Gaussian 16 GINC-CIBELES2-303 APULGAR Optimization sulfometuron_methyl CONF188 water EM64L-G16RevC.01 26-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 95 95 654 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C15H16N4O5S)] C1[X(C15H16N4O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 348.2492999999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3675,-.0072,-1.7249;-1.196,-1.4425,-1.8585;-1.8209,.7607,-2.8657;-2.0537,-2.7948,1.1852;-.4625,2.7487,-1.1315;-.2991,-1.4186,1.0158;.1168,.5495,-1.2466;1.5967,2.1365,-.4379;3.6705,1.8762,.4753;2.4613,-.0143,-.2622;-2.4678,.3021,-.3691;-2.4993,-.5546,.7342;-3.3714,1.345,-.4925;-3.4641,-.3442,1.7094;-4.3124,1.5554,.5049;-4.3596,.711,1.6002;.3536,1.8664,-.9528;-1.4844,-1.6255,.9707;2.6165,1.2799,-.0646;4.6616,1.0839,.8667;3.444,-.825,.1411;4.5821,-.2999,.7189;5.8656,1.713,1.4789;3.232,-2.2849,-.0555;-1.1898,-3.8901,1.5113;-3.3598,1.9883,-1.3598;-3.5107,-.994,2.5727;-5.0134,2.3727,.4121;-5.0975,.8653,2.3752;1.7644,3.1148,-.2449;5.3887,-.94,1.0468;5.7778,2.7961,1.5097;6.0106,1.3461,2.4958;6.762,1.4501,.9162;4.1066,-2.8627,.2348;2.38,-2.6199,.5391;2.9993,-2.5016,-1.0987;-.4821,-4.0859,.707;-1.8386,-4.7506,1.6399;-.6481,-3.7023,2.4374;.8364,-.1326,-.9402; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3309538/Gau-18145.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3309538/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization sulfometuron_methyl CONF188 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 20 20 21 21 22 23 23 23 24 24 24 25 25 25 2 3 7 11 18 25 17 18 17 41 17 19 30 19 20 19 21 12 13 14 18 15 26 16 27 16 28 29 22 23 22 24 31 32 33 34 35 36 37 38 39 40 1.4516 1.448 1.6559 1.7733 1.3182 1.4325 1.215 1.2041 1.3699 1.0378 1.3723 1.3831 1.0112 1.3259 1.3279 1.3184 1.3363 1.3973 1.3854 1.3878 1.4942 1.3873 1.0798 1.3883 1.0815 1.3839 1.0808 1.0811 1.3939 1.49 1.3802 1.4883 1.0807 1.087 1.0908 1.0906 1.0877 1.0917 1.0905 1.0891 1.0853 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 7 18 1 1 17 17 17 19 19 19 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 5 5 7 4 4 6 8 8 9 9 9 22 10 10 22 20 20 21 20 20 20 32 32 33 21 21 21 35 35 36 4 4 4 38 38 39 1 1 1 1 1 1 4 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 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 3 7 11 7 11 11 25 17 41 41 19 30 30 20 21 12 13 13 14 18 18 15 26 26 16 27 27 16 28 28 15 29 29 7 8 8 6 12 12 9 10 10 22 23 23 22 24 24 21 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 119.266 104.661 108.432 109.2623 108.3972 106.0601 117.0587 122.6933 119.0694 116.6571 130.3326 114.3473 115.1757 116.4215 117.6293 120.7134 117.8976 121.1461 118.5249 123.3048 118.0111 119.5049 120.8599 119.6315 120.5592 119.9853 119.4457 119.9804 119.5326 120.4817 120.2658 119.4977 120.2358 123.3922 121.3768 115.2306 124.8479 111.6068 123.4674 114.6738 118.7336 126.5917 121.2357 118.1809 120.5826 120.1312 116.7739 123.0925 117.9754 120.8824 121.1423 111.5368 110.3884 110.5116 108.6316 108.7331 106.901 111.7972 109.8904 110.589 108.6087 108.7483 107.0687 111.1757 105.8244 111.2045 109.469 109.6145 109.4702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2 2 3 3 11 11 2 2 3 3 7 7 25 25 18 18 18 1 1 41 41 19 19 30 30 17 17 30 30 20 20 19 19 21 21 19 19 1 1 13 13 1 1 12 12 11 11 18 18 11 11 14 14 11 11 26 26 12 12 27 27 13 13 28 28 9 9 23 23 9 9 9 22 22 22 10 10 24 24 10 10 10 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 11 11 11 11 11 11 18 18 25 25 25 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 19 19 21 21 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 24 17 41 17 41 17 41 12 13 12 13 12 13 6 12 38 39 40 5 8 5 8 5 7 5 7 9 10 9 10 8 10 22 23 8 9 22 24 14 18 14 18 15 26 15 26 16 27 16 27 4 6 4 6 16 28 16 28 15 29 15 29 14 29 14 29 21 31 21 31 32 33 34 32 33 34 20 31 20 31 35 36 37 35 36 37 -177.0129 -11.8345 54.1794 -140.6422 -62.468 102.7104 31.9023 -142.4987 162.7388 -11.6622 -80.0333 105.5657 0.7918 -176.0854 -60.7622 -179.5332 61.679 -6.8121 173.4129 -172.3241 7.9009 174.3058 -5.9142 -1.0517 178.7283 -176.1886 3.4819 -0.8622 178.8083 178.9294 -0.7108 -0.34 179.9963 -178.145 1.4821 -1.1707 178.2879 -173.9254 10.7562 0.2922 -175.0261 175.3064 -3.9869 0.9309 -178.3624 -1.2284 179.9207 174.3402 -4.5107 -128.1559 54.9162 56.5031 -120.4248 -1.2261 179.6045 178.076 -1.0934 0.9447 -179.3541 179.8018 -0.497 0.3026 -179.3963 179.4641 -0.2349 0.5427 -179.4966 -179.8016 0.1591 -1.1019 119.7684 -122.185 179.2321 -59.8976 58.149 0.2408 -179.7197 -179.1821 0.8573 175.9821 -63.3429 54.6492 -4.5769 116.0981 -125.9098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 679 A 654 A 1042 679 2496.5522741790 41 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= 654 RedAO= T EigKep= 1.32D-06 NBF= 654 NBsUse= 652 1.00D-06 EigRej= 8.71D-07 NBFU= 652 Berny optimization. local minimum Step number 45 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00054 0.00230 0.00308 0.00516 0.00861 0.01180 0.01318 0.01443 0.01601 0.01817 0.01884 0.02016 0.02039 0.02231 0.02251 0.02262 0.02271 0.02279 0.02287 0.02313 0.02324 0.02460 0.02756 0.02768 0.03470 0.04228 0.05328 0.06575 0.07047 0.07187 0.07418 0.07594 0.08072 0.10309 0.10762 0.10937 0.11675 0.14118 0.15113 0.15308 0.15510 0.15884 0.15987 0.15994 0.15995 0.15999 0.16002 0.16010 0.16024 0.16035 0.16081 0.16207 0.16271 0.17401 0.19970 0.21628 0.21963 0.22414 0.22876 0.23058 0.23646 0.23892 0.24105 0.24595 0.24841 0.25093 0.25206 0.25339 0.25778 0.25976 0.26539 0.27702 0.30357 0.33210 0.33471 0.33538 0.34302 0.34605 0.34737 0.34864 0.34895 0.34918 0.35098 0.35182 0.35434 0.35811 0.35861 0.35880 0.35922 0.36052 0.36205 0.39307 0.39718 0.40329 0.43457 0.43790 0.45706 0.45824 0.46175 0.46954 0.47782 0.47978 0.49230 0.49481 0.50190 0.54919 0.56976 0.59178 0.59887 0.61722 0.62411 0.77929 0.90037 0.94153 0.98408 1.01177 -3.38723717e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.76952 2.76279 3.17694 3.40289 2.51909 2.74697 2.31812 2.29531 2.61574 1.96340 2.60519 2.64262 1.91505 2.51929 2.54026 2.51417 2.54231 2.65582 2.62920 2.63681 2.82890 2.63404 2.04288 2.63443 2.04570 2.62804 2.04649 2.04701 2.63867 2.82791 2.62783 2.82582 2.04391 2.06711 2.06707 2.05986 2.05972 2.06718 2.06729 2.06007 2.05387 2.06020 2.07458 1.81599 1.90839 1.89704 1.88835 1.86924 2.02786 2.14393 2.04061 2.01804 2.28612 1.98302 2.01132 2.02750 2.04640 2.12231 2.04068 2.11743 2.06420 2.15731 2.05927 2.08464 2.09687 2.10161 2.10668 2.07758 2.09875 2.09442 2.08501 2.10369 2.09863 2.08624 2.09832 2.15660 2.11152 2.01496 2.16685 1.95354 2.16181 2.00080 2.06628 2.21606 2.11361 2.04309 2.12648 2.09725 2.03852 2.14742 2.06518 2.10912 2.10888 1.91904 1.91959 1.94607 1.87315 1.90209 1.90231 1.94490 1.91579 1.91868 1.90713 1.90349 1.87234 1.91656 1.83561 1.91694 1.93360 1.92531 1.93394 -3.03230 -0.33019 1.02403 -2.55704 -1.01236 1.68975 0.58113 -2.48160 2.86467 -0.19805 -1.37639 1.84407 0.01571 -3.07962 -1.05981 -3.14102 1.06037 -0.22760 2.92925 -2.93491 0.22194 3.02851 -0.12791 -0.02864 3.09812 -3.07826 0.05509 -0.02220 3.11115 3.11889 -0.01363 -0.00850 3.13733 -3.10265 0.02957 -0.02279 3.11695 -3.04619 0.17158 0.01308 -3.05233 3.07307 -0.05634 0.01011 -3.11930 -0.02588 3.13626 3.04386 -0.07718 -2.32077 0.86693 0.89681 -2.19868 -0.02080 3.13323 3.10857 -0.02059 0.01562 -3.12832 3.13642 -0.00753 0.00818 -3.13104 3.13720 -0.00202 0.01305 -3.12957 -3.13298 0.00759 -1.03373 1.02534 3.13772 2.11212 -2.11199 0.00039 0.00327 -3.13730 -3.13635 0.00627 -3.12652 -1.01140 1.04419 0.01317 2.12828 -2.09932 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00003 -0.00004 0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00009 -0.00003 0.00004 -0.00006 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00008 0.00002 -0.00007 0.00002 -0.00007 -0.00002 -0.00005 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00000 0.00002 0.00009 0.00000 -0.00006 0.00006 -0.00000 0.00013 0.00003 0.00006 -0.00003 -0.00005 0.00005 -0.00013 -0.00004 0.00013 0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00003 0.00005 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00004 0.00006 0.00007 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00014 0.00013 0.00005 0.00004 -0.00008 -0.00002 0.00005 0.00000 0.00007 0.00014 -0.00006 -0.00006 -0.00005 -0.00004 0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00002 -0.00003 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00009 -0.00003 0.00004 -0.00007 0.00004 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00018 0.00003 0.00018 0.00003 0.00017 0.00002 -0.00005 -0.00008 -0.00003 -0.00007 -0.00003 -0.00006 -0.00004 -0.00002 0.00002 0.00002 0.00002 -0.00023 -0.00024 -0.00009 -0.00009 0.00012 0.00012 -0.00005 -0.00004 0.00003 -0.00001 0.00020 0.00016 -0.00004 0.00000 -0.00010 -0.00009 0.00012 0.00007 -0.00005 -0.00002 -0.00002 0.00000 0.00002 0.00004 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00026 0.00028 0.00028 0.00030 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00013 0.00012 0.00011 0.00010 -0.00019 -0.00013 -0.00004 -0.00017 -0.00011 -0.00003 -0.00005 -0.00004 -0.00007 -0.00007 0.00031 0.00031 0.00033 0.00033 0.00034 0.00036 2.76954 2.76281 3.17694 3.40288 2.51907 2.74700 2.31812 2.29532 2.61574 1.96341 2.60519 2.64261 1.91505 2.51931 2.54024 2.51414 2.54233 2.65582 2.62920 2.63681 2.82889 2.63405 2.04288 2.63443 2.04571 2.62804 2.04649 2.04701 2.63869 2.82792 2.62781 2.82582 2.04391 2.06712 2.06705 2.05986 2.05972 2.06718 2.06729 2.06007 2.05387 2.06020 2.07458 1.81598 1.90839 1.89704 1.88836 1.86923 2.02786 2.14391 2.04060 2.01802 2.28611 1.98303 2.01133 2.02750 2.04641 2.12228 2.04070 2.11745 2.06420 2.15729 2.05928 2.08463 2.09688 2.10161 2.10667 2.07758 2.09875 2.09442 2.08500 2.10369 2.09864 2.08623 2.09831 2.15660 2.11151 2.01497 2.16687 1.95355 2.16178 2.00081 2.06628 2.21606 2.11361 2.04311 2.12646 2.09724 2.03851 2.14744 2.06519 2.10911 2.10889 1.91898 1.91968 1.94604 1.87319 1.90202 1.90235 1.94490 1.91580 1.91868 1.90713 1.90348 1.87235 1.91654 1.83561 1.91693 1.93361 1.92533 1.93394 -3.03212 -0.33016 1.02421 -2.55701 -1.01219 1.68977 0.58108 -2.48168 2.86464 -0.19812 -1.37642 1.84401 0.01567 -3.07964 -1.05979 -3.14100 1.06039 -0.22783 2.92902 -2.93500 0.22185 3.02863 -0.12778 -0.02869 3.09808 -3.07823 0.05508 -0.02200 3.11131 3.11884 -0.01363 -0.00860 3.13724 -3.10252 0.02964 -0.02284 3.11693 -3.04621 0.17159 0.01310 -3.05229 3.07309 -0.05631 0.01009 -3.11930 -0.02590 3.13624 3.04383 -0.07722 -2.32050 0.86721 0.89709 -2.19838 -0.02080 3.13322 3.10856 -0.02060 0.01562 -3.12832 3.13642 -0.00752 0.00819 -3.13103 3.13722 -0.00201 0.01317 -3.12945 -3.13287 0.00769 -1.03392 1.02522 3.13768 2.11195 -2.11210 0.00037 0.00322 -3.13734 -3.13642 0.00620 -3.12621 -1.01108 1.04451 0.01350 2.12862 -2.09896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001243 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.062515e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 20 20 21 21 22 23 23 23 24 24 24 25 25 25 2 3 7 11 18 25 17 18 17 41 17 19 30 19 20 19 21 12 13 14 18 15 26 16 27 16 28 29 22 23 22 24 31 32 33 34 35 36 37 38 39 40 1.4656 1.462 1.6812 1.8007 1.333 1.4536 1.2267 1.2146 1.3842 1.039 1.3786 1.3984 1.0134 1.3331 1.3442 1.3304 1.3453 1.4054 1.3913 1.3953 1.497 1.3939 1.081 1.3941 1.0825 1.3907 1.083 1.0832 1.3963 1.4965 1.3906 1.4954 1.0816 1.0939 1.0938 1.09 1.09 1.0939 1.094 1.0901 1.0869 1.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 7 18 1 1 17 17 17 19 19 19 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 5 5 7 4 4 6 8 8 9 9 9 22 10 10 22 20 20 21 20 20 20 32 32 33 21 21 21 35 35 36 4 4 4 38 38 39 1 1 1 1 1 1 4 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 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 3 7 11 7 11 11 25 17 41 41 19 30 30 20 21 12 13 13 14 18 18 15 26 26 16 27 27 16 28 28 15 29 29 7 8 8 6 12 12 9 10 10 22 23 23 22 24 24 21 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.8645 104.0485 109.3425 108.6924 108.1944 107.0996 116.1877 122.8383 116.9184 115.6252 130.9852 113.6186 115.2401 116.1673 117.2503 121.5992 116.9223 121.32 118.27 123.6047 117.9872 119.4411 120.1419 120.4133 120.7039 119.0363 120.2493 120.0015 119.462 120.5326 120.2427 119.5325 120.2247 123.5641 120.9811 115.4489 124.1512 111.9294 123.8627 114.6377 118.3893 126.9711 121.101 117.0605 121.8381 120.1633 116.7988 123.0378 118.3263 120.8437 120.8299 109.9528 109.9846 111.5014 107.3237 108.9817 108.9943 111.4347 109.7669 109.9325 109.2705 109.0619 107.2771 109.8107 105.173 109.8324 110.787 110.3123 110.8064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2 2 3 3 11 11 2 2 3 3 7 7 25 25 18 18 18 1 1 41 41 19 19 30 30 17 17 30 30 20 20 19 19 21 21 19 19 1 1 13 13 1 1 12 12 11 11 18 18 11 11 14 14 11 11 26 26 12 12 27 27 13 13 28 28 9 9 23 23 9 9 9 22 22 22 10 10 24 24 10 10 10 22 22 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 11 11 11 11 11 11 18 18 25 25 25 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 19 19 21 21 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 17 41 17 41 17 41 12 13 12 13 12 13 6 12 38 39 40 5 8 5 8 5 7 5 7 9 10 9 10 8 10 22 23 8 9 22 24 14 18 14 18 15 26 15 26 16 27 16 27 4 6 4 6 16 28 16 28 15 29 15 29 14 29 14 29 21 31 21 31 32 33 34 32 33 34 20 31 20 31 35 36 37 35 36 -173.738 -18.9185 58.6729 -146.5076 -58.0039 96.8157 33.2961 -142.1851 164.1337 -11.3474 -78.8613 105.6576 0.9003 -176.4493 -60.7227 -179.9671 60.7545 -13.0402 167.8339 -168.1579 12.7163 173.5211 -7.3286 -1.6411 177.5093 -176.3713 3.1565 -1.2719 178.2559 178.699 -0.7809 -0.4868 179.7555 -177.7685 1.6942 -1.3057 178.5881 -174.5339 9.8311 0.7493 -174.8858 176.0739 -3.2279 0.5793 -178.7225 -1.483 179.6943 174.4005 -4.4222 -132.97 49.6714 51.3834 -125.9752 -1.1919 179.5207 178.1079 -1.1795 0.8951 -179.2397 179.7036 -0.4312 0.4689 -179.3954 179.7485 -0.1157 0.7475 -179.3113 -179.5065 0.4347 -59.2286 58.7478 179.7783 121.0157 -121.008 0.0226 0.1874 -179.7538 -179.6996 0.3592 -179.1361 -57.9488 59.8274 0.7544 121.9417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0463725464 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2492999999998 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10.010833 6.266272 4.763262 6.147960 1.791830 0.000000 5.652509 4.992361 7.091941 2.092117 7.319596 2.678233 5.686223 6.714261 7.063676 5.344775 5.220972 4.027944 6.449942 4.452593 6.707384 5.841211 6.514121 2.664730 6.248824 7.032365 5.286183 6.201258 8.221210 4.681422 1.090213 7.361249 3.944420 7.766060 6.395649 7.516131 6.499029 9.128681 8.305782 8.356898 5.079681 3.601412 5.242841 1.789444 1.792099 0.000000 2.342506 2.583435 3.432333 4.509431 3.178925 2.532155 1.038985 2.457077 3.796528 1.807452 3.374433 3.742148 4.480364 5.047920 5.607284 5.842484 2.058985 3.347285 2.471550 4.462452 2.963404 4.161901 5.940109 3.402602 4.950111 4.710956 5.635492 6.507213 6.868779 3.459797 5.094266 6.336082 6.316069 6.543552 4.483157 3.254640 3.342993 4.524619 5.978959 5.065826 0.000000 C15H16N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2492999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.572,-.7993,1.4744;-1.5258,.4502,2.2389;-2.0637,-2.01,2.13;-2.2319,2.9782,-.2783;-.3294,-3.0051,-.1572;-.3928,1.6791,-.2623;.023,-1.0503,1.0059;1.6881,-1.984,-.3402;3.7747,-1.1983,-.9023;2.3532,.0996,.5032;-2.5313,-.5442,-.028;-2.5304,.6891,-.7018;-3.3493,-1.5921,-.4386;-3.3869,.8473,-1.7919;-4.1766,-1.4214,-1.5474;-4.198,-.2034,-2.2181;.4022,-2.0693,.1494;-1.595,1.8112,-.3748;2.6461,-.9711,-.2302;4.7067,-.2315,-.8399;3.2726,1.0803,.556;4.4821,.9411,-.1158;5.984,-.4683,-1.5827;2.9195,2.293,1.3565;-1.399,4.146,-.0421;-3.3499,-2.5258,.1061;-3.3999,1.7939,-2.3169;-4.8077,-2.2394,-1.872;-4.8468,-.0637,-3.0743;1.9499,-2.7639,-.9319;5.2305,1.721,-.0775;6.4694,-1.3754,-1.211;5.7755,-.6226,-2.6453;6.6708,.3712,-1.4742;3.717,3.0355,1.3276;1.9984,2.7373,.9684;2.7312,2.0114,2.3967;-.8629,4.0329,.9003;-2.0902,4.9834,.0055;-.6953,4.271,-.8653;.6563,-.227,1.033; 0.3180125 0.1447918 0.1237564 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= 671 671 671 671 671 MxSgAt= 41 MxSgA2= 41. 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= 654 RedAO= T EigKep= 1.35D-06 NBF= 654 NBsUse= 652 1.00D-06 EigRej= 9.21D-07 NBFU= 652 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= 672 672 672 672 672 MxSgAt= 41 MxSgA2= 41. 1 1.84635432e+00 3.09194059e+00 -2.77202015e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002877766 0.002919675 0.006242540 0.003544633 -0.016341911 -0.003312092 -0.004730151 0.007504238 -0.013939492 -0.009404685 -0.005314157 0.000431394 -0.011608904 0.015116121 -0.001966408 0.018282673 0.001552092 0.001042782 0.004645113 -0.004171718 -0.003471110 -0.001253962 0.005870441 -0.000218291 0.000510878 0.012397497 0.001332182 -0.008436384 -0.004769159 -0.004349671 -0.002907760 0.000485205 0.000796568 0.001676771 -0.001985733 0.001525597 -0.001435078 0.004530926 -0.003409799 -0.001735507 -0.001700154 0.004921886 -0.002870753 0.003636946 -0.000322971 -0.003153691 0.000338324 0.003400981 0.007453146 -0.004466505 0.002004467 -0.010653670 0.006830102 -0.001150919 -0.000425429 -0.000076971 -0.000417990 0.007794726 -0.002737882 0.003414856 0.003923468 -0.006737569 0.001129782 0.003769000 -0.002368272 0.001499313 0.003273323 0.002334708 0.001652186 -0.000000902 -0.004447504 -0.000181485 0.006160747 -0.011129155 0.002745090 0.001343956 -0.000360515 -0.001410526 0.001225527 -0.001603881 0.000094059 -0.000930630 0.001281650 -0.000208598 -0.001107543 0.000227909 0.001142122 -0.000604230 0.001913499 0.000134936 0.000667191 -0.000468402 0.000296038 -0.000735782 0.001811277 -0.000272504 -0.000028225 -0.001252786 0.001991170 0.001601351 -0.001042171 -0.001415767 0.001686598 -0.000347105 0.000760469 -0.001773984 -0.000114108 0.000983574 -0.000608146 0.000328121 -0.002037608 0.000406947 0.001957936 -0.001844061 -0.001961651 -0.000599727 -0.000040631 0.000149548 0.002651585 0.000962576 0.001129239 -0.001652866 0.001465354 0.018282673 0.004604062 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1574.96989173637 -1574.96989248002 -0.000000743651 -1574.96989248505 -0.000000005029 -1574.96989248772 -0.000000002672 -1574.96989248821 -0.000000000491 -1574.96989248826 -0.000000000049 -1574.96989248834 -0.000000000082 -1574.96989248820 0.000000000140 -1574.96989249 8 1.569755110305e+03 -8.657195199996e+03 3.032075696681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245787093 LenY= 4245325373 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) PT446674.200S 2022-03-26T05:42:40.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.581080 -0.280775 -0.200249 -0.026505 -0.405148 -0.219364 -0.569794 -0.495447 -0.110056 -0.174230 0.044473 0.539768 -0.002810 -0.057564 -0.412963 -0.362202 0.342409 -0.699154 -0.172629 0.412623 0.556410 -0.482063 -0.498360 -0.646354 -0.218038 0.200874 0.185930 0.181535 0.182852 0.412806 0.169444 0.169100 0.192815 0.193064 0.174692 0.190617 0.189297 0.190041 0.183470 0.190469 0.549937 -0.00000 -89.10067 -19.18815 -19.14704 -19.14693 -19.13412 -19.12227 -14.37230 -14.37068 -14.32930 -14.32519 -10.34217 -10.32939 -10.29979 -10.24236 -10.24084 -10.23921 -10.22656 -10.22250 -10.20638 -10.20165 -10.19784 -10.19671 -10.18119 -10.16708 -10.16658 -8.16141 -6.12454 -6.12390 -6.12222 -1.15393 -1.13012 -1.08878 -1.04399 -1.03984 -1.02582 -0.95954 -0.93474 -0.91302 -0.89665 -0.81268 -0.80082 -0.79559 -0.75496 -0.73837 -0.72010 -0.71058 -0.68221 -0.65745 -0.64589 -0.62196 -0.61219 -0.58671 -0.57235 -0.56708 -0.55148 -0.54365 -0.52479 -0.51290 -0.50822 -0.50076 -0.49086 -0.49078 -0.48491 -0.48233 -0.47204 -0.46408 -0.45918 -0.45327 -0.43443 -0.42435 -0.42028 -0.41658 -0.40979 -0.40561 -0.40265 -0.39601 -0.39489 -0.38250 -0.38121 -0.37987 -0.37303 -0.36007 -0.34844 -0.34369 -0.33352 -0.33084 -0.32672 -0.32469 -0.31282 -0.31036 -0.30564 -0.28732 -0.28151 -0.27727 -0.25995 -0.07381 -0.05323 -0.04540 -0.04003 -0.00370 0.00211 0.00934 0.01198 0.01518 0.02109 0.02661 0.02944 0.03345 0.03518 0.03997 0.04345 0.04611 0.04969 0.05112 0.05346 0.05837 0.06184 0.06515 0.06921 0.07227 0.07504 0.07776 0.08169 0.08271 0.08628 0.08785 0.09080 0.09603 0.10049 0.10276 0.10362 0.10979 0.11325 0.11727 0.12088 0.12411 0.12572 0.12966 0.13191 0.13527 0.13662 0.13887 0.14711 0.14844 0.15051 0.15357 0.15699 0.16013 0.16751 0.16879 0.17062 0.17402 0.17644 0.17923 0.18232 0.18494 0.18900 0.19243 0.19461 0.19932 0.19999 0.20234 0.20565 0.20649 0.21160 0.21234 0.21377 0.21389 0.21887 0.21973 0.22268 0.22703 0.22866 0.23105 0.23341 0.23508 0.23864 0.24332 0.24463 0.24494 0.24773 0.25033 0.25477 0.25943 0.26139 0.26636 0.26757 0.26898 0.27128 0.27588 0.27952 0.28125 0.28512 0.28699 0.29323 0.29442 0.30011 0.30076 0.30226 0.30651 0.30881 0.31177 0.31689 0.32023 0.32141 0.32893 0.33156 0.33360 0.33865 0.34123 0.34331 0.34805 0.35067 0.35146 0.35629 0.35952 0.36368 0.36773 0.37101 0.37545 0.37991 0.38694 0.38924 0.39161 0.39391 0.39980 0.40796 0.40907 0.41965 0.42149 0.42697 0.42942 0.43302 0.44049 0.44679 0.45545 0.46006 0.46841 0.47417 0.47831 0.48640 0.49015 0.49422 0.49676 0.50087 0.51070 0.52042 0.52153 0.52868 0.54080 0.54666 0.54930 0.56102 0.56360 0.56569 0.57236 0.57924 0.58457 0.59340 0.59836 0.59980 0.60479 0.61110 0.61471 0.62611 0.62860 0.63516 0.64263 0.64717 0.64769 0.65325 0.65794 0.66561 0.67149 0.67742 0.68449 0.69040 0.69183 0.69874 0.70599 0.70872 0.71093 0.71999 0.72037 0.72529 0.72703 0.73561 0.74021 0.74962 0.75208 0.75479 0.76300 0.77335 0.77990 0.78333 0.80047 0.80541 0.81200 0.81336 0.81926 0.83430 0.83875 0.84593 0.84709 0.86466 0.86662 0.87130 0.88225 0.89169 0.89777 0.90341 0.91272 0.92377 0.92608 0.93335 0.93464 0.94100 0.94760 0.95207 0.96702 0.96770 0.97228 0.97895 0.98956 0.99179 0.99841 1.00621 1.01181 1.01845 1.02349 1.03201 1.03649 1.05101 1.05904 1.06340 1.07063 1.07906 1.09247 1.09839 1.10505 1.11356 1.11786 1.13270 1.13499 1.14347 1.16707 1.17470 1.18068 1.18999 1.19133 1.19539 1.21037 1.21878 1.22426 1.22928 1.24068 1.24527 1.25786 1.26160 1.26216 1.26963 1.27361 1.28063 1.29671 1.31062 1.31752 1.32959 1.34535 1.36109 1.37033 1.37236 1.38196 1.39416 1.39972 1.41223 1.41680 1.43221 1.44488 1.45394 1.45586 1.46116 1.48897 1.49552 1.50112 1.50760 1.51013 1.52147 1.53335 1.54096 1.54808 1.55161 1.56431 1.56638 1.57265 1.57898 1.58155 1.59226 1.60394 1.61065 1.61882 1.62151 1.62578 1.64946 1.65885 1.66880 1.67628 1.68022 1.68082 1.69342 1.69446 1.70549 1.71420 1.71615 1.72773 1.73797 1.74094 1.75618 1.75731 1.76671 1.77518 1.79562 1.79769 1.80418 1.81569 1.82207 1.82907 1.83802 1.84182 1.85278 1.86026 1.87048 1.89143 1.89791 1.90582 1.92272 1.92980 1.94933 1.95082 1.95225 1.95940 1.96766 1.97830 1.99126 2.00872 2.02003 2.02592 2.03552 2.05072 2.05900 2.06441 2.06912 2.07965 2.09398 2.11279 2.12733 2.13537 2.13993 2.16736 2.17369 2.18611 2.20082 2.20569 2.22122 2.23823 2.25840 2.27508 2.28891 2.30771 2.32267 2.33572 2.34663 2.35892 2.37200 2.38100 2.40463 2.40810 2.41776 2.42702 2.44789 2.46541 2.47429 2.48652 2.49615 2.50994 2.51357 2.53656 2.54052 2.54580 2.55505 2.56488 2.56623 2.57434 2.57803 2.58903 2.59285 2.60741 2.63288 2.65395 2.66299 2.67169 2.68208 2.69765 2.70060 2.70257 2.71860 2.73472 2.74002 2.74698 2.75694 2.76518 2.76901 2.77353 2.78244 2.79224 2.80400 2.80611 2.81404 2.81754 2.82324 2.83013 2.84323 2.85300 2.85643 2.86430 2.86872 2.88143 2.88547 2.89649 2.90262 2.91322 2.92223 2.92396 2.93958 2.94493 2.94892 2.95658 2.96304 2.97651 3.00080 3.01105 3.02241 3.02761 3.04192 3.04636 3.05845 3.07895 3.10023 3.10168 3.11354 3.13265 3.16335 3.20772 3.21747 3.22687 3.23614 3.28136 3.30080 3.32247 3.33082 3.34087 3.37617 3.38956 3.41273 3.43005 3.44847 3.48810 3.52760 3.53558 3.54699 3.55346 3.57414 3.58251 3.60495 3.60548 3.69937 3.71101 3.72900 3.78828 3.79836 3.80494 3.82449 3.83898 3.84480 3.85562 3.90191 3.90790 3.92576 3.95516 3.97328 4.01013 4.01111 4.02654 4.05548 4.07701 4.13417 4.16158 4.25161 4.29185 4.36958 4.38169 4.43696 4.56476 4.68284 4.75328 4.82684 4.97436 5.01290 5.05421 5.07096 5.08291 5.09095 5.13015 5.13918 5.16260 5.20640 5.25570 5.31643 5.32223 5.33202 5.35565 5.61196 5.80799 5.89044 8.19892 17.37994 17.42271 17.58144 23.56707 23.74334 23.83120 23.84921 23.89243 23.91785 23.92155 23.93803 23.94509 23.97131 24.01769 24.04739 24.07003 24.10577 24.16908 35.53222 35.59784 35.68041 35.72129 49.87307 49.89504 49.92481 50.00016 50.02138 189.31410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.435923 -0.287959 -0.212557 -0.051768 -0.402225 -0.238998 -0.475771 -0.464677 -0.128573 -0.155253 0.108260 0.624079 -0.001389 -0.094538 -0.402875 -0.370505 0.308328 -0.665418 -0.144666 0.494282 0.459599 -0.564816 -0.464507 -0.620494 -0.213293 0.203869 0.189436 0.184906 0.185659 0.408846 0.171650 0.181464 0.181810 0.174428 0.176007 0.189971 0.194269 0.191918 0.186335 0.192612 0.516635 -0.00000 1.86653262e+00 3.27630897e+00 -2.93530510e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7443 8.3275 -7.4608 12.1458 -105.2244 -145.2343 -157.3460 2.8602 21.4558 5.5357 30.7105 -9.2994 -21.4111 2.8602 21.4558 5.5357 99.7654 149.2913 -41.9479 2.3292 21.2899 -96.7275 -1.3046 21.6110 -13.7425 -5.5075 -6678.6811 -2621.0237 -1451.7954 298.0135 130.5663 -128.9005 40.4429 128.6320 9.0902 -1687.0223 -1432.6030 -737.8148 60.4652 73.0515 -32.7317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1574.9698925 2.258E-9 5.132E-6 25.6801543,-6.6659898,-19.0141645,-5.3356,-11.0192259,-2.1386129 C01 [X(C15H16N4O5S1)] 1.7854132 -1.6468261 4.1151457 0.000000109 -0.000007778 0.000012452 0.000000454 -0.000006956 0.000001876 -0.000003982 0.000001540 -0.000009794 0.000001459 0.000010088 0.000000960 0.000002458 -0.000005030 -0.000005390 0.000003121 0.000003157 0.000001191 0.000001119 -0.000007074 -0.000002191 -0.000001097 -0.000002171 0.000001495 0.000010963 -0.000000348 0.000007592 -0.000002833 0.000016711 0.000001325 0.000001366 -0.000003730 -0.000002140 0.000002993 -0.000000804 0.000001977 0.000000543 -0.000000030 -0.000002554 0.000000134 0.000002877 0.000000908 -0.000000489 -0.000000472 -0.000001715 0.000000201 0.000001655 -0.000001149 -0.000002903 0.000003559 -0.000001980 -0.000007462 -0.000006593 0.000004133 -0.000008682 -0.000016251 -0.000016900 -0.000001851 0.000009371 -0.000011330 0.000009990 -0.000003319 0.000004675 -0.000005536 -0.000005704 -0.000002804 -0.000010140 0.000006566 0.000012199 -0.000002061 0.000000668 0.000000556 0.000004767 -0.000001986 0.000006326 -0.000000747 -0.000003128 -0.000002612 0.000000639 0.000002577 0.000002088 -0.000000396 -0.000000462 -0.000002960 0.000000294 0.000002574 -0.000000684 -0.000000324 -0.000001191 -0.000005571 -0.000000517 0.000002257 0.000002332 0.000002138 -0.000000652 -0.000007918 0.000002965 0.000004442 -0.000007362 0.000003136 0.000002854 -0.000008348 -0.000000106 -0.000000045 0.000004261 0.000000782 -0.000000081 0.000003971 0.000000713 -0.000002295 0.000003449 -0.000000441 0.000000957 0.000006389 0.000000532 0.000002301 0.000007572 -0.000000398 0.000003263 0.000005414 -0.000000912 -0.000001317 0.000000262 348.2492999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4159,.0306,-1.8002;-1.2183,-1.4089,-1.9915;-1.9196,.8284,-2.917;-1.9969,-2.786,1.2831;-.476,2.811,-1.124;-.2509,-1.4295,.8569;.1083,.599,-1.3762;1.576,2.1456,-.422;3.6459,1.8521,.5354;2.449,-.027,-.3114;-2.4948,.3015,-.3841;-2.4791,-.5571,.7285;-3.413,1.3422,-.4816;-3.423,-.3514,1.7353;-4.3288,1.5467,.549;-4.336,.6988,1.6513;.3393,1.9056,-.9819;-1.4475,-1.6211,.9394;2.6025,1.2695,-.0556;4.6392,1.0345,.9251;3.4298,-.8548,.0921;4.5591,-.3448,.7231;5.8229,1.6682,1.5859;3.2319,-2.3134,-.1715;-1.0728,-3.8657,1.5891;-3.4215,1.9785,-1.3556;-3.4254,-1.0085,2.5955;-5.0386,2.3615,.4771;-5.0526,.8485,2.4498;1.7305,3.1175,-.1803;5.3559,-1.0001,1.0483;6.2825,2.3955,.9103;5.5055,2.2105,2.4812;6.5689,.9249,1.8672;4.0687,-2.903,.203;2.3083,-2.6537,.3058;3.1252,-2.4871,-1.2463;-.4583,-4.0847,.7157;-1.7017,-4.7155,1.8411;-.4435,-3.5855,2.4341;.7925,-.1023,-1.0304; Gaussian 16 GINC-CIBELES2-303 APULGAR Optimization sulfometuron_methyl CONF188 water EM64L-G16RevC.01 117 C1[X(C15H16N4O5S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2492999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4159,.0306,-1.8002;-1.2183,-1.4089,-1.9915;-1.9196,.8284,-2.917;-1.9969,-2.786,1.2831;-.476,2.811,-1.124;-.2509,-1.4295,.8569;.1083,.599,-1.3762;1.576,2.1456,-.422;3.6459,1.8521,.5354;2.449,-.0271,-.3114;-2.4948,.3015,-.3841;-2.4791,-.5571,.7285;-3.413,1.3422,-.4816;-3.423,-.3514,1.7353;-4.3288,1.5467,.549;-4.336,.6988,1.6513;.3393,1.9056,-.9819;-1.4475,-1.6211,.9394;2.6025,1.2695,-.0556;4.6392,1.0345,.9251;3.4298,-.8548,.0921;4.5591,-.3448,.7231;5.8229,1.6682,1.5859;3.2319,-2.3134,-.1715;-1.0728,-3.8657,1.5891;-3.4215,1.9785,-1.3556;-3.4254,-1.0085,2.5955;-5.0386,2.3615,.4771;-5.0526,.8485,2.4498;1.7305,3.1175,-.1803;5.3559,-1.0001,1.0483;6.2825,2.3955,.9103;5.5055,2.2105,2.4812;6.5689,.9249,1.8672;4.0687,-2.903,.203;2.3083,-2.6537,.3058;3.1252,-2.4871,-1.2463;-.4583,-4.0847,.7157;-1.7017,-4.7155,1.8411;-.4435,-3.5855,2.4341;.7925,-.1023,-1.0304; Optimization sulfometuron_methyl CONF188 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/sulfometuron_methyl/water/CONF188/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 20 20 21 21 22 23 23 23 24 24 24 25 25 25 2 3 7 11 18 25 17 18 17 41 17 19 30 19 20 19 21 12 13 14 18 15 26 16 27 16 28 29 22 23 22 24 31 32 33 34 35 36 37 38 39 40 1.4656 1.462 1.6812 1.8007 1.333 1.4536 1.2267 1.2146 1.3842 1.039 1.3786 1.3984 1.0134 1.3331 1.3442 1.3304 1.3453 1.4054 1.3913 1.3953 1.497 1.3939 1.081 1.3941 1.0825 1.3907 1.083 1.0832 1.3963 1.4965 1.3906 1.4954 1.0816 1.0939 1.0938 1.09 1.09 1.0939 1.094 1.0901 1.0869 1.0902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 7 18 1 1 17 17 17 19 19 19 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 5 5 7 4 4 6 8 8 9 9 9 22 10 10 22 20 20 21 20 20 20 32 32 33 21 21 21 35 35 36 4 4 4 38 38 39 1 1 1 1 1 1 4 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 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 3 7 11 7 11 11 25 17 41 41 19 30 30 20 21 12 13 13 14 18 18 15 26 26 16 27 27 16 28 28 15 29 29 7 8 8 6 12 12 9 10 10 22 23 23 22 24 24 21 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.8645 104.0485 109.3425 108.6924 108.1944 107.0996 116.1877 122.8383 116.9184 115.6252 130.9852 113.6186 115.2401 116.1673 117.2503 121.5992 116.9223 121.32 118.27 123.6047 117.9872 119.4411 120.1419 120.4133 120.7039 119.0363 120.2493 120.0015 119.462 120.5326 120.2427 119.5325 120.2247 123.5641 120.9811 115.4489 124.1512 111.9294 123.8627 114.6377 118.3893 126.9711 121.101 117.0605 121.8381 120.1633 116.7988 123.0378 118.3263 120.8437 120.8299 109.9528 109.9846 111.5014 107.3237 108.9817 108.9943 111.4347 109.7669 109.9325 109.2705 109.0619 107.2771 109.8107 105.173 109.8324 110.787 110.3123 110.8064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2 2 3 3 11 11 2 2 3 3 7 7 25 25 18 18 18 1 1 41 41 19 19 30 30 17 17 30 30 20 20 19 19 21 21 19 19 1 1 13 13 1 1 12 12 11 11 18 18 11 11 14 14 11 11 26 26 12 12 27 27 13 13 28 28 9 9 23 23 9 9 9 22 22 22 10 10 24 24 10 10 10 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 11 11 11 11 11 11 18 18 25 25 25 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 19 19 21 21 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 24 17 41 17 41 17 41 12 13 12 13 12 13 6 12 38 39 40 5 8 5 8 5 7 5 7 9 10 9 10 8 10 22 23 8 9 22 24 14 18 14 18 15 26 15 26 16 27 16 27 4 6 4 6 16 28 16 28 15 29 15 29 14 29 14 29 21 31 21 31 32 33 34 32 33 34 20 31 20 31 35 36 37 35 36 37 -173.738 -18.9185 58.6729 -146.5076 -58.0039 96.8157 33.2961 -142.1851 164.1337 -11.3474 -78.8613 105.6576 0.9003 -176.4493 -60.7227 -179.9671 60.7545 -13.0402 167.8339 -168.1579 12.7163 173.5211 -7.3286 -1.6411 177.5093 -176.3713 3.1565 -1.2719 178.2559 178.699 -0.7809 -0.4868 179.7555 -177.7685 1.6942 -1.3057 178.5881 -174.5339 9.8311 0.7493 -174.8858 176.0739 -3.2279 0.5793 -178.7225 -1.483 179.6943 174.4005 -4.4222 -132.97 49.6714 51.3834 -125.9752 -1.1919 179.5207 178.1079 -1.1795 0.8951 -179.2397 179.7036 -0.4312 0.4689 -179.3954 179.7485 -0.1157 0.7475 -179.3113 -179.5065 0.4347 -59.2286 58.7478 179.7783 121.0157 -121.008 0.0226 0.1874 -179.7538 -179.6996 0.3592 -179.1361 -57.9488 59.8274 0.7544 121.9417 -120.282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00045 0.00214 0.00261 0.00412 0.00450 0.00557 0.00707 0.00836 0.01181 0.01333 0.01388 0.01694 0.01780 0.01965 0.02013 0.02165 0.02295 0.02395 0.02445 0.02551 0.02602 0.02717 0.02742 0.02807 0.03085 0.04740 0.05334 0.05347 0.05596 0.05597 0.05818 0.06819 0.07227 0.08148 0.08226 0.10629 0.10869 0.11117 0.11436 0.11542 0.11802 0.12106 0.12182 0.12268 0.12328 0.12425 0.12490 0.14072 0.14234 0.14648 0.14750 0.14832 0.15855 0.17124 0.17275 0.17862 0.18467 0.18545 0.18725 0.18971 0.19124 0.19337 0.20087 0.21112 0.21454 0.22068 0.22436 0.23106 0.23349 0.23922 0.24208 0.25244 0.26445 0.27778 0.29300 0.31084 0.31864 0.32170 0.32600 0.33284 0.33297 0.33650 0.33930 0.34121 0.34163 0.34450 0.34643 0.34674 0.35002 0.35343 0.35772 0.35905 0.36104 0.36291 0.36439 0.36662 0.37641 0.38812 0.41905 0.42745 0.45028 0.45263 0.45616 0.45717 0.45831 0.46053 0.50167 0.51123 0.52294 0.55113 0.56368 0.57163 0.57673 0.76197 0.81331 0.87506 Angle between quadratic step and forces= 79.67 degrees. 1 2 0.00043565 0.00000009 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.76952 2.76279 3.17694 3.40289 2.51909 2.74697 2.31812 2.29531 2.61574 1.96340 2.60519 2.64262 1.91505 2.51929 2.54026 2.51417 2.54231 2.65582 2.62920 2.63681 2.82890 2.63404 2.04288 2.63443 2.04570 2.62804 2.04649 2.04701 2.63867 2.82791 2.62783 2.82582 2.04391 2.06711 2.06707 2.05986 2.05972 2.06718 2.06729 2.06007 2.05387 2.06020 2.07458 1.81599 1.90839 1.89704 1.88835 1.86924 2.02786 2.14393 2.04061 2.01804 2.28612 1.98302 2.01132 2.02750 2.04640 2.12231 2.04068 2.11743 2.06420 2.15731 2.05927 2.08464 2.09687 2.10161 2.10668 2.07758 2.09875 2.09442 2.08501 2.10369 2.09863 2.08624 2.09832 2.15660 2.11152 2.01496 2.16685 1.95354 2.16181 2.00080 2.06628 2.21606 2.11361 2.04309 2.12648 2.09725 2.03852 2.14742 2.06518 2.10912 2.10888 1.91904 1.91959 1.94607 1.87315 1.90209 1.90231 1.94490 1.91579 1.91868 1.90713 1.90349 1.87234 1.91656 1.83561 1.91694 1.93360 1.92531 1.93394 -3.03230 -0.33019 1.02403 -2.55704 -1.01236 1.68975 0.58113 -2.48160 2.86467 -0.19805 -1.37639 1.84407 0.01571 -3.07962 -1.05981 -3.14102 1.06037 -0.22760 2.92925 -2.93491 0.22194 3.02851 -0.12791 -0.02864 3.09812 -3.07826 0.05509 -0.02220 3.11115 3.11889 -0.01363 -0.00850 3.13733 -3.10265 0.02957 -0.02279 3.11695 -3.04619 0.17158 0.01308 -3.05233 3.07307 -0.05634 0.01011 -3.11930 -0.02588 3.13626 3.04386 -0.07718 -2.32077 0.86693 0.89681 -2.19868 -0.02080 3.13323 3.10857 -0.02059 0.01562 -3.12832 3.13642 -0.00753 0.00818 -3.13104 3.13720 -0.00202 0.01305 -3.12957 -3.13298 0.00759 -1.03373 1.02534 3.13772 2.11212 -2.11199 0.00039 0.00327 -3.13730 -3.13635 0.00627 -3.12652 -1.01140 1.04419 0.01317 2.12828 -2.09932 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00004 -0.00003 -0.00005 0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00006 0.00008 -0.00001 0.00002 -0.00008 0.00006 -0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00021 0.00001 0.00020 0.00000 0.00020 0.00000 0.00002 -0.00004 0.00003 -0.00003 0.00003 -0.00004 -0.00001 -0.00002 0.00002 0.00002 0.00003 -0.00029 -0.00031 -0.00009 -0.00011 0.00010 0.00012 0.00001 0.00002 0.00012 0.00008 0.00022 0.00018 -0.00005 -0.00000 -0.00008 -0.00008 0.00011 0.00006 -0.00003 0.00001 -0.00007 -0.00009 0.00000 -0.00002 0.00005 0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00029 0.00029 0.00027 0.00026 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00011 0.00010 0.00011 0.00011 -0.00028 -0.00025 -0.00013 -0.00028 -0.00025 -0.00013 -0.00005 -0.00004 -0.00009 -0.00009 0.00050 0.00052 0.00054 0.00054 0.00057 0.00058 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00004 -0.00003 -0.00005 0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00006 0.00008 -0.00001 0.00002 -0.00008 0.00006 -0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00021 0.00001 0.00020 0.00000 0.00020 0.00000 0.00002 -0.00004 0.00003 -0.00003 0.00003 -0.00004 -0.00001 -0.00002 0.00002 0.00002 0.00003 -0.00029 -0.00031 -0.00009 -0.00011 0.00010 0.00012 0.00001 0.00002 0.00012 0.00008 0.00022 0.00018 -0.00005 -0.00000 -0.00008 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2.09442 2.08501 2.10369 2.09863 2.08623 2.09832 2.15659 2.11152 2.01497 2.16687 1.95355 2.16179 2.00079 2.06630 2.21606 2.11361 2.04309 2.12647 2.09724 2.03851 2.14744 2.06518 2.10911 2.10889 1.91898 1.91967 1.94605 1.87317 1.90201 1.90237 1.94490 1.91581 1.91867 1.90714 1.90347 1.87235 1.91655 1.83561 1.91693 1.93361 1.92533 1.93394 -3.03209 -0.33018 1.02424 -2.55704 -1.01215 1.68976 0.58114 -2.48164 2.86471 -0.19808 -1.37636 1.84404 0.01570 -3.07964 -1.05979 -3.14100 1.06039 -0.22788 2.92895 -2.93500 0.22183 3.02862 -0.12779 -0.02863 3.09815 -3.07814 0.05517 -0.02198 3.11133 3.11884 -0.01363 -0.00858 3.13724 -3.10254 0.02963 -0.02282 3.11696 -3.04626 0.17150 0.01308 -3.05235 3.07312 -0.05628 0.01010 -3.11930 -0.02588 3.13625 3.04389 -0.07717 -2.32048 0.86722 0.89708 -2.19842 -0.02079 3.13323 3.10858 -0.02058 0.01563 -3.12832 3.13643 -0.00751 0.00817 -3.13105 3.13720 -0.00202 0.01315 -3.12947 -3.13287 0.00769 -1.03401 1.02509 3.13760 2.11184 -2.11224 0.00027 0.00322 -3.13734 -3.13644 0.00618 -3.12601 -1.01087 1.04473 0.01371 2.12885 -2.09873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.002280 0.000436 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.006250e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 679 A 654 A 654 1042 679 95 95 2480.4289034551 41 41 41 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 -0.0463713795 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.465566 0.000000 1.462004 2.520721 0.000000 4.216344 3.636711 5.541753 0.000000 3.011930 4.371712 3.038070 6.279675 0.000000 3.247958 3.008251 4.703715 2.251722 4.685802 0.000000 1.681162 2.484021 2.557185 4.791929 2.301799 3.038215 0.000000 3.914646 4.786038 4.492137 6.324097 2.268564 4.213637 2.335919 0.000000 5.864744 6.378096 6.628875 7.342506 4.545683 5.104651 4.211759 2.299396 0.000000 4.142220 4.264011 5.158119 5.469958 4.155848 3.259040 2.646641 2.344106 2.383438 0.000000 1.800733 2.671841 2.650313 3.544036 3.304660 3.093760 2.801646 4.469199 6.399840 4.955261 0.000000 2.805333 3.116689 3.939820 2.347024 4.334521 2.396373 3.530062 5.007217 6.584614 5.064471 1.405402 0.000000 2.728949 3.829521 2.902629 4.707671 3.346013 4.412808 3.708436 5.053629 7.149976 6.022223 1.391310 2.437980 0.000000 4.083391 4.457409 5.029535 2.857629 5.182773 3.463585 4.801624 5.989951 7.500982 6.226971 2.404101 1.395340 2.789835 0.000000 4.037635 4.986555 4.281807 4.974904 4.386525 5.057888 4.928840 6.014063 7.980582 7.011172 2.405220 2.807049 1.393874 2.414634 0.000000 4.570157 5.237656 5.169677 4.213233 5.202230 4.674288 5.378515 6.429934 8.141619 7.100404 2.773249 2.424229 2.411532 1.394079 1.390701 0.000000 2.695563 3.798868 3.163469 5.709584 1.226694 3.853879 1.384189 1.378609 3.638509 2.938662 3.310982 4.115038 3.827177 5.160644 4.925854 5.499881 0.000000 3.199180 2.947561 4.592959 1.333047 4.984510 1.214627 3.565378 5.018294 6.178100 4.391851 2.558307 1.496987 3.829356 2.479596 4.299965 3.772576 4.395652 0.000000 4.552672 5.051799 5.369556 6.276484 3.604899 4.032305 2.900810 1.398415 1.333149 1.330441 5.198826 5.456591 6.031034 6.491691 6.963215 7.168166 2.526849 5.074291 0.000000 6.715618 6.984761 7.604078 7.665598 5.789653 5.476183 5.100415 3.525950 1.344248 2.729916 7.290032 7.296674 8.179897 8.220444 8.990475 9.010736 4.783780 6.640738 2.272638 0.000000 5.276924 5.123782 6.364280 5.881911 5.492996 3.802993 3.911737 3.564202 2.751529 1.345332 6.055131 5.950549 7.209716 7.065056 8.134665 8.071731 4.280736 5.009299 2.284532 2.392929 0.000000 6.496896 6.471496 7.523370 7.018158 6.222872 4.932648 5.010753 4.051254 2.386598 2.371429 7.169492 7.041465 8.237259 8.046100 9.088699 9.004134 5.077266 6.144528 2.653446 1.396324 1.390586 0.000000 8.157707 8.476136 8.995983 9.004496 6.951682 6.856998 6.524833 4.721835 2.424192 4.225679 8.656375 8.637740 9.470094 9.465115 10.205281 10.205268 6.059700 8.005990 3.636495 1.496466 3.784717 2.528576 0.000000 5.454341 4.892350 6.629277 5.447893 6.396596 3.737505 4.437396 4.763176 4.245341 2.420753 6.299067 6.042420 7.590446 7.195415 8.519686 8.346846 5.179216 4.859049 3.639657 3.793605 1.495359 2.537164 5.065055 0.000000 5.175488 4.344809 6.561715 1.453636 7.231535 2.673284 5.488307 6.869948 7.487948 5.545272 4.824974 3.696631 6.073397 4.230247 6.401329 5.611284 6.473896 2.366515 6.525579 7.555047 5.619575 6.698147 8.841635 4.903048 0.000000 2.830953 4.090619 2.452860 5.629636 3.069646 5.153842 3.789896 5.086722 7.317103 6.290933 2.148238 3.414724 1.081047 3.870624 2.153411 3.393420 3.780026 4.703288 6.203371 8.430135 7.554068 8.567939 9.706068 8.005677 6.952785 0.000000 4.943699 5.106137 6.002499 2.631092 6.092834 3.643822 5.553961 6.638400 7.901280 6.627372 3.385320 2.141299 3.872374 1.082540 3.396145 2.153103 5.955089 2.651400 6.968051 8.485319 7.299615 8.227943 9.680654 7.326582 3.835424 4.953144 0.000000 4.872628 5.908010 4.857785 6.033149 4.856145 6.118648 5.747339 6.678903 8.699580 7.898797 3.384691 3.889993 2.144893 3.398953 1.082955 2.153390 5.590873 5.382464 7.737098 9.778551 9.066778 9.975015 10.939924 9.522437 7.466007 2.473883 4.295074 0.000000 5.652992 6.286708 6.214360 4.889610 6.129279 5.548219 6.429294 7.339494 8.963007 8.041435 3.856462 3.400163 3.394874 2.146056 2.150374 1.083230 6.478138 4.623493 8.065667 9.812686 8.967216 9.838229 10.940508 9.246721 6.229151 4.291603 2.473386 2.486165 0.000000 4.696144 5.697819 5.104249 7.133557 2.419376 5.067314 3.225652 1.013401 2.404598 3.228293 5.081860 5.661267 5.449641 6.500952 6.302033 6.782938 2.011720 5.814510 2.047225 3.744487 4.329151 4.561266 4.686945 5.634692 7.730117 5.405782 7.163345 6.842858 7.620819 0.000000 7.418465 7.254467 8.485251 7.570193 7.297548 5.626458 5.997656 5.132675 3.364814 3.353376 8.085706 7.854019 9.204338 8.829604 10.026408 9.858104 6.142523 6.832508 3.735016 2.160596 2.155272 1.081593 2.761629 2.779207 7.059195 9.575633 8.916517 10.939416 10.663828 5.622015 0.000000 8.497397 8.896976 9.185796 9.774220 7.070273 7.570926 6.824654 4.897824 2.718006 4.696454 9.115995 9.247523 9.851375 10.120441 10.651366 10.778709 6.256387 8.711286 3.967737 2.133814 4.401370 3.242578 1.093870 5.714034 9.683148 9.973777 10.424505 11.329418 11.543289 4.736158 3.522401 0.000000 8.425447 8.849540 9.283444 9.093197 7.009692 7.001716 6.826822 4.886042 2.715226 4.706039 8.709668 8.630470 9.437742 9.318670 10.044263 9.991411 6.226983 8.087132 3.968327 2.134195 4.405986 3.242870 1.093846 5.715928 8.999421 9.719330 9.493958 10.733865 10.645587 4.707032 3.519000 1.762279 0.000000 8.832151 8.998681 9.744348 9.353294 7.882603 7.285139 7.236333 5.626679 3.343254 4.756614 9.359864 9.238994 10.262987 10.073947 10.994747 10.909359 6.920048 8.461951 4.421283 2.150189 4.021467 2.638195 1.090029 5.077201 9.023406 10.550087 10.205563 11.778342 11.636309 5.692946 2.418105 1.777744 1.777865 0.000000 6.534524 5.916119 7.714764 6.162094 7.420615 4.610594 5.517459 5.665014 4.785420 3.340493 7.327525 6.975195 8.629373 8.061302 9.509895 9.257942 6.199587 5.710846 4.430152 4.043574 2.148337 2.656155 5.087738 1.089958 5.411391 9.075305 8.091607 10.522940 10.115293 6.469979 2.447947 5.785747 5.779470 4.865457 0.000000 5.050819 4.389104 6.355071 4.416711 6.297621 2.889957 4.271903 4.909081 4.705728 2.701822 5.681444 5.243475 7.022865 6.339748 7.858389 7.562842 5.130516 3.946360 3.950765 4.406667 2.130527 3.251309 5.715695 1.093905 3.814163 7.553021 6.389404 8.897088 8.428792 5.820399 3.545873 6.453940 6.214030 5.778921 1.780907 0.000000 5.221867 4.536969 6.263727 5.720423 6.407373 4.115840 4.317702 4.953929 4.719572 2.717201 6.332793 6.247690 7.615562 7.505406 8.663609 8.614894 5.208366 5.141713 3.975318 4.405521 2.132657 3.244057 5.706568 1.093962 5.250102 7.925485 7.736689 9.650218 9.574122 5.873116 3.528762 6.201517 6.451913 5.761410 1.778649 1.761873 0.000000 4.917540 3.881529 6.282544 2.091792 7.136906 2.666959 5.160816 6.651986 7.219547 5.096218 4.959347 4.065452 6.294039 4.875113 6.835303 6.228459 6.277025 2.664145 6.215349 7.227243 5.092903 6.257855 8.561863 4.188304 1.090141 7.059224 4.669031 7.911327 6.960637 7.580597 6.590112 9.352433 8.849417 8.706422 4.706657 3.141621 4.386712 0.000000 5.988851 5.084911 7.309057 2.030110 8.181872 3.724420 6.470843 7.933486 8.569439 6.621438 5.545331 4.374359 6.709673 4.692524 6.912793 6.024146 7.481585 3.233106 7.612128 8.608585 6.655540 7.716929 9.870990 5.844765 1.086860 7.614858 4.157125 7.942258 6.523555 8.787676 8.015144 10.732199 10.016125 10.010833 6.266272 4.763262 6.147960 1.791830 0.000000 5.652509 4.992361 7.091941 2.092117 7.319596 2.678233 5.686223 6.714261 7.063676 5.344775 5.220972 4.027944 6.449942 4.452593 6.707384 5.841211 6.514121 2.664730 6.248824 7.032365 5.286183 6.201258 8.221210 4.681422 1.090213 7.361249 3.944420 7.766060 6.395649 7.516131 6.499029 9.128681 8.305782 8.356898 5.079681 3.601412 5.242841 1.789444 1.792099 0.000000 2.342506 2.583435 3.432333 4.509431 3.178925 2.532155 1.038985 2.457077 3.796528 1.807452 3.374433 3.742148 4.480364 5.047920 5.607284 5.842484 2.058985 3.347285 2.471550 4.462452 2.963404 4.161901 5.940109 3.402602 4.950111 4.710956 5.635492 6.507213 6.868779 3.459797 5.094266 6.336082 6.316069 6.543552 4.483157 3.254640 3.342993 4.524619 5.978959 5.065826 0.000000 C15H16N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2492999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.572,-.7993,1.4744;-1.5258,.4502,2.2389;-2.0637,-2.01,2.13;-2.2319,2.9782,-.2783;-.3294,-3.0051,-.1572;-.3928,1.6791,-.2623;.023,-1.0503,1.0059;1.6881,-1.984,-.3402;3.7747,-1.1983,-.9023;2.3532,.0996,.5032;-2.5313,-.5442,-.028;-2.5304,.6891,-.7018;-3.3493,-1.5921,-.4386;-3.3869,.8473,-1.7919;-4.1766,-1.4214,-1.5474;-4.198,-.2034,-2.2181;.4022,-2.0693,.1494;-1.595,1.8112,-.3748;2.6461,-.9711,-.2302;4.7067,-.2315,-.8399;3.2726,1.0803,.556;4.4821,.9411,-.1158;5.984,-.4683,-1.5827;2.9195,2.293,1.3565;-1.399,4.146,-.0421;-3.3499,-2.5258,.1061;-3.3999,1.7939,-2.3169;-4.8077,-2.2394,-1.872;-4.8468,-.0637,-3.0743;1.9499,-2.7639,-.9319;5.2305,1.721,-.0775;6.4694,-1.3754,-1.211;5.7755,-.6226,-2.6453;6.6708,.3712,-1.4742;3.717,3.0355,1.3276;1.9984,2.7373,.9684;2.7312,2.0114,2.3967;-.8629,4.0329,.9003;-2.0902,4.9834,.0055;-.6953,4.271,-.8653;.6563,-.227,1.033; 0.3180125 0.1447918 0.1237564 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= 654 RedAO= T EigKep= 1.35D-06 NBF= 654 NBsUse= 652 1.00D-06 EigRej= 9.21D-07 NBFU= 652 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= 672 672 672 672 672 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1574.96989248817 -1574.96989249 1 1.569755110891e+03 -8.657195199683e+03 3.032075695783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245787093 LenY= 4245325373 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12709 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 760000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.29D-14 1.00D-09 XBig12= 2.65D+02 6.17D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.29D-14 1.00D-09 XBig12= 5.61D+01 9.84D-01. 123 vectors produced by pass 2 Test12= 5.29D-14 1.00D-09 XBig12= 4.67D-01 8.16D-02. 123 vectors produced by pass 3 Test12= 5.29D-14 1.00D-09 XBig12= 2.93D-03 5.32D-03. 123 vectors produced by pass 4 Test12= 5.29D-14 1.00D-09 XBig12= 8.82D-06 1.88D-04. 113 vectors produced by pass 5 Test12= 5.29D-14 1.00D-09 XBig12= 1.71D-08 6.41D-06. 57 vectors produced by pass 6 Test12= 5.29D-14 1.00D-09 XBig12= 2.26D-11 3.24D-07. 5 vectors produced by pass 7 Test12= 5.29D-14 1.00D-09 XBig12= 3.33D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 790 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 351.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.476 44.180 374.068 7.976 22.734 293.582 388.040 44.249 398.367 9.614 23.604 312.639 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT121957.200S 2022-03-26T07:07:30.000 -89.10067 -19.18815 -19.14704 -19.14693 -19.13412 -19.12227 -14.37230 -14.37068 -14.32930 -14.32519 -10.34217 -10.32939 -10.29979 -10.24236 -10.24084 -10.23921 -10.22656 -10.22250 -10.20638 -10.20165 -10.19784 -10.19671 -10.18119 -10.16708 -10.16658 -8.16141 -6.12454 -6.12390 -6.12222 -1.15393 -1.13012 -1.08878 -1.04399 -1.03984 -1.02582 -0.95954 -0.93474 -0.91302 -0.89665 -0.81268 -0.80082 -0.79559 -0.75496 -0.73837 -0.72010 -0.71058 -0.68221 -0.65745 -0.64589 -0.62196 -0.61219 -0.58671 -0.57235 -0.56708 -0.55148 -0.54365 -0.52479 -0.51290 -0.50822 -0.50076 -0.49086 -0.49078 -0.48491 -0.48233 -0.47204 -0.46408 -0.45918 -0.45327 -0.43443 -0.42435 -0.42028 -0.41658 -0.40979 -0.40561 -0.40265 -0.39601 -0.39489 -0.38250 -0.38121 -0.37987 -0.37303 -0.36007 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3.80494 3.82449 3.83898 3.84480 3.85562 3.90191 3.90790 3.92576 3.95516 3.97328 4.01013 4.01111 4.02654 4.05548 4.07701 4.13417 4.16158 4.25161 4.29185 4.36958 4.38169 4.43696 4.56476 4.68284 4.75328 4.82684 4.97436 5.01290 5.05421 5.07096 5.08291 5.09095 5.13015 5.13918 5.16260 5.20640 5.25570 5.31643 5.32223 5.33202 5.35565 5.61196 5.80799 5.89044 8.19892 17.37994 17.42271 17.58144 23.56707 23.74334 23.83120 23.84921 23.89243 23.91785 23.92155 23.93803 23.94509 23.97131 24.01769 24.04739 24.07003 24.10577 24.16908 35.53222 35.59784 35.68041 35.72129 49.87307 49.89504 49.92481 50.00016 50.02138 189.31410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.435923 -0.287959 -0.212557 -0.051768 -0.402225 -0.238998 -0.475771 -0.464677 -0.128573 -0.155252 0.108260 0.624079 -0.001389 -0.094538 -0.402875 -0.370505 0.308328 -0.665418 -0.144666 0.494282 0.459599 -0.564816 -0.464507 -0.620494 -0.213293 0.203869 0.189436 0.184906 0.185659 0.408846 0.171650 0.181464 0.181810 0.174428 0.176007 0.189971 0.194269 0.191918 0.186335 0.192612 0.516635 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 O O O O O N N N N C C C C C C C C C C C C C C C 0.435923 -0.287959 -0.212557 -0.051768 -0.402225 -0.238998 0.040864 -0.055831 -0.128573 -0.155252 0.108260 0.624079 0.202480 0.094898 -0.217969 -0.184846 0.308328 -0.665418 -0.144666 0.494282 0.459599 -0.393166 0.073195 -0.060248 0.357572 -0.00000 1.86653273e+00 3.27630915e+00 -2.93530489e+00 3.86476341e+02 4.41796157e+01 3.74067952e+02 7.97638568e+00 2.27335391e+01 2.93582311e+02 -10.6390 -6.9377 -4.2215 -0.0017 0.0011 0.0015 13.5227 22.0545 31.8773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6526 22.0509 31.8277 36.5214 59.7329 65.9364 74.3251 81.4675 93.0530 100.8925 122.4310 147.3156 177.4592 178.5437 182.5549 182.6858 206.4279 219.9295 231.6193 241.5404 256.0522 272.8808 287.4291 315.7249 332.7504 353.4812 397.1292 415.1502 427.4290 455.9003 469.2511 520.9828 548.1803 560.8544 564.7661 566.1439 569.6867 588.0222 648.9850 656.8212 668.3377 722.7214 726.3103 728.2127 750.1826 764.0018 769.8267 800.7276 804.4012 838.7187 861.3261 867.5246 902.0113 950.6740 964.1739 990.2973 990.9926 1019.1096 1024.3123 1031.3309 1038.0174 1045.7215 1053.0678 1059.7393 1065.9188 1092.3099 1116.7578 1127.2047 1155.9261 1168.6050 1189.9720 1203.2537 1212.1993 1238.8094 1256.6050 1278.7808 1280.5013 1297.3996 1331.0929 1353.7111 1364.5648 1397.4267 1403.3709 1454.9113 1457.7372 1458.8506 1459.2428 1462.6116 1466.4588 1467.7944 1470.9072 1476.2884 1480.2495 1502.6937 1523.6462 1577.7609 1604.4609 1626.0834 1627.7194 1674.3062 1712.1864 3035.4156 3036.5247 3060.1541 3091.6414 3092.7651 3105.3589 3131.1678 3132.9265 3143.7953 3176.4961 3189.4398 3200.5816 3208.8243 3211.0667 3223.7082 3581.5199 5.0913 4.8153 5.1850 5.6810 4.1287 1.0774 4.4005 1.2288 5.1851 6.2573 3.6014 5.6153 3.0913 6.0187 3.9736 1.3458 6.0903 5.4610 6.6091 6.0024 8.7201 8.0334 2.9160 5.1880 10.4617 5.7606 5.0309 7.9813 5.9162 5.5293 4.6916 5.7292 6.9525 4.8126 7.8248 2.9748 4.5026 1.1548 3.4960 6.4437 6.8459 3.9616 4.6992 1.6114 9.6353 1.7637 3.4099 3.0225 5.4657 5.2110 1.2406 4.2231 1.4281 6.4757 3.4584 3.2609 1.4104 4.9606 1.3475 2.9987 7.6762 1.5430 1.6808 1.6057 2.9422 7.5231 3.0680 3.0980 1.6879 1.2804 1.0998 1.5858 1.5314 5.1770 5.1375 4.4713 4.4114 1.5017 7.6126 2.4588 2.6700 1.2308 1.3953 2.5365 1.0700 1.0439 1.7541 1.6680 1.1924 1.3317 1.0570 1.0443 1.6449 2.4444 2.3912 6.4399 5.5974 6.0768 6.1288 6.3199 11.6473 1.0376 1.0376 1.0294 1.1005 1.1005 1.0839 1.1025 1.1023 1.1092 1.1075 1.0885 1.0920 1.0966 1.0939 1.0941 1.0780 0.0005 0.0014 0.0031 0.0045 0.0087 0.0028 0.0143 0.0048 0.0265 0.0375 0.0318 0.0718 0.0574 0.1130 0.0780 0.0265 0.1529 0.1556 0.2089 0.2063 0.3368 0.3524 0.1419 0.3047 0.6825 0.4241 0.4675 0.8105 0.6368 0.6771 0.6087 0.9162 1.2309 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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=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction sulfometuron_methyl CONF188 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 679 A 654 A 654 1042 679 95 95 2480.4289034551 41 41 41 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 -0.0463713795 PCM SMD-Coulomb. 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0.3180125 0.1447918 0.1237564 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= 654 RedAO= T EigKep= 1.35D-06 NBF= 654 NBsUse= 652 1.00D-06 EigRej= 9.21D-07 NBFU= 652 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= 672 672 672 672 672 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1574.96989248819 -1574.96989249 1 1.569755110481e+03 -8.657195199800e+03 3.032075696310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245787093 LenY= 4245325373 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.24068 1.24527 1.25786 1.26160 1.26216 1.26963 1.27361 1.28063 1.29671 1.31062 1.31752 1.32959 1.34535 1.36109 1.37033 1.37236 1.38196 1.39416 1.39972 1.41223 1.41680 1.43221 1.44488 1.45394 1.45586 1.46116 1.48897 1.49552 1.50112 1.50760 1.51013 1.52147 1.53335 1.54096 1.54808 1.55161 1.56431 1.56638 1.57265 1.57898 1.58155 1.59226 1.60394 1.61065 1.61882 1.62151 1.62578 1.64946 1.65885 1.66880 1.67628 1.68022 1.68082 1.69342 1.69446 1.70549 1.71420 1.71615 1.72773 1.73797 1.74094 1.75618 1.75731 1.76671 1.77518 1.79562 1.79769 1.80418 1.81569 1.82207 1.82907 1.83802 1.84182 1.85278 1.86026 1.87048 1.89143 1.89791 1.90582 1.92272 1.92980 1.94933 1.95082 1.95225 1.95940 1.96766 1.97830 1.99126 2.00872 2.02003 2.02592 2.03552 2.05072 2.05900 2.06441 2.06912 2.07965 2.09398 2.11279 2.12733 2.13537 2.13993 2.16736 2.17369 2.18611 2.20082 2.20569 2.22122 2.23823 2.25840 2.27508 2.28891 2.30771 2.32267 2.33572 2.34663 2.35892 2.37200 2.38100 2.40463 2.40810 2.41776 2.42702 2.44789 2.46541 2.47429 2.48652 2.49615 2.50994 2.51357 2.53656 2.54052 2.54580 2.55505 2.56488 2.56623 2.57434 2.57803 2.58903 2.59285 2.60741 2.63288 2.65395 2.66299 2.67169 2.68208 2.69765 2.70060 2.70257 2.71860 2.73472 2.74002 2.74698 2.75694 2.76518 2.76901 2.77353 2.78244 2.79224 2.80400 2.80611 2.81404 2.81754 2.82324 2.83013 2.84323 2.85300 2.85643 2.86430 2.86872 2.88143 2.88547 2.89649 2.90262 2.91322 2.92223 2.92396 2.93958 2.94493 2.94892 2.95658 2.96304 2.97651 3.00080 3.01105 3.02241 3.02761 3.04192 3.04636 3.05845 3.07895 3.10023 3.10168 3.11354 3.13265 3.16335 3.20772 3.21747 3.22687 3.23614 3.28136 3.30080 3.32247 3.33082 3.34087 3.37617 3.38956 3.41273 3.43005 3.44847 3.48810 3.52760 3.53558 3.54699 3.55346 3.57414 3.58251 3.60495 3.60548 3.69937 3.71101 3.72900 3.78828 3.79836 3.80494 3.82449 3.83898 3.84480 3.85562 3.90191 3.90790 3.92576 3.95516 3.97328 4.01013 4.01111 4.02654 4.05548 4.07701 4.13417 4.16158 4.25161 4.29185 4.36958 4.38169 4.43696 4.56476 4.68284 4.75328 4.82684 4.97436 5.01290 5.05421 5.07096 5.08291 5.09095 5.13015 5.13918 5.16260 5.20640 5.25570 5.31643 5.32223 5.33202 5.35565 5.61196 5.80799 5.89044 8.19892 17.37994 17.42271 17.58144 23.56707 23.74334 23.83120 23.84921 23.89243 23.91785 23.92155 23.93803 23.94509 23.97131 24.01769 24.04739 24.07003 24.10577 24.16908 35.53222 35.59784 35.68041 35.72129 49.87307 49.89504 49.92481 50.00016 50.02138 189.31410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.435923 -0.287959 -0.212557 -0.051768 -0.402225 -0.238998 -0.475771 -0.464677 -0.128573 -0.155253 0.108260 0.624079 -0.001389 -0.094538 -0.402875 -0.370505 0.308328 -0.665418 -0.144666 0.494282 0.459599 -0.564816 -0.464507 -0.620494 -0.213293 0.203869 0.189436 0.184906 0.185659 0.408846 0.171650 0.181464 0.181810 0.174428 0.176007 0.189971 0.194269 0.191918 0.186335 0.192612 0.516635 -0.00000 4.7443 8.3275 -7.4608 12.1458 -105.2244 -145.2343 -157.3460 2.8602 21.4558 5.5357 30.7105 -9.2994 -21.4111 2.8602 21.4558 5.5357 99.7654 149.2913 -41.9479 2.3292 21.2899 -96.7275 -1.3046 21.6110 -13.7425 -5.5075 -6678.6810 -2621.0237 -1451.7954 298.0134 130.5663 -128.9005 40.4429 128.6320 9.0902 -1687.0222 -1432.6030 -737.8147 60.4652 73.0515 -32.7317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-303 APULGAR 2022-03-26T00:00:00.000 0 Wavefunction sulfometuron_methyl CONF188 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1574.9698925 RMSD=5.139e-09 Dipole=1.7854131,-1.6468258,4.1151459 Quadrupole=25.6801565,-6.6659907,-19.0141658,-5.3355964,-11.0192258,-2.1386127 PG=C01[X(C15H16N4O5S1)] 0 -1.4159439563 0.0305842937 -1.8002008713 0 -1.2182934383 -1.4089344372 -1.9915187271 0 -1.9196069182 0.828397114 -2.9170145301 0 -1.9968728598 -2.7860485625 1.2830859123 0 -0.4760273176 2.8110472406 -1.123959311 0 -0.2509019069 -1.4295173927 0.8568670593 0 0.1083483533 0.5990044812 -1.3762454138 0 1.5760160342 2.1456042448 -0.4220441048 0 3.6458885333 1.8521204262 0.535409841 0 2.4490330421 -0.0270497609 -0.3113692739 0 -2.4947910157 0.3014700187 -0.384097596 0 -2.4791170702 -0.5570639879 0.728479203 0 -3.4129894487 1.3422112905 -0.4816377473 0 -3.4230281282 -0.3513776192 1.7353052688 0 -4.328836175 1.5467096494 0.5490372026 0 -4.3359997923 0.6988065318 1.6513339114 0 0.3392905857 1.9055855079 -0.9819222875 0 -1.4474779593 -1.6211051536 0.939448853 0 2.6025381428 1.2695170518 -0.0555899104 0 4.6391517399 1.0344812449 0.9251482521 0 3.4298030776 -0.8548460415 0.0920664646 0 4.5591465266 -0.3448283333 0.7230938505 0 5.8229132518 1.6681870693 1.5858559603 0 3.2319289198 -2.3134341437 -0.1714937115 0 -1.0728185738 -3.8656522811 1.5890876794 0 -3.4215169335 1.9784748676 -1.3555702489 0 -3.4253660413 -1.0085487167 2.5955450591 0 -5.0385698041 2.3615031481 0.4770578859 0 -5.0525847027 0.8484768386 2.4497650596 0 1.730548342 3.1175452822 -0.1803155549 0 5.3558748582 -1.000050584 1.0482878008 0 6.2825103825 2.3954779712 0.9103044929 0 5.5054616416 2.2105309934 2.481169962 0 6.5688811426 0.9248522572 1.8671880676 0 4.0687004409 -2.9029804204 0.2030155621 0 2.3083305659 -2.6536655364 0.3058283691 0 3.1252426329 -2.4870955835 -1.2463013898 0 -0.4582636793 -4.0846533221 0.7157214016 0 -1.7016971441 -4.7155046736 1.8411347059 0 -0.4434718271 -3.5855004578 2.4340746947 0 0.7924643502 -0.1023248165 -1.0303941476 Gaussian 16 26-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H16N4O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2492999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4159,.0306,-1.8002;-1.2183,-1.4089,-1.9915;-1.9196,.8284,-2.917;-1.9969,-2.786,1.2831;-.476,2.811,-1.124;-.2509,-1.4295,.8569;.1083,.599,-1.3762;1.576,2.1456,-.422;3.6459,1.8521,.5354;2.449,-.0271,-.3114;-2.4948,.3015,-.3841;-2.4791,-.5571,.7285;-3.413,1.3422,-.4816;-3.423,-.3514,1.7353;-4.3288,1.5467,.549;-4.336,.6988,1.6513;.3393,1.9056,-.9819;-1.4475,-1.6211,.9394;2.6025,1.2695,-.0556;4.6392,1.0345,.9251;3.4298,-.8548,.0921;4.5591,-.3448,.7231;5.8229,1.6682,1.5859;3.2319,-2.3134,-.1715;-1.0728,-3.8657,1.5891;-3.4215,1.9785,-1.3556;-3.4254,-1.0085,2.5955;-5.0386,2.3615,.4771;-5.0526,.8485,2.4498;1.7305,3.1175,-.1803;5.3559,-1.0001,1.0483;6.2825,2.3955,.9103;5.5055,2.2105,2.4812;6.5689,.9249,1.8672;4.0687,-2.903,.203;2.3083,-2.6537,.3058;3.1252,-2.4871,-1.2463;-.4583,-4.0847,.7157;-1.7017,-4.7155,1.8411;-.4435,-3.5855,2.4341;.7925,-.1023,-1.0304; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum sulfometuron_methyl CONF188 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 679 A 654 A 654 1042 679 95 95 2480.4289034551 41 41 41 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 -0.0463713795 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.465566 0.000000 1.462004 2.520721 0.000000 4.216344 3.636711 5.541753 0.000000 3.011930 4.371712 3.038070 6.279675 0.000000 3.247958 3.008251 4.703715 2.251722 4.685802 0.000000 1.681162 2.484021 2.557185 4.791929 2.301799 3.038215 0.000000 3.914646 4.786038 4.492137 6.324097 2.268564 4.213637 2.335919 0.000000 5.864744 6.378096 6.628875 7.342506 4.545683 5.104651 4.211759 2.299396 0.000000 4.142220 4.264011 5.158119 5.469958 4.155848 3.259040 2.646641 2.344106 2.383438 0.000000 1.800733 2.671841 2.650313 3.544036 3.304660 3.093760 2.801646 4.469199 6.399840 4.955261 0.000000 2.805333 3.116689 3.939820 2.347024 4.334521 2.396373 3.530062 5.007217 6.584614 5.064471 1.405402 0.000000 2.728949 3.829521 2.902629 4.707671 3.346013 4.412808 3.708436 5.053629 7.149976 6.022223 1.391310 2.437980 0.000000 4.083391 4.457409 5.029535 2.857629 5.182773 3.463585 4.801624 5.989951 7.500982 6.226971 2.404101 1.395340 2.789835 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4.090619 2.452860 5.629636 3.069646 5.153842 3.789896 5.086722 7.317103 6.290933 2.148238 3.414724 1.081047 3.870624 2.153411 3.393420 3.780026 4.703288 6.203371 8.430135 7.554068 8.567939 9.706068 8.005677 6.952785 0.000000 4.943699 5.106137 6.002499 2.631092 6.092834 3.643822 5.553961 6.638400 7.901280 6.627372 3.385320 2.141299 3.872374 1.082540 3.396145 2.153103 5.955089 2.651400 6.968051 8.485319 7.299615 8.227943 9.680654 7.326582 3.835424 4.953144 0.000000 4.872628 5.908010 4.857785 6.033149 4.856145 6.118648 5.747339 6.678903 8.699580 7.898797 3.384691 3.889993 2.144893 3.398953 1.082955 2.153390 5.590873 5.382464 7.737098 9.778551 9.066778 9.975015 10.939924 9.522437 7.466007 2.473883 4.295074 0.000000 5.652992 6.286708 6.214360 4.889610 6.129279 5.548219 6.429294 7.339494 8.963007 8.041435 3.856462 3.400163 3.394874 2.146056 2.150374 1.083230 6.478138 4.623493 8.065667 9.812686 8.967216 9.838229 10.940508 9.246721 6.229151 4.291603 2.473386 2.486165 0.000000 4.696144 5.697819 5.104249 7.133557 2.419376 5.067314 3.225652 1.013401 2.404598 3.228293 5.081860 5.661267 5.449641 6.500952 6.302033 6.782938 2.011720 5.814510 2.047225 3.744487 4.329151 4.561266 4.686945 5.634692 7.730117 5.405782 7.163345 6.842858 7.620819 0.000000 7.418465 7.254467 8.485251 7.570193 7.297548 5.626458 5.997656 5.132675 3.364814 3.353376 8.085706 7.854019 9.204338 8.829604 10.026408 9.858104 6.142523 6.832508 3.735016 2.160596 2.155272 1.081593 2.761629 2.779207 7.059195 9.575633 8.916517 10.939416 10.663828 5.622015 0.000000 8.497397 8.896976 9.185796 9.774220 7.070273 7.570926 6.824654 4.897824 2.718006 4.696454 9.115995 9.247523 9.851375 10.120441 10.651366 10.778709 6.256387 8.711286 3.967737 2.133814 4.401370 3.242578 1.093870 5.714034 9.683148 9.973777 10.424505 11.329418 11.543289 4.736158 3.522401 0.000000 8.425447 8.849540 9.283444 9.093197 7.009692 7.001716 6.826822 4.886042 2.715226 4.706039 8.709668 8.630470 9.437742 9.318670 10.044263 9.991411 6.226983 8.087132 3.968327 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6.389404 8.897088 8.428792 5.820399 3.545873 6.453940 6.214030 5.778921 1.780907 0.000000 5.221867 4.536969 6.263727 5.720423 6.407373 4.115840 4.317702 4.953929 4.719572 2.717201 6.332793 6.247690 7.615562 7.505406 8.663609 8.614894 5.208366 5.141713 3.975318 4.405521 2.132657 3.244057 5.706568 1.093962 5.250102 7.925485 7.736689 9.650218 9.574122 5.873116 3.528762 6.201517 6.451913 5.761410 1.778649 1.761873 0.000000 4.917540 3.881529 6.282544 2.091792 7.136906 2.666959 5.160816 6.651986 7.219547 5.096218 4.959347 4.065452 6.294039 4.875113 6.835303 6.228459 6.277025 2.664145 6.215349 7.227243 5.092903 6.257855 8.561863 4.188304 1.090141 7.059224 4.669031 7.911327 6.960637 7.580597 6.590112 9.352433 8.849417 8.706422 4.706657 3.141621 4.386712 0.000000 5.988851 5.084911 7.309057 2.030110 8.181872 3.724420 6.470843 7.933486 8.569439 6.621438 5.545331 4.374359 6.709673 4.692524 6.912793 6.024146 7.481585 3.233106 7.612128 8.608585 6.655540 7.716929 9.870990 5.844765 1.086860 7.614858 4.157125 7.942258 6.523555 8.787676 8.015144 10.732199 10.016125 10.010833 6.266272 4.763262 6.147960 1.791830 0.000000 5.652509 4.992361 7.091941 2.092117 7.319596 2.678233 5.686223 6.714261 7.063676 5.344775 5.220972 4.027944 6.449942 4.452593 6.707384 5.841211 6.514121 2.664730 6.248824 7.032365 5.286183 6.201258 8.221210 4.681422 1.090213 7.361249 3.944420 7.766060 6.395649 7.516131 6.499029 9.128681 8.305782 8.356898 5.079681 3.601412 5.242841 1.789444 1.792099 0.000000 2.342506 2.583435 3.432333 4.509431 3.178925 2.532155 1.038985 2.457077 3.796528 1.807452 3.374433 3.742148 4.480364 5.047920 5.607284 5.842484 2.058985 3.347285 2.471550 4.462452 2.963404 4.161901 5.940109 3.402602 4.950111 4.710956 5.635492 6.507213 6.868779 3.459797 5.094266 6.336082 6.316069 6.543552 4.483157 3.254640 3.342993 4.524619 5.978959 5.065826 0.000000 C15H16N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2492999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.572,-.7993,1.4744;-1.5258,.4502,2.2389;-2.0637,-2.01,2.13;-2.2319,2.9782,-.2783;-.3294,-3.0051,-.1572;-.3928,1.6791,-.2623;.023,-1.0503,1.0059;1.6881,-1.984,-.3402;3.7747,-1.1983,-.9023;2.3532,.0996,.5032;-2.5313,-.5442,-.028;-2.5304,.6891,-.7018;-3.3493,-1.5921,-.4386;-3.3869,.8473,-1.7919;-4.1766,-1.4214,-1.5474;-4.198,-.2034,-2.2181;.4022,-2.0693,.1494;-1.595,1.8112,-.3748;2.6461,-.9711,-.2302;4.7067,-.2315,-.8399;3.2726,1.0803,.556;4.4821,.9411,-.1158;5.984,-.4683,-1.5827;2.9195,2.293,1.3565;-1.399,4.146,-.0421;-3.3499,-2.5258,.1061;-3.3999,1.7939,-2.3169;-4.8077,-2.2394,-1.872;-4.8468,-.0637,-3.0743;1.9499,-2.7639,-.9319;5.2305,1.721,-.0775;6.4694,-1.3754,-1.211;5.7755,-.6226,-2.6453;6.6708,.3712,-1.4742;3.717,3.0355,1.3276;1.9984,2.7373,.9684;2.7312,2.0114,2.3967;-.8629,4.0329,.9003;-2.0902,4.9834,.0055;-.6953,4.271,-.8653;.6563,-.227,1.033; 0.3180125 0.1447918 0.1237564 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= 654 RedAO= T EigKep= 1.35D-06 NBF= 654 NBsUse= 652 1.00D-06 EigRej= 9.21D-07 NBFU= 652 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= 672 672 672 672 672 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1574.96989248818 -1574.96989249 1 1.569755110481e+03 -8.657195199800e+03 3.032075696310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245787093 LenY= 4245325373 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 4.5510 272.43 0.0375 0.000 95 96 0.70153 -1574.80264530 2 Singlet-A 4.7781 259.48 0.0047 0.000 94 96 0.21693 94 97 0.66462 3 Singlet-A 4.8804 254.05 0.0538 0.000 91 96 -0.10937 92 96 0.19748 92 98 -0.18160 93 96 0.53304 95 97 0.29618 4 Singlet-A 4.9195 252.03 0.0982 0.000 89 99 0.12572 92 96 -0.12157 93 96 -0.22941 95 97 0.60448 5 Singlet-A 5.0054 247.70 0.0030 0.000 94 96 0.61284 94 97 -0.19656 94 98 0.11372 94 99 0.22234 6 Singlet-A 5.1050 242.87 0.0396 0.000 90 96 0.13993 91 96 0.37968 92 96 0.44979 93 96 -0.13350 93 98 0.23184 7 Singlet-A 5.2527 236.04 0.0195 0.000 91 96 0.11823 92 96 -0.10634 94 96 -0.23577 94 98 0.28412 94 99 0.54632 8 Singlet-A 5.2716 235.19 0.1800 0.000 91 96 0.40957 92 96 -0.31574 93 96 0.17642 94 99 -0.17182 95 98 0.29011 95 99 0.20199 9 Singlet-A 5.3684 230.95 0.2235 0.000 91 96 -0.22234 92 96 0.19317 93 96 -0.18279 95 98 0.58084 95 99 0.14085 10 Singlet-A 5.4544 227.31 0.2314 0.000 95 98 -0.24321 95 99 0.63896 PT48401.100S 2022-03-26T07:42:02.000 -89.10067 -19.18815 -19.14704 -19.14693 -19.13412 -19.12227 -14.37230 -14.37068 -14.32930 -14.32519 -10.34217 -10.32939 -10.29979 -10.24236 -10.24084 -10.23921 -10.22656 -10.22250 -10.20638 -10.20165 -10.19784 -10.19671 -10.18119 -10.16708 -10.16658 -8.16141 -6.12454 -6.12390 -6.12222 -1.15393 -1.13012 -1.08878 -1.04399 -1.03984 -1.02582 -0.95954 -0.93474 -0.91302 -0.89665 -0.81268 -0.80082 -0.79559 -0.75496 -0.73837 -0.72010 -0.71058 -0.68221 -0.65745 -0.64589 -0.62196 -0.61219 -0.58671 -0.57235 -0.56708 -0.55148 -0.54365 -0.52479 -0.51290 -0.50822 -0.50076 -0.49086 -0.49078 -0.48491 -0.48233 -0.47204 -0.46408 -0.45918 -0.45327 -0.43443 -0.42435 -0.42028 -0.41658 -0.40979 -0.40561 -0.40265 -0.39601 -0.39489 -0.38250 -0.38121 -0.37987 -0.37303 -0.36007 -0.34844 -0.34369 -0.33352 -0.33084 -0.32672 -0.32469 -0.31282 -0.31036 -0.30564 -0.28732 -0.28151 -0.27727 -0.25995 -0.07381 -0.05323 -0.04540 -0.04003 -0.00370 0.00211 0.00934 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0.40907 0.41965 0.42149 0.42697 0.42942 0.43302 0.44049 0.44679 0.45545 0.46006 0.46841 0.47417 0.47831 0.48640 0.49015 0.49422 0.49676 0.50087 0.51070 0.52042 0.52153 0.52868 0.54080 0.54666 0.54930 0.56102 0.56360 0.56569 0.57236 0.57924 0.58457 0.59340 0.59836 0.59980 0.60479 0.61110 0.61471 0.62611 0.62860 0.63516 0.64263 0.64717 0.64769 0.65325 0.65794 0.66561 0.67149 0.67742 0.68449 0.69040 0.69183 0.69874 0.70599 0.70872 0.71093 0.71999 0.72037 0.72529 0.72703 0.73561 0.74021 0.74962 0.75208 0.75479 0.76300 0.77335 0.77990 0.78333 0.80047 0.80541 0.81200 0.81336 0.81926 0.83430 0.83875 0.84593 0.84709 0.86466 0.86662 0.87130 0.88225 0.89169 0.89777 0.90341 0.91272 0.92377 0.92608 0.93335 0.93464 0.94100 0.94760 0.95207 0.96702 0.96770 0.97228 0.97895 0.98956 0.99179 0.99841 1.00621 1.01181 1.01845 1.02349 1.03201 1.03649 1.05101 1.05904 1.06340 1.07063 1.07906 1.09247 1.09839 1.10505 1.11356 1.11786 1.13270 1.13499 1.14347 1.16707 1.17470 1.18068 1.18999 1.19133 1.19539 1.21037 1.21878 1.22426 1.22928 1.24068 1.24527 1.25786 1.26160 1.26216 1.26963 1.27361 1.28063 1.29671 1.31062 1.31752 1.32959 1.34535 1.36109 1.37033 1.37236 1.38196 1.39416 1.39972 1.41223 1.41680 1.43221 1.44488 1.45394 1.45586 1.46116 1.48897 1.49552 1.50112 1.50760 1.51013 1.52147 1.53335 1.54096 1.54808 1.55161 1.56431 1.56638 1.57265 1.57898 1.58155 1.59226 1.60394 1.61065 1.61882 1.62151 1.62578 1.64946 1.65885 1.66880 1.67628 1.68022 1.68082 1.69342 1.69446 1.70549 1.71420 1.71615 1.72773 1.73797 1.74094 1.75618 1.75731 1.76671 1.77518 1.79562 1.79769 1.80418 1.81569 1.82207 1.82907 1.83802 1.84182 1.85278 1.86026 1.87048 1.89143 1.89791 1.90582 1.92272 1.92980 1.94933 1.95082 1.95225 1.95940 1.96766 1.97830 1.99126 2.00872 2.02003 2.02592 2.03552 2.05072 2.05900 2.06441 2.06912 2.07965 2.09398 2.11279 2.12733 2.13537 2.13993 2.16736 2.17369 2.18611 2.20082 2.20569 2.22122 2.23823 2.25840 2.27508 2.28891 2.30771 2.32267 2.33572 2.34663 2.35892 2.37200 2.38100 2.40463 2.40810 2.41776 2.42702 2.44789 2.46541 2.47429 2.48652 2.49615 2.50994 2.51357 2.53656 2.54052 2.54580 2.55505 2.56488 2.56623 2.57434 2.57803 2.58903 2.59285 2.60741 2.63288 2.65395 2.66299 2.67169 2.68208 2.69765 2.70060 2.70257 2.71860 2.73472 2.74002 2.74698 2.75694 2.76518 2.76901 2.77353 2.78244 2.79224 2.80400 2.80611 2.81404 2.81754 2.82324 2.83013 2.84323 2.85300 2.85643 2.86430 2.86872 2.88143 2.88547 2.89649 2.90262 2.91322 2.92223 2.92396 2.93958 2.94493 2.94892 2.95658 2.96304 2.97651 3.00080 3.01105 3.02241 3.02761 3.04192 3.04636 3.05845 3.07895 3.10023 3.10168 3.11354 3.13265 3.16335 3.20772 3.21747 3.22687 3.23614 3.28136 3.30080 3.32247 3.33082 3.34087 3.37617 3.38956 3.41273 3.43005 3.44847 3.48810 3.52760 3.53558 3.54699 3.55346 3.57414 3.58251 3.60495 3.60548 3.69937 3.71101 3.72900 3.78828 3.79836 3.80494 3.82449 3.83898 3.84480 3.85562 3.90191 3.90790 3.92576 3.95516 3.97328 4.01013 4.01111 4.02654 4.05548 4.07701 4.13417 4.16158 4.25161 4.29185 4.36958 4.38169 4.43696 4.56476 4.68284 4.75328 4.82684 4.97436 5.01290 5.05421 5.07096 5.08291 5.09095 5.13015 5.13918 5.16260 5.20640 5.25570 5.31643 5.32223 5.33202 5.35565 5.61196 5.80799 5.89044 8.19892 17.37994 17.42271 17.58144 23.56707 23.74334 23.83120 23.84921 23.89243 23.91785 23.92155 23.93803 23.94509 23.97131 24.01769 24.04739 24.07003 24.10577 24.16908 35.53222 35.59784 35.68041 35.72129 49.87307 49.89504 49.92481 50.00016 50.02138 189.31410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.435923 -0.287959 -0.212557 -0.051768 -0.402225 -0.238998 -0.475771 -0.464677 -0.128573 -0.155253 0.108260 0.624079 -0.001389 -0.094538 -0.402875 -0.370505 0.308328 -0.665418 -0.144666 0.494282 0.459599 -0.564816 -0.464507 -0.620494 -0.213293 0.203869 0.189436 0.184906 0.185659 0.408846 0.171650 0.181464 0.181810 0.174428 0.176007 0.189971 0.194269 0.191918 0.186335 0.192612 0.516635 -0.00000 4.7443 8.3275 -7.4608 12.1458 -105.2244 -145.2343 -157.3460 2.8602 21.4558 5.5357 30.7105 -9.2994 -21.4111 2.8602 21.4558 5.5357 99.7654 149.2913 -41.9479 2.3292 21.2899 -96.7275 -1.3046 21.6110 -13.7425 -5.5075 -6678.6810 -2621.0237 -1451.7954 298.0134 130.5663 -128.9005 40.4429 128.6320 9.0902 -1687.0222 -1432.6030 -737.8147 60.4652 73.0515 -32.7317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-303 APULGAR 2022-03-26T00:00:00.000 0 Electronic spectrum sulfometuron_methyl CONF188 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1574.9698925 RMSD=4.017e-09 PG=C01 [X(C15H16N4O5S1)] 0 -1.4159439563 0.0305842937 -1.8002008713 0 -1.2182934383 -1.4089344372 -1.9915187271 0 -1.9196069182 0.828397114 -2.9170145301 0 -1.9968728598 -2.7860485625 1.2830859123 0 -0.4760273176 2.8110472406 -1.123959311 0 -0.2509019069 -1.4295173927 0.8568670593 0 0.1083483533 0.5990044812 -1.3762454138 0 1.5760160342 2.1456042448 -0.4220441048 0 3.6458885333 1.8521204262 0.535409841 0 2.4490330421 -0.0270497609 -0.3113692739 0 -2.4947910157 0.3014700187 -0.384097596 0 -2.4791170702 -0.5570639879 0.728479203 0 -3.4129894487 1.3422112905 -0.4816377473 0 -3.4230281282 -0.3513776192 1.7353052688 0 -4.328836175 1.5467096494 0.5490372026 0 -4.3359997923 0.6988065318 1.6513339114 0 0.3392905857 1.9055855079 -0.9819222875 0 -1.4474779593 -1.6211051536 0.939448853 0 2.6025381428 1.2695170518 -0.0555899104 0 4.6391517399 1.0344812449 0.9251482521 0 3.4298030776 -0.8548460415 0.0920664646 0 4.5591465266 -0.3448283333 0.7230938505 0 5.8229132518 1.6681870693 1.5858559603 0 3.2319289198 -2.3134341437 -0.1714937115 0 -1.0728185738 -3.8656522811 1.5890876794 0 -3.4215169335 1.9784748676 -1.3555702489 0 -3.4253660413 -1.0085487167 2.5955450591 0 -5.0385698041 2.3615031481 0.4770578859 0 -5.0525847027 0.8484768386 2.4497650596 0 1.730548342 3.1175452822 -0.1803155549 0 5.3558748582 -1.000050584 1.0482878008 0 6.2825103825 2.3954779712 0.9103044929 0 5.5054616416 2.2105309934 2.481169962 0 6.5688811426 0.9248522572 1.8671880676 0 4.0687004409 -2.9029804204 0.2030155621 0 2.3083305659 -2.6536655364 0.3058283691 0 3.1252426329 -2.4870955835 -1.2463013898 0 -0.4582636793 -4.0846533221 0.7157214016 0 -1.7016971441 -4.7155046736 1.8411347059 0 -0.4434718271 -3.5855004578 2.4340746947 0 0.7924643502 -0.1023248165 -1.0303941476 Gaussian 16 26-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H16N4O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2492999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4159,.0306,-1.8002;-1.2183,-1.4089,-1.9915;-1.9196,.8284,-2.917;-1.9969,-2.786,1.2831;-.476,2.811,-1.124;-.2509,-1.4295,.8569;.1083,.599,-1.3762;1.576,2.1456,-.422;3.6459,1.8521,.5354;2.449,-.0271,-.3114;-2.4948,.3015,-.3841;-2.4791,-.5571,.7285;-3.413,1.3422,-.4816;-3.423,-.3514,1.7353;-4.3288,1.5467,.549;-4.336,.6988,1.6513;.3393,1.9056,-.9819;-1.4475,-1.6211,.9394;2.6025,1.2695,-.0556;4.6392,1.0345,.9251;3.4298,-.8548,.0921;4.5591,-.3448,.7231;5.8229,1.6682,1.5859;3.2319,-2.3134,-.1715;-1.0728,-3.8657,1.5891;-3.4215,1.9785,-1.3556;-3.4254,-1.0085,2.5955;-5.0386,2.3615,.4771;-5.0526,.8485,2.4498;1.7305,3.1175,-.1803;5.3559,-1.0001,1.0483;6.2825,2.3955,.9103;5.5055,2.2105,2.4812;6.5689,.9249,1.8672;4.0687,-2.903,.203;2.3083,-2.6537,.3058;3.1252,-2.4871,-1.2463;-.4583,-4.0847,.7157;-1.7017,-4.7155,1.8411;-.4435,-3.5855,2.4341;.7925,-.1023,-1.0304; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point sulfometuron_methyl CONF188 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1277 A 1127 A 1127 1640 1277 95 95 2480.4289034551 41 41 41 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 -0.0463713795 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.465566 0.000000 1.462004 2.520721 0.000000 4.216344 3.636711 5.541753 0.000000 3.011930 4.371712 3.038070 6.279675 0.000000 3.247958 3.008251 4.703715 2.251722 4.685802 0.000000 1.681162 2.484021 2.557185 4.791929 2.301799 3.038215 0.000000 3.914646 4.786038 4.492137 6.324097 2.268564 4.213637 2.335919 0.000000 5.864744 6.378096 6.628875 7.342506 4.545683 5.104651 4.211759 2.299396 0.000000 4.142220 4.264011 5.158119 5.469958 4.155848 3.259040 2.646641 2.344106 2.383438 0.000000 1.800733 2.671841 2.650313 3.544036 3.304660 3.093760 2.801646 4.469199 6.399840 4.955261 0.000000 2.805333 3.116689 3.939820 2.347024 4.334521 2.396373 3.530062 5.007217 6.584614 5.064471 1.405402 0.000000 2.728949 3.829521 2.902629 4.707671 3.346013 4.412808 3.708436 5.053629 7.149976 6.022223 1.391310 2.437980 0.000000 4.083391 4.457409 5.029535 2.857629 5.182773 3.463585 4.801624 5.989951 7.500982 6.226971 2.404101 1.395340 2.789835 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4.157125 7.942258 6.523555 8.787676 8.015144 10.732199 10.016125 10.010833 6.266272 4.763262 6.147960 1.791830 0.000000 5.652509 4.992361 7.091941 2.092117 7.319596 2.678233 5.686223 6.714261 7.063676 5.344775 5.220972 4.027944 6.449942 4.452593 6.707384 5.841211 6.514121 2.664730 6.248824 7.032365 5.286183 6.201258 8.221210 4.681422 1.090213 7.361249 3.944420 7.766060 6.395649 7.516131 6.499029 9.128681 8.305782 8.356898 5.079681 3.601412 5.242841 1.789444 1.792099 0.000000 2.342506 2.583435 3.432333 4.509431 3.178925 2.532155 1.038985 2.457077 3.796528 1.807452 3.374433 3.742148 4.480364 5.047920 5.607284 5.842484 2.058985 3.347285 2.471550 4.462452 2.963404 4.161901 5.940109 3.402602 4.950111 4.710956 5.635492 6.507213 6.868779 3.459797 5.094266 6.336082 6.316069 6.543552 4.483157 3.254640 3.342993 4.524619 5.978959 5.065826 0.000000 C15H16N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2492999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;10;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.572,-.7993,1.4744;-1.5258,.4502,2.2389;-2.0637,-2.01,2.13;-2.2319,2.9782,-.2783;-.3294,-3.0051,-.1572;-.3928,1.6791,-.2623;.023,-1.0503,1.0059;1.6881,-1.984,-.3402;3.7747,-1.1983,-.9023;2.3532,.0996,.5032;-2.5313,-.5442,-.028;-2.5304,.6891,-.7018;-3.3493,-1.5921,-.4386;-3.3869,.8473,-1.7919;-4.1766,-1.4214,-1.5474;-4.198,-.2034,-2.2181;.4022,-2.0693,.1494;-1.595,1.8112,-.3748;2.6461,-.9711,-.2302;4.7067,-.2315,-.8399;3.2726,1.0803,.556;4.4821,.9411,-.1158;5.984,-.4683,-1.5827;2.9195,2.293,1.3565;-1.399,4.146,-.0421;-3.3499,-2.5258,.1061;-3.3999,1.7939,-2.3169;-4.8077,-2.2394,-1.872;-4.8468,-.0637,-3.0743;1.9499,-2.7639,-.9319;5.2305,1.721,-.0775;6.4694,-1.3754,-1.211;5.7755,-.6226,-2.6453;6.6708,.3712,-1.4742;3.717,3.0355,1.3276;1.9984,2.7373,.9684;2.7312,2.0114,2.3967;-.8629,4.0329,.9003;-2.0902,4.9834,.0055;-.6953,4.271,-.8653;.6563,-.227,1.033; 0.3180125 0.1447918 0.1237564 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= 1127 RedAO= T EigKep= 1.14D-06 NBF= 1127 NBsUse= 1124 1.00D-06 EigRej= 9.08D-07 NBFU= 1124 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= 1248 1248 1248 1248 1248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1574.97478401274 -1575.09968915967 -0.124905146933 -1575.09628105195 0.003408107723 -1575.10236054491 -0.006079492965 -1575.10249544329 -0.000134898377 -1575.10250873698 -0.000013293687 -1575.10251049657 -0.000001759596 -1575.10251063823 -0.000000141662 -1575.10251066076 -0.000000022524 -1575.10251066219 -0.000000001432 -1575.10251066225 -0.000000000062 -1575.10251066206 0.000000000192 -1575.10251066 12 1.569233669500e+03 -8.657679703647e+03 3.032949022965e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243429213 LenY= 4241797207 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.38736 0.39007 0.39287 0.39856 0.40397 0.40719 0.40885 0.41390 0.41647 0.41923 0.42278 0.42440 0.42969 0.43675 0.44174 0.44295 0.44616 0.44754 0.45159 0.45453 0.45935 0.46196 0.46622 0.46846 0.47408 0.47752 0.48112 0.48539 0.49287 0.49760 0.50105 0.50295 0.50811 0.50989 0.51682 0.51770 0.52029 0.52336 0.53031 0.53537 0.54035 0.54272 0.54902 0.54960 0.55585 0.55804 0.56328 0.56463 0.56764 0.57241 0.57342 0.57821 0.58130 0.58556 0.58677 0.58876 0.59826 0.60074 0.60268 0.60924 0.61218 0.61333 0.61956 0.62352 0.62625 0.62877 0.63437 0.63547 0.63923 0.64313 0.64710 0.64862 0.65470 0.65927 0.66167 0.66679 0.66719 0.67119 0.67488 0.67682 0.67903 0.68853 0.69149 0.69647 0.70015 0.70295 0.70555 0.70962 0.71100 0.71234 0.71805 0.72285 0.72359 0.72838 0.73179 0.73547 0.74206 0.74422 0.74600 0.75039 0.75255 0.75425 0.76475 0.76839 0.77177 0.77404 0.78335 0.78642 0.79241 0.79448 0.80183 0.80843 0.81191 0.81486 0.82211 0.82691 0.83705 0.84209 0.84445 0.84855 0.85055 0.85359 0.85730 0.86522 0.87160 0.87747 0.87944 0.88348 0.88956 0.89354 0.89683 0.90257 0.90884 0.91439 0.91617 0.92335 0.93024 0.93344 0.93881 0.94829 0.95606 0.96027 0.96181 0.96981 0.97387 0.97541 0.97722 0.98828 0.99391 0.99737 1.00255 1.00955 1.01598 1.01825 1.02146 1.02926 1.03012 1.03560 1.03760 1.04551 1.04889 1.05300 1.05661 1.06035 1.06632 1.07246 1.07736 1.07911 1.08569 1.09155 1.09672 1.09930 1.10314 1.10838 1.11478 1.11721 1.12232 1.12641 1.13102 1.13287 1.13808 1.13984 1.14362 1.14608 1.14956 1.15725 1.15967 1.16533 1.17015 1.17318 1.17798 1.17904 1.18156 1.18488 1.18940 1.19382 1.20026 1.20390 1.20704 1.21236 1.21757 1.22329 1.22667 1.22882 1.23251 1.23783 1.24343 1.24467 1.24951 1.25470 1.25738 1.25988 1.26429 1.26765 1.27579 1.28012 1.28222 1.28860 1.28958 1.29289 1.29491 1.29948 1.30230 1.31332 1.32102 1.32317 1.33064 1.33353 1.33529 1.34272 1.34368 1.34625 1.35311 1.35894 1.36645 1.37518 1.37681 1.38318 1.38926 1.39216 1.39593 1.40114 1.40456 1.40733 1.41082 1.41494 1.42103 1.42524 1.43424 1.43802 1.44236 1.44708 1.45794 1.46289 1.46870 1.47059 1.47874 1.48364 1.49188 1.49706 1.50416 1.50999 1.51525 1.52417 1.52766 1.53191 1.53758 1.54425 1.54957 1.55287 1.55533 1.56374 1.56538 1.57543 1.58399 1.59010 1.59843 1.60309 1.61951 1.62300 1.63082 1.64117 1.64581 1.65240 1.65425 1.66238 1.66783 1.67540 1.68854 1.69215 1.70492 1.71054 1.71628 1.72147 1.73112 1.73418 1.74462 1.75294 1.75955 1.77053 1.78200 1.78873 1.79927 1.80518 1.81171 1.81914 1.82598 1.83549 1.84177 1.85256 1.86266 1.87689 1.88152 1.88868 1.90166 1.90910 1.91213 1.91904 1.92158 1.93253 1.93750 1.94470 1.95062 1.95458 1.96284 1.96564 1.97850 1.98374 1.98611 2.00053 2.00827 2.02019 2.02507 2.03249 2.04196 2.04410 2.05330 2.05900 2.06580 2.07378 2.07691 2.08791 2.09851 2.10127 2.10803 2.11241 2.12050 2.13202 2.14214 2.15313 2.16388 2.16827 2.17136 2.17882 2.18161 2.19363 2.20565 2.21324 2.22336 2.22863 2.23652 2.25424 2.27629 2.27976 2.28964 2.30123 2.31392 2.32633 2.34139 2.35520 2.36452 2.37847 2.38380 2.39180 2.40424 2.41494 2.43136 2.43474 2.44220 2.44950 2.46655 2.47691 2.48813 2.50402 2.50659 2.51974 2.53003 2.53533 2.55634 2.56132 2.56953 2.57895 2.60052 2.60472 2.61788 2.62600 2.64536 2.65705 2.66071 2.68376 2.70415 2.70889 2.72159 2.73218 2.74121 2.76176 2.76826 2.77347 2.77679 2.78193 2.79314 2.80517 2.80700 2.81282 2.81757 2.82767 2.83371 2.83817 2.83928 2.85555 2.85664 2.87039 2.87635 2.88141 2.88978 2.89540 2.89773 2.90638 2.91475 2.91785 2.92220 2.93054 2.93671 2.94444 2.94794 2.95322 2.95360 2.96288 2.97306 2.97666 2.98447 2.99169 2.99665 3.00119 3.00507 3.01315 3.02775 3.03329 3.04339 3.05829 3.07333 3.08071 3.09762 3.10440 3.11133 3.11824 3.12310 3.13618 3.14458 3.15253 3.16405 3.17370 3.18177 3.18739 3.19085 3.20794 3.21517 3.22489 3.23065 3.23443 3.25024 3.25232 3.26266 3.26526 3.27145 3.28449 3.28866 3.30335 3.31044 3.31399 3.32439 3.32928 3.33596 3.33805 3.34387 3.35225 3.35568 3.36912 3.37277 3.37818 3.39360 3.40705 3.41719 3.42419 3.43905 3.44629 3.44800 3.45237 3.46122 3.46530 3.47318 3.49137 3.49849 3.51545 3.51741 3.51933 3.52502 3.53579 3.53968 3.55179 3.55860 3.57095 3.57454 3.57918 3.58300 3.58464 3.59429 3.60440 3.60705 3.61757 3.62281 3.62527 3.63532 3.64198 3.65152 3.65810 3.66401 3.66818 3.67239 3.67830 3.68589 3.69347 3.70030 3.70978 3.71577 3.72313 3.72580 3.73248 3.73353 3.75430 3.76701 3.77960 3.78887 3.79606 3.80261 3.80994 3.83220 3.83566 3.84789 3.86170 3.86342 3.87516 3.88984 3.90012 3.91119 3.91759 3.93662 3.94856 3.95303 3.95535 3.96708 3.98863 3.99420 3.99942 4.01672 4.03645 4.04090 4.05841 4.07790 4.09487 4.10488 4.11275 4.13127 4.13718 4.14630 4.16276 4.16987 4.17982 4.18608 4.19753 4.21336 4.21656 4.22259 4.22952 4.23994 4.24098 4.25458 4.25968 4.26540 4.27245 4.28105 4.28749 4.28889 4.29610 4.30960 4.31226 4.32170 4.32999 4.34245 4.34553 4.35293 4.36152 4.36573 4.37747 4.38511 4.38878 4.39356 4.40272 4.41608 4.42419 4.43783 4.44263 4.44947 4.46114 4.46785 4.47381 4.48223 4.49378 4.50108 4.51950 4.52184 4.52407 4.53147 4.53419 4.54415 4.57115 4.57857 4.58717 4.59186 4.59298 4.60887 4.61876 4.63305 4.64794 4.66520 4.67515 4.69192 4.70288 4.71342 4.72588 4.73117 4.73561 4.76795 4.77872 4.78498 4.80157 4.80914 4.82814 4.85428 4.85624 4.91800 4.92885 4.93375 4.95573 4.97056 4.97712 4.98775 5.01802 5.02512 5.03513 5.04149 5.05069 5.07236 5.09189 5.09485 5.10669 5.11069 5.12247 5.13161 5.14192 5.15283 5.17511 5.18895 5.19788 5.20229 5.22461 5.24801 5.24947 5.27167 5.27807 5.29524 5.30667 5.32581 5.36279 5.37519 5.37960 5.39638 5.40905 5.41662 5.43533 5.46925 5.48014 5.48705 5.54372 5.55745 5.57820 5.59246 5.61468 5.63324 5.63560 5.65211 5.66043 5.66868 5.68863 5.71411 5.72604 5.73988 5.75832 5.76303 5.76839 5.77687 5.78562 5.78926 5.82967 5.84393 5.85475 5.88123 5.89326 5.89922 5.93197 5.95157 5.96821 5.97613 6.00311 6.00553 6.04867 6.06968 6.12767 6.13661 6.18496 6.19269 6.23070 6.28436 6.32458 6.34440 6.36654 6.45891 6.51630 6.57525 6.59116 6.71138 6.85007 6.94478 6.96347 7.05855 7.07482 7.07995 7.11988 7.12448 7.14051 7.16302 7.17569 7.21895 7.22403 7.24240 7.26033 7.27430 7.29289 7.30424 7.31377 7.32751 7.32882 7.34985 7.35648 7.36329 7.36968 7.37483 7.39397 7.40562 7.41728 7.42138 7.42890 7.43781 7.44244 7.44963 7.45763 7.49552 7.54105 7.54514 7.56632 7.58318 7.60982 7.63037 7.65105 7.66581 7.68970 7.69769 7.80315 7.85062 7.85142 7.86052 7.89524 7.90261 7.93025 7.93821 7.94296 7.95270 7.96634 7.97110 8.00121 8.04039 8.05056 8.06001 8.07946 8.12475 8.13729 8.17720 8.20998 8.27546 8.28789 8.30931 8.32783 8.34807 8.38585 8.42644 8.48117 8.49244 8.59898 8.62168 8.67442 9.18798 9.36711 10.31590 10.32542 10.38483 10.43868 10.48120 10.51660 10.58292 10.63169 10.67459 10.71940 10.72616 10.75854 10.94777 10.98021 11.10224 11.15603 11.27947 11.45870 11.50891 11.71416 14.34687 14.36662 14.38614 14.40692 14.41635 14.42052 14.42793 14.44384 14.45336 14.45755 14.47012 14.47607 14.49473 14.51301 14.53566 14.66483 14.67509 14.69338 14.76903 14.78702 14.85972 14.95340 15.08113 15.09300 15.22732 17.86946 17.96761 18.28220 23.98136 24.29510 24.37924 24.44495 24.61755 24.92072 24.95018 25.11424 25.15709 25.17601 25.20931 25.34967 25.38424 25.57147 25.77326 35.95744 36.14673 36.30957 36.36974 50.08668 50.18238 50.22959 50.46370 50.48847 190.21515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.042183 -0.607989 -0.632169 -0.583652 -0.839507 -0.714168 -0.619890 -0.999562 -1.093591 -1.079489 0.191258 0.556854 -0.202551 -0.452200 -0.150528 -0.331361 1.406155 0.679550 1.329754 0.697282 0.790299 -0.763990 -0.282064 -0.374990 -0.060668 0.176585 0.166231 0.165980 0.166317 0.276766 0.144930 0.172936 0.173569 0.148965 0.150239 0.209630 0.187031 0.183075 0.164133 0.182582 0.426071 -0.00000 4.6701 8.2169 -7.2029 11.8831 -104.9681 -144.5428 -156.2931 2.4077 20.8816 5.3392 30.2999 -9.2748 -21.0251 2.4077 20.8816 5.3392 97.4425 145.4296 -38.6000 0.6389 21.6303 -93.8935 -1.6202 20.8266 -11.7490 -5.2079 -6677.2764 -2621.0360 -1442.1798 288.1362 122.6275 -129.0619 34.8312 121.7359 7.1223 -1680.8093 -1430.5015 -733.1223 57.5264 68.6923 -31.6471 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-303 APULGAR 2022-03-26T00:00:00.000 0 Single Point sulfometuron_methyl CONF188 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1575.1025107 RMSD=5.714e-09 Dipole=1.763241,-1.6501366,4.0031678 Quadrupole=25.2569908,-6.6225727,-18.634418,-4.8929012,-10.8103738,-2.0880282 PG=C01 [X(C15H16N4O5S1)] 0 -1.4159439563 0.0305842937 -1.8002008713 0 -1.2182934383 -1.4089344372 -1.9915187271 0 -1.9196069182 0.828397114 -2.9170145301 0 -1.9968728598 -2.7860485625 1.2830859123 0 -0.4760273176 2.8110472406 -1.123959311 0 -0.2509019069 -1.4295173927 0.8568670593 0 0.1083483533 0.5990044812 -1.3762454138 0 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