Gaussian 16 GINC-CIBELES2-305 APULGAR Optimization sulfometuron_methyl CONF189 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:-1.5745,.3001,1.5116;-2.1589,1.2633,2.4207;-1.435,-1.0831,1.9313;-1.9895,-3.0061,-.5388;-.5618,2.9146,.5648;-.195,-1.6956,-.8081;-.0348,.7701,1.1214;1.548,2.1968,.2115;3.6746,1.7736,-.49;2.38,.0385,.4547;-2.4762,.3292,-.0109;-2.3665,-.7359,-.9061;-3.3389,1.3862,-.2531;-3.1423,-.7222,-2.0556;-4.0928,1.394,-1.4174;-3.9942,.3432,-2.3142;.2537,2.017,.6286;-1.3863,-1.8515,-.7267;2.5764,1.2839,.0587;4.6763,.9171,-.6784;3.3673,-.8351,.2544;4.5551,-.4212,-.3226;5.9228,1.4514,-1.2936;3.1279,-2.2393,.6854;-1.1527,-4.1579,-.3721;-3.4376,2.1956,.4553;-3.0751,-1.5384,-2.7626;-4.762,2.2198,-1.6132;-4.585,.3444,-3.2197;1.7478,3.1281,-.1283;5.3644,-1.1168,-.4908;6.3269,2.2651,-.6905;6.6855,.6825,-1.392;5.7135,1.8585,-2.2835;3.9146,-2.9057,.3396;3.0863,-2.2961,1.7746;2.1694,-2.595,.3074;-.4939,-4.0418,.4881;-.5584,-4.3482,-1.265;-1.827,-4.9909,-.2005;.702,.0469,1.0125; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3309536/Gau-16305.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3309536/" 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 CONF189 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 1.4476 1.4522 1.6564 1.7697 1.3162 1.4334 1.2144 1.2042 1.3715 1.0382 1.3717 1.3836 1.0112 1.3218 1.3313 1.3215 1.3335 1.3957 1.3856 1.3869 1.4958 1.387 1.0802 1.3884 1.0819 1.385 1.0808 1.0812 1.3901 1.4892 1.3839 1.4883 1.0803 1.0905 1.0874 1.0907 1.0874 1.0915 1.09 1.0897 1.0893 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 119.4098 109.5359 108.8812 104.4198 108.2543 105.443 117.0006 122.5601 119.1276 116.5092 130.4193 114.1623 115.0695 116.4548 117.5355 119.9465 118.6974 121.2596 118.6921 122.9406 118.2508 119.3045 120.9154 119.7776 120.3455 119.9599 119.6892 120.0382 119.5292 120.4302 120.3461 119.4809 120.1722 123.3382 121.3816 115.2788 125.2064 111.7859 122.9298 114.7668 118.5712 126.6611 121.1738 117.2195 121.6052 120.1485 117.0984 122.7514 117.9981 120.9862 121.0157 110.4505 111.7619 110.3785 108.5336 107.1295 108.4433 111.6983 110.133 110.4164 108.2403 109.0271 107.1932 111.0436 111.3136 105.8043 109.6277 109.4268 109.542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -53.3379 142.496 177.6688 13.5027 63.6793 -100.4868 -162.229 14.2465 -30.9837 145.4918 80.3108 -103.2137 2.3121 179.1697 59.5925 -62.8493 178.2302 7.6449 -172.7916 172.1978 -8.2387 -171.8423 8.5849 0.938 -178.6349 173.7652 -5.9246 1.0378 -178.652 -178.6492 1.0113 0.536 -179.9009 177.6687 -1.9803 1.3601 -179.1052 176.3742 -7.6227 -0.0091 175.9941 -177.3824 2.0393 -0.9551 178.4666 0.9632 -179.8758 -175.2292 3.9318 115.8791 -67.18 -68.1011 108.8399 0.9683 -179.5969 -178.4601 0.9747 -0.9541 179.3661 179.8826 0.2029 -0.0273 179.6502 -179.4569 0.2206 -0.9978 179.05 179.4583 -0.4939 58.1707 179.1104 -60.114 -122.2681 -1.3285 119.4472 0.01 179.9621 -179.4975 0.4547 170.7885 -68.9019 49.2877 -9.6899 110.6196 -131.1907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2503.6688298435 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= 1.21D-06 NBF= 654 NBsUse= 652 1.00D-06 EigRej= 9.01D-07 NBFU= 652 Berny optimization. local minimum Step number 22 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00246 0.00442 0.00755 0.00931 0.01085 0.01259 0.01555 0.01701 0.01769 0.01822 0.01996 0.02015 0.02071 0.02244 0.02253 0.02262 0.02263 0.02269 0.02282 0.02302 0.02320 0.02493 0.02655 0.02792 0.02873 0.03562 0.05333 0.07059 0.07198 0.07278 0.07555 0.07589 0.08207 0.10255 0.10340 0.10762 0.11951 0.13989 0.14726 0.15480 0.15970 0.15987 0.15992 0.15998 0.15999 0.16000 0.16001 0.16004 0.16006 0.16017 0.16019 0.16033 0.16098 0.16640 0.19943 0.21984 0.22450 0.22683 0.23111 0.23361 0.23806 0.24688 0.24851 0.24899 0.25000 0.25001 0.25012 0.25123 0.25330 0.25951 0.26239 0.28215 0.28912 0.33136 0.33569 0.33715 0.34276 0.34626 0.34742 0.34787 0.34835 0.34878 0.35113 0.35183 0.35328 0.35560 0.35811 0.35858 0.35923 0.35975 0.36008 0.38915 0.40834 0.41342 0.43377 0.45269 0.45781 0.46177 0.47063 0.47186 0.47625 0.47905 0.48603 0.49573 0.51878 0.55302 0.57237 0.58698 0.59382 0.61698 0.62273 0.88929 0.95887 0.97451 1.02613 1.04138 -2.29363569e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.76281 2.76952 3.17688 3.40291 2.51911 2.74691 2.31813 2.29535 2.61571 1.96343 2.60523 2.64262 1.91505 2.51934 2.54025 2.51416 2.54235 2.65586 2.62919 2.63679 2.82888 2.63405 2.04289 2.63445 2.04570 2.62803 2.04649 2.04701 2.63870 2.82792 2.62780 2.82582 2.04391 2.06709 2.05986 2.06711 2.05972 2.06730 2.06718 2.06008 2.06022 2.05387 2.07462 1.89701 1.88830 1.81601 1.90838 1.86927 2.02785 2.14401 2.04070 2.01808 2.28611 1.98300 2.01133 2.02747 2.04639 2.12234 2.04067 2.11741 2.06421 2.15730 2.05926 2.08466 2.09683 2.10164 2.10668 2.07756 2.09876 2.09442 2.08500 2.10369 2.09863 2.08624 2.09832 2.15662 2.11152 2.01494 2.16682 1.95358 2.16181 2.00078 2.06629 2.21608 2.11363 2.04309 2.12645 2.09725 2.03851 2.14742 2.06518 2.10911 2.10889 1.91912 1.94603 1.91950 1.90218 1.87317 1.90224 1.94488 1.91865 1.91581 1.90349 1.90716 1.87236 1.91658 1.91697 1.83563 1.92528 1.93360 1.93392 -1.02391 2.55662 3.03238 0.32973 1.01242 -1.69023 -2.86461 0.19807 -0.58105 2.48163 1.37649 -1.84401 -0.01580 3.07961 1.05989 -1.06028 3.14110 0.22733 -2.92945 2.93518 -0.22160 -3.02846 0.12789 0.02848 -3.09836 3.07820 -0.05512 0.02236 -3.11096 -3.11888 0.01360 0.00856 -3.13758 3.10261 -0.02957 0.02278 -3.11699 3.04601 -0.17176 -0.01321 3.05220 -3.07297 0.05642 -0.01005 3.11934 0.02599 -3.13618 -3.04376 0.07726 2.32122 -0.86641 -0.89635 2.19921 0.02084 -3.13318 -3.10851 0.02065 -0.01564 3.12834 -3.13640 0.00758 -0.00824 3.13095 -3.13727 0.00192 -0.01312 3.12950 3.13324 -0.00733 1.03039 -3.14092 -1.02870 -2.11578 -0.00390 2.10831 -0.00323 3.13734 3.13643 -0.00619 3.12616 -1.04458 1.01102 -0.01356 2.09889 -2.12870 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 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0.00007 0.00003 0.00005 0.00000 -0.00004 -0.00005 -0.00005 -0.00004 -0.00009 -0.00007 -0.00012 0.00002 0.00007 -0.00003 0.00002 -0.00007 -0.00003 -0.00002 0.00002 0.00005 0.00001 -0.00004 0.00004 -0.00003 0.00001 -0.00001 -0.00002 0.00005 -0.00000 0.00009 0.00004 -0.00001 0.00002 -0.00005 -0.00002 -0.00008 -0.00005 -0.00003 -0.00001 -0.00014 -0.00019 -0.00019 -0.00024 0.00000 -0.00001 -0.00003 -0.00004 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00004 0.00006 -0.00004 -0.00002 0.00006 0.00005 0.00004 0.00014 0.00013 0.00012 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00004 0.00003 0.00004 0.00000 0.00002 -0.00005 0.00001 -0.00007 -0.00006 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00017 0.00020 -0.00014 0.00024 -0.00014 0.00023 -0.00012 -0.00002 -0.00013 -0.00003 -0.00014 -0.00004 0.00002 -0.00004 0.00000 -0.00000 0.00000 0.00038 0.00033 0.00000 -0.00005 -0.00022 -0.00017 0.00011 0.00017 0.00002 0.00002 -0.00032 -0.00031 0.00003 0.00002 -0.00002 0.00005 -0.00004 -0.00003 0.00003 0.00002 0.00019 0.00023 0.00008 0.00012 -0.00013 -0.00013 -0.00003 -0.00004 -0.00006 -0.00005 -0.00010 -0.00009 -0.00033 -0.00039 -0.00029 -0.00035 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 -0.00004 -0.00002 -0.00004 0.00006 0.00009 0.00005 0.00007 0.00002 0.00003 -0.00005 -0.00004 0.00019 0.00017 0.00019 0.00026 0.00024 0.00026 -0.00003 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 2.76283 2.76954 3.17691 3.40291 2.51909 2.74695 2.31811 2.29534 2.61571 1.96341 2.60521 2.64261 1.91505 2.51933 2.54025 2.51413 2.54235 2.65584 2.62919 2.63680 2.82886 2.63405 2.04288 2.63443 2.04570 2.62802 2.04649 2.04701 2.63869 2.82793 2.62779 2.82582 2.04391 2.06708 2.05985 2.06709 2.05972 2.06729 2.06717 2.06007 2.06021 2.05387 2.07458 1.89704 1.88833 1.81601 1.90840 1.86922 2.02786 2.14394 2.04064 2.01806 2.28613 1.98300 2.01133 2.02748 2.04640 2.12234 2.04066 2.11743 2.06420 2.15729 2.05928 2.08464 2.09686 2.10162 2.10668 2.07757 2.09875 2.09443 2.08500 2.10369 2.09863 2.08623 2.09832 2.15661 2.11151 2.01496 2.16683 1.95355 2.16182 2.00078 2.06630 2.21607 2.11362 2.04308 2.12647 2.09724 2.03850 2.14744 2.06519 2.10911 2.10889 1.91912 1.94604 1.91951 1.90216 1.87317 1.90225 1.94489 1.91866 1.91580 1.90349 1.90715 1.87236 1.91657 1.91695 1.83562 1.92529 1.93360 1.93393 -1.02408 2.55683 3.03224 0.32996 1.01228 -1.69000 -2.86473 0.19805 -0.58118 2.48160 1.37635 -1.84405 -0.01578 3.07956 1.05989 -1.06028 3.14111 0.22771 -2.92912 2.93519 -0.22165 -3.02868 0.12772 0.02859 -3.09819 3.07821 -0.05510 0.02204 -3.11128 -3.11885 0.01363 0.00854 -3.13753 3.10257 -0.02960 0.02282 -3.11697 3.04620 -0.17153 -0.01313 3.05233 -3.07310 0.05629 -0.01008 3.11930 0.02593 -3.13623 -3.04386 0.07717 2.32089 -0.86680 -0.89664 2.19886 0.02080 -3.13321 -3.10855 0.02063 -0.01565 3.12831 -3.13642 0.00754 -0.00818 3.13103 -3.13723 0.00199 -0.01309 3.12953 3.13319 -0.00737 1.03059 -3.14074 -1.02851 -2.11552 -0.00366 2.10857 -0.00326 3.13730 3.13641 -0.00621 3.12618 -1.04456 1.01104 -0.01355 2.09890 -2.12869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001749 0.000425 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.146756e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 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 1.462 1.4656 1.6811 1.8007 1.3331 1.4536 1.2267 1.2146 1.3842 1.039 1.3786 1.3984 1.0134 1.3332 1.3442 1.3304 1.3454 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 1.09 1.0939 1.09 1.094 1.0939 1.0901 1.0902 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 118.867 108.6908 108.1913 104.0494 109.3422 107.1014 116.1874 122.8428 116.9234 115.6273 130.9846 113.6176 115.2408 116.1655 117.2494 121.601 116.9218 121.3186 118.2706 123.6041 117.9871 119.4419 120.1393 120.415 120.7038 119.0355 120.2502 120.0015 119.4619 120.5327 120.2426 119.5326 120.2247 123.5653 120.9813 115.4476 124.1494 111.9317 123.8624 114.6361 118.3896 126.9723 121.1022 117.0605 121.8368 120.1637 116.7979 123.0384 118.3262 120.8432 120.8306 109.9577 111.4994 109.9794 108.9868 107.3248 108.9906 111.4334 109.9306 109.7676 109.062 109.272 107.2781 109.8117 109.8344 105.1736 110.3101 110.7868 110.8053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -58.6658 146.4838 173.7425 18.8921 58.0075 -96.8429 -164.1303 11.3485 -33.2919 142.1868 78.8672 -105.654 -0.9052 176.4486 60.727 -60.7495 179.972 13.0248 -167.8454 168.1736 -12.6966 -173.518 7.3277 1.6316 -177.5227 176.3678 -3.1583 1.2811 -178.245 -178.6987 0.7795 0.4903 -179.77 177.7667 -1.6942 1.3052 -178.5906 174.5237 -9.8409 -0.757 174.8784 -176.0679 3.2326 -0.5756 178.725 1.4892 -179.6897 -174.3946 4.4264 132.9959 -49.6414 -51.3571 126.0056 1.1938 -179.5183 -178.1048 1.1831 -0.8959 179.2409 -179.7026 0.4342 -0.4722 179.39 -179.7524 0.1098 -0.7515 179.3072 179.5213 -0.42 59.0372 -179.9613 -58.9403 -121.225 -0.2236 120.7974 -0.185 179.7563 179.7041 -0.3546 179.1159 -59.8498 57.927 -0.7767 120.2577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0467615377 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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8.303462 5.079798 5.243660 3.601892 1.789429 0.000000 5.989271 7.309564 5.085520 2.030091 8.181977 3.724393 6.471118 7.933645 8.569557 6.621726 5.545531 4.374370 6.709853 4.692310 6.912832 6.024006 7.481766 3.233097 7.612303 8.608691 6.655828 7.717087 9.870874 5.845230 1.086862 7.615116 4.156657 7.942317 6.523296 8.787681 8.015281 10.732308 10.012060 10.014066 6.266451 6.148973 4.763662 1.791834 1.792092 0.000000 2.342552 3.432266 2.583443 4.510007 3.178980 2.532439 1.039004 2.457054 3.796487 1.807357 3.374738 3.742655 4.480600 5.048503 5.607649 5.843005 2.059011 3.347804 2.471478 4.462376 2.963342 4.161825 5.940041 3.402550 4.950561 4.711002 5.636134 6.507518 6.869353 3.459775 5.094198 6.335807 6.543476 6.316185 4.483091 3.343212 3.254339 4.525147 5.066041 5.979484 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:-1.5718,-.7995,-1.4744;-2.0634,-2.0103,-2.1299;-1.5255,.45,-2.2389;-2.2321,2.9784,.2784;-.3292,-3.005,.1578;-.3931,1.6791,.2621;.0231,-1.0503,-1.0056;1.6883,-1.9839,.3404;3.775,-1.1982,.9024;2.3533,.0995,-.5033;-2.5313,-.5443,.0279;-2.5307,.6892,.7016;-3.3493,-1.5922,.4385;-3.3876,.8474,1.7914;-4.1769,-1.4215,1.547;-4.1987,-.2033,2.2176;.4023,-2.0693,-.149;-1.5952,1.8112,.3747;2.6462,-.9711,.2303;4.7068,-.2314,.8399;3.2727,1.0803,-.5561;4.4823,.9411,.1156;5.9841,-.4679,1.5829;2.9197,2.2928,-1.3569;-1.3991,4.146,.0424;-3.3497,-2.526,-.1061;-3.4009,1.7941,2.3162;-4.808,-2.2395,1.8716;-4.8477,-.0635,3.0735;1.9501,-2.7637,.9323;5.2306,1.7211,.0773;6.4679,-1.3769,1.214;6.6721,.3702,1.4716;5.7756,-.6184,2.6461;3.717,3.0354,-1.3277;2.7318,2.0111,-2.3971;1.9983,2.737,-.9691;-.863,4.0331,-.9001;-.6953,4.2708,.8655;-2.0902,4.9836,-.0049;.6566,-.2272,-1.0331; 0.3180224 0.1447820 0.1237468 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. 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 1.92403329e+00 2.85500617e+00 2.82419302e+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 -0.002330646 0.001384658 -0.006283290 -0.006336866 0.009965474 0.011092137 0.003019708 -0.015142305 0.006853943 -0.009175960 -0.005178650 0.001221632 -0.011666381 0.015513919 -0.001849990 0.017774941 0.000524430 -0.000320792 0.004799581 -0.003058221 0.004453712 -0.001173270 0.005884854 -0.000760138 0.001681829 0.011765384 -0.003440432 -0.008731587 -0.003819821 0.004659213 -0.003025643 -0.000046853 -0.001519541 0.001544785 -0.001986086 -0.000602838 -0.001913760 0.005273777 0.002184213 -0.000797303 -0.002902414 -0.004389892 -0.002659588 0.003595962 -0.000894669 -0.002537990 -0.000187257 -0.003766997 0.007546644 -0.005280917 -0.000149818 -0.009924482 0.007611599 -0.003043354 -0.000625146 0.000158725 0.000796158 0.007728223 -0.003040411 -0.002386609 0.003925298 -0.006918575 0.000085697 0.003877217 -0.002885949 -0.001001619 0.004023094 0.000658694 -0.001650721 -0.000491675 -0.004216432 0.000600345 0.005973084 -0.011768748 0.002002807 0.001211627 -0.000141124 0.001515934 0.000937547 -0.001448092 0.000248243 -0.000951308 0.001232006 -0.000200023 -0.000915079 -0.000004453 -0.001273575 -0.000472274 0.001834557 -0.000618182 0.000608887 -0.000541219 -0.000062277 0.000156839 0.001823917 0.001580913 0.001043086 -0.001811276 0.000046187 -0.001180326 0.000961320 -0.001897176 0.001801441 -0.000662687 -0.000734045 -0.000273440 0.000653751 0.002300975 -0.002026053 -0.000118432 -0.000749532 0.000191651 0.002591253 0.000698115 0.000118921 0.002140229 -0.001783718 -0.001908043 -0.000428576 -0.000005462 0.001152417 -0.001986014 -0.000955535 0.017774941 0.004583897 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1574.96989081000 -1574.96989237240 -0.000001562394 -1574.96989236861 0.000000003793 -1574.96989239440 -0.000000025793 -1574.96989239519 -0.000000000796 -1574.96989239550 -0.000000000304 -1574.96989239541 0.000000000092 -1574.96989239528 0.000000000124 -1574.96989239531 -0.000000000024 -1574.96989240 9 1.569754786093e+03 -8.657135751432e+03 3.032046312049e+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) PT227799.500S 2022-03-26T03:27:33.000 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 0.673187 -0.193972 -0.284746 0.014418 -0.404307 -0.179024 -0.574827 -0.472191 -0.130222 -0.176783 0.000054 0.720547 -0.042953 -0.050828 -0.396288 -0.312862 0.335011 -1.035029 -0.109405 0.495642 0.475382 -0.535852 -0.491055 -0.639226 -0.212954 0.198834 0.184232 0.181063 0.183048 0.408377 0.169982 0.179336 0.172802 0.182011 0.174826 0.196558 0.184631 0.191754 0.191713 0.182651 0.546464 -0.00000 -89.10068 -19.18815 -19.14703 -19.14693 -19.13412 -19.12227 -14.37230 -14.37068 -14.32930 -14.32519 -10.34217 -10.32939 -10.29979 -10.24236 -10.24085 -10.23921 -10.22656 -10.22250 -10.20638 -10.20165 -10.19785 -10.19672 -10.18119 -10.16709 -10.16658 -8.16141 -6.12454 -6.12390 -6.12222 -1.15392 -1.13012 -1.08878 -1.04398 -1.03984 -1.02581 -0.95954 -0.93474 -0.91302 -0.89665 -0.81268 -0.80082 -0.79559 -0.75496 -0.73837 -0.72011 -0.71058 -0.68221 -0.65745 -0.64589 -0.62196 -0.61218 -0.58671 -0.57235 -0.56708 -0.55148 -0.54365 -0.52479 -0.51290 -0.50822 -0.50075 -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 -0.37986 -0.37303 -0.36007 -0.34844 -0.34370 -0.33351 -0.33084 -0.32671 -0.32469 -0.31282 -0.31036 -0.30563 -0.28732 -0.28151 -0.27728 -0.25995 -0.07382 -0.05323 -0.04541 -0.04003 -0.00369 0.00212 0.00934 0.01198 0.01518 0.02109 0.02661 0.02944 0.03345 0.03518 0.03998 0.04345 0.04611 0.04969 0.05112 0.05346 0.05836 0.06185 0.06515 0.06920 0.07227 0.07504 0.07776 0.08169 0.08271 0.08627 0.08785 0.09081 0.09603 0.10049 0.10276 0.10363 0.10977 0.11325 0.11728 0.12088 0.12412 0.12573 0.12965 0.13190 0.13526 0.13662 0.13888 0.14712 0.14844 0.15051 0.15358 0.15698 0.16013 0.16751 0.16879 0.17061 0.17404 0.17642 0.17923 0.18233 0.18494 0.18900 0.19245 0.19460 0.19931 0.19999 0.20234 0.20565 0.20649 0.21160 0.21232 0.21376 0.21387 0.21887 0.21973 0.22268 0.22703 0.22867 0.23105 0.23340 0.23508 0.23868 0.24333 0.24463 0.24494 0.24771 0.25035 0.25477 0.25939 0.26138 0.26637 0.26757 0.26899 0.27129 0.27588 0.27952 0.28125 0.28512 0.28700 0.29322 0.29441 0.30009 0.30077 0.30226 0.30649 0.30881 0.31176 0.31688 0.32022 0.32143 0.32892 0.33157 0.33360 0.33868 0.34123 0.34331 0.34804 0.35067 0.35146 0.35629 0.35952 0.36369 0.36772 0.37101 0.37540 0.37991 0.38694 0.38924 0.39161 0.39392 0.39979 0.40794 0.40906 0.41965 0.42149 0.42687 0.42949 0.43303 0.44049 0.44679 0.45544 0.46005 0.46844 0.47415 0.47831 0.48640 0.49013 0.49423 0.49678 0.50088 0.51072 0.52040 0.52155 0.52868 0.54081 0.54666 0.54931 0.56102 0.56359 0.56568 0.57236 0.57925 0.58459 0.59333 0.59838 0.59982 0.60480 0.61108 0.61476 0.62607 0.62858 0.63516 0.64261 0.64716 0.64769 0.65326 0.65793 0.66562 0.67150 0.67743 0.68450 0.69040 0.69179 0.69873 0.70599 0.70873 0.71093 0.71997 0.72038 0.72525 0.72700 0.73559 0.74020 0.74964 0.75208 0.75481 0.76301 0.77331 0.77991 0.78334 0.80047 0.80542 0.81197 0.81336 0.81925 0.83431 0.83874 0.84593 0.84709 0.86467 0.86662 0.87129 0.88224 0.89169 0.89778 0.90343 0.91273 0.92374 0.92609 0.93334 0.93464 0.94101 0.94760 0.95211 0.96701 0.96770 0.97227 0.97894 0.98954 0.99183 0.99841 1.00622 1.01182 1.01845 1.02347 1.03200 1.03649 1.05101 1.05903 1.06337 1.07063 1.07904 1.09245 1.09843 1.10504 1.11355 1.11785 1.13270 1.13500 1.14345 1.16708 1.17469 1.18068 1.18998 1.19131 1.19536 1.21038 1.21878 1.22426 1.22931 1.24067 1.24529 1.25786 1.26159 1.26215 1.26962 1.27356 1.28061 1.29672 1.31057 1.31750 1.32960 1.34535 1.36110 1.37030 1.37230 1.38205 1.39414 1.39970 1.41219 1.41681 1.43219 1.44488 1.45392 1.45586 1.46117 1.48895 1.49553 1.50111 1.50760 1.51014 1.52146 1.53333 1.54095 1.54809 1.55160 1.56429 1.56637 1.57266 1.57896 1.58154 1.59222 1.60394 1.61065 1.61878 1.62153 1.62579 1.64945 1.65886 1.66881 1.67627 1.68022 1.68081 1.69342 1.69446 1.70548 1.71419 1.71616 1.72772 1.73796 1.74093 1.75619 1.75730 1.76670 1.77518 1.79560 1.79768 1.80417 1.81573 1.82206 1.82899 1.83801 1.84185 1.85274 1.86029 1.87053 1.89144 1.89792 1.90581 1.92271 1.92980 1.94934 1.95082 1.95226 1.95938 1.96765 1.97832 1.99127 2.00878 2.02003 2.02593 2.03550 2.05066 2.05900 2.06441 2.06912 2.07967 2.09398 2.11279 2.12733 2.13539 2.13993 2.16735 2.17364 2.18612 2.20085 2.20568 2.22117 2.23827 2.25839 2.27506 2.28891 2.30767 2.32267 2.33571 2.34659 2.35888 2.37202 2.38101 2.40464 2.40813 2.41773 2.42692 2.44788 2.46541 2.47427 2.48652 2.49608 2.50999 2.51357 2.53655 2.54056 2.54579 2.55502 2.56487 2.56626 2.57435 2.57805 2.58904 2.59283 2.60742 2.63285 2.65393 2.66299 2.67170 2.68207 2.69764 2.70058 2.70257 2.71858 2.73471 2.73999 2.74697 2.75695 2.76517 2.76901 2.77352 2.78243 2.79225 2.80398 2.80610 2.81405 2.81755 2.82323 2.83013 2.84323 2.85301 2.85644 2.86431 2.86872 2.88143 2.88545 2.89648 2.90262 2.91321 2.92221 2.92395 2.93952 2.94494 2.94895 2.95659 2.96304 2.97650 3.00080 3.01106 3.02238 3.02761 3.04191 3.04636 3.05843 3.07895 3.10025 3.10169 3.11353 3.13265 3.16334 3.20771 3.21746 3.22687 3.23612 3.28135 3.30080 3.32247 3.33081 3.34086 3.37616 3.38954 3.41272 3.43003 3.44844 3.48809 3.52759 3.53557 3.54699 3.55347 3.57413 3.58248 3.60494 3.60547 3.69935 3.71100 3.72897 3.78826 3.79835 3.80494 3.82449 3.83898 3.84481 3.85561 3.90189 3.90790 3.92573 3.95515 3.97323 4.01014 4.01111 4.02654 4.05550 4.07702 4.13415 4.16159 4.25159 4.29189 4.36958 4.38170 4.43694 4.56478 4.68284 4.75327 4.82684 4.97438 5.01290 5.05421 5.07095 5.08291 5.09096 5.13013 5.13915 5.16261 5.20640 5.25572 5.31642 5.32220 5.33201 5.35565 5.61198 5.80798 5.89044 8.19892 17.37995 17.42269 17.58145 23.56707 23.74333 23.83118 23.84919 23.89240 23.91784 23.92154 23.93801 23.94505 23.97131 24.01768 24.04737 24.07002 24.10577 24.16907 35.53222 35.59783 35.68040 35.72126 49.87307 49.89504 49.92481 50.00017 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 0.435925 -0.212583 -0.288005 -0.051826 -0.402246 -0.239079 -0.475904 -0.464665 -0.128586 -0.155275 0.108138 0.623617 -0.001277 -0.094408 -0.402939 -0.370634 0.308426 -0.664723 -0.144606 0.494136 0.459686 -0.564709 -0.464476 -0.620564 -0.213305 0.203875 0.189437 0.184908 0.185661 0.408823 0.171653 0.181313 0.174428 0.181969 0.176007 0.194283 0.189957 0.191912 0.192608 0.186334 0.516715 -0.00000 1.86604650e+00 3.27664798e+00 2.93507215e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7430 8.3284 7.4602 12.1455 -105.2151 -145.2378 -157.3453 2.8635 -21.4511 -5.5329 30.7177 -9.3050 -21.4126 2.8635 -21.4511 -5.5329 99.6886 149.2852 41.9357 2.3197 21.3254 96.7472 -1.2806 21.6161 13.7437 5.4969 -6679.3443 -2621.0778 -1451.6502 298.1838 -130.6032 -128.9269 -40.4075 -128.5140 -9.0724 -1687.1626 -1432.6460 -737.8123 -60.4682 -73.0727 -32.7117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1574.9698924 1.558E-9 7.158E-6 23.0148798,-6.387606,-16.6272738,-2.4732888,16.0247888,-0.9214016 C01 [X(C15H16N4O5S1)] 2.1429604 -2.5111313 -3.4547272 -0.000005679 -0.000002722 -0.000013534 -0.000003442 -0.000007311 0.000009951 -0.000002106 0.000000904 0.000004616 -0.000004142 0.000026863 -0.000006502 0.000009527 -0.000011183 0.000008435 -0.000018518 -0.000001102 -0.000010290 0.000017621 -0.000008660 0.000009935 -0.000011640 -0.000001179 0.000001623 -0.000001971 -0.000015829 0.000011241 0.000015464 0.000011796 -0.000005648 0.000005349 -0.000011663 -0.000009885 0.000004189 -0.000003093 0.000009620 0.000001472 0.000000351 0.000007749 -0.000003590 0.000011113 -0.000006475 0.000003039 0.000002765 0.000003949 -0.000000092 -0.000006116 0.000001352 -0.000003609 0.000004092 -0.000008227 0.000017039 -0.000007127 0.000011875 -0.000006125 -0.000000230 0.000003369 -0.000002265 0.000003762 -0.000004686 -0.000004778 -0.000001091 -0.000000204 -0.000004592 0.000007391 0.000002584 -0.000006009 0.000004364 0.000003189 -0.000000532 0.000004249 -0.000001617 0.000017787 -0.000017084 -0.000003811 -0.000004933 -0.000001766 -0.000000913 -0.000000074 0.000004508 -0.000004117 -0.000002198 -0.000000521 0.000004030 0.000002258 0.000003702 -0.000000651 0.000001813 -0.000000432 0.000009584 0.000000764 0.000002035 -0.000000083 0.000002023 0.000000385 0.000003800 0.000000634 0.000005799 0.000000442 0.000001371 0.000004754 0.000006578 -0.000001545 -0.000002211 -0.000002552 0.000001243 -0.000005367 -0.000004754 0.000002536 -0.000000932 -0.000002597 -0.000002856 -0.000000457 -0.000008008 -0.000003235 0.000003731 -0.000005574 0.000001435 0.000000919 -0.000006833 -0.000011633 0.000002593 -0.000006962 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:-1.5896,.4165,1.5814;-2.1848,1.44,2.4392;-1.4332,-.9429,2.1061;-1.9181,-3.0198,-.8402;-.5468,2.9822,.3974;-.2,-1.5915,-.5597;-.0233,.8857,1.1902;1.5523,2.1899,.062;3.6991,1.7033,-.6024;2.3982,.0526,.5218;-2.5246,.3585,.0436;-2.4166,-.7263,-.8435;-3.4318,1.3891,-.1814;-3.2575,-.7559,-1.9566;-4.2424,1.3532,-1.3148;-4.158,.2809,-2.1963;.2643,2.073,.5395;-1.3861,-1.8041,-.7126;2.5954,1.2605,.0001;4.7122,.8255,-.7031;3.4,-.8382,.4088;4.5921,-.4746,-.2081;5.9631,1.3033,-1.3714;3.1555,-2.2026,.9698;-.9858,-4.1345,-.8084;-3.5134,2.2041,.5242;-3.1883,-1.5883,-2.6453;-4.943,2.1592,-1.4943;-4.7932,.2445,-3.073;1.7441,3.0844,-.3739;5.4059,-1.1809,-.3013;6.3657,2.1679,-.8357;6.722,.5216,-1.4043;5.7411,1.6271,-2.3923;4.0148,-2.8556,.8177;2.9447,-2.133,2.041;2.2761,-2.6462,.4937;-.4607,-4.1499,.1468;-.2745,-4.0455,-1.6299;-1.6007,-5.0231,-.9249;.6799,.1292,1.0767; Gaussian 16 GINC-CIBELES2-305 APULGAR Optimization sulfometuron_methyl CONF189 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:-1.5896,.4165,1.5814;-2.1848,1.44,2.4392;-1.4332,-.9429,2.1061;-1.9181,-3.0198,-.8402;-.5468,2.9822,.3974;-.2,-1.5915,-.5597;-.0233,.8857,1.1902;1.5523,2.1899,.062;3.6991,1.7033,-.6024;2.3982,.0526,.5218;-2.5246,.3585,.0436;-2.4166,-.7263,-.8435;-3.4318,1.3891,-.1814;-3.2575,-.7559,-1.9566;-4.2424,1.3532,-1.3148;-4.158,.2809,-2.1963;.2643,2.073,.5395;-1.3861,-1.8041,-.7126;2.5954,1.2605,.0001;4.7122,.8255,-.7031;3.4,-.8382,.4088;4.5921,-.4746,-.2081;5.9631,1.3033,-1.3714;3.1555,-2.2026,.9698;-.9858,-4.1345,-.8084;-3.5134,2.2041,.5242;-3.1883,-1.5883,-2.6453;-4.943,2.1592,-1.4943;-4.7932,.2445,-3.073;1.7441,3.0844,-.3739;5.4059,-1.1809,-.3013;6.3657,2.1679,-.8357;6.722,.5216,-1.4043;5.7411,1.6271,-2.3923;4.0148,-2.8556,.8177;2.9447,-2.133,2.041;2.2761,-2.6462,.4937;-.4607,-4.1499,.1468;-.2745,-4.0455,-1.6299;-1.6007,-5.0231,-.9249;.6799,.1292,1.0767; Optimization sulfometuron_methyl CONF189 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/CONF189/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 1.462 1.4656 1.6811 1.8007 1.3331 1.4536 1.2267 1.2146 1.3842 1.039 1.3786 1.3984 1.0134 1.3332 1.3442 1.3304 1.3454 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 1.09 1.0939 1.09 1.094 1.0939 1.0901 1.0902 1.0869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 40 118.867 108.6908 108.1913 104.0494 109.3422 107.1014 116.1874 122.8428 116.9234 115.6273 130.9846 113.6176 115.2408 116.1655 117.2494 121.601 116.9218 121.3186 118.2706 123.6041 117.9871 119.4419 120.1393 120.415 120.7038 119.0355 120.2502 120.0015 119.4619 120.5327 120.2426 119.5326 120.2247 123.5653 120.9813 115.4476 124.1494 111.9317 123.8624 114.6361 118.3896 126.9723 121.1022 117.0605 121.8368 120.1637 116.7979 123.0384 118.3262 120.8432 120.8306 109.9577 111.4994 109.9794 108.9868 107.3248 108.9906 111.4334 109.9306 109.7676 109.062 109.272 107.2781 109.8117 109.8344 105.1736 110.3101 110.7868 110.8053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -58.6658 146.4838 173.7425 18.8921 58.0075 -96.8429 -164.1303 11.3485 -33.2919 142.1868 78.8672 -105.654 -0.9052 176.4486 60.727 -60.7495 179.972 13.0248 -167.8454 168.1736 -12.6966 -173.518 7.3277 1.6316 -177.5227 176.3678 -3.1583 1.2811 -178.245 -178.6987 0.7795 0.4903 -179.77 177.7667 -1.6942 1.3052 -178.5906 174.5237 -9.8409 -0.757 174.8784 -176.0679 3.2326 -0.5756 178.725 1.4892 -179.6897 -174.3946 4.4264 132.9959 -49.6414 -51.3571 126.0056 1.1938 -179.5183 -178.1048 1.1831 -0.8959 179.2409 -179.7026 0.4342 -0.4722 179.39 -179.7524 0.1098 -0.7515 179.3072 179.5213 -0.42 59.0372 -179.9613 -58.9403 -121.225 -0.2236 120.7974 -0.185 179.7563 179.7041 -0.3546 179.1159 -59.8498 57.927 -0.7767 120.2577 -121.9655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00215 0.00262 0.00412 0.00451 0.00557 0.00707 0.00836 0.01183 0.01334 0.01389 0.01694 0.01780 0.01965 0.02013 0.02165 0.02296 0.02396 0.02445 0.02551 0.02602 0.02718 0.02742 0.02807 0.03087 0.04740 0.05335 0.05348 0.05595 0.05597 0.05818 0.06823 0.07234 0.08148 0.08226 0.10629 0.10870 0.11117 0.11436 0.11542 0.11802 0.12105 0.12182 0.12268 0.12328 0.12425 0.12490 0.14071 0.14234 0.14648 0.14749 0.14831 0.15856 0.17125 0.17277 0.17863 0.18468 0.18547 0.18726 0.18973 0.19125 0.19338 0.20088 0.21112 0.21454 0.22068 0.22436 0.23108 0.23350 0.23924 0.24209 0.25244 0.26446 0.27778 0.29301 0.31083 0.31863 0.32169 0.32603 0.33283 0.33296 0.33650 0.33930 0.34119 0.34163 0.34450 0.34643 0.34674 0.35002 0.35342 0.35772 0.35906 0.36104 0.36291 0.36439 0.36663 0.37646 0.38810 0.41906 0.42746 0.45030 0.45265 0.45616 0.45717 0.45831 0.46053 0.50167 0.51122 0.52292 0.55113 0.56372 0.57161 0.57689 0.76194 0.81324 0.87525 Angle between quadratic step and forces= 83.59 degrees. 1 2 3 0.00110094 0.00000161 0.00000000 0.00000156 0.00000001 0.00000001 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 2.76281 2.76952 3.17688 3.40291 2.51911 2.74691 2.31813 2.29535 2.61571 1.96343 2.60523 2.64262 1.91505 2.51934 2.54025 2.51416 2.54235 2.65586 2.62919 2.63679 2.82888 2.63405 2.04289 2.63445 2.04570 2.62803 2.04649 2.04701 2.63870 2.82792 2.62780 2.82582 2.04391 2.06709 2.05986 2.06711 2.05972 2.06730 2.06718 2.06008 2.06022 2.05387 2.07462 1.89701 1.88830 1.81601 1.90838 1.86927 2.02785 2.14401 2.04070 2.01808 2.28611 1.98300 2.01133 2.02747 2.04639 2.12234 2.04067 2.11741 2.06421 2.15730 2.05926 2.08466 2.09683 2.10164 2.10668 2.07756 2.09876 2.09442 2.08500 2.10369 2.09863 2.08624 2.09832 2.15662 2.11152 2.01494 2.16682 1.95358 2.16181 2.00078 2.06629 2.21608 2.11363 2.04309 2.12645 2.09725 2.03851 2.14742 2.06518 2.10911 2.10889 1.91912 1.94603 1.91950 1.90218 1.87317 1.90224 1.94488 1.91865 1.91581 1.90349 1.90716 1.87236 1.91658 1.91697 1.83563 1.92528 1.93360 1.93392 -1.02391 2.55662 3.03238 0.32973 1.01242 -1.69023 -2.86461 0.19807 -0.58105 2.48163 1.37649 -1.84401 -0.01580 3.07961 1.05989 -1.06028 3.14110 0.22733 -2.92945 2.93518 -0.22160 -3.02846 0.12789 0.02848 -3.09836 3.07820 -0.05512 0.02236 -3.11096 -3.11888 0.01360 0.00856 -3.13758 3.10261 -0.02957 0.02278 -3.11699 3.04601 -0.17176 -0.01321 3.05220 -3.07297 0.05642 -0.01005 3.11934 0.02599 -3.13618 -3.04376 0.07726 2.32122 -0.86641 -0.89635 2.19921 0.02084 -3.13318 -3.10851 0.02065 -0.01564 3.12834 -3.13640 0.00758 -0.00824 3.13095 -3.13727 0.00192 -0.01312 3.12950 3.13324 -0.00733 1.03039 -3.14092 -1.02870 -2.11578 -0.00390 2.10831 -0.00323 3.13734 3.13643 -0.00619 3.12616 -1.04458 1.01102 -0.01356 2.09889 -2.12870 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00005 -0.00005 0.00009 -0.00002 -0.00003 0.00005 -0.00004 -0.00004 -0.00000 -0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00005 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00004 -0.00000 -0.00005 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00004 0.00003 0.00006 -0.00002 0.00001 -0.00005 0.00001 -0.00012 -0.00010 -0.00005 0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00003 0.00003 -0.00001 -0.00000 0.00001 -0.00002 0.00005 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00003 0.00000 0.00003 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00014 0.00002 0.00017 -0.00017 -0.00000 0.00013 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00000 -0.00003 -0.00005 -0.00002 0.00005 0.00001 0.00002 -0.00033 0.00041 -0.00029 0.00045 -0.00027 0.00047 -0.00009 0.00001 -0.00009 0.00002 -0.00013 -0.00003 0.00010 0.00002 -0.00009 -0.00011 -0.00010 0.00056 0.00051 -0.00018 -0.00023 -0.00014 -0.00009 0.00015 0.00020 -0.00010 -0.00009 -0.00040 -0.00038 0.00005 0.00003 0.00002 0.00033 -0.00008 -0.00007 0.00004 0.00003 0.00024 0.00024 0.00013 0.00014 -0.00015 -0.00013 -0.00005 -0.00003 -0.00011 -0.00007 -0.00012 -0.00008 -0.00073 -0.00081 -0.00073 -0.00080 -0.00005 -0.00005 -0.00007 -0.00007 0.00001 -0.00002 -0.00003 -0.00006 0.00007 0.00010 0.00007 0.00010 -0.00004 -0.00003 -0.00037 -0.00036 0.00359 0.00329 0.00358 0.00390 0.00360 0.00389 0.00001 -0.00000 0.00002 0.00001 -0.00018 -0.00019 -0.00018 -0.00019 -0.00020 -0.00019 0.00000 0.00000 0.00007 -0.00005 -0.00005 0.00009 -0.00002 -0.00003 0.00005 -0.00004 -0.00004 -0.00000 -0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00005 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00004 -0.00000 -0.00005 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00004 0.00003 0.00006 -0.00002 0.00001 -0.00005 0.00001 -0.00012 -0.00010 -0.00005 0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00003 0.00003 -0.00001 -0.00000 0.00001 -0.00002 0.00005 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00003 0.00000 0.00003 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00014 0.00002 0.00017 -0.00017 -0.00000 0.00013 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00000 -0.00003 -0.00005 -0.00002 0.00005 0.00001 0.00002 -0.00033 0.00041 -0.00029 0.00045 -0.00027 0.00047 -0.00009 0.00001 -0.00009 0.00002 -0.00013 -0.00003 0.00010 0.00002 -0.00009 -0.00011 -0.00010 0.00056 0.00051 -0.00018 -0.00023 -0.00014 -0.00009 0.00015 0.00020 -0.00010 -0.00009 -0.00040 -0.00038 0.00005 0.00003 0.00002 0.00033 -0.00008 -0.00007 0.00004 0.00003 0.00024 0.00024 0.00013 0.00014 -0.00015 -0.00013 -0.00005 -0.00003 -0.00011 -0.00007 -0.00012 -0.00008 -0.00073 -0.00081 -0.00073 -0.00080 -0.00005 -0.00005 -0.00007 -0.00007 0.00001 -0.00002 -0.00003 -0.00006 0.00007 0.00010 0.00007 0.00010 -0.00004 -0.00003 -0.00037 -0.00036 0.00359 0.00329 0.00358 0.00390 0.00360 0.00389 0.00001 -0.00000 0.00002 0.00001 -0.00018 -0.00019 -0.00018 -0.00019 -0.00020 -0.00019 2.76281 2.76953 3.17695 3.40286 2.51906 2.74700 2.31811 2.29532 2.61576 1.96340 2.60519 2.64262 1.91505 2.51932 2.54023 2.51412 2.54234 2.65582 2.62920 2.63681 2.82889 2.63404 2.04288 2.63443 2.04571 2.62805 2.04649 2.04701 2.63870 2.82792 2.62780 2.82582 2.04391 2.06713 2.05986 2.06705 2.05972 2.06729 2.06717 2.06006 2.06020 2.05387 2.07458 1.89704 1.88836 1.81599 1.90839 1.86922 2.02786 2.14389 2.04059 2.01802 2.28612 1.98302 2.01132 2.02750 2.04641 2.12229 2.04070 2.11744 2.06420 2.15730 2.05927 2.08463 2.09687 2.10161 2.10667 2.07757 2.09875 2.09442 2.08501 2.10369 2.09863 2.08623 2.09832 2.15659 2.11152 2.01497 2.16687 1.95355 2.16178 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 1.94605 1.91967 1.90201 1.87317 1.90237 1.94490 1.91867 1.91581 1.90346 1.90714 1.87235 1.91655 1.91693 1.83561 1.92533 1.93361 1.93394 -1.02424 2.55703 3.03209 0.33018 1.01215 -1.68976 -2.86470 0.19808 -0.58114 2.48164 1.37637 -1.84404 -0.01570 3.07963 1.05980 -1.06039 3.14101 0.22789 -2.92894 2.93500 -0.22183 -3.02860 0.12781 0.02863 -3.09815 3.07809 -0.05521 0.02196 -3.11134 -3.11883 0.01364 0.00858 -3.13725 3.10253 -0.02964 0.02282 -3.11696 3.04625 -0.17151 -0.01308 3.05234 -3.07312 0.05629 -0.01010 3.11930 0.02588 -3.13625 -3.04387 0.07718 2.32048 -0.86721 -0.89708 2.19841 0.02079 -3.13323 -3.10858 0.02058 -0.01562 3.12832 -3.13643 0.00752 -0.00817 3.13105 -3.13720 0.00202 -0.01316 3.12947 3.13287 -0.00769 1.03398 -3.13763 -1.02512 -2.11188 -0.00030 2.11220 -0.00322 3.13734 3.13645 -0.00618 3.12598 -1.04476 1.01084 -0.01375 2.09869 -2.12889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.007235 0.001101 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.098336e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 679 A 654 A 654 1042 679 95 95 2480.3991615576 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 -0.0463696639 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.462014 0.000000 1.465567 2.520764 0.000000 4.216670 5.542100 3.637146 0.000000 3.011994 3.038122 4.371770 6.279813 0.000000 3.247723 4.703491 3.007988 2.251729 4.685691 0.000000 1.681133 2.557142 2.484013 4.792184 2.301805 3.038093 0.000000 3.914665 4.492074 4.786025 6.324383 2.268587 4.213807 2.335907 0.000000 5.864754 6.628795 6.378057 7.342828 4.545705 5.105012 4.211757 2.299401 0.000000 4.142166 5.157988 4.263908 5.470349 4.155858 3.259374 2.646612 2.344106 2.383474 0.000000 1.800745 2.650281 2.671847 3.544214 3.304721 3.093609 2.801664 4.469424 6.400116 4.955456 0.000000 2.805385 3.939824 3.116720 2.347055 4.334636 2.396375 3.530186 5.007612 6.585117 5.064893 1.405423 0.000000 2.728949 2.902562 3.829527 4.707816 3.346044 4.412672 3.708413 5.053831 7.150240 6.022384 1.391306 2.437978 0.000000 4.083423 5.029490 4.457392 2.857469 5.182964 3.463735 4.801790 5.990528 7.501748 6.227565 2.404120 1.395331 2.789835 0.000000 4.037647 4.281729 4.986555 4.974950 4.386622 5.057865 4.928885 6.014438 7.981078 7.011510 2.405232 2.807047 1.393881 2.414636 0.000000 4.570180 5.169603 5.237640 4.213152 5.202411 4.674392 5.378646 6.430492 8.142364 7.100945 2.773268 2.424228 2.411532 1.394089 1.390695 0.000000 2.695581 3.163429 3.798877 5.709817 1.226701 3.853870 1.384175 1.378627 3.638532 2.938667 3.311106 4.115277 3.827263 5.160986 4.926049 5.500200 0.000000 3.199254 4.593018 2.947662 1.333058 4.984560 1.214646 3.565502 5.018590 6.178507 4.392266 2.558311 1.496977 3.829338 2.479578 4.299946 3.772563 4.395821 0.000000 4.552651 5.369450 5.051731 6.276814 3.604915 4.032603 2.900782 1.398414 1.333179 1.330437 5.199061 5.457043 6.031247 6.492357 6.963628 7.168799 2.526859 5.074669 0.000000 6.715590 7.603961 6.984674 7.665923 5.789658 5.476589 5.100388 3.525936 1.344240 2.729927 7.290290 7.297179 8.180148 8.221233 8.990972 9.011500 4.783783 6.641164 2.272635 0.000000 5.276885 6.364170 5.123681 5.882319 5.493025 3.803408 3.911735 3.564216 2.751559 1.345356 6.055346 5.951000 7.209907 7.065704 8.135046 8.072329 4.280762 5.009752 2.284539 2.392930 0.000000 6.496852 7.523250 6.471386 7.018500 6.222888 4.933062 5.010736 4.051257 2.386622 2.371443 7.169718 7.041935 8.237474 8.046821 9.089137 9.004819 5.077280 6.144957 2.653451 1.396341 1.390574 0.000000 8.157683 8.995905 8.476050 9.004653 6.951695 6.857297 6.524822 4.721840 2.424192 4.225699 8.656579 8.638147 9.470305 9.465807 10.205725 10.205959 6.059716 8.006286 3.636512 1.496473 3.784713 2.528580 0.000000 5.454277 6.629148 4.892220 5.448376 6.396620 3.737922 4.437391 4.763187 4.245372 2.420763 6.299245 6.042828 7.590598 7.195986 8.520005 8.347360 5.179235 4.859521 3.639659 3.793615 1.495360 2.537161 5.065057 0.000000 5.175740 6.562019 4.345212 1.453602 7.231556 2.673246 5.488477 6.870072 7.488088 5.545545 4.825068 3.696615 6.073468 4.230105 6.401324 5.611188 6.474002 2.366491 6.525747 7.555199 5.619879 6.698350 8.841595 4.903521 0.000000 2.830901 2.452744 4.090598 5.629823 3.069567 5.153626 3.789761 5.086731 7.317151 6.290902 2.148208 3.414713 1.081049 3.870625 2.153437 3.393433 3.779957 4.703258 6.203378 8.430166 7.554069 8.567950 9.706087 8.005655 6.952890 0.000000 4.943725 6.002451 5.106099 2.630729 6.093053 3.644070 5.554158 6.639060 7.902193 6.628081 3.385333 2.141281 3.872374 1.082539 3.396152 2.153121 5.955475 2.651370 6.968835 8.486282 7.300402 8.228829 9.681510 7.327286 3.835144 4.953146 0.000000 4.872630 4.857692 5.908013 6.033206 4.856188 6.118609 5.747344 6.679215 8.700019 7.899080 3.384698 3.889990 2.144898 3.398957 1.082954 2.153385 5.591010 5.382442 7.737452 9.778997 9.067110 9.975406 10.940326 9.522716 7.466010 2.473917 4.295087 0.000000 5.653012 6.214272 6.286676 4.889454 6.129507 5.548389 6.429457 7.340156 8.963913 8.042079 3.856483 3.400162 3.394876 2.146067 2.150369 1.083231 6.478516 4.623482 8.066425 9.813628 8.967934 9.839070 10.941388 9.247336 6.228997 4.291620 2.473413 2.486161 0.000000 4.696165 5.104222 5.697809 7.133712 2.419384 5.067395 3.225639 1.013403 2.404597 3.228296 5.082026 5.661567 5.449801 6.501445 6.302359 6.783433 2.011727 5.814691 2.047234 3.744474 4.329163 4.561270 4.686951 5.634701 7.730101 5.405778 7.163918 6.843129 7.621431 0.000000 7.418421 8.485136 7.254357 7.570519 7.297563 5.626876 5.997644 5.132676 3.364827 3.353395 8.085923 7.854475 9.204547 8.830316 10.026840 9.858783 6.142538 6.832928 3.735020 2.160605 2.155267 1.081592 2.761613 2.779218 7.059395 9.575644 8.917403 10.939806 10.664670 5.622013 0.000000 8.496837 9.185066 8.896885 9.774092 7.068726 7.570867 6.824105 4.896490 2.716778 4.696615 9.115138 9.246943 9.850150 10.119826 10.650105 10.777759 6.255228 8.711064 3.967031 2.133870 4.402303 3.243804 1.093855 5.715428 9.683268 9.972341 10.424123 11.327911 11.542368 4.734253 3.524304 0.000000 8.832208 9.744052 8.998626 9.354700 7.882691 7.286484 7.236281 5.626676 3.343240 4.756576 9.360752 9.240483 10.263890 10.076058 10.996230 10.911426 6.920084 8.463378 4.421265 2.150173 4.021405 2.638154 1.090031 5.077149 9.024659 10.550516 10.208100 11.779763 11.638771 5.692978 2.418052 1.777790 0.000000 8.425836 9.284262 8.849383 9.092064 7.011169 7.001061 6.827371 4.887385 2.716460 4.705947 8.710082 8.630523 9.438546 9.318947 10.045166 9.992097 6.228138 8.086527 3.969086 2.134150 4.405059 3.241647 1.093865 5.714537 8.997584 9.720307 9.494025 10.734970 10.646400 4.708925 3.517041 1.762295 1.777841 0.000000 6.534435 7.714654 5.915969 6.162329 7.420613 4.610824 5.517445 5.665008 4.785434 3.340497 7.327597 6.975438 8.629432 8.061693 9.510093 9.258300 6.199588 5.711111 4.430141 4.043574 2.148324 2.656139 5.087722 1.089959 5.411595 9.075226 8.092111 10.523108 10.115747 6.469967 2.447947 5.787608 4.865407 5.777548 0.000000 5.222161 6.263908 4.537243 5.721377 6.407656 4.116574 4.318031 4.954079 4.719565 2.717329 6.333315 6.248442 7.616025 7.506261 8.664215 8.615679 5.208627 5.142577 3.975380 4.405395 2.132638 3.243899 5.706432 1.093967 5.251080 7.925763 7.737649 9.650772 9.574980 5.873255 3.528553 6.202948 5.760663 6.450832 1.778655 0.000000 5.050415 6.354605 4.388593 4.417058 6.297391 2.890215 4.271564 4.908941 4.705778 2.701688 5.681362 5.243682 7.022777 6.340171 7.858511 7.563196 5.130289 3.946661 3.950685 4.406789 2.130538 3.251443 5.715815 1.093905 3.814576 7.552747 6.390010 8.897176 8.429270 5.820267 3.546088 6.454997 5.779531 6.212608 1.780925 1.761889 0.000000 4.917855 6.282919 3.881946 2.091780 7.137106 2.666949 5.161130 6.652262 7.219819 5.096591 4.959485 4.065466 6.294159 4.874994 6.835337 6.228389 6.277290 2.664165 6.215644 7.227497 5.093275 6.258129 8.561963 4.188796 1.090147 7.059383 4.668777 7.911372 6.960505 7.580768 6.590363 9.353046 8.707451 8.847798 4.706887 4.387751 3.141937 0.000000 5.652542 7.092006 4.992547 2.092117 7.319340 2.678173 5.686131 6.714119 7.063581 5.344840 5.220946 4.027929 6.449898 4.452601 6.707353 5.841212 6.513959 2.664700 6.248754 7.032321 5.286325 6.201301 8.220948 4.681809 1.090219 7.361182 3.944445 7.766024 6.395665 7.515829 6.499101 9.128479 8.358242 8.303462 5.079798 5.243660 3.601892 1.789429 0.000000 5.989271 7.309564 5.085520 2.030091 8.181977 3.724393 6.471118 7.933645 8.569557 6.621726 5.545531 4.374370 6.709853 4.692310 6.912832 6.024006 7.481766 3.233097 7.612303 8.608691 6.655828 7.717087 9.870874 5.845230 1.086862 7.615116 4.156657 7.942317 6.523296 8.787681 8.015281 10.732308 10.012060 10.014066 6.266451 6.148973 4.763662 1.791834 1.792092 0.000000 2.342552 3.432266 2.583443 4.510007 3.178980 2.532439 1.039004 2.457054 3.796487 1.807357 3.374738 3.742655 4.480600 5.048503 5.607649 5.843005 2.059011 3.347804 2.471478 4.462376 2.963342 4.161825 5.940041 3.402550 4.950561 4.711002 5.636134 6.507518 6.869353 3.459775 5.094198 6.335807 6.543476 6.316185 4.483091 3.343212 3.254339 4.525147 5.066041 5.979484 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:-1.5718,-.7995,-1.4744;-2.0634,-2.0103,-2.1299;-1.5255,.45,-2.2389;-2.2321,2.9784,.2784;-.3292,-3.005,.1578;-.3931,1.6791,.2621;.0231,-1.0503,-1.0056;1.6883,-1.9839,.3404;3.775,-1.1982,.9024;2.3533,.0995,-.5033;-2.5313,-.5443,.0279;-2.5307,.6892,.7016;-3.3493,-1.5922,.4385;-3.3876,.8474,1.7914;-4.1769,-1.4215,1.547;-4.1987,-.2033,2.2176;.4023,-2.0693,-.149;-1.5952,1.8112,.3747;2.6462,-.9711,.2303;4.7068,-.2314,.8399;3.2727,1.0803,-.5561;4.4823,.9411,.1156;5.9841,-.4679,1.5829;2.9197,2.2928,-1.3569;-1.3991,4.146,.0424;-3.3497,-2.526,-.1061;-3.4009,1.7941,2.3162;-4.808,-2.2395,1.8716;-4.8477,-.0635,3.0735;1.9501,-2.7637,.9323;5.2306,1.7211,.0773;6.4679,-1.3769,1.214;6.6721,.3702,1.4716;5.7756,-.6184,2.6461;3.717,3.0354,-1.3277;2.7318,2.0111,-2.3971;1.9983,2.737,-.9691;-.863,4.0331,-.9001;-.6953,4.2708,.8655;-2.0902,4.9836,-.0049;.6566,-.2272,-1.0331; 0.3180224 0.1447820 0.1237468 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 -1574.96989239556 -1574.96989239545 0.000000000110 -1574.96989240 2 1.569754785495e+03 -8.657135749944e+03 3.032046311159e+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 9.85D-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= 8.83D-06 1.88D-04. 112 vectors produced by pass 5 Test12= 5.29D-14 1.00D-09 XBig12= 1.71D-08 6.41D-06. 56 vectors produced by pass 6 Test12= 5.29D-14 1.00D-09 XBig12= 2.27D-11 3.21D-07. 5 vectors produced by pass 7 Test12= 5.29D-14 1.00D-09 XBig12= 3.34D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 788 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. 386.491 44.183 374.071 -7.985 -22.740 293.578 388.053 44.248 398.372 -9.625 -23.613 312.634 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT122439.600S 2022-03-26T04:52:45.000 -89.10068 -19.18815 -19.14703 -19.14693 -19.13412 -19.12227 -14.37230 -14.37068 -14.32930 -14.32519 -10.34217 -10.32939 -10.29979 -10.24236 -10.24085 -10.23921 -10.22656 -10.22250 -10.20638 -10.20165 -10.19785 -10.19672 -10.18119 -10.16709 -10.16658 -8.16141 -6.12454 -6.12390 -6.12222 -1.15392 -1.13012 -1.08878 -1.04398 -1.03984 -1.02581 -0.95954 -0.93474 -0.91302 -0.89665 -0.81268 -0.80082 -0.79559 -0.75496 -0.73837 -0.72011 -0.71058 -0.68221 -0.65745 -0.64589 -0.62196 -0.61218 -0.58671 -0.57235 -0.56708 -0.55148 -0.54365 -0.52479 -0.51290 -0.50822 -0.50075 -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 -0.37986 -0.37303 -0.36007 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3.80494 3.82449 3.83898 3.84481 3.85561 3.90189 3.90790 3.92573 3.95515 3.97323 4.01014 4.01111 4.02654 4.05550 4.07702 4.13415 4.16159 4.25159 4.29189 4.36958 4.38170 4.43694 4.56478 4.68284 4.75327 4.82684 4.97438 5.01290 5.05421 5.07095 5.08291 5.09096 5.13013 5.13915 5.16261 5.20640 5.25572 5.31642 5.32220 5.33201 5.35565 5.61198 5.80798 5.89044 8.19892 17.37995 17.42269 17.58145 23.56707 23.74333 23.83118 23.84919 23.89240 23.91784 23.92154 23.93801 23.94505 23.97131 24.01768 24.04737 24.07002 24.10577 24.16907 35.53222 35.59783 35.68040 35.72126 49.87307 49.89504 49.92481 50.00017 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 0.435925 -0.212583 -0.288005 -0.051826 -0.402246 -0.239079 -0.475904 -0.464665 -0.128586 -0.155275 0.108138 0.623617 -0.001277 -0.094408 -0.402939 -0.370634 0.308426 -0.664723 -0.144606 0.494136 0.459686 -0.564709 -0.464476 -0.620564 -0.213305 0.203875 0.189437 0.184908 0.185661 0.408823 0.171653 0.181313 0.174428 0.181969 0.176007 0.194283 0.189957 0.191912 0.192608 0.186334 0.516715 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 0.435925 -0.212583 -0.288005 -0.051826 -0.402246 -0.239079 0.040811 -0.055843 -0.128586 -0.155275 0.108138 0.623617 0.202598 0.095029 -0.218031 -0.184973 0.308426 -0.664723 -0.144606 0.494136 0.459686 -0.393056 0.073233 -0.060317 0.357549 0.00000 1.86604647e+00 3.27664800e+00 2.93507216e+00 3.86491152e+02 4.41827284e+01 3.74071086e+02 -7.98469988e+00 -2.27404357e+01 2.93578127e+02 -10.5830 -6.8840 -4.0362 0.0007 0.0013 0.0021 13.5953 22.1179 32.0031 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 12.7422 22.1143 31.9531 36.6559 59.8106 66.5885 74.3685 81.6894 93.0748 100.9105 122.4860 147.3194 177.4936 178.5720 182.5771 182.7837 206.4194 219.9635 231.6366 241.5404 256.0552 272.8939 287.4339 315.7411 332.7613 353.4939 397.1591 415.1528 427.4314 455.9080 469.2563 520.9810 548.1760 560.8517 564.7630 566.1803 569.6419 587.9532 648.9912 656.8218 668.3496 722.7142 726.3251 728.3050 750.1857 763.9926 769.8304 800.7520 804.4155 838.7179 861.3357 867.5477 902.0042 950.7426 964.1704 990.2833 990.9798 1019.1083 1024.3068 1031.3132 1038.0046 1045.7014 1053.0962 1059.7630 1065.9232 1092.2919 1116.7533 1127.2062 1155.9223 1168.6253 1189.9730 1203.2245 1212.2226 1238.7845 1256.5663 1278.7428 1280.4963 1297.4174 1331.0871 1353.6784 1364.5494 1397.4260 1403.3787 1454.9001 1457.7395 1458.8573 1459.2652 1462.6118 1466.4884 1467.7807 1470.9213 1476.3088 1480.2475 1502.6894 1523.6292 1577.7353 1604.4633 1626.0691 1627.6966 1674.2663 1712.0876 3035.3942 3036.5138 3060.1162 3091.6247 3092.7723 3105.0880 3131.1445 3132.9136 3143.7317 3176.4700 3189.4370 3200.5862 3208.8242 3211.0754 3223.6861 3581.4746 5.0984 4.8237 5.1676 5.7087 4.2466 1.0713 4.4833 1.2195 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0.8923 1.4730 0.5587 0.8649 0.2354 0.8676 1.6378 1.8018 1.2311 1.5081 0.4966 3.1941 0.6064 1.1893 1.1423 2.0815 2.1599 0.5423 1.8724 0.6846 3.4488 1.8938 1.8842 0.8161 3.0359 0.8330 1.8777 4.8733 0.9946 1.0982 1.0625 1.9699 5.2879 2.2544 2.3192 1.3289 1.0303 0.9176 1.3527 1.3258 4.6797 4.7829 4.3106 4.2589 1.4891 7.9508 2.6569 2.9265 1.4161 1.6193 3.1599 1.3405 1.3320 2.1389 2.1001 1.5109 1.6906 1.3473 1.3410 2.1245 3.2520 3.2695 9.4456 8.4894 9.4657 9.5668 10.4365 20.1133 5.6326 5.6365 5.6793 6.1972 6.2022 6.1574 6.3683 6.3744 6.4587 6.5840 6.5237 6.5906 6.6524 6.6452 6.6989 8.1469 1.6374 0.9269 2.9957 8.2216 0.8219 1.6770 0.2613 0.4454 2.3011 2.7464 1.5906 1.1960 1.0411 4.7190 0.9641 0.1833 2.6003 1.2675 10.4868 18.0082 6.0145 10.6553 11.4820 17.0816 13.7678 11.4319 14.6266 1.3069 55.4954 17.4724 11.9321 149.3337 81.4133 69.3001 223.6541 20.1478 33.0163 170.5942 9.3570 5.1132 63.7383 57.8740 10.6919 151.9149 55.1385 83.4979 28.7513 33.4845 34.6507 8.1033 17.2259 134.0743 3.2801 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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 CONF189 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 2480.3991615576 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 -0.0463696639 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.462014 0.000000 1.465567 2.520764 0.000000 4.216670 5.542100 3.637146 0.000000 3.011994 3.038122 4.371770 6.279813 0.000000 3.247723 4.703491 3.007988 2.251729 4.685691 0.000000 1.681133 2.557142 2.484013 4.792184 2.301805 3.038093 0.000000 3.914665 4.492074 4.786025 6.324383 2.268587 4.213807 2.335907 0.000000 5.864754 6.628795 6.378057 7.342828 4.545705 5.105012 4.211757 2.299401 0.000000 4.142166 5.157988 4.263908 5.470349 4.155858 3.259374 2.646612 2.344106 2.383474 0.000000 1.800745 2.650281 2.671847 3.544214 3.304721 3.093609 2.801664 4.469424 6.400116 4.955456 0.000000 2.805385 3.939824 3.116720 2.347055 4.334636 2.396375 3.530186 5.007612 6.585117 5.064893 1.405423 0.000000 2.728949 2.902562 3.829527 4.707816 3.346044 4.412672 3.708413 5.053831 7.150240 6.022384 1.391306 2.437978 0.000000 4.083423 5.029490 4.457392 2.857469 5.182964 3.463735 4.801790 5.990528 7.501748 6.227565 2.404120 1.395331 2.789835 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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:-1.5718,-.7995,-1.4744;-2.0634,-2.0103,-2.1299;-1.5255,.45,-2.2389;-2.2321,2.9784,.2784;-.3292,-3.005,.1578;-.3931,1.6791,.2621;.0231,-1.0503,-1.0056;1.6883,-1.9839,.3404;3.775,-1.1982,.9024;2.3533,.0995,-.5033;-2.5313,-.5443,.0279;-2.5307,.6892,.7016;-3.3493,-1.5922,.4385;-3.3876,.8474,1.7914;-4.1769,-1.4215,1.547;-4.1987,-.2033,2.2176;.4023,-2.0693,-.149;-1.5952,1.8112,.3747;2.6462,-.9711,.2303;4.7068,-.2314,.8399;3.2727,1.0803,-.5561;4.4823,.9411,.1156;5.9841,-.4679,1.5829;2.9197,2.2928,-1.3569;-1.3991,4.146,.0424;-3.3497,-2.526,-.1061;-3.4009,1.7941,2.3162;-4.808,-2.2395,1.8716;-4.8477,-.0635,3.0735;1.9501,-2.7637,.9323;5.2306,1.7211,.0773;6.4679,-1.3769,1.214;6.6721,.3702,1.4716;5.7756,-.6184,2.6461;3.717,3.0354,-1.3277;2.7318,2.0111,-2.3971;1.9983,2.737,-.9691;-.863,4.0331,-.9001;-.6953,4.2708,.8655;-2.0902,4.9836,-.0049;.6566,-.2272,-1.0331; 0.3180224 0.1447820 0.1237468 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 -1574.96989239538 -1574.96989240 1 1.569754785667e+03 -8.657135750602e+03 3.032046311645e+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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2.47427 2.48652 2.49608 2.50999 2.51357 2.53655 2.54056 2.54579 2.55502 2.56487 2.56626 2.57435 2.57805 2.58904 2.59283 2.60742 2.63285 2.65393 2.66299 2.67170 2.68207 2.69764 2.70058 2.70257 2.71858 2.73471 2.73999 2.74697 2.75695 2.76517 2.76901 2.77352 2.78243 2.79225 2.80398 2.80610 2.81405 2.81755 2.82323 2.83013 2.84323 2.85301 2.85644 2.86431 2.86872 2.88143 2.88545 2.89648 2.90262 2.91321 2.92221 2.92395 2.93952 2.94494 2.94895 2.95659 2.96304 2.97650 3.00080 3.01106 3.02238 3.02761 3.04191 3.04636 3.05843 3.07895 3.10025 3.10169 3.11353 3.13265 3.16334 3.20771 3.21746 3.22687 3.23612 3.28135 3.30080 3.32247 3.33081 3.34086 3.37616 3.38954 3.41272 3.43003 3.44844 3.48809 3.52759 3.53557 3.54699 3.55347 3.57413 3.58249 3.60494 3.60547 3.69935 3.71100 3.72897 3.78826 3.79835 3.80494 3.82449 3.83898 3.84481 3.85561 3.90189 3.90790 3.92573 3.95515 3.97323 4.01014 4.01111 4.02654 4.05550 4.07702 4.13415 4.16159 4.25159 4.29189 4.36958 4.38170 4.43694 4.56478 4.68284 4.75327 4.82684 4.97438 5.01290 5.05421 5.07095 5.08291 5.09096 5.13013 5.13915 5.16261 5.20640 5.25572 5.31642 5.32220 5.33201 5.35565 5.61198 5.80798 5.89044 8.19892 17.37995 17.42269 17.58145 23.56707 23.74333 23.83118 23.84919 23.89240 23.91784 23.92154 23.93801 23.94505 23.97131 24.01768 24.04737 24.07002 24.10577 24.16907 35.53222 35.59783 35.68040 35.72126 49.87307 49.89504 49.92481 50.00017 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 0.435925 -0.212583 -0.288005 -0.051826 -0.402246 -0.239079 -0.475904 -0.464665 -0.128586 -0.155275 0.108138 0.623617 -0.001277 -0.094408 -0.402939 -0.370634 0.308426 -0.664724 -0.144606 0.494136 0.459686 -0.564709 -0.464476 -0.620564 -0.213305 0.203875 0.189437 0.184908 0.185661 0.408823 0.171653 0.181313 0.174428 0.181969 0.176007 0.194283 0.189957 0.191912 0.192608 0.186334 0.516715 -0.00000 4.7430 8.3284 7.4602 12.1455 -105.2151 -145.2378 -157.3453 2.8635 -21.4511 -5.5329 30.7177 -9.3050 -21.4126 2.8635 -21.4511 -5.5329 99.6886 149.2852 41.9357 2.3197 21.3254 96.7472 -1.2806 21.6161 13.7437 5.4969 -6679.3443 -2621.0779 -1451.6502 298.1838 -130.6033 -128.9269 -40.4075 -128.5140 -9.0724 -1687.1627 -1432.6460 -737.8123 -60.4682 -73.0727 -32.7117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-305 APULGAR 2022-03-26T00:00:00.000 0 Wavefunction sulfometuron_methyl CONF189 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1574.9698924 RMSD=3.639e-09 Dipole=2.1429604,-2.5111313,-3.4547272 Quadrupole=23.0148795,-6.3876063,-16.6272732,-2.4732891,16.0247895,-0.9214014 PG=C01 [X(C15H16N4O5S1)] 0 -1.5895582547 0.4165370553 1.5814301285 0 -2.1847626215 1.4400123548 2.4391683561 0 -1.4332077372 -0.9429417246 2.106082124 0 -1.9180869262 -3.0197513775 -0.8402010145 0 -0.546802961 2.9822446357 0.3974066171 0 -0.2000131906 -1.5915201601 -0.5597322286 0 -0.0233194252 0.8856546201 1.1902380969 0 1.5522848723 2.1898892414 0.0620083367 0 3.6991496444 1.7033017322 -0.6024071046 0 2.3981970201 0.0526247945 0.5217529682 0 -2.5246441677 0.3584791206 0.0435987897 0 -2.4166396771 -0.7262603388 -0.8434689616 0 -3.4317660637 1.3891328011 -0.1813770484 0 -3.2574640423 -0.7559427233 -1.9566096206 0 -4.2423610952 1.3531962895 -1.314756609 0 -4.1579739475 0.2809294478 -2.1963202008 0 0.2642714047 2.0729736967 0.5394651265 0 -1.3860992123 -1.8041263134 -0.7125798126 0 2.5953782393 1.2605416914 0.0001035127 0 4.7122485336 0.82553569 -0.7031040914 0 3.4000395833 -0.838178072 0.4087762671 0 4.5920599431 -0.4745939508 -0.2081425018 0 5.9630844169 1.3033007926 -1.3713711951 0 3.1554710027 -2.2025697235 0.9697785702 0 -0.9857831883 -4.1345424597 -0.8084275713 0 -3.5133814213 2.2040633762 0.5242392298 0 -3.1882751903 -1.5883072635 -2.6452846725 0 -4.9430180226 2.1592012211 -1.4942736341 0 -4.7931848442 0.2444765046 -3.0729998296 0 1.7440666744 3.0844292917 -0.3738853295 0 5.4059049414 -1.1808621097 -0.3013278943 0 6.3657292308 2.1678542549 -0.8357013679 0 6.7220098675 0.5215629671 -1.4043192573 0 5.7410812251 1.6271429614 -2.3923421604 0 4.0147607808 -2.8556469272 0.8177166244 0 2.9446913055 -2.1330402651 2.0409934041 0 2.2761266285 -2.6461586112 0.4937427232 0 -0.4606664815 -4.1499392085 0.1467875613 0 -0.2745287257 -4.0454703511 -1.6298656645 0 -1.600744523 -5.0230964146 -0.9248879103 0 0.679869014 0.1292317196 1.0767480034 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:-1.5896,.4165,1.5814;-2.1848,1.44,2.4392;-1.4332,-.9429,2.1061;-1.9181,-3.0198,-.8402;-.5468,2.9822,.3974;-.2,-1.5915,-.5597;-.0233,.8857,1.1902;1.5523,2.1899,.062;3.6991,1.7033,-.6024;2.3982,.0526,.5218;-2.5246,.3585,.0436;-2.4166,-.7263,-.8435;-3.4318,1.3891,-.1814;-3.2575,-.7559,-1.9566;-4.2424,1.3532,-1.3148;-4.158,.2809,-2.1963;.2643,2.073,.5395;-1.3861,-1.8041,-.7126;2.5954,1.2605,.0001;4.7122,.8255,-.7031;3.4,-.8382,.4088;4.5921,-.4746,-.2081;5.9631,1.3033,-1.3714;3.1555,-2.2026,.9698;-.9858,-4.1345,-.8084;-3.5134,2.2041,.5242;-3.1883,-1.5883,-2.6453;-4.943,2.1592,-1.4943;-4.7932,.2445,-3.073;1.7441,3.0844,-.3739;5.4059,-1.1809,-.3013;6.3657,2.1679,-.8357;6.722,.5216,-1.4043;5.7411,1.6271,-2.3923;4.0148,-2.8556,.8177;2.9447,-2.133,2.041;2.2761,-2.6462,.4937;-.4607,-4.1499,.1468;-.2745,-4.0455,-1.6299;-1.6007,-5.0231,-.9249;.6799,.1292,1.0767; 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 CONF189 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 2480.3991615576 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 -0.0463696639 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.462014 0.000000 1.465567 2.520764 0.000000 4.216670 5.542100 3.637146 0.000000 3.011994 3.038122 4.371770 6.279813 0.000000 3.247723 4.703491 3.007988 2.251729 4.685691 0.000000 1.681133 2.557142 2.484013 4.792184 2.301805 3.038093 0.000000 3.914665 4.492074 4.786025 6.324383 2.268587 4.213807 2.335907 0.000000 5.864754 6.628795 6.378057 7.342828 4.545705 5.105012 4.211757 2.299401 0.000000 4.142166 5.157988 4.263908 5.470349 4.155858 3.259374 2.646612 2.344106 2.383474 0.000000 1.800745 2.650281 2.671847 3.544214 3.304721 3.093609 2.801664 4.469424 6.400116 4.955456 0.000000 2.805385 3.939824 3.116720 2.347055 4.334636 2.396375 3.530186 5.007612 6.585117 5.064893 1.405423 0.000000 2.728949 2.902562 3.829527 4.707816 3.346044 4.412672 3.708413 5.053831 7.150240 6.022384 1.391306 2.437978 0.000000 4.083423 5.029490 4.457392 2.857469 5.182964 3.463735 4.801790 5.990528 7.501748 6.227565 2.404120 1.395331 2.789835 0.000000 4.037647 4.281729 4.986555 4.974950 4.386622 5.057865 4.928885 6.014438 7.981078 7.011510 2.405232 2.807047 1.393881 2.414636 0.000000 4.570180 5.169603 5.237640 4.213152 5.202411 4.674392 5.378646 6.430492 8.142364 7.100945 2.773268 2.424228 2.411532 1.394089 1.390695 0.000000 2.695581 3.163429 3.798877 5.709817 1.226701 3.853870 1.384175 1.378627 3.638532 2.938667 3.311106 4.115277 3.827263 5.160986 4.926049 5.500200 0.000000 3.199254 4.593018 2.947662 1.333058 4.984560 1.214646 3.565502 5.018590 6.178507 4.392266 2.558311 1.496977 3.829338 2.479578 4.299946 3.772563 4.395821 0.000000 4.552651 5.369450 5.051731 6.276814 3.604915 4.032603 2.900782 1.398414 1.333179 1.330437 5.199061 5.457043 6.031247 6.492357 6.963628 7.168799 2.526859 5.074669 0.000000 6.715590 7.603961 6.984674 7.665923 5.789658 5.476589 5.100388 3.525936 1.344240 2.729927 7.290290 7.297179 8.180148 8.221233 8.990972 9.011500 4.783783 6.641164 2.272635 0.000000 5.276885 6.364170 5.123681 5.882319 5.493025 3.803408 3.911735 3.564216 2.751559 1.345356 6.055346 5.951000 7.209907 7.065704 8.135046 8.072329 4.280762 5.009752 2.284539 2.392930 0.000000 6.496852 7.523250 6.471386 7.018500 6.222888 4.933062 5.010736 4.051257 2.386622 2.371443 7.169718 7.041935 8.237474 8.046821 9.089137 9.004819 5.077280 6.144957 2.653451 1.396341 1.390574 0.000000 8.157683 8.995905 8.476050 9.004653 6.951695 6.857297 6.524822 4.721840 2.424192 4.225699 8.656579 8.638147 9.470305 9.465807 10.205725 10.205959 6.059716 8.006286 3.636512 1.496473 3.784713 2.528580 0.000000 5.454277 6.629148 4.892220 5.448376 6.396620 3.737922 4.437391 4.763187 4.245372 2.420763 6.299245 6.042828 7.590598 7.195986 8.520005 8.347360 5.179235 4.859521 3.639659 3.793615 1.495360 2.537161 5.065057 0.000000 5.175740 6.562019 4.345212 1.453602 7.231556 2.673246 5.488477 6.870072 7.488088 5.545545 4.825068 3.696615 6.073468 4.230105 6.401324 5.611188 6.474002 2.366491 6.525747 7.555199 5.619879 6.698350 8.841595 4.903521 0.000000 2.830901 2.452744 4.090598 5.629823 3.069567 5.153626 3.789761 5.086731 7.317151 6.290902 2.148208 3.414713 1.081049 3.870625 2.153437 3.393433 3.779957 4.703258 6.203378 8.430166 7.554069 8.567950 9.706087 8.005655 6.952890 0.000000 4.943725 6.002451 5.106099 2.630729 6.093053 3.644070 5.554158 6.639060 7.902193 6.628081 3.385333 2.141281 3.872374 1.082539 3.396152 2.153121 5.955475 2.651370 6.968835 8.486282 7.300402 8.228829 9.681510 7.327286 3.835144 4.953146 0.000000 4.872630 4.857692 5.908013 6.033206 4.856188 6.118609 5.747344 6.679215 8.700019 7.899080 3.384698 3.889990 2.144898 3.398957 1.082954 2.153385 5.591010 5.382442 7.737452 9.778997 9.067110 9.975406 10.940326 9.522716 7.466010 2.473917 4.295087 0.000000 5.653012 6.214272 6.286676 4.889454 6.129507 5.548389 6.429457 7.340156 8.963913 8.042079 3.856483 3.400162 3.394876 2.146067 2.150369 1.083231 6.478516 4.623482 8.066425 9.813628 8.967934 9.839070 10.941388 9.247336 6.228997 4.291620 2.473413 2.486161 0.000000 4.696165 5.104222 5.697809 7.133712 2.419384 5.067395 3.225639 1.013403 2.404597 3.228296 5.082026 5.661567 5.449801 6.501445 6.302359 6.783433 2.011727 5.814691 2.047234 3.744474 4.329163 4.561270 4.686951 5.634701 7.730101 5.405778 7.163918 6.843129 7.621431 0.000000 7.418421 8.485136 7.254357 7.570519 7.297563 5.626876 5.997644 5.132676 3.364827 3.353395 8.085923 7.854475 9.204547 8.830316 10.026840 9.858783 6.142538 6.832928 3.735020 2.160605 2.155267 1.081592 2.761613 2.779218 7.059395 9.575644 8.917403 10.939806 10.664670 5.622013 0.000000 8.496837 9.185066 8.896885 9.774092 7.068726 7.570867 6.824105 4.896490 2.716778 4.696615 9.115138 9.246943 9.850150 10.119826 10.650105 10.777759 6.255228 8.711064 3.967031 2.133870 4.402303 3.243804 1.093855 5.715428 9.683268 9.972341 10.424123 11.327911 11.542368 4.734253 3.524304 0.000000 8.832208 9.744052 8.998626 9.354700 7.882691 7.286484 7.236281 5.626676 3.343240 4.756576 9.360752 9.240483 10.263890 10.076058 10.996230 10.911426 6.920084 8.463378 4.421265 2.150173 4.021405 2.638154 1.090031 5.077149 9.024659 10.550516 10.208100 11.779763 11.638771 5.692978 2.418052 1.777790 0.000000 8.425836 9.284262 8.849383 9.092064 7.011169 7.001061 6.827371 4.887385 2.716460 4.705947 8.710082 8.630523 9.438546 9.318947 10.045166 9.992097 6.228138 8.086527 3.969086 2.134150 4.405059 3.241647 1.093865 5.714537 8.997584 9.720307 9.494025 10.734970 10.646400 4.708925 3.517041 1.762295 1.777841 0.000000 6.534435 7.714654 5.915969 6.162329 7.420613 4.610824 5.517445 5.665008 4.785434 3.340497 7.327597 6.975438 8.629432 8.061693 9.510093 9.258300 6.199588 5.711111 4.430141 4.043574 2.148324 2.656139 5.087722 1.089959 5.411595 9.075226 8.092111 10.523108 10.115747 6.469967 2.447947 5.787608 4.865407 5.777548 0.000000 5.222161 6.263908 4.537243 5.721377 6.407656 4.116574 4.318031 4.954079 4.719565 2.717329 6.333315 6.248442 7.616025 7.506261 8.664215 8.615679 5.208627 5.142577 3.975380 4.405395 2.132638 3.243899 5.706432 1.093967 5.251080 7.925763 7.737649 9.650772 9.574980 5.873255 3.528553 6.202948 5.760663 6.450832 1.778655 0.000000 5.050415 6.354605 4.388593 4.417058 6.297391 2.890215 4.271564 4.908941 4.705778 2.701688 5.681362 5.243682 7.022777 6.340171 7.858511 7.563196 5.130289 3.946661 3.950685 4.406789 2.130538 3.251443 5.715815 1.093905 3.814576 7.552747 6.390010 8.897176 8.429270 5.820267 3.546088 6.454997 5.779531 6.212608 1.780925 1.761889 0.000000 4.917855 6.282919 3.881946 2.091780 7.137106 2.666949 5.161130 6.652262 7.219819 5.096591 4.959485 4.065466 6.294159 4.874994 6.835337 6.228389 6.277290 2.664165 6.215644 7.227497 5.093275 6.258129 8.561963 4.188796 1.090147 7.059383 4.668777 7.911372 6.960505 7.580768 6.590363 9.353046 8.707451 8.847798 4.706887 4.387751 3.141937 0.000000 5.652542 7.092006 4.992547 2.092117 7.319340 2.678173 5.686131 6.714119 7.063581 5.344840 5.220946 4.027929 6.449898 4.452601 6.707353 5.841212 6.513959 2.664700 6.248754 7.032321 5.286325 6.201301 8.220948 4.681809 1.090219 7.361182 3.944445 7.766024 6.395665 7.515829 6.499101 9.128479 8.358242 8.303462 5.079798 5.243660 3.601892 1.789429 0.000000 5.989271 7.309564 5.085520 2.030091 8.181977 3.724393 6.471118 7.933645 8.569557 6.621726 5.545531 4.374370 6.709853 4.692310 6.912832 6.024006 7.481766 3.233097 7.612303 8.608691 6.655828 7.717087 9.870874 5.845230 1.086862 7.615116 4.156657 7.942317 6.523296 8.787681 8.015281 10.732308 10.012060 10.014066 6.266451 6.148973 4.763662 1.791834 1.792092 0.000000 2.342552 3.432266 2.583443 4.510007 3.178980 2.532439 1.039004 2.457054 3.796487 1.807357 3.374738 3.742655 4.480600 5.048503 5.607649 5.843005 2.059011 3.347804 2.471478 4.462376 2.963342 4.161825 5.940041 3.402550 4.950561 4.711002 5.636134 6.507518 6.869353 3.459775 5.094198 6.335807 6.543476 6.316185 4.483091 3.343212 3.254339 4.525147 5.066041 5.979484 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:-1.5718,-.7995,-1.4744;-2.0634,-2.0103,-2.1299;-1.5255,.45,-2.2389;-2.2321,2.9784,.2784;-.3292,-3.005,.1578;-.3931,1.6791,.2621;.0231,-1.0503,-1.0056;1.6883,-1.9839,.3404;3.775,-1.1982,.9024;2.3533,.0995,-.5033;-2.5313,-.5443,.0279;-2.5307,.6892,.7016;-3.3493,-1.5922,.4385;-3.3876,.8474,1.7914;-4.1769,-1.4215,1.547;-4.1987,-.2033,2.2176;.4023,-2.0693,-.149;-1.5952,1.8112,.3747;2.6462,-.9711,.2303;4.7068,-.2314,.8399;3.2727,1.0803,-.5561;4.4823,.9411,.1156;5.9841,-.4679,1.5829;2.9197,2.2928,-1.3569;-1.3991,4.146,.0424;-3.3497,-2.526,-.1061;-3.4009,1.7941,2.3162;-4.808,-2.2395,1.8716;-4.8477,-.0635,3.0735;1.9501,-2.7637,.9323;5.2306,1.7211,.0773;6.4679,-1.3769,1.214;6.6721,.3702,1.4716;5.7756,-.6184,2.6461;3.717,3.0354,-1.3277;2.7318,2.0111,-2.3971;1.9983,2.737,-.9691;-.863,4.0331,-.9001;-.6953,4.2708,.8655;-2.0902,4.9836,-.0049;.6566,-.2272,-1.0331; 0.3180224 0.1447820 0.1237468 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 -1574.96989239538 -1574.96989240 1 1.569754785667e+03 -8.657135750602e+03 3.032046311645e+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 4.5507 272.45 0.0375 0.000 95 96 0.70153 -1574.80265691 2 Singlet-A 4.7782 259.48 0.0047 0.000 94 96 0.21695 94 97 0.66459 3 Singlet-A 4.8802 254.06 0.0538 0.000 91 96 -0.10965 92 96 0.19768 92 98 -0.18162 93 96 0.53328 95 97 0.29543 4 Singlet-A 4.9194 252.03 0.0982 0.000 89 99 -0.12580 92 96 -0.12139 93 96 -0.22873 95 97 0.60487 5 Singlet-A 5.0054 247.70 0.0030 0.000 94 96 0.61298 94 97 -0.19659 94 98 0.11363 94 99 0.22203 6 Singlet-A 5.1045 242.89 0.0395 0.000 90 96 0.13986 91 96 0.38003 92 96 0.44965 93 96 -0.13325 93 98 0.23175 7 Singlet-A 5.2527 236.04 0.0202 0.000 91 96 0.12083 92 96 -0.10831 94 96 -0.23506 94 98 0.28368 94 99 0.54530 8 Singlet-A 5.2713 235.21 0.1788 0.000 91 96 0.40896 92 96 -0.31560 93 96 0.17676 94 99 -0.17528 95 98 0.28880 95 99 0.20107 9 Singlet-A 5.3682 230.96 0.2241 0.000 91 96 -0.22167 92 96 0.19276 93 96 -0.18263 95 98 0.58119 95 99 0.14140 10 Singlet-A 5.4543 227.31 0.2314 0.000 95 98 -0.24330 95 99 0.63900 PT48728.700S 2022-03-26T05:27:33.000 -89.10068 -19.18815 -19.14703 -19.14693 -19.13412 -19.12227 -14.37230 -14.37068 -14.32930 -14.32519 -10.34217 -10.32939 -10.29979 -10.24236 -10.24085 -10.23921 -10.22656 -10.22250 -10.20638 -10.20165 -10.19785 -10.19672 -10.18119 -10.16709 -10.16658 -8.16141 -6.12454 -6.12390 -6.12222 -1.15392 -1.13012 -1.08878 -1.04398 -1.03984 -1.02581 -0.95954 -0.93474 -0.91302 -0.89665 -0.81268 -0.80082 -0.79559 -0.75496 -0.73837 -0.72011 -0.71058 -0.68221 -0.65745 -0.64589 -0.62196 -0.61218 -0.58671 -0.57235 -0.56708 -0.55148 -0.54365 -0.52479 -0.51290 -0.50822 -0.50075 -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 -0.37986 -0.37303 -0.36007 -0.34844 -0.34370 -0.33351 -0.33084 -0.32671 -0.32469 -0.31282 -0.31036 -0.30563 -0.28732 -0.28151 -0.27728 -0.25995 -0.07382 -0.05323 -0.04541 -0.04003 -0.00369 0.00212 0.00934 0.01198 0.01518 0.02109 0.02661 0.02944 0.03345 0.03518 0.03998 0.04345 0.04611 0.04969 0.05112 0.05346 0.05836 0.06185 0.06515 0.06920 0.07227 0.07504 0.07776 0.08169 0.08271 0.08627 0.08785 0.09081 0.09603 0.10049 0.10276 0.10363 0.10977 0.11325 0.11728 0.12088 0.12412 0.12573 0.12965 0.13190 0.13526 0.13662 0.13888 0.14712 0.14844 0.15051 0.15358 0.15698 0.16013 0.16751 0.16879 0.17061 0.17404 0.17642 0.17923 0.18233 0.18494 0.18900 0.19245 0.19460 0.19931 0.19999 0.20234 0.20565 0.20649 0.21160 0.21232 0.21376 0.21387 0.21887 0.21973 0.22268 0.22703 0.22867 0.23105 0.23340 0.23508 0.23868 0.24333 0.24463 0.24494 0.24771 0.25035 0.25477 0.25939 0.26138 0.26637 0.26757 0.26899 0.27129 0.27588 0.27952 0.28125 0.28512 0.28700 0.29322 0.29441 0.30009 0.30077 0.30226 0.30649 0.30881 0.31176 0.31688 0.32022 0.32143 0.32892 0.33157 0.33360 0.33868 0.34123 0.34331 0.34804 0.35067 0.35146 0.35629 0.35952 0.36369 0.36772 0.37101 0.37540 0.37991 0.38694 0.38924 0.39161 0.39392 0.39979 0.40794 0.40906 0.41965 0.42149 0.42687 0.42949 0.43303 0.44049 0.44679 0.45544 0.46005 0.46844 0.47415 0.47831 0.48640 0.49013 0.49423 0.49678 0.50088 0.51072 0.52040 0.52155 0.52868 0.54081 0.54666 0.54931 0.56102 0.56359 0.56568 0.57236 0.57925 0.58459 0.59333 0.59838 0.59982 0.60480 0.61108 0.61476 0.62607 0.62858 0.63516 0.64261 0.64716 0.64769 0.65326 0.65793 0.66562 0.67150 0.67743 0.68450 0.69040 0.69179 0.69873 0.70599 0.70873 0.71093 0.71997 0.72038 0.72525 0.72700 0.73559 0.74020 0.74964 0.75208 0.75481 0.76301 0.77331 0.77991 0.78334 0.80047 0.80542 0.81197 0.81336 0.81925 0.83431 0.83874 0.84593 0.84709 0.86467 0.86662 0.87129 0.88224 0.89169 0.89778 0.90343 0.91273 0.92374 0.92609 0.93334 0.93464 0.94101 0.94760 0.95211 0.96701 0.96770 0.97227 0.97894 0.98954 0.99183 0.99841 1.00622 1.01182 1.01845 1.02347 1.03200 1.03649 1.05101 1.05903 1.06337 1.07063 1.07904 1.09245 1.09843 1.10504 1.11355 1.11785 1.13270 1.13500 1.14345 1.16708 1.17469 1.18068 1.18998 1.19131 1.19536 1.21038 1.21878 1.22426 1.22931 1.24067 1.24529 1.25786 1.26159 1.26215 1.26962 1.27356 1.28061 1.29672 1.31057 1.31750 1.32960 1.34535 1.36110 1.37030 1.37230 1.38205 1.39414 1.39970 1.41219 1.41681 1.43219 1.44488 1.45392 1.45586 1.46117 1.48895 1.49553 1.50111 1.50760 1.51014 1.52146 1.53333 1.54095 1.54809 1.55160 1.56429 1.56637 1.57266 1.57896 1.58154 1.59222 1.60394 1.61065 1.61878 1.62153 1.62579 1.64945 1.65886 1.66881 1.67627 1.68022 1.68081 1.69342 1.69446 1.70548 1.71419 1.71616 1.72772 1.73796 1.74093 1.75619 1.75730 1.76670 1.77518 1.79560 1.79768 1.80417 1.81573 1.82206 1.82899 1.83801 1.84185 1.85274 1.86029 1.87053 1.89144 1.89792 1.90581 1.92271 1.92980 1.94934 1.95082 1.95226 1.95938 1.96765 1.97832 1.99127 2.00878 2.02003 2.02593 2.03550 2.05066 2.05900 2.06441 2.06912 2.07967 2.09398 2.11279 2.12733 2.13539 2.13993 2.16735 2.17364 2.18612 2.20085 2.20568 2.22117 2.23827 2.25839 2.27506 2.28891 2.30767 2.32267 2.33571 2.34659 2.35888 2.37202 2.38101 2.40464 2.40813 2.41773 2.42692 2.44788 2.46541 2.47427 2.48652 2.49608 2.50999 2.51357 2.53655 2.54056 2.54579 2.55502 2.56487 2.56626 2.57435 2.57805 2.58904 2.59283 2.60742 2.63285 2.65393 2.66299 2.67170 2.68207 2.69764 2.70058 2.70257 2.71858 2.73471 2.73999 2.74697 2.75695 2.76517 2.76901 2.77352 2.78243 2.79225 2.80398 2.80610 2.81405 2.81755 2.82323 2.83013 2.84323 2.85301 2.85644 2.86431 2.86872 2.88143 2.88545 2.89648 2.90262 2.91321 2.92221 2.92395 2.93952 2.94494 2.94895 2.95659 2.96304 2.97650 3.00080 3.01106 3.02238 3.02761 3.04191 3.04636 3.05843 3.07895 3.10025 3.10169 3.11353 3.13265 3.16334 3.20771 3.21746 3.22687 3.23612 3.28135 3.30080 3.32247 3.33081 3.34086 3.37616 3.38954 3.41272 3.43003 3.44844 3.48809 3.52759 3.53557 3.54699 3.55347 3.57413 3.58249 3.60494 3.60547 3.69935 3.71100 3.72897 3.78826 3.79835 3.80494 3.82449 3.83898 3.84481 3.85561 3.90189 3.90790 3.92573 3.95515 3.97323 4.01014 4.01111 4.02654 4.05550 4.07702 4.13415 4.16159 4.25159 4.29189 4.36958 4.38170 4.43694 4.56478 4.68284 4.75327 4.82684 4.97438 5.01290 5.05421 5.07095 5.08291 5.09096 5.13013 5.13915 5.16261 5.20640 5.25572 5.31642 5.32220 5.33201 5.35565 5.61198 5.80798 5.89044 8.19892 17.37995 17.42269 17.58145 23.56707 23.74333 23.83118 23.84919 23.89240 23.91784 23.92154 23.93801 23.94505 23.97131 24.01768 24.04737 24.07002 24.10577 24.16907 35.53222 35.59783 35.68040 35.72126 49.87307 49.89504 49.92481 50.00017 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 0.435925 -0.212583 -0.288005 -0.051826 -0.402246 -0.239079 -0.475904 -0.464665 -0.128586 -0.155275 0.108138 0.623617 -0.001277 -0.094408 -0.402939 -0.370634 0.308426 -0.664724 -0.144606 0.494136 0.459686 -0.564709 -0.464476 -0.620564 -0.213305 0.203875 0.189437 0.184908 0.185661 0.408823 0.171653 0.181313 0.174428 0.181969 0.176007 0.194283 0.189957 0.191912 0.192608 0.186334 0.516715 -0.00000 4.7430 8.3284 7.4602 12.1455 -105.2151 -145.2378 -157.3453 2.8635 -21.4511 -5.5329 30.7177 -9.3050 -21.4126 2.8635 -21.4511 -5.5329 99.6886 149.2852 41.9357 2.3197 21.3254 96.7472 -1.2806 21.6161 13.7437 5.4969 -6679.3443 -2621.0779 -1451.6502 298.1838 -130.6033 -128.9269 -40.4075 -128.5140 -9.0724 -1687.1627 -1432.6460 -737.8123 -60.4682 -73.0727 -32.7117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-305 APULGAR 2022-03-26T00:00:00.000 0 Electronic spectrum sulfometuron_methyl CONF189 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1574.9698924 RMSD=4.450e-09 PG=C01 [X(C15H16N4O5S1)] 0 -1.5895582547 0.4165370553 1.5814301285 0 -2.1847626215 1.4400123548 2.4391683561 0 -1.4332077372 -0.9429417246 2.106082124 0 -1.9180869262 -3.0197513775 -0.8402010145 0 -0.546802961 2.9822446357 0.3974066171 0 -0.2000131906 -1.5915201601 -0.5597322286 0 -0.0233194252 0.8856546201 1.1902380969 0 1.5522848723 2.1898892414 0.0620083367 0 3.6991496444 1.7033017322 -0.6024071046 0 2.3981970201 0.0526247945 0.5217529682 0 -2.5246441677 0.3584791206 0.0435987897 0 -2.4166396771 -0.7262603388 -0.8434689616 0 -3.4317660637 1.3891328011 -0.1813770484 0 -3.2574640423 -0.7559427233 -1.9566096206 0 -4.2423610952 1.3531962895 -1.314756609 0 -4.1579739475 0.2809294478 -2.1963202008 0 0.2642714047 2.0729736967 0.5394651265 0 -1.3860992123 -1.8041263134 -0.7125798126 0 2.5953782393 1.2605416914 0.0001035127 0 4.7122485336 0.82553569 -0.7031040914 0 3.4000395833 -0.838178072 0.4087762671 0 4.5920599431 -0.4745939508 -0.2081425018 0 5.9630844169 1.3033007926 -1.3713711951 0 3.1554710027 -2.2025697235 0.9697785702 0 -0.9857831883 -4.1345424597 -0.8084275713 0 -3.5133814213 2.2040633762 0.5242392298 0 -3.1882751903 -1.5883072635 -2.6452846725 0 -4.9430180226 2.1592012211 -1.4942736341 0 -4.7931848442 0.2444765046 -3.0729998296 0 1.7440666744 3.0844292917 -0.3738853295 0 5.4059049414 -1.1808621097 -0.3013278943 0 6.3657292308 2.1678542549 -0.8357013679 0 6.7220098675 0.5215629671 -1.4043192573 0 5.7410812251 1.6271429614 -2.3923421604 0 4.0147607808 -2.8556469272 0.8177166244 0 2.9446913055 -2.1330402651 2.0409934041 0 2.2761266285 -2.6461586112 0.4937427232 0 -0.4606664815 -4.1499392085 0.1467875613 0 -0.2745287257 -4.0454703511 -1.6298656645 0 -1.600744523 -5.0230964146 -0.9248879103 0 0.679869014 0.1292317196 1.0767480034 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:-1.5896,.4165,1.5814;-2.1848,1.44,2.4392;-1.4332,-.9429,2.1061;-1.9181,-3.0198,-.8402;-.5468,2.9822,.3974;-.2,-1.5915,-.5597;-.0233,.8857,1.1902;1.5523,2.1899,.062;3.6991,1.7033,-.6024;2.3982,.0526,.5218;-2.5246,.3585,.0436;-2.4166,-.7263,-.8435;-3.4318,1.3891,-.1814;-3.2575,-.7559,-1.9566;-4.2424,1.3532,-1.3148;-4.158,.2809,-2.1963;.2643,2.073,.5395;-1.3861,-1.8041,-.7126;2.5954,1.2605,.0001;4.7122,.8255,-.7031;3.4,-.8382,.4088;4.5921,-.4746,-.2081;5.9631,1.3033,-1.3714;3.1555,-2.2026,.9698;-.9858,-4.1345,-.8084;-3.5134,2.2041,.5242;-3.1883,-1.5883,-2.6453;-4.943,2.1592,-1.4943;-4.7932,.2445,-3.073;1.7441,3.0844,-.3739;5.4059,-1.1809,-.3013;6.3657,2.1679,-.8357;6.722,.5216,-1.4043;5.7411,1.6271,-2.3923;4.0148,-2.8556,.8177;2.9447,-2.133,2.041;2.2761,-2.6462,.4937;-.4607,-4.1499,.1468;-.2745,-4.0455,-1.6299;-1.6007,-5.0231,-.9249;.6799,.1292,1.0767; 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 CONF189 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 2480.3991615576 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 -0.0463696639 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.462014 0.000000 1.465567 2.520764 0.000000 4.216670 5.542100 3.637146 0.000000 3.011994 3.038122 4.371770 6.279813 0.000000 3.247723 4.703491 3.007988 2.251729 4.685691 0.000000 1.681133 2.557142 2.484013 4.792184 2.301805 3.038093 0.000000 3.914665 4.492074 4.786025 6.324383 2.268587 4.213807 2.335907 0.000000 5.864754 6.628795 6.378057 7.342828 4.545705 5.105012 4.211757 2.299401 0.000000 4.142166 5.157988 4.263908 5.470349 4.155858 3.259374 2.646612 2.344106 2.383474 0.000000 1.800745 2.650281 2.671847 3.544214 3.304721 3.093609 2.801664 4.469424 6.400116 4.955456 0.000000 2.805385 3.939824 3.116720 2.347055 4.334636 2.396375 3.530186 5.007612 6.585117 5.064893 1.405423 0.000000 2.728949 2.902562 3.829527 4.707816 3.346044 4.412672 3.708413 5.053831 7.150240 6.022384 1.391306 2.437978 0.000000 4.083423 5.029490 4.457392 2.857469 5.182964 3.463735 4.801790 5.990528 7.501748 6.227565 2.404120 1.395331 2.789835 0.000000 4.037647 4.281729 4.986555 4.974950 4.386622 5.057865 4.928885 6.014438 7.981078 7.011510 2.405232 2.807047 1.393881 2.414636 0.000000 4.570180 5.169603 5.237640 4.213152 5.202411 4.674392 5.378646 6.430492 8.142364 7.100945 2.773268 2.424228 2.411532 1.394089 1.390695 0.000000 2.695581 3.163429 3.798877 5.709817 1.226701 3.853870 1.384175 1.378627 3.638532 2.938667 3.311106 4.115277 3.827263 5.160986 4.926049 5.500200 0.000000 3.199254 4.593018 2.947662 1.333058 4.984560 1.214646 3.565502 5.018590 6.178507 4.392266 2.558311 1.496977 3.829338 2.479578 4.299946 3.772563 4.395821 0.000000 4.552651 5.369450 5.051731 6.276814 3.604915 4.032603 2.900782 1.398414 1.333179 1.330437 5.199061 5.457043 6.031247 6.492357 6.963628 7.168799 2.526859 5.074669 0.000000 6.715590 7.603961 6.984674 7.665923 5.789658 5.476589 5.100388 3.525936 1.344240 2.729927 7.290290 7.297179 8.180148 8.221233 8.990972 9.011500 4.783783 6.641164 2.272635 0.000000 5.276885 6.364170 5.123681 5.882319 5.493025 3.803408 3.911735 3.564216 2.751559 1.345356 6.055346 5.951000 7.209907 7.065704 8.135046 8.072329 4.280762 5.009752 2.284539 2.392930 0.000000 6.496852 7.523250 6.471386 7.018500 6.222888 4.933062 5.010736 4.051257 2.386622 2.371443 7.169718 7.041935 8.237474 8.046821 9.089137 9.004819 5.077280 6.144957 2.653451 1.396341 1.390574 0.000000 8.157683 8.995905 8.476050 9.004653 6.951695 6.857297 6.524822 4.721840 2.424192 4.225699 8.656579 8.638147 9.470305 9.465807 10.205725 10.205959 6.059716 8.006286 3.636512 1.496473 3.784713 2.528580 0.000000 5.454277 6.629148 4.892220 5.448376 6.396620 3.737922 4.437391 4.763187 4.245372 2.420763 6.299245 6.042828 7.590598 7.195986 8.520005 8.347360 5.179235 4.859521 3.639659 3.793615 1.495360 2.537161 5.065057 0.000000 5.175740 6.562019 4.345212 1.453602 7.231556 2.673246 5.488477 6.870072 7.488088 5.545545 4.825068 3.696615 6.073468 4.230105 6.401324 5.611188 6.474002 2.366491 6.525747 7.555199 5.619879 6.698350 8.841595 4.903521 0.000000 2.830901 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3.944445 7.766024 6.395665 7.515829 6.499101 9.128479 8.358242 8.303462 5.079798 5.243660 3.601892 1.789429 0.000000 5.989271 7.309564 5.085520 2.030091 8.181977 3.724393 6.471118 7.933645 8.569557 6.621726 5.545531 4.374370 6.709853 4.692310 6.912832 6.024006 7.481766 3.233097 7.612303 8.608691 6.655828 7.717087 9.870874 5.845230 1.086862 7.615116 4.156657 7.942317 6.523296 8.787681 8.015281 10.732308 10.012060 10.014066 6.266451 6.148973 4.763662 1.791834 1.792092 0.000000 2.342552 3.432266 2.583443 4.510007 3.178980 2.532439 1.039004 2.457054 3.796487 1.807357 3.374738 3.742655 4.480600 5.048503 5.607649 5.843005 2.059011 3.347804 2.471478 4.462376 2.963342 4.161825 5.940041 3.402550 4.950561 4.711002 5.636134 6.507518 6.869353 3.459775 5.094198 6.335807 6.543476 6.316185 4.483091 3.343212 3.254339 4.525147 5.066041 5.979484 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:-1.5718,-.7995,-1.4744;-2.0634,-2.0103,-2.1299;-1.5255,.45,-2.2389;-2.2321,2.9784,.2784;-.3292,-3.005,.1578;-.3931,1.6791,.2621;.0231,-1.0503,-1.0056;1.6883,-1.9839,.3404;3.775,-1.1982,.9024;2.3533,.0995,-.5033;-2.5313,-.5443,.0279;-2.5307,.6892,.7016;-3.3493,-1.5922,.4385;-3.3876,.8474,1.7914;-4.1769,-1.4215,1.547;-4.1987,-.2033,2.2176;.4023,-2.0693,-.149;-1.5952,1.8112,.3747;2.6462,-.9711,.2303;4.7068,-.2314,.8399;3.2727,1.0803,-.5561;4.4823,.9411,.1156;5.9841,-.4679,1.5829;2.9197,2.2928,-1.3569;-1.3991,4.146,.0424;-3.3497,-2.526,-.1061;-3.4009,1.7941,2.3162;-4.808,-2.2395,1.8716;-4.8477,-.0635,3.0735;1.9501,-2.7637,.9323;5.2306,1.7211,.0773;6.4679,-1.3769,1.214;6.6721,.3702,1.4716;5.7756,-.6184,2.6461;3.717,3.0354,-1.3277;2.7318,2.0111,-2.3971;1.9983,2.737,-.9691;-.863,4.0331,-.9001;-.6953,4.2708,.8655;-2.0902,4.9836,-.0049;.6566,-.2272,-1.0331; 0.3180224 0.1447820 0.1237468 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= 9.09D-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 1245 1245 1245 1248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1574.97478389372 -1575.09968814925 -0.124904255533 -1575.09628005740 0.003408091850 -1575.10235954207 -0.006079484676 -1575.10249443716 -0.000134895080 -1575.10250773072 -0.000013293561 -1575.10250949023 -0.000001759511 -1575.10250963172 -0.000000141492 -1575.10250965508 -0.000000023358 -1575.10250965608 -0.000000000998 -1575.10250965657 -0.000000000498 -1575.10250965644 0.000000000136 -1575.10250966 12 1.569233344384e+03 -8.657620246792e+03 3.032919631857e+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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1.44235 1.44707 1.45794 1.46287 1.46868 1.47057 1.47874 1.48363 1.49189 1.49706 1.50418 1.50998 1.51524 1.52416 1.52766 1.53188 1.53755 1.54426 1.54959 1.55285 1.55529 1.56374 1.56538 1.57539 1.58400 1.59009 1.59842 1.60307 1.61949 1.62302 1.63081 1.64115 1.64584 1.65237 1.65424 1.66235 1.66783 1.67537 1.68853 1.69212 1.70492 1.71058 1.71630 1.72138 1.73110 1.73416 1.74460 1.75291 1.75956 1.77055 1.78200 1.78869 1.79927 1.80519 1.81171 1.81914 1.82594 1.83550 1.84174 1.85255 1.86266 1.87693 1.88150 1.88874 1.90155 1.90912 1.91209 1.91905 1.92154 1.93251 1.93756 1.94469 1.95057 1.95466 1.96286 1.96560 1.97851 1.98373 1.98612 2.00059 2.00826 2.02012 2.02509 2.03247 2.04195 2.04400 2.05329 2.05904 2.06585 2.07377 2.07686 2.08796 2.09848 2.10124 2.10807 2.11240 2.12052 2.13198 2.14214 2.15310 2.16387 2.16827 2.17134 2.17880 2.18163 2.19363 2.20562 2.21324 2.22337 2.22860 2.23654 2.25425 2.27630 2.27975 2.28965 2.30125 2.31392 2.32632 2.34137 2.35519 2.36452 2.37846 2.38380 2.39182 2.40422 2.41494 2.43138 2.43473 2.44222 2.44949 2.46654 2.47690 2.48811 2.50401 2.50661 2.51974 2.53002 2.53530 2.55636 2.56129 2.56953 2.57895 2.60050 2.60475 2.61781 2.62605 2.64534 2.65706 2.66072 2.68378 2.70413 2.70890 2.72160 2.73220 2.74118 2.76174 2.76826 2.77345 2.77677 2.78193 2.79307 2.80521 2.80701 2.81284 2.81758 2.82765 2.83373 2.83817 2.83922 2.85559 2.85663 2.87036 2.87634 2.88137 2.88977 2.89537 2.89773 2.90637 2.91478 2.91778 2.92224 2.93054 2.93676 2.94450 2.94786 2.95319 2.95360 2.96284 2.97308 2.97654 2.98444 2.99165 2.99666 3.00117 3.00506 3.01311 3.02777 3.03327 3.04338 3.05828 3.07332 3.08070 3.09762 3.10440 3.11135 3.11827 3.12310 3.13613 3.14456 3.15254 3.16404 3.17370 3.18174 3.18742 3.19078 3.20793 3.21512 3.22494 3.23063 3.23443 3.25026 3.25225 3.26265 3.26525 3.27144 3.28445 3.28865 3.30349 3.31042 3.31399 3.32433 3.32929 3.33588 3.33805 3.34385 3.35223 3.35569 3.36912 3.37276 3.37819 3.39361 3.40705 3.41717 3.42417 3.43904 3.44629 3.44798 3.45232 3.46123 3.46530 3.47317 3.49141 3.49848 3.51544 3.51741 3.51932 3.52503 3.53577 3.53967 3.55180 3.55859 3.57094 3.57454 3.57916 3.58302 3.58463 3.59427 3.60441 3.60700 3.61744 3.62286 3.62529 3.63534 3.64199 3.65154 3.65811 3.66401 3.66818 3.67235 3.67831 3.68587 3.69348 3.70029 3.70973 3.71576 3.72312 3.72578 3.73246 3.73354 3.75431 3.76700 3.77958 3.78886 3.79608 3.80260 3.80992 3.83217 3.83567 3.84788 3.86169 3.86341 3.87514 3.88982 3.90012 3.91119 3.91757 3.93662 3.94854 3.95302 3.95532 3.96707 3.98864 3.99422 3.99942 4.01672 4.03645 4.04094 4.05828 4.07792 4.09486 4.10485 4.11267 4.13134 4.13718 4.14630 4.16275 4.16986 4.17981 4.18607 4.19754 4.21335 4.21656 4.22256 4.22951 4.23991 4.24090 4.25468 4.25966 4.26539 4.27243 4.28107 4.28741 4.28890 4.29604 4.30958 4.31225 4.32171 4.32998 4.34244 4.34549 4.35290 4.36150 4.36572 4.37747 4.38517 4.38878 4.39354 4.40272 4.41608 4.42418 4.43781 4.44258 4.44947 4.46111 4.46789 4.47381 4.48218 4.49378 4.50110 4.51951 4.52178 4.52407 4.53144 4.53420 4.54414 4.57118 4.57848 4.58716 4.59181 4.59300 4.60884 4.61878 4.63301 4.64797 4.66517 4.67512 4.69193 4.70282 4.71340 4.72594 4.73118 4.73551 4.76798 4.77870 4.78501 4.80155 4.80911 4.82809 4.85429 4.85618 4.91801 4.92886 4.93373 4.95568 4.97055 4.97710 4.98774 5.01801 5.02512 5.03513 5.04149 5.05069 5.07235 5.09188 5.09487 5.10671 5.11069 5.12248 5.13158 5.14193 5.15286 5.17511 5.18894 5.19788 5.20230 5.22462 5.24799 5.24944 5.27167 5.27806 5.29524 5.30667 5.32582 5.36273 5.37518 5.37959 5.39635 5.40905 5.41660 5.43533 5.46926 5.48014 5.48704 5.54371 5.55743 5.57820 5.59246 5.61466 5.63327 5.63562 5.65210 5.66041 5.66867 5.68861 5.71409 5.72604 5.73988 5.75830 5.76299 5.76838 5.77683 5.78560 5.78926 5.82969 5.84391 5.85478 5.88124 5.89325 5.89921 5.93195 5.95155 5.96822 5.97613 6.00312 6.00548 6.04865 6.06966 6.12768 6.13656 6.18491 6.19269 6.23063 6.28435 6.32455 6.34436 6.36659 6.45892 6.51628 6.57527 6.59116 6.71133 6.85007 6.94479 6.96345 7.05853 7.07478 7.07994 7.11988 7.12447 7.14051 7.16302 7.17569 7.21893 7.22396 7.24240 7.26030 7.27431 7.29289 7.30426 7.31377 7.32752 7.32881 7.34983 7.35645 7.36329 7.36966 7.37484 7.39398 7.40560 7.41720 7.42141 7.42889 7.43781 7.44247 7.44965 7.45763 7.49553 7.54106 7.54512 7.56631 7.58317 7.60980 7.63036 7.65105 7.66579 7.68970 7.69771 7.80313 7.85061 7.85141 7.86051 7.89525 7.90262 7.93026 7.93821 7.94295 7.95270 7.96636 7.97110 8.00122 8.04039 8.05055 8.05999 8.07944 8.12475 8.13725 8.17720 8.20996 8.27545 8.28790 8.30933 8.32780 8.34805 8.38584 8.42645 8.48117 8.49242 8.59898 8.62168 8.67441 9.18798 9.36710 10.31587 10.32540 10.38482 10.43867 10.48122 10.51659 10.58292 10.63168 10.67462 10.71938 10.72613 10.75853 10.94776 10.98024 11.10223 11.15601 11.27946 11.45869 11.50890 11.71411 14.34688 14.36661 14.38614 14.40693 14.41636 14.42051 14.42793 14.44384 14.45337 14.45755 14.47012 14.47608 14.49473 14.51302 14.53565 14.66481 14.67507 14.69336 14.76901 14.78702 14.85971 14.95338 15.08113 15.09299 15.22732 17.86949 17.96759 18.28220 23.98134 24.29513 24.37922 24.44493 24.61751 24.92067 24.95015 25.11417 25.15703 25.17597 25.20923 25.34965 25.38423 25.57145 25.77323 35.95746 36.14670 36.30951 36.36968 50.08667 50.18237 50.22957 50.46369 50.48842 190.21517 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 1.042216 -0.632222 -0.607998 -0.583654 -0.839502 -0.714222 -0.619884 -0.999542 -1.093563 -1.079542 0.191050 0.557004 -0.202403 -0.452372 -0.150484 -0.331209 1.406066 0.679529 1.329803 0.697140 0.790415 -0.764018 -0.282031 -0.374966 -0.060677 0.176589 0.166237 0.165981 0.166318 0.276769 0.144933 0.172825 0.148966 0.173682 0.150242 0.187037 0.209632 0.183065 0.182574 0.164127 0.426087 -0.00000 4.6689 8.2177 7.2024 11.8829 -104.9587 -144.5461 -156.2926 2.4110 -20.8771 -5.3364 30.3071 -9.2803 -21.0268 2.4110 -20.8771 -5.3364 97.3704 145.4230 38.5883 0.6301 21.6641 93.9124 -1.5974 20.8318 11.7503 5.1974 -6677.9186 -2621.0874 -1442.0369 288.2950 -122.6677 -129.0868 -34.7952 -121.6253 -7.1056 -1680.9470 -1430.5517 -733.1197 -57.5300 -68.7132 -31.6279 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-305 APULGAR 2022-03-26T00:00:00.000 0 Single Point sulfometuron_methyl CONF189 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1575.1025097 RMSD=5.725e-09 Dipole=2.1102135,-2.4895452,-3.34749 Quadrupole=22.6524607,-6.3445827,-16.307878,-2.0952757,15.6503833,-0.8591224 PG=C01[X(C15H16N4O5S1)] 0 -1.5895582547 0.4165370553 1.5814301285 0 -2.1847626215 1.4400123548 2.4391683561 0 -1.4332077372 -0.9429417246 2.106082124 0 -1.9180869262 -3.0197513775 -0.8402010145 0 -0.546802961 2.9822446357 0.3974066171 0 -0.2000131906 -1.5915201601 -0.5597322286 0 -0.0233194252 0.8856546201 1.1902380969 0 1.5522848723 2.1898892414 0.0620083367 0 3.6991496444 1.7033017322 -0.6024071046 0 2.3981970201 0.0526247945 0.5217529682 0 -2.5246441677 0.3584791206 0.0435987897 0 -2.4166396771 -0.7262603388 -0.8434689616 0 -3.4317660637 1.3891328011 -0.1813770484 0 -3.2574640423 -0.7559427233 -1.9566096206 0 -4.2423610952 1.3531962895 -1.314756609 0 -4.1579739475 0.2809294478 -2.1963202008 0 0.2642714047 2.0729736967 0.5394651265 0 -1.3860992123 -1.8041263134 -0.7125798126 0 2.5953782393 1.2605416914 0.0001035127 0 4.7122485336 0.82553569 -0.7031040914 0 3.4000395833 -0.838178072 0.4087762671 0 4.5920599431 -0.4745939508 -0.2081425018 0 5.9630844169 1.3033007926 -1.3713711951 0 3.1554710027 -2.2025697235 0.9697785702 0 -0.9857831883 -4.1345424597 -0.8084275713 0 -3.5133814213 2.2040633762 0.5242392298 0 -3.1882751903 -1.5883072635 -2.6452846725 0 -4.9430180226 2.1592012211 -1.4942736341 0 -4.7931848442 0.2444765046 -3.0729998296 0 1.7440666744 3.0844292917 -0.3738853295 0 5.4059049414 -1.1808621097 -0.3013278943 0 6.3657292308 2.1678542549 -0.8357013679 0 6.7220098675 0.5215629671 -1.4043192573 0 5.7410812251 1.6271429614 -2.3923421604 0 4.0147607808 -2.8556469272 0.8177166244 0 2.9446913055 -2.1330402651 2.0409934041 0 2.2761266285 -2.6461586112 0.4937427232 0 -0.4606664815 -4.1499392085 0.1467875613 0 -0.2745287257 -4.0454703511 -1.6298656645 0 -1.600744523 -5.0230964146 -0.9248879103 0 0.679869014 0.1292317196 1.0767480034