.5632,1.5789,2.287;6.3728,.0766,1.8343;6.3859,1.4384,.7022;.6298,3.3952,-1.2172;-.239,3.1812,-2.7668;-.5799,4.6092,-1.7397;1.9071,-2.0742,-2.4098;2.3516,-1.1923,-3.8993;1.286,-.4158,-2.6898;1.4949,-.3997,2.9017; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point thifensulfuron_methyl CONF36 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1258 A 1108 A 1108 1621 1258 100 100 2728.1576701381 38 38 38 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 -0.0455427451 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.323293 0.000000 1.459141 5.105380 0.000000 1.460628 4.932075 2.518287 0.000000 4.718076 2.866438 6.031451 4.783352 0.000000 3.013087 4.805503 3.105147 4.364361 5.442248 0.000000 3.173795 3.939315 4.619605 3.008012 2.254869 4.419062 0.000000 5.553502 7.945033 6.665419 5.047498 5.961628 6.338246 4.067448 0.000000 1.683115 4.952094 2.563304 2.483443 4.720467 2.295953 2.908809 4.451530 0.000000 3.925692 5.879720 4.532351 4.783478 5.349503 2.269499 3.991618 4.627093 2.344030 0.000000 5.874290 7.539324 6.649850 6.368179 6.239211 4.549593 4.963504 3.991194 4.217631 2.299716 0.000000 4.156336 6.569851 5.153466 4.265857 5.152152 4.150680 3.259238 2.292175 2.653536 2.337488 2.370128 0.000000 6.510297 8.447833 7.512181 6.467473 6.512302 6.221537 4.992516 2.247409 5.016212 4.046995 2.373964 2.369122 0.000000 1.791082 2.561652 2.613420 2.689043 3.665074 3.167009 3.036600 6.494097 2.773269 4.414525 6.392282 5.003610 7.240325 0.000000 2.844382 1.738359 3.934616 3.356588 2.325405 3.845067 2.379141 6.314380 3.375887 4.614265 6.275084 4.988147 6.987647 1.383578 0.000000 2.772626 2.574207 2.906834 3.780620 4.636653 3.577397 4.414878 7.879816 3.880801 5.330992 7.455825 6.277058 8.529756 1.418527 2.352077 0.000000 3.980460 1.721363 4.270205 4.852258 4.402419 4.421833 4.851483 8.643985 4.922626 6.072666 8.070685 7.070612 9.187759 2.305053 2.489248 1.367172 0.000000 2.694805 5.028070 3.197647 3.789567 5.022157 1.219315 3.627237 5.121866 1.380575 1.391453 3.650744 2.941480 5.084215 3.225853 3.732124 4.063582 4.955177 0.000000 3.404634 2.796151 4.758674 3.506462 1.337866 4.427233 1.213550 5.247573 3.453368 4.443961 5.628193 4.245963 5.967968 2.583065 1.473315 3.784473 3.928916 3.930219 0.000000 4.558211 6.588645 5.378178 5.046236 5.443198 3.589587 3.904402 3.471461 2.901986 1.380666 1.333242 1.334686 2.666659 5.189982 5.190040 6.305240 7.024496 2.523582 4.628990 0.000000 6.686651 8.387228 7.574897 6.928202 6.695328 5.774477 5.378277 3.448065 5.068862 3.508129 1.343189 2.673166 1.337226 7.284179 7.057101 8.459374 9.065379 4.770095 6.184492 2.255561 0.000000 5.311415 7.560137 6.360395 5.162090 5.738647 5.469869 3.938942 1.323441 3.922577 3.521345 2.668251 1.331822 1.335873 6.153372 5.989618 7.482461 8.220666 4.267365 5.015633 2.246992 2.254655 0.000000 8.140148 9.593892 8.985251 8.420098 7.848863 6.965988 6.749960 4.674845 6.504788 4.724220 2.424648 4.166612 2.427625 8.663015 8.375811 9.790451 10.323744 6.067869 7.483881 3.624978 1.493766 3.629450 0.000000 5.687601 4.301430 7.087761 5.536341 1.449507 6.388000 2.680626 5.508579 5.430519 5.801241 6.160158 5.153210 6.016919 4.931429 3.673115 6.020239 5.850528 5.768264 2.370432 5.554073 6.335236 5.404686 7.370765 0.000000 4.663247 7.364017 5.788637 3.881051 5.606063 6.105711 3.519712 1.452736 3.935624 4.849687 4.878759 2.672519 3.587780 5.726170 5.671904 7.105558 7.944851 4.940262 4.729115 4.006640 4.641548 2.386905 5.987269 5.363115 0.000000 2.967111 3.619127 2.546141 4.049702 5.681875 3.701257 5.236154 8.394407 4.170305 5.680927 7.910389 6.741023 9.058716 2.210559 3.369184 1.079832 2.169128 4.332116 4.748369 6.741026 8.963271 7.991291 10.300147 7.040008 7.575020 0.000000 2.325963 5.367603 3.404314 2.551529 4.557814 3.175299 2.480694 3.434706 1.031150 2.479419 3.822708 1.838966 4.189339 3.386772 3.688642 4.655070 5.603854 2.063984 3.342873 2.500764 4.446088 3.003736 5.928164 5.010822 2.946167 5.051612 0.000000 4.950216 2.447586 5.041668 5.843074 5.288402 5.173558 5.915770 9.718498 5.916398 6.963492 8.986977 8.101765 10.207029 3.351911 3.541798 2.200552 1.081053 5.851246 4.950583 7.984156 10.025635 9.268177 11.244092 6.733831 9.023024 2.638098 6.644140 0.000000 8.398320 9.447829 9.221989 8.820513 7.822016 6.908554 6.980452 5.486049 6.771616 4.771999 2.589842 4.671335 3.274160 8.732953 8.385841 9.773910 10.199986 6.146748 7.561368 3.889943 2.138816 4.353551 1.091049 7.394231 6.727934 10.309291 6.308993 11.062048 0.000000 8.549310 10.344747 9.262468 8.857498 8.744804 7.285885 7.491017 5.131975 6.882259 5.076986 2.875424 4.621913 2.973605 9.225702 9.076852 10.317247 10.943434 6.418766 8.271565 4.051719 2.118472 4.120148 1.096059 8.342221 6.424488 10.733525 6.352974 11.855572 1.765536 0.000000 8.756229 10.096504 9.699812 8.888939 8.101644 7.834209 7.068754 4.688724 7.173928 5.581195 3.310999 4.676309 2.553226 9.261780 8.870948 10.455415 10.949917 6.875348 7.841406 4.379100 2.140343 3.872095 1.089847 7.438108 6.093420 11.022892 6.490021 11.895008 1.791189 1.770982 0.000000 5.736736 4.823546 7.126048 5.686464 2.091159 6.069409 2.682453 4.888359 5.158067 5.149524 5.220393 4.460559 5.089858 5.170866 4.024989 6.330168 6.278729 5.355853 2.670351 4.760073 5.335823 4.626084 6.310685 1.090962 5.003271 7.304984 4.658877 7.195167 6.317982 7.301156 6.375388 0.000000 5.726036 4.846110 7.167337 5.295221 2.091532 6.876001 2.685280 5.186288 5.582918 6.243074 6.558635 5.231602 6.062998 5.181610 4.033415 6.350652 6.303717 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3.978712 9.794951 7.500924 7.117205 6.661016 5.585980 5.207909 6.849465 1.787207 0.000000 4.078493 6.359941 5.361338 3.292501 4.557473 5.665003 2.499463 2.097066 3.517406 4.618126 4.926577 2.678471 3.950520 4.893967 4.699511 6.298350 7.038708 4.559398 3.694679 3.944226 4.861408 2.710653 6.256748 4.383498 1.089531 6.868142 2.566989 8.118258 6.858632 6.825339 6.399335 4.137890 3.907717 5.443751 1.792951 1.789275 0.000000 4.706215 6.232919 5.154001 5.694526 5.891789 2.420859 4.815868 5.475564 3.232570 1.014585 2.412146 3.223937 4.560577 5.004224 5.181719 5.740968 6.376505 2.023206 5.114033 2.032995 3.747471 4.279341 4.717975 6.363549 5.817781 6.053531 3.482143 7.171751 4.565453 5.015984 5.669060 5.667009 6.925405 7.136967 5.584412 6.900428 5.595400 0.000000 C12H13N5O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6479,-1.5758,.9865;3.8085,1.5612,-1.0584;2.1958,-2.9145,.7942;1.4159,-1.0892,2.3439;1.5183,3.0084,-.1218;.7995,-2.0995,-1.8569;.3925,1.3375,.8907;-3.3779,.4792,2.1522;.1349,-1.4891,.2543;-1.3046,-1.2935,-1.5853;-3.4314,-.4312,-1.7334;-2.2943,-.4252,.3461;-4.4766,.4839,.1916;2.7015,-.4552,.0688;2.491,.8963,-.1398;3.9034,-.9498,-.4997;4.6036,.0365,-1.1368;-.0519,-1.66,-1.1029;1.357,1.7407,.2743;-2.3801,-.6972,-.9577;-4.4608,.1609,-1.1059;-3.3682,.1663,.8663;-5.6824,.4514,-1.9151;.4544,3.9319,.219;-2.2072,.1622,2.9518;4.2172,-1.9814,-.4411;-.5783,-.9415,.7591;5.5474,-.0542,-1.6562;-5.4127,.7236,-2.9367;-6.2974,-.4545,-1.9639;-6.2751,1.2415,-1.4547;-.4815,3.6082,-.2387;.3431,3.9906,1.3025;.7688,4.8905,-.1871;-2.0242,-.9132,2.9464;-2.4618,.4954,3.9556;-1.3369,.7016,2.5795;-1.4232,-1.4669,-2.5779; 0.3087034 0.1335508 0.1234291 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= 1108 RedAO= T EigKep= 2.92D-06 NBF= 1108 NBsUse= 1106 1.00D-06 EigRej= 6.98D-07 NBFU= 1106 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= 1226 1226 1226 1226 1226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1987.03011944702 -1987.16903224418 -0.138912797165 -1987.16546109820 0.003571145982 -1987.17194432457 -0.006483226371 -1987.17210226202 -0.000157937448 -1987.17211774811 -0.000015486095 -1987.17212039366 -0.000002645547 -1987.17212059159 -0.000000197927 -1987.17212062301 -0.000000031420 -1987.17212062486 -0.000000001847 -1987.17212062520 -0.000000000347 -1987.17212062537 -0.000000000165 -1987.17212063 12 1.980840255968e+03 -1.013443132223e+04 3.438301906214e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321434430 LenY= 11319850608 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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7.40910 7.43038 7.44940 7.45895 7.49223 7.49517 7.50467 7.56959 7.59184 7.59465 7.62340 7.64084 7.71763 7.71897 7.83144 7.83542 7.87135 7.90356 7.92725 7.92856 7.93480 7.94722 7.98578 8.00333 8.01920 8.03454 8.07100 8.09192 8.10111 8.16373 8.19543 8.19833 8.22858 8.23985 8.28083 8.35468 8.44339 8.46811 8.51536 8.54130 8.73575 9.19183 10.31087 10.32664 10.36700 10.40467 10.43729 10.47761 10.50331 10.53947 10.57736 10.64537 10.66649 10.68551 10.71483 10.72839 10.75432 10.90571 10.98291 11.05289 11.17370 11.21082 11.27654 11.31245 11.46859 11.51659 11.79492 14.33946 14.36194 14.37426 14.38319 14.39519 14.40512 14.41094 14.42104 14.43815 14.45300 14.45727 14.47436 14.48895 14.49789 14.50589 14.51133 14.51789 14.53656 14.65741 14.67756 14.70068 14.77193 14.80630 14.86545 14.93548 15.02776 15.09012 15.09251 15.09692 15.22665 17.42785 17.87273 17.93732 17.97841 17.99537 18.25432 23.99339 24.29764 24.29801 24.42014 24.73820 25.03264 25.11213 25.16383 25.17969 25.25118 25.37586 25.52883 35.97250 36.14865 36.29825 36.30110 36.43268 50.07924 50.19102 50.22234 50.28333 50.47603 50.48366 189.64601 190.22989 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 1.250009 -0.178636 -0.658504 -0.618888 -0.555472 -0.802879 -0.666406 -0.663642 -0.618510 -0.992166 -1.007785 -0.954084 -1.062108 -0.042617 0.404048 0.127582 -0.514072 1.386998 0.547517 1.411653 0.685627 1.333425 -0.297460 -0.062160 -0.178239 0.190439 0.428861 0.191058 0.163659 0.181590 0.162915 0.184503 0.177763 0.161472 0.192944 0.163941 0.250275 0.277348 -0.00000 -0.2881 6.7538 -3.4566 7.5924 -138.3606 -158.1801 -159.7708 14.3910 -1.7451 0.0774 13.7433 -6.0763 -7.6670 14.3910 -1.7451 0.0774 125.9861 117.0537 22.0504 -29.8048 -12.1754 -104.4037 -30.4219 20.4649 5.1053 14.0744 -7208.4788 -2349.9083 -1746.4621 43.8992 90.0280 106.6477 27.1663 -84.0333 18.9029 -1812.5893 -1580.9794 -748.5484 -44.4843 -0.9499 38.8265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2022-04-02T00:00:00.000 0 Single Point thifensulfuron_methyl CONF36 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1987.1721206 RMSD=4.994e-09 Dipole=0.249,2.9694363,0.2077634 Quadrupole=9.3991342,-3.7989428,-5.6001915,-10.9839255,2.6403994,-0.3575856 PG=C01[X(C12H13N5O6S2)] 0 -1.7088301519 -1.7564485265 -0.2675082855 0 -3.6901154137 2.0219584919 0.4317844478 0 -2.2917627439 -2.8881666048 0.4455804374 0 -1.5120498587 -1.8492504307 -1.7118417655 0 -1.3912328652 2.8860439325 -1.04637709 0 -0.7722624826 -1.1650721903 2.5345997315 0 -0.3580136359 0.9046185574 -1.3477814084 0 3.3333574947 -0.5433707717 -2.2540044788 0 -0.1675614841 -1.4574467694 0.3390924307 0 1.3449945919 -0.6226726738 1.9233284758 0 3.5023448726 0.1343996115 1.6755888653 0 2.2893524853 -0.6220351259 -0.21490414 0 4.503879038 0.1781352356 -0.4763221009 0 -2.6910724966 -0.3212061853 0.160572716 0 -2.4297414691 0.9937131426 -0.1814542776 0 -3.8861042172 -0.501080564 0.9033808536 0 -4.530193305 0.6855516298 1.1183519453 0 0.0641558553 -1.0928537509 1.6503389599 0 -1.2854337663 1.5585850358 -0.9177534966 0 2.4149684891 -0.3667888353 1.0891110155 0 4.5261632657 0.3884399096 0.8440749964 0 3.3615365527 -0.3285559147 -0.9484174006 0 5.7856706894 0.9177181817 1.448096843 0 -0.311649956 3.5552872849 -1.7447203284 0 2.1241423745 -1.0955628992 -2.8399439921 0 -4.2348349749 -1.4586768214 1.2603587847 0 0.5434932801 -1.1824683299 -0.3552117137 0 -5.4563429061 0.8465188853 1.6522179929 0 5.5631682589 1.5788539122 2.2870127603 0 6.3728022308 0.0766240989 1.8343380988 0 6.385882264 1.4383783938 0.7021577546 0 0.6297972414 3.3951496714 -1.2172442575 0 -0.239021773 3.1812440938 -2.7667759488 0 -0.5798613849 4.6091880074 -1.7397119602 0 1.9071153277 -2.0742430986 -2.4097714597 0 2.3516488424 -1.1923253264 -3.8993085448 0 1.2860426229 -0.4157692377 -2.6897835263 0 1.4948977472 -0.3997068367 2.9016939038