Gaussian 16 GINC-FUENLABRADA APULGAR Optimization halosulfuron_methyl CONF1 water EM64L-G16RevC.01 30-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 112 112 722 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C13H15ClN6O7S)] C1[X(C13H15ClN6O7S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 419.6930999999998 0 1 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;1;10;11;12;13;14;15;3;4;5;6;7;8;9;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.238,2.3498,-1.435;1.3391,-1.6312,1.1354;1.2873,-1.0139,2.4405;1.7197,-3.019,1.0165;2.1214,2.9029,.599;.4992,1.4293,1.0367;.4023,-2.2071,-1.565;-3.4822,.6357,2.461;-5.7974,.5714,-1.56;3.408,-1.1952,-.639;-.1583,-1.4027,.4799;4.1191,-.2446,-1.2248;-1.6501,-1.3059,-1.2976;-2.5458,-.3316,.6121;-3.7221,-.3805,-1.4334;2.4185,-.6778,.1075;2.4958,.7061,.0078;3.5897,.8943,-.8468;3.7921,-2.5772,-.8888;1.5947,1.697,.6069;-.4145,-1.6773,-.8389;-2.6818,-.641,-.6647;-3.5618,.3091,1.1829;-4.7239,.2647,-.852;1.3166,3.975,1.0976;-4.7076,.6462,.4844;-2.3046,.2954,3.1917;-5.8511,.2046,-2.9373;-.848,-.8368,.9962;4.2104,-3.0297,.005;2.9446,-3.1527,-1.2417;4.5509,-2.5509,-1.6621;-1.8093,-1.5184,-2.2738;.3961,4.0788,.5246;1.0779,3.8332,2.1508;1.9163,4.8722,.982;-5.5315,1.1705,.9452;-2.4813,.6372,4.2074;-1.4267,.8048,2.7955;-2.1361,-.7814,3.2067;-6.8075,.5713,-3.2991;-5.8093,-.8761,-3.068;-5.0498,.6694,-3.5104; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3339474/Gau-34499.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3339474/" 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 halosulfuron_methyl CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 32 16 16 16 16 16 16 16 14 14 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 2 2 2 2 2 2 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 -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 -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 R43 R44 1 2 2 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 19 19 19 23 24 25 25 25 26 27 27 27 28 28 28 18 3 4 11 16 20 25 20 21 23 27 24 28 12 16 19 21 29 18 21 22 33 22 23 22 24 17 18 20 30 31 32 26 26 34 35 36 37 38 39 40 41 42 43 1.6985 1.4446 1.4439 1.6505 1.7693 1.3159 1.4302 1.2069 1.2146 1.3216 1.4271 1.3221 1.4263 1.3237 1.3432 1.456 1.3713 1.0307 1.3116 1.3692 1.3809 1.0116 1.3209 1.3298 1.3195 1.3259 1.3896 1.4008 1.4673 1.0856 1.0836 1.0837 1.3836 1.3898 1.0893 1.0892 1.0854 1.0799 1.0862 1.0895 1.09 1.0863 1.0894 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 11 20 23 24 12 12 16 2 2 21 10 21 21 22 22 22 2 2 10 16 16 18 1 1 12 10 10 10 30 30 31 5 5 6 7 7 11 13 13 14 8 8 14 9 9 15 5 5 5 34 34 35 23 23 24 8 8 8 38 38 39 9 9 9 41 41 42 2 2 2 2 2 2 5 8 9 10 10 10 11 11 11 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 4 11 16 11 16 16 25 27 28 16 19 19 21 29 29 18 22 33 33 23 24 10 17 17 18 20 20 12 17 17 30 31 32 31 32 32 6 17 17 11 13 13 14 15 15 14 26 26 15 26 26 34 35 36 35 36 36 24 37 37 38 39 40 39 40 40 41 42 43 42 43 43 119.6375 105.4907 108.4496 109.8442 108.0166 104.368 117.3599 119.073 119.2097 111.4097 117.6428 130.9473 121.5855 118.957 117.8144 106.2159 130.635 114.0949 115.1996 116.6867 115.8683 124.3822 127.7552 107.6208 102.7738 127.5215 129.6361 119.36 128.6463 111.9782 110.8553 110.711 106.5049 110.372 109.1379 109.1594 124.6631 111.7535 123.5776 122.4506 121.6679 115.879 118.6132 114.6528 126.734 119.2176 118.5491 122.2331 119.4455 117.4349 123.1195 111.3174 111.2812 105.7627 109.6198 109.3941 109.3744 115.3567 122.3173 122.3259 105.6343 111.5425 111.7257 108.906 108.8559 110.0197 105.5407 111.6886 111.7556 109.1923 109.1646 109.3872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 16 16 3 3 4 4 11 11 25 25 20 20 20 27 27 23 23 23 28 28 24 24 24 16 19 12 12 19 19 12 12 12 16 16 16 2 2 29 29 10 10 22 22 33 33 21 21 33 33 23 23 22 22 24 24 22 22 2 2 10 10 16 16 20 20 16 16 18 18 8 8 14 14 9 9 15 15 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 23 23 23 23 24 24 24 24 11 11 11 11 11 11 16 16 16 16 16 16 20 20 25 25 25 23 23 27 27 27 24 24 28 28 28 12 12 16 16 16 16 19 19 19 19 19 19 21 21 21 21 18 18 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 26 26 26 26 26 21 29 21 29 21 29 10 17 10 17 10 17 6 17 34 35 36 14 26 38 39 40 15 26 41 42 43 18 18 2 17 2 17 30 31 32 30 31 32 7 13 7 13 1 17 7 11 7 11 14 15 14 15 13 15 8 26 13 14 9 26 18 20 18 20 1 12 1 12 5 6 5 6 24 37 24 37 23 37 23 37 169.7546 4.6868 -60.0372 134.8951 55.5498 -109.518 131.0775 -42.5603 0.0296 -173.6082 -116.83 69.5322 -2.0823 177.0736 -59.9093 62.6936 -178.6293 0.2366 -179.9018 -178.5893 63.2329 -60.3745 -0.2313 179.6503 -179.1857 62.2717 -60.6406 0.388 -179.7552 -175.1258 -0.4001 5.0421 179.7677 110.6168 -126.5431 -7.9895 -69.5596 53.2805 171.8341 6.4871 -172.9422 171.7186 -7.7107 -178.9144 -0.2269 -176.3578 3.0764 0.3928 179.827 -3.3682 176.5976 179.9101 -0.1241 179.9448 -0.0164 179.5805 -0.2757 -179.609 0.3535 179.4612 -0.4133 174.7316 -8.0637 0.2379 177.4425 178.5275 -0.0079 1.4064 -177.129 164.4216 -16.4117 -19.1192 160.0474 -179.6492 0.4368 0.208 -179.706 -179.7221 0.1919 0.1547 -179.9312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 750 A 722 A 1159 750 3249.7070883958 43 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= 722 RedAO= T EigKep= 1.14D-06 NBF= 722 NBsUse= 720 1.00D-06 EigRej= 7.36D-07 NBFU= 720 Berny optimization. local minimum Step number 23 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00378 0.00508 0.01025 0.01286 0.01335 0.01346 0.01372 0.01522 0.01764 0.01873 0.01979 0.02090 0.02128 0.02266 0.02348 0.02385 0.02473 0.02519 0.02596 0.02689 0.02729 0.02809 0.02988 0.03024 0.03503 0.04190 0.05547 0.07054 0.07651 0.07985 0.10169 0.10230 0.10286 0.10688 0.10779 0.10792 0.10899 0.11369 0.12809 0.14409 0.14874 0.15888 0.15932 0.15985 0.15999 0.16000 0.16002 0.16006 0.16019 0.16038 0.16051 0.16123 0.16158 0.16372 0.16579 0.20226 0.22676 0.23211 0.23380 0.23606 0.23885 0.24805 0.24926 0.25000 0.25002 0.25017 0.25053 0.25260 0.25462 0.25673 0.25919 0.26934 0.28524 0.28675 0.29427 0.32302 0.33958 0.34818 0.34887 0.34897 0.34908 0.34979 0.35125 0.35257 0.35294 0.35362 0.35418 0.35526 0.35660 0.36012 0.36181 0.37356 0.38021 0.39173 0.40485 0.41436 0.42542 0.43899 0.44556 0.45720 0.45753 0.46840 0.47715 0.48542 0.49969 0.53104 0.54479 0.57031 0.58419 0.58766 0.60581 0.61511 0.62042 0.62805 0.64458 0.66811 0.69774 0.80677 0.96292 0.98598 1.01117 1.03195 -2.15746712e-05 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 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.25907 2.75594 2.75293 3.15798 3.38340 2.51925 2.74310 2.29905 2.31525 2.53045 2.74084 2.53468 2.73381 2.54259 2.55746 2.77472 2.62174 1.95631 2.50363 2.60170 2.63789 1.91591 2.51270 2.53108 2.51551 2.52833 2.64745 2.66579 2.78180 2.05491 2.05456 2.05274 2.62402 2.63405 2.06037 2.06023 2.05414 2.04033 2.05549 2.05908 2.06117 2.05586 2.06081 2.06085 2.08257 1.83354 1.90687 1.91190 1.87839 1.83574 2.03007 2.06681 2.07546 1.93818 2.06415 2.28053 2.12153 2.03574 2.02642 1.84896 2.28496 1.98262 2.01383 2.03201 2.01231 2.15725 2.23883 1.88592 1.79198 2.21650 2.27352 2.07103 2.25211 1.95969 1.92084 1.91278 1.85627 1.92312 1.92372 1.92608 2.16411 1.96206 2.15700 2.14314 2.11875 2.02126 2.06371 2.00152 2.21794 2.08058 2.06823 2.13437 2.08672 2.04388 2.15259 1.91871 1.91938 1.83391 1.92521 1.93238 1.93238 2.01711 2.13383 2.13224 1.82849 1.92743 1.92879 1.92661 1.92283 1.92759 1.82918 1.93076 1.93057 1.92372 1.92370 1.92405 2.89036 0.23146 -1.13583 2.48846 0.87859 -1.78031 2.28855 -0.79427 0.00322 -3.07959 -2.03421 1.16615 -0.03181 3.10431 -1.04607 1.07696 -3.12598 0.00814 -3.13537 -3.12848 1.08026 -1.05782 -0.00068 3.13957 -3.14132 1.06874 -1.06833 0.00854 3.12589 -3.10039 -0.00732 0.06936 -3.12076 2.04827 -2.11740 -0.03533 -1.12316 0.99436 3.07643 0.24267 -2.90764 2.90399 -0.24632 -3.12213 -0.00658 -3.04984 0.10034 0.02359 -3.10942 -0.03370 3.10349 -3.10615 0.03103 3.12704 -0.00954 -3.13660 0.00699 -3.13070 0.00603 3.14023 0.00006 3.09312 -0.09664 0.00301 3.09644 3.11443 0.00226 0.02325 -3.08892 2.84403 -0.30301 -0.35916 2.77698 -3.14146 -0.00056 -0.00185 3.13905 3.14112 0.00022 -0.00187 3.14042 -0.00000 0.00002 0.00006 0.00009 0.00008 -0.00005 -0.00006 0.00000 -0.00009 0.00012 -0.00000 0.00001 -0.00002 -0.00006 0.00004 -0.00003 0.00002 -0.00006 -0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00014 -0.00003 0.00005 -0.00007 -0.00013 -0.00010 0.00000 -0.00001 -0.00001 -0.00010 -0.00008 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 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0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00003 0.00004 -0.00005 -0.00003 -0.00004 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00007 0.00020 -0.00008 0.00020 -0.00009 0.00019 -0.00007 -0.00015 -0.00008 -0.00016 -0.00007 -0.00015 -0.00001 0.00007 0.00005 0.00005 0.00004 0.00007 0.00014 0.00007 0.00006 0.00006 0.00003 -0.00000 0.00002 0.00002 0.00002 -0.00003 0.00009 -0.00004 0.00003 -0.00017 -0.00010 -0.00000 0.00002 0.00001 0.00014 0.00016 0.00015 0.00013 0.00018 -0.00014 -0.00009 0.00004 0.00001 0.00012 0.00007 0.00014 0.00009 0.00006 0.00006 0.00003 0.00004 -0.00004 -0.00004 0.00012 0.00005 -0.00000 0.00000 0.00000 0.00003 0.00005 0.00010 -0.00002 0.00003 -0.00002 0.00000 -0.00007 -0.00004 0.00001 0.00009 0.00007 0.00015 -0.00009 -0.00006 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00005 3.25907 2.75595 2.75295 3.15802 3.38341 2.51925 2.74309 2.29906 2.31524 2.53047 2.74083 2.53468 2.73380 2.54256 2.55748 2.77472 2.62175 1.95631 2.50362 2.60168 2.63789 1.91591 2.51270 2.53109 2.51550 2.52834 2.64742 2.66575 2.78177 2.05490 2.05455 2.05274 2.62400 2.63403 2.06037 2.06022 2.05414 2.04033 2.05549 2.05909 2.06117 2.05586 2.06081 2.06085 2.08257 1.83354 1.90688 1.91190 1.87840 1.83573 2.03006 2.06684 2.07545 1.93818 2.06412 2.28057 2.12149 2.03571 2.02637 1.84895 2.28495 1.98263 2.01382 2.03199 2.01228 2.15726 2.23883 1.88591 1.79199 2.21647 2.27354 2.07100 2.25213 1.95970 1.92083 1.91280 1.85624 1.92313 1.92373 1.92607 2.16411 1.96207 2.15699 2.14313 2.11877 2.02126 2.06372 2.00148 2.21798 2.08060 2.06821 2.13438 2.08671 2.04387 2.15261 1.91873 1.91939 1.83390 1.92520 1.93238 1.93237 2.01711 2.13383 2.13225 1.82848 1.92744 1.92880 1.92661 1.92282 1.92758 1.82917 1.93077 1.93058 1.92372 1.92370 1.92404 2.89028 0.23166 -1.13591 2.48866 0.87850 -1.78012 2.28848 -0.79442 0.00314 -3.07976 -2.03428 1.16601 -0.03182 3.10438 -1.04602 1.07701 -3.12593 0.00821 -3.13523 -3.12842 1.08032 -1.05775 -0.00066 3.13957 -3.14130 1.06877 -1.06830 0.00852 3.12598 -3.10043 -0.00729 0.06919 -3.12086 2.04826 -2.11738 -0.03532 -1.12302 0.99452 3.07657 0.24280 -2.90745 2.90385 -0.24641 -3.12209 -0.00657 -3.04972 0.10040 0.02373 -3.10933 -0.03365 3.10355 -3.10612 0.03108 3.12701 -0.00958 -3.13648 0.00704 -3.13070 0.00604 3.14023 0.00009 3.09317 -0.09654 0.00299 3.09646 3.11440 0.00226 0.02318 -3.08897 2.84404 -0.30292 -0.35909 2.77714 -3.14155 -0.00063 -0.00187 3.13906 3.14113 0.00020 -0.00189 3.14037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000049 0.001734 0.000397 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.123621e-07 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 R43 R44 1 2 2 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 19 19 19 23 24 25 25 25 26 27 27 27 28 28 28 18 3 4 11 16 20 25 20 21 23 27 24 28 12 16 19 21 29 18 21 22 33 22 23 22 24 17 18 20 30 31 32 26 26 34 35 36 37 38 39 40 41 42 43 1.7246 1.4584 1.4568 1.6711 1.7904 1.3331 1.4516 1.2166 1.2252 1.3391 1.4504 1.3413 1.4467 1.3455 1.3533 1.4683 1.3874 1.0352 1.3249 1.3768 1.3959 1.0139 1.3297 1.3394 1.3312 1.3379 1.401 1.4107 1.4721 1.0874 1.0872 1.0863 1.3886 1.3939 1.0903 1.0902 1.087 1.0797 1.0877 1.0896 1.0907 1.0879 1.0905 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 11 20 23 24 12 12 16 2 2 21 10 21 21 22 22 22 2 2 10 16 16 18 1 1 12 10 10 10 30 30 31 5 5 6 7 7 11 13 13 14 8 8 14 9 9 15 5 5 5 34 34 35 23 23 24 8 8 8 38 38 39 9 9 9 41 41 42 2 2 2 2 2 2 5 8 9 10 10 10 11 11 11 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 4 11 16 11 16 16 25 27 28 16 19 19 21 29 29 18 22 33 33 23 24 10 17 17 18 20 20 12 17 17 30 31 32 31 32 32 6 17 17 11 13 13 14 15 15 14 26 26 15 26 26 34 35 36 35 36 36 24 37 37 38 39 40 39 40 40 41 42 43 42 43 43 119.3223 105.0539 109.2554 109.5441 107.6239 105.1802 116.3142 118.4197 118.9149 111.0498 118.267 130.6649 121.5548 116.6394 116.105 105.9376 130.9183 113.5958 115.3838 116.4257 115.297 123.6013 128.2754 108.0552 102.673 126.9962 130.2629 118.6614 129.0361 112.2822 110.0559 109.5944 106.3564 110.1865 110.2209 110.3562 123.9943 112.4178 123.5871 122.7927 121.3954 115.8099 118.2419 114.6787 127.0789 119.2085 118.5007 122.2907 119.5604 117.1055 123.3341 109.934 109.9726 105.0754 110.3066 110.7172 110.717 115.5717 122.2597 122.1686 104.7646 110.4336 110.5114 110.3864 110.1698 110.4429 104.8041 110.6242 110.6135 110.2211 110.2201 110.2399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 16 16 3 3 4 4 11 11 25 25 20 20 20 27 27 23 23 23 28 28 24 24 24 16 19 12 12 19 19 12 12 12 16 16 16 2 2 29 29 10 10 22 22 33 33 21 21 33 33 23 23 22 22 24 24 22 22 2 2 10 10 16 16 20 20 16 16 18 18 8 8 14 14 9 9 15 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 23 23 23 23 24 24 24 11 11 11 11 11 11 16 16 16 16 16 16 20 20 25 25 25 23 23 27 27 27 24 24 28 28 28 12 12 16 16 16 16 19 19 19 19 19 19 21 21 21 21 18 18 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 26 26 26 26 21 29 21 29 21 29 10 17 10 17 10 17 6 17 34 35 36 14 26 38 39 40 15 26 41 42 43 18 18 2 17 2 17 30 31 32 30 31 32 7 13 7 13 1 17 7 11 7 11 14 15 14 15 13 15 8 26 13 14 9 26 18 20 18 20 1 12 1 12 5 6 5 6 24 37 24 37 23 37 23 165.6053 13.2614 -65.0781 142.5781 50.3394 -102.0045 131.1241 -45.5083 0.1847 -176.4476 -116.5519 66.8157 -1.8228 177.8636 -59.9353 61.7053 -179.1052 0.4665 -179.6434 -179.2489 61.8942 -60.6084 -0.0392 179.8842 -179.9846 61.2346 -61.2105 0.4895 179.1001 -177.6392 -0.4194 3.9741 -178.8061 117.357 -121.3179 -2.0243 -64.3525 56.9726 176.2662 13.9041 -166.5953 166.3863 -14.113 -178.8849 -0.3771 -174.743 5.7488 1.3516 -178.1566 -1.931 177.8167 -177.9695 1.7782 179.1663 -0.5463 -179.7138 0.4004 -179.3757 0.3457 179.9218 0.0034 177.2226 -5.5371 0.1724 177.4127 178.4435 0.1292 1.332 -176.9823 162.9509 -17.3612 -20.5784 159.1095 -179.9923 -0.0323 -0.1058 179.8542 179.9729 0.0128 -0.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0536122386 PCM SMD-Coulomb. 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1.791263 0.000000 9.900284 7.442537 7.294904 8.475667 7.534518 5.813219 7.314675 2.617150 2.595012 9.352145 6.012372 9.902788 5.148172 3.371597 3.382218 8.153359 7.940856 9.135397 10.243292 6.918195 6.155475 3.752685 2.166642 2.170525 6.962577 1.079697 4.062638 4.038960 5.125889 10.613651 9.830737 11.110715 5.640711 6.141184 6.785405 7.841111 0.000000 8.809826 5.386670 4.411861 6.473617 6.037425 4.256927 7.091380 2.022590 6.698165 7.782036 4.863593 8.510543 5.927613 3.742856 5.905740 6.445125 6.383733 7.778795 8.669723 5.363068 5.954143 5.068659 3.250089 5.579322 5.616139 4.366664 1.087721 7.973933 3.918499 8.609845 8.596452 9.666446 6.897930 5.502583 4.835363 6.562312 4.527532 0.000000 7.094980 4.011844 3.234508 5.288170 4.439451 2.492058 5.607217 2.096278 6.194647 6.169798 3.461310 6.820455 4.600056 2.689898 4.959322 4.818494 4.661958 6.053770 7.169346 3.640155 4.513040 3.944839 2.718085 4.948575 4.238425 4.019867 1.089620 7.299590 2.515378 7.241245 7.128069 8.117209 5.575052 4.112656 3.653587 5.278325 4.527241 1.787775 0.000000 8.407065 4.129591 3.457571 5.042923 6.030876 3.897636 5.630097 2.098079 6.192204 6.737725 3.415417 7.648234 4.582322 2.667357 4.946689 5.465106 5.730670 7.133951 7.435790 5.030838 4.508454 3.926875 2.711066 4.942780 5.994665 4.019113 1.090724 7.294631 2.560551 7.393672 7.210010 8.474529 5.569501 5.834238 5.424485 7.047933 4.533009 1.786329 1.790854 0.000000 11.136896 9.607868 10.090991 10.356988 9.769002 8.382583 7.989880 6.695656 2.020074 10.747996 7.971705 11.120541 5.900576 5.898871 3.759444 9.934104 9.780012 10.572486 11.430013 9.161554 7.276760 5.083790 5.573623 3.253700 9.500517 4.352709 7.965360 1.087917 7.536788 12.112603 10.772469 12.055063 5.581674 8.488529 9.792293 10.241693 4.489650 8.718190 8.163178 8.160832 0.000000 10.484592 8.377976 9.002150 8.958922 9.277313 7.686427 6.575031 6.215466 2.096074 9.573291 6.723929 10.084028 4.573035 4.966840 2.700263 8.827881 8.892070 9.702015 10.096869 8.471659 5.928792 3.965159 4.965696 2.722853 9.242180 4.026105 7.309181 1.090535 6.434483 10.752138 9.351862 10.746823 4.179505 8.327021 9.508642 10.089540 4.518210 8.180083 7.514411 7.291048 1.786891 0.000000 9.448669 8.304543 8.906806 9.081511 8.320624 7.067215 6.531205 6.213996 2.095958 9.162608 6.730479 9.451798 4.567128 4.967541 2.700345 8.425153 8.227888 8.920145 9.880972 7.714813 5.910513 3.964291 4.964684 2.722539 8.206291 4.024718 7.306069 1.090556 6.402867 10.628037 9.266201 10.445138 4.158034 7.220009 8.617562 8.938036 4.516376 8.180205 7.293096 7.502684 1.786898 1.789260 0.000000 C13H15ClN6O7S 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 0 0 419.6930999999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;1;10;11;12;13;14;15;3;4;5;6;7;8;9;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0728,2.3642,-1.7501;1.4505,-1.6185,1.2324;1.3671,-.9452,2.5233;1.9127,-2.9988,1.1762;1.9317,2.9526,.3624;.4182,1.3823,.9232;.4787,-2.3405,-1.4757;-3.3247,.8197,2.4716;-5.7379,.5523,-1.5242;3.4929,-1.1823,-.5999;-.0891,-1.5179,.5902;4.132,-.2271,-1.2995;-1.5699,-1.3964,-1.2197;-2.4333,-.2981,.6568;-3.65,-.4384,-1.3863;2.4821,-.6561,.1301;2.4589,.7267,-.0939;3.525,.9115,-.999;3.9413,-2.5723,-.7507;1.4947,1.6963,.4511;-.3362,-1.7854,-.7486;-2.5967,-.6756,-.6076;-3.4334,.4061,1.2027;-4.6362,.2631,-.8159;1.0249,3.9841,.8323;-4.5874,.7237,.4988;-2.1152,.4937,3.2027;-5.8288,.0954,-2.8938;-.7425,-.8607,1.0516;4.3072,-2.9515,.2005;3.1166,-3.1849,-1.1066;4.744,-2.5571,-1.4825;-1.7261,-1.6341,-2.1929;.0975,3.9527,.2599;.8193,3.8438,1.8938;1.5498,4.9207,.6629;-5.3942,1.2895,.94;-2.2674,.9169,4.1931;-1.2477,.948,2.7249;-1.9897,-.5877,3.2711;-6.7966,.4504,-3.2416;-5.7882,-.9934,-2.9391;-5.0297,.5281,-3.4968; 0.2305675 0.0997911 0.0934592 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= 728 728 728 728 728 MxSgAt= 43 MxSgA2= 43. 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= 722 RedAO= T EigKep= 1.23D-06 NBF= 722 NBsUse= 720 1.00D-06 EigRej= 8.52D-07 NBFU= 720 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= 730 730 730 730 730 MxSgAt= 43 MxSgA2= 43. 1 -1.93625390e+00 1.41141314e+00 -1.03098283e+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 42 43 17 16 8 8 8 8 8 8 8 7 7 7 7 7 7 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 0.006768326 0.011752244 -0.006184501 0.001005190 0.004072077 -0.006169471 -0.001430768 0.005443603 0.015896874 0.005011927 -0.015365962 -0.000407594 0.008612226 0.008740180 -0.001256674 -0.016617308 -0.001905824 0.006775870 0.011448107 -0.008292651 -0.012873862 -0.006685890 0.006092023 0.010287075 -0.012903837 0.005895173 -0.000583242 -0.000631624 -0.015150351 0.001358968 -0.004156687 -0.001187965 0.005736331 0.014852510 0.000959165 -0.012274993 0.001696644 -0.002557109 -0.005518285 0.008677131 -0.002254831 0.005846278 -0.000677847 -0.003244411 -0.012261801 -0.003450151 -0.001297079 0.004309723 -0.003897036 0.005758806 0.002948254 -0.003932772 0.005408246 0.003248549 0.002528500 -0.007190790 -0.002164196 0.006925696 -0.008679821 -0.005766556 -0.006584331 0.004032268 0.003061326 -0.000076710 0.000012915 0.000969662 -0.004749562 0.000473348 -0.006519842 0.003094236 0.001212512 0.008816369 -0.005484892 0.010632276 0.004230309 -0.003913140 0.002301822 0.001682474 0.010166246 -0.001899650 0.008395774 -0.002524720 -0.002261269 -0.011970360 -0.001436248 0.002181756 0.001342023 -0.000758135 -0.000280271 0.002637379 -0.003013247 -0.000192393 0.000699905 0.001479529 0.000785879 -0.001347956 0.000614727 -0.000629123 -0.001725557 -0.000809972 -0.002206023 -0.001546567 0.000172515 -0.002447310 0.001119816 0.001905826 0.000760413 -0.000674350 0.000027238 -0.000143334 -0.000072583 -0.001622058 0.001045415 0.001189022 0.000355084 0.000411869 -0.002441452 -0.000640541 -0.001261911 -0.001812411 -0.001711911 0.000930629 0.000545408 0.000556130 -0.001601179 0.001590208 0.001811599 0.001146640 0.000884656 0.016617308 0.005717999 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2218.34257774388 -2218.34257849979 -0.000000755916 -2218.34257848351 0.000000016285 -2218.34257851466 -0.000000031157 -2218.34257851508 -0.000000000418 -2218.34257851548 -0.000000000402 -2218.34257851562 -0.000000000135 -2218.34257851540 0.000000000220 -2218.34257852 8 2.211611119066e+03 -1.170356800948e+04 4.032542528784e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323481848 LenY= 11322918598 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) PT111984.900S 2022-03-30T04:48:58.000 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 42 43 Cl S O O O O O O O N N N N N N 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 0.443969 0.775212 -0.265575 -0.171981 -0.098444 -0.345145 -0.348784 -0.231677 -0.215847 0.270665 -0.569393 0.047202 -0.447890 -0.258764 -0.209441 -0.727558 -0.010997 -0.551343 -0.288929 0.031771 0.364597 -0.074864 0.541598 0.435849 -0.253762 -0.707960 -0.264096 -0.262165 0.512589 0.209890 0.205508 0.202822 0.415540 0.191411 0.187008 0.184145 0.174545 0.184230 0.194831 0.186971 0.185301 0.179994 0.178965 -0.00000 -101.57849 -89.11566 -19.18613 -19.17775 -19.17640 -19.15579 -19.15570 -19.13182 -19.12831 -14.44295 -14.37897 -14.37847 -14.37433 -14.33228 -14.32752 -10.34819 -10.33227 -10.31109 -10.29610 -10.29426 -10.28505 -10.27753 -10.22948 -10.22260 -10.21908 -10.21852 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2.33691 2.35840 2.36812 2.39645 2.41756 2.43305 2.43654 2.44998 2.45450 2.46974 2.47210 2.47777 2.49621 2.50153 2.51392 2.52162 2.52974 2.53520 2.53965 2.54668 2.55010 2.55319 2.55742 2.56438 2.57495 2.58554 2.61827 2.62015 2.64354 2.65169 2.65753 2.66382 2.66974 2.67245 2.68408 2.69731 2.70750 2.73864 2.74521 2.75377 2.75964 2.76054 2.77602 2.77624 2.77886 2.79591 2.80605 2.81239 2.82157 2.82928 2.83874 2.84188 2.84766 2.85003 2.85642 2.87030 2.87937 2.88548 2.89061 2.89845 2.90724 2.92193 2.93102 2.93518 2.95328 2.97083 2.97894 2.98316 2.99516 3.00501 3.03062 3.03732 3.04232 3.04524 3.05289 3.06956 3.07413 3.10356 3.11199 3.11673 3.12980 3.13855 3.15304 3.16096 3.19799 3.20668 3.21751 3.22264 3.23549 3.25889 3.30000 3.33473 3.33853 3.34511 3.36248 3.37281 3.37472 3.39101 3.41720 3.42861 3.47177 3.47550 3.51717 3.54265 3.56957 3.59022 3.59306 3.60526 3.69228 3.70156 3.71171 3.72684 3.73579 3.78355 3.78679 3.79216 3.79705 3.81846 3.84955 3.85684 3.86041 3.89312 3.90674 3.93350 3.94756 3.96433 3.97754 3.98871 4.00047 4.01880 4.06738 4.07326 4.08532 4.13397 4.17442 4.18772 4.28287 4.29447 4.37560 4.43055 4.55822 4.60329 4.68227 4.74744 4.95165 4.95755 4.99549 5.01046 5.02107 5.04308 5.06822 5.08440 5.10162 5.10763 5.12030 5.16477 5.21606 5.26632 5.29032 5.30917 5.33248 5.35715 5.36087 5.39168 5.40810 5.66379 5.76259 5.82743 5.83959 5.92552 8.20880 9.79877 17.36999 17.43618 17.56739 23.63067 23.72047 23.83607 23.86733 23.87852 23.89592 23.91999 23.92141 23.92898 23.93886 23.94448 24.03017 24.10255 25.83726 26.14090 26.69483 35.47724 35.53052 35.53878 35.60097 35.68993 35.72990 49.87109 49.89909 49.91928 49.94491 49.97344 50.01329 50.02985 189.32327 215.79642 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 42 43 Cl S O O O O O O O N N N N N N 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 0.487144 0.673322 -0.267873 -0.184140 -0.104615 -0.334731 -0.342107 -0.241189 -0.232195 0.264161 -0.477865 0.042807 -0.430402 -0.229136 -0.197307 -0.657703 0.140581 -0.676482 -0.269964 -0.055934 0.293441 -0.084888 0.507000 0.429306 -0.238929 -0.696322 -0.252828 -0.256583 0.486783 0.208347 0.206894 0.204698 0.412616 0.194538 0.189044 0.186774 0.177361 0.186659 0.199782 0.188235 0.187982 0.182032 0.181687 -0.00000 -1.94739511e+00 1.54657102e+00 -8.77998566e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9498 3.9310 -2.2316 6.7032 -165.6622 -170.5971 -173.7517 0.9679 12.5395 8.4100 4.3415 -0.5934 -3.7480 0.9679 12.5395 8.4100 -81.8408 113.9506 -14.9951 16.0222 -62.1935 -58.4026 -87.2447 21.8000 2.0400 16.2099 -10030.0454 -3000.8392 -2322.1614 -189.8236 580.3759 85.3958 101.3173 146.3003 40.6381 -2155.3297 -1919.2719 -952.4911 67.8377 -30.2770 37.8948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2218.3425785 2.962E-9 5.284E-5 3.019972,-1.1263657,-1.8936063,0.0837822,9.4956619,6.2092847 C01 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AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;1;10;11;12;13;14;15;3;4;5;6;7;8;9;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0885,2.3824,-1.5666;1.3762,-1.7172,1.1666;1.2866,-1.1134,2.491;1.8202,-3.099,1.0411;1.9304,2.8868,.5504;.389,1.3103,1.0084;.4273,-2.2783,-1.5874;-3.3796,.7188,2.482;-5.7481,.7017,-1.5494;3.4463,-1.2123,-.6163;-.1539,-1.5602,.5134;4.1068,-.23,-1.256;-1.6112,-1.3201,-1.3038;-2.4819,-.3123,.6196;-3.6758,-.3247,-1.4417;2.4341,-.7117,.1296;2.4325,.6813,-.0196;3.5119,.8994,-.9013;3.8775,-2.5984,-.837;1.4752,1.6339,.5662;-.3886,-1.7515,-.8405;-2.6353,-.6187,-.6652;-3.4787,.3757,1.1914;-4.6591,.359,-.8453;1.0323,3.9043,1.0652;-4.6197,.7474,.4928;-2.1836,.3365,3.2079;-5.8288,.3206,-2.9426;-.8038,-.9195,1.0023;4.2266,-3.0335,.0964;3.0488,-3.179,-1.2348;4.6889,-2.5553,-1.5579;-1.7589,-1.5028,-2.2901;.1115,3.9171,.4815;.812,3.7099,2.1151;1.572,4.8411,.9525;-5.424,1.3,.9548;-2.3418,.7079,4.218;-1.3043,.8035,2.7652;-2.0737,-.7486,3.2192;-6.7874,.7077,-3.2816;-5.8026,-.7647,-3.0462;-5.0167,.7737,-3.5122; Gaussian 16 GINC-FUENLABRADA APULGAR Optimization halosulfuron_methyl CONF1 water EM64L-G16RevC.01 123 C1[X(C13H15ClN6O7S)] 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 0 0 419.6930999999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;1;10;11;12;13;14;15;3;4;5;6;7;8;9;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0885,2.3824,-1.5666;1.3762,-1.7172,1.1666;1.2866,-1.1134,2.491;1.8202,-3.099,1.0411;1.9304,2.8868,.5504;.389,1.3103,1.0084;.4273,-2.2783,-1.5874;-3.3796,.7188,2.482;-5.7481,.7017,-1.5494;3.4463,-1.2123,-.6163;-.1539,-1.5602,.5134;4.1068,-.23,-1.256;-1.6112,-1.3201,-1.3038;-2.4819,-.3123,.6196;-3.6758,-.3247,-1.4417;2.4341,-.7117,.1296;2.4325,.6813,-.0196;3.5119,.8994,-.9013;3.8775,-2.5984,-.837;1.4752,1.6339,.5662;-.3886,-1.7515,-.8405;-2.6353,-.6187,-.6652;-3.4787,.3757,1.1914;-4.6591,.359,-.8453;1.0323,3.9043,1.0652;-4.6197,.7474,.4928;-2.1836,.3365,3.2079;-5.8288,.3206,-2.9426;-.8038,-.9195,1.0023;4.2266,-3.0335,.0964;3.0488,-3.179,-1.2348;4.6889,-2.5553,-1.5579;-1.7589,-1.5028,-2.2901;.1115,3.9171,.4815;.812,3.7099,2.1151;1.572,4.8411,.9525;-5.424,1.3,.9548;-2.3418,.7079,4.218;-1.3043,.8035,2.7652;-2.0737,-.7486,3.2192;-6.7874,.7077,-3.2816;-5.8026,-.7647,-3.0462;-5.0167,.7737,-3.5122; Optimization halosulfuron_methyl CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 32 16 16 16 16 16 16 16 14 14 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 2 2 2 2 2 2 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/halosulfuron_methyl/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 19 19 19 23 24 25 25 25 26 27 27 27 28 28 28 18 3 4 11 16 20 25 20 21 23 27 24 28 12 16 19 21 29 18 21 22 33 22 23 22 24 17 18 20 30 31 32 26 26 34 35 36 37 38 39 40 41 42 43 1.7246 1.4584 1.4568 1.6711 1.7904 1.3331 1.4516 1.2166 1.2252 1.3391 1.4504 1.3413 1.4467 1.3455 1.3533 1.4683 1.3874 1.0352 1.3249 1.3768 1.3959 1.0139 1.3297 1.3394 1.3312 1.3379 1.401 1.4107 1.4721 1.0874 1.0872 1.0863 1.3886 1.3939 1.0903 1.0902 1.087 1.0797 1.0877 1.0896 1.0907 1.0879 1.0905 1.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 11 20 23 24 12 12 16 2 2 21 10 21 21 22 22 22 2 2 10 16 16 18 1 1 12 10 10 10 30 30 31 5 5 6 7 7 11 13 13 14 8 8 14 9 9 15 5 5 5 34 34 35 23 23 24 8 8 8 38 38 39 9 9 9 41 41 42 2 2 2 2 2 2 5 8 9 10 10 10 11 11 11 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 4 11 16 11 16 16 25 27 28 16 19 19 21 29 29 18 22 33 33 23 24 10 17 17 18 20 20 12 17 17 30 31 32 31 32 32 6 17 17 11 13 13 14 15 15 14 26 26 15 26 26 34 35 36 35 36 36 24 37 37 38 39 40 39 40 40 41 42 43 42 43 43 119.3223 105.0539 109.2554 109.5441 107.6239 105.1802 116.3142 118.4197 118.9149 111.0498 118.267 130.6649 121.5548 116.6394 116.105 105.9376 130.9183 113.5958 115.3838 116.4257 115.297 123.6013 128.2754 108.0552 102.673 126.9962 130.2629 118.6614 129.0361 112.2822 110.0559 109.5944 106.3564 110.1865 110.2209 110.3562 123.9943 112.4178 123.5871 122.7927 121.3954 115.8099 118.2419 114.6787 127.0789 119.2085 118.5007 122.2907 119.5604 117.1055 123.3341 109.934 109.9726 105.0754 110.3066 110.7172 110.717 115.5717 122.2597 122.1686 104.7646 110.4336 110.5114 110.3864 110.1698 110.4429 104.8041 110.6242 110.6135 110.2211 110.2201 110.2399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 16 16 3 3 4 4 11 11 25 25 20 20 20 27 27 23 23 23 28 28 24 24 24 16 19 12 12 19 19 12 12 12 16 16 16 2 2 29 29 10 10 22 22 33 33 21 21 33 33 23 23 22 22 24 24 22 22 2 2 10 10 16 16 20 20 16 16 18 18 8 8 14 14 9 9 15 15 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 23 23 23 23 24 24 24 24 11 11 11 11 11 11 16 16 16 16 16 16 20 20 25 25 25 23 23 27 27 27 24 24 28 28 28 12 12 16 16 16 16 19 19 19 19 19 19 21 21 21 21 18 18 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 26 26 26 26 26 21 29 21 29 21 29 10 17 10 17 10 17 6 17 34 35 36 14 26 38 39 40 15 26 41 42 43 18 18 2 17 2 17 30 31 32 30 31 32 7 13 7 13 1 17 7 11 7 11 14 15 14 15 13 15 8 26 13 14 9 26 18 20 18 20 1 12 1 12 5 6 5 6 24 37 24 37 23 37 23 37 165.6053 13.2614 -65.0781 142.5781 50.3394 -102.0045 131.1241 -45.5083 0.1847 -176.4476 -116.5519 66.8157 -1.8228 177.8636 -59.9353 61.7053 -179.1052 0.4665 -179.6434 -179.2489 61.8942 -60.6084 -0.0392 179.8842 -179.9846 61.2346 -61.2105 0.4895 179.1001 -177.6392 -0.4194 3.9741 -178.8061 117.357 -121.3179 -2.0243 -64.3525 56.9726 176.2662 13.9041 -166.5953 166.3863 -14.113 -178.8849 -0.3771 -174.743 5.7488 1.3516 -178.1566 -1.931 177.8167 -177.9695 1.7782 179.1663 -0.5463 -179.7138 0.4004 -179.3757 0.3457 179.9218 0.0034 177.2226 -5.5371 0.1724 177.4127 178.4435 0.1292 1.332 -176.9823 162.9509 -17.3612 -20.5784 159.1095 -179.9923 -0.0323 -0.1058 179.8542 179.9729 0.0128 -0.1069 179.9331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00215 0.00291 0.00419 0.00426 0.00458 0.00558 0.00677 0.00700 0.00720 0.00917 0.01099 0.01224 0.01313 0.01331 0.01481 0.01680 0.01905 0.01992 0.02187 0.02723 0.02740 0.04200 0.04555 0.04680 0.04915 0.05090 0.05678 0.05846 0.05883 0.07086 0.07989 0.08128 0.08206 0.08254 0.08261 0.08346 0.08459 0.10094 0.10759 0.11299 0.12126 0.12342 0.12445 0.12482 0.12582 0.13039 0.14537 0.15051 0.16663 0.17529 0.17825 0.18053 0.18176 0.18402 0.18496 0.18581 0.18725 0.18764 0.18829 0.19160 0.19687 0.19894 0.20428 0.20957 0.21133 0.21645 0.22636 0.23129 0.23360 0.23510 0.23817 0.24117 0.24779 0.26109 0.27626 0.27899 0.30494 0.31091 0.31717 0.32304 0.32409 0.32930 0.33323 0.33933 0.34086 0.34094 0.34365 0.34475 0.34587 0.34763 0.34854 0.35415 0.35456 0.35605 0.35674 0.35781 0.36084 0.36504 0.36966 0.37701 0.39124 0.39531 0.40753 0.42484 0.43597 0.45105 0.45730 0.45888 0.46352 0.48074 0.49873 0.52077 0.54788 0.55160 0.57282 0.57890 0.59200 0.62399 0.65828 0.77407 0.82015 1.08427 Angle between quadratic step and forces= 81.75 degrees. 1 2 3 0.06709561 0.00133675 0.00000055 0.00066862 0.00000448 0.00000446 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 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.25907 2.75594 2.75293 3.15798 3.38340 2.51925 2.74310 2.29905 2.31525 2.53045 2.74084 2.53468 2.73381 2.54259 2.55746 2.77472 2.62174 1.95631 2.50363 2.60170 2.63789 1.91591 2.51270 2.53108 2.51551 2.52833 2.64745 2.66579 2.78180 2.05491 2.05456 2.05274 2.62402 2.63405 2.06037 2.06023 2.05414 2.04033 2.05549 2.05908 2.06117 2.05586 2.06081 2.06085 2.08257 1.83354 1.90687 1.91190 1.87839 1.83574 2.03007 2.06681 2.07546 1.93818 2.06415 2.28053 2.12153 2.03574 2.02642 1.84896 2.28496 1.98262 2.01383 2.03201 2.01231 2.15725 2.23883 1.88592 1.79198 2.21650 2.27352 2.07103 2.25211 1.95969 1.92084 1.91278 1.85627 1.92312 1.92372 1.92608 2.16411 1.96206 2.15700 2.14314 2.11875 2.02126 2.06371 2.00152 2.21794 2.08058 2.06823 2.13437 2.08672 2.04388 2.15259 1.91871 1.91938 1.83391 1.92521 1.93238 1.93238 2.01711 2.13383 2.13224 1.82849 1.92743 1.92879 1.92661 1.92283 1.92759 1.82918 1.93076 1.93057 1.92372 1.92370 1.92405 2.89036 0.23146 -1.13583 2.48846 0.87859 -1.78031 2.28855 -0.79427 0.00322 -3.07959 -2.03421 1.16615 -0.03181 3.10431 -1.04607 1.07696 -3.12598 0.00814 -3.13537 -3.12848 1.08026 -1.05782 -0.00068 3.13957 -3.14132 1.06874 -1.06833 0.00854 3.12589 -3.10039 -0.00732 0.06936 -3.12076 2.04827 -2.11740 -0.03533 -1.12316 0.99436 3.07643 0.24267 -2.90764 2.90399 -0.24632 -3.12213 -0.00658 -3.04984 0.10034 0.02359 -3.10942 -0.03370 3.10349 -3.10615 0.03103 3.12704 -0.00954 -3.13660 0.00699 -3.13070 0.00603 3.14023 0.00006 3.09312 -0.09664 0.00301 3.09644 3.11443 0.00226 0.02325 -3.08892 2.84403 -0.30301 -0.35916 2.77698 -3.14146 -0.00056 -0.00185 3.13905 3.14112 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-3.11005 -0.04676 3.08980 -3.11419 0.02237 3.12303 -0.01284 -3.13341 0.01112 -3.12945 0.00659 3.14060 0.00150 3.09991 -0.08738 0.00255 3.09844 3.11816 0.00189 0.02446 -3.09181 2.89671 -0.25089 -0.30337 2.83221 3.14028 -0.00059 -0.00423 3.13808 -3.14158 -0.00071 -0.00242 3.13845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000049 0.318743 0.067504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.753530e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 750 A 722 A 722 1159 750 112 112 3241.1113068058 43 43 43 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 -0.0544453688 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.624334 0.000000 6.044399 1.458378 0.000000 6.480047 1.456789 2.515945 0.000000 3.064801 4.677994 4.492383 6.006898 0.000000 4.633133 3.188396 2.979612 4.635952 2.251886 0.000000 5.926743 2.966402 4.327679 3.085890 5.788544 4.429197 0.000000 8.656233 5.502939 5.012977 6.609813 6.052091 4.089452 6.327289 0.000000 9.979148 7.998985 8.312996 8.856363 8.254934 6.676576 6.856922 4.675673 0.000000 3.773175 2.778315 3.785484 2.991869 4.523413 4.283773 3.345737 7.740920 9.437789 0.000000 6.153718 1.671132 2.487074 2.558074 4.911343 2.963036 2.295004 4.412883 6.376981 3.789390 0.000000 2.630856 3.941702 4.772267 4.328608 4.208823 4.617657 4.224224 8.421377 9.903234 1.345479 4.801519 0.000000 6.801686 3.896791 4.779144 4.520780 5.803313 4.033098 2.270232 4.649332 4.611085 5.105158 2.341687 5.821163 0.000000 7.430369 4.142255 4.283155 5.143116 5.450474 3.320566 4.147207 2.310297 4.049766 6.122219 2.643456 6.850999 2.339480 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AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;1;10;11;12;13;14;15;3;4;5;6;7;8;9;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0728,2.3642,-1.7501;1.4505,-1.6185,1.2324;1.3671,-.9452,2.5233;1.9127,-2.9988,1.1762;1.9317,2.9526,.3624;.4182,1.3823,.9232;.4787,-2.3405,-1.4757;-3.3247,.8197,2.4716;-5.7379,.5523,-1.5242;3.4929,-1.1823,-.5999;-.0891,-1.5179,.5902;4.132,-.2271,-1.2995;-1.5699,-1.3964,-1.2197;-2.4333,-.2981,.6568;-3.65,-.4384,-1.3863;2.4821,-.6561,.1301;2.4589,.7267,-.0939;3.525,.9115,-.999;3.9413,-2.5723,-.7507;1.4947,1.6963,.4511;-.3362,-1.7854,-.7486;-2.5967,-.6756,-.6076;-3.4334,.4061,1.2027;-4.6362,.2631,-.8159;1.0249,3.9841,.8323;-4.5874,.7237,.4988;-2.1152,.4937,3.2027;-5.8288,.0954,-2.8938;-.7425,-.8607,1.0516;4.3072,-2.9515,.2005;3.1166,-3.1849,-1.1066;4.744,-2.5571,-1.4825;-1.7261,-1.6341,-2.1929;.0975,3.9527,.2599;.8193,3.8438,1.8938;1.5498,4.9207,.6629;-5.3942,1.2895,.94;-2.2674,.9169,4.1931;-1.2477,.948,2.7249;-1.9897,-.5877,3.2711;-6.7966,.4504,-3.2416;-5.7882,-.9934,-2.9391;-5.0297,.5281,-3.4968; 0.2305675 0.0997911 0.0934592 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= 722 RedAO= T EigKep= 1.23D-06 NBF= 722 NBsUse= 720 1.00D-06 EigRej= 8.52D-07 NBFU= 720 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= 730 730 730 730 730 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2218.34257851560 -2218.34257851532 0.000000000279 -2218.34257852 2 2.211611118937e+03 -1.170356800631e+04 4.032542525740e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323481848 LenY= 11322918598 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13333 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 6.81D-14 1.00D-09 XBig12= 2.67D+02 5.75D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.81D-14 1.00D-09 XBig12= 5.83D+01 1.11D+00. 129 vectors produced by pass 2 Test12= 6.81D-14 1.00D-09 XBig12= 4.61D-01 5.77D-02. 129 vectors produced by pass 3 Test12= 6.81D-14 1.00D-09 XBig12= 3.58D-03 3.71D-03. 129 vectors produced by pass 4 Test12= 6.81D-14 1.00D-09 XBig12= 1.38D-05 2.41D-04. 117 vectors produced by pass 5 Test12= 6.81D-14 1.00D-09 XBig12= 3.07D-08 1.18D-05. 69 vectors produced by pass 6 Test12= 6.81D-14 1.00D-09 XBig12= 5.19D-11 6.36D-07. 5 vectors produced by pass 7 Test12= 6.81D-14 1.00D-09 XBig12= 8.06D-14 3.27D-08. 3 vectors produced by pass 8 Test12= 6.81D-14 1.00D-09 XBig12= 1.19D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 839 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 365.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.201 -44.189 349.618 -17.042 16.187 350.130 403.631 -44.246 369.081 -26.836 18.793 373.862 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT64838.700S 2022-03-30T07:04:23.000 -101.57849 -89.11566 -19.18613 -19.17775 -19.17640 -19.15579 -19.15570 -19.13182 -19.12831 -14.44295 -14.37897 -14.37847 -14.37433 -14.33228 -14.32752 -10.34819 -10.33227 -10.31109 -10.29610 -10.29426 -10.28505 -10.27753 -10.22948 -10.22260 -10.21908 -10.21852 -10.21379 -10.18374 -9.49307 -8.17546 -7.25809 -7.24779 -7.24719 -6.13841 -6.13773 -6.13706 -1.16675 -1.12999 -1.10358 -1.10273 -1.09622 -1.09495 -1.05197 -1.04188 -1.02640 -0.96530 -0.93993 -0.91884 -0.90892 -0.85517 -0.84394 -0.80947 -0.76669 -0.74668 -0.73619 -0.71558 -0.70667 -0.69642 -0.66798 -0.65317 -0.63441 -0.60250 -0.59519 -0.58945 -0.57573 -0.56524 -0.55402 -0.53918 -0.53180 -0.52218 -0.51402 -0.50720 -0.50371 -0.49926 -0.49644 -0.49307 -0.48525 -0.48222 -0.47803 -0.47604 -0.46815 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2.93102 2.93518 2.95328 2.97083 2.97894 2.98316 2.99516 3.00501 3.03062 3.03732 3.04232 3.04524 3.05289 3.06956 3.07413 3.10356 3.11199 3.11673 3.12980 3.13855 3.15304 3.16096 3.19799 3.20668 3.21751 3.22264 3.23549 3.25889 3.30000 3.33473 3.33853 3.34511 3.36248 3.37281 3.37472 3.39101 3.41720 3.42861 3.47177 3.47550 3.51717 3.54265 3.56957 3.59022 3.59306 3.60526 3.69228 3.70156 3.71171 3.72684 3.73579 3.78355 3.78679 3.79216 3.79705 3.81846 3.84955 3.85684 3.86041 3.89312 3.90674 3.93350 3.94756 3.96433 3.97754 3.98871 4.00047 4.01880 4.06738 4.07326 4.08532 4.13397 4.17442 4.18772 4.28287 4.29447 4.37560 4.43055 4.55822 4.60329 4.68227 4.74744 4.95165 4.95755 4.99549 5.01046 5.02107 5.04308 5.06822 5.08440 5.10162 5.10763 5.12030 5.16477 5.21606 5.26632 5.29032 5.30917 5.33248 5.35715 5.36087 5.39168 5.40810 5.66379 5.76259 5.82743 5.83959 5.92552 8.20880 9.79877 17.36999 17.43618 17.56739 23.63067 23.72047 23.83607 23.86733 23.87852 23.89592 23.91999 23.92141 23.92898 23.93886 23.94448 24.03017 24.10255 25.83726 26.14090 26.69483 35.47724 35.53052 35.53878 35.60097 35.68993 35.72990 49.87109 49.89909 49.91928 49.94491 49.97344 50.01329 50.02985 189.32327 215.79642 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 42 43 Cl S O O O O O O O N N N N N N 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 0.487144 0.673322 -0.267873 -0.184140 -0.104615 -0.334731 -0.342107 -0.241189 -0.232195 0.264161 -0.477865 0.042807 -0.430402 -0.229136 -0.197307 -0.657703 0.140581 -0.676482 -0.269964 -0.055934 0.293441 -0.084888 0.507000 0.429306 -0.238929 -0.696322 -0.252828 -0.256583 0.486783 0.208347 0.206894 0.204698 0.412616 0.194538 0.189044 0.186774 0.177361 0.186659 0.199782 0.188235 0.187982 0.182032 0.181687 -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 26 27 28 Cl S O O O O O O O N N N N N N C C C C C C C C C C C C C 0.487144 0.673322 -0.267873 -0.184140 -0.104615 -0.334731 -0.342107 -0.241189 -0.232195 0.264161 0.008919 0.042807 -0.017786 -0.229136 -0.197307 -0.657703 0.140581 -0.676482 0.349974 -0.055934 0.293441 -0.084888 0.507000 0.429306 0.331427 -0.518962 0.321848 0.295118 -0.00000 -1.94739492e+00 1.54657091e+00 -8.77998609e-01 3.97201304e+02 -4.41887718e+01 3.49618156e+02 -1.70418499e+01 1.61866409e+01 3.50129882e+02 -8.4529 -3.2948 -0.0009 0.0005 0.0015 6.5841 9.4477 17.1810 34.6340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4720 17.0266 34.5729 41.7751 52.1281 70.3187 75.0189 83.4382 97.5347 107.6048 119.4397 130.8802 153.3492 165.7687 171.3116 172.7411 183.5325 184.6636 192.6878 197.5853 206.6565 221.4458 225.7575 248.8930 252.1047 256.9695 259.3917 274.1852 299.7615 310.4256 332.6746 356.7141 366.5719 370.2189 378.2203 425.6944 446.3715 486.0847 504.3054 515.5079 579.3008 589.8741 614.1229 623.5952 626.8174 654.5316 679.6378 684.3823 693.8803 702.7350 703.8847 752.1965 758.5247 772.6810 783.8472 797.1008 825.0673 832.0982 873.7232 917.5303 958.5574 986.2568 1010.0188 1017.4739 1048.7954 1075.4831 1082.7914 1092.6529 1112.4581 1141.9183 1147.8139 1166.3010 1168.5264 1168.6138 1171.3322 1204.6508 1210.1223 1215.5786 1251.9451 1258.5201 1281.0989 1305.3462 1326.0404 1363.9272 1369.6465 1370.3475 1416.2733 1420.9793 1434.4693 1464.5506 1467.9043 1469.9178 1472.0462 1472.1574 1473.5226 1474.3655 1475.0925 1476.9013 1478.6444 1483.7228 1493.1609 1499.0531 1516.3251 1534.8394 1583.5874 1622.2872 1682.5179 1704.5462 3053.5018 3056.7286 3059.3498 3089.0176 3134.7801 3142.4753 3143.1389 3160.4721 3164.9673 3174.1855 3175.6741 3189.3035 3201.8191 3235.8355 3581.4377 5.7252 7.2898 7.8623 8.2752 6.5422 3.9587 4.8124 5.0808 8.3797 4.1910 3.3360 4.7812 4.8657 3.1829 3.7783 3.1572 1.4492 1.3316 1.4891 1.4933 4.4849 3.9762 6.9129 8.0863 3.6625 4.9229 4.3726 12.6750 6.1370 5.8494 4.8264 6.4926 5.5275 6.6636 7.2136 9.2195 9.7014 10.8664 9.9019 7.0852 8.4199 1.1297 6.8634 7.1521 6.4114 8.1830 1.8193 5.2003 2.2076 6.1504 7.6783 9.9748 7.3284 5.5554 3.3294 10.8597 2.5335 6.0297 5.0833 6.9190 8.4824 7.6744 8.4527 7.5427 4.5046 2.4475 6.9838 3.3319 3.2816 5.2737 1.3145 1.2651 1.2769 1.2748 2.2655 1.5700 1.5212 1.5679 7.2026 3.8116 7.0117 4.1063 8.6965 3.9469 3.0840 5.0046 9.7730 2.7400 2.6206 1.2801 1.5010 1.0379 1.0615 1.3011 1.2696 1.0441 1.0528 1.1019 1.0554 1.1530 1.3821 1.8110 2.0845 7.9482 9.8612 6.2866 6.4093 11.4975 1.0294 1.0296 1.0293 1.0308 1.1089 1.1091 1.1079 1.1068 1.1072 1.1075 1.1075 1.1073 1.0803 1.0950 1.0780 0.0001 0.0012 0.0055 0.0085 0.0105 0.0115 0.0160 0.0208 0.0470 0.0286 0.0280 0.0483 0.0674 0.0515 0.0653 0.0555 0.0288 0.0268 0.0326 0.0343 0.1128 0.1149 0.2076 0.2951 0.1371 0.1915 0.1733 0.5614 0.3249 0.3321 0.3147 0.4868 0.4376 0.5381 0.6080 0.9844 1.1389 1.5127 1.4837 1.1094 1.6648 0.2316 1.5251 1.6387 1.4842 2.0655 0.4951 1.4351 0.6262 1.7895 2.2414 3.3252 2.4843 1.9542 1.2053 4.0653 1.0161 2.4598 2.2863 3.4319 4.5920 4.3982 5.0805 4.6007 2.9193 1.6680 4.8243 2.3438 2.3928 4.0517 1.0203 1.0139 1.0273 1.0257 1.8314 1.3423 1.3125 1.3650 6.6514 3.5570 6.7801 4.1224 9.0096 4.3261 3.4087 5.5370 11.5497 3.2597 3.1771 1.6177 1.9056 1.3213 1.3552 1.6614 1.6242 1.3373 1.3496 1.4161 1.3596 1.4955 1.8155 2.3978 2.8238 11.0318 14.5702 9.7481 10.6901 19.6821 5.6548 5.6682 5.6763 5.7949 6.4204 6.4530 6.4490 6.5138 6.5344 6.5743 6.5804 6.6358 6.5253 6.7552 8.1465 0.4391 0.3220 0.3289 0.1232 3.2870 5.7174 7.8990 5.4946 3.9255 2.8784 0.1858 1.1584 1.9373 1.4848 1.7132 0.2056 0.1430 0.8266 1.3978 0.5542 11.3229 25.7703 26.2815 11.1834 3.1950 2.7667 9.7281 9.8381 2.1445 22.9058 9.0403 1.3297 26.1020 0.5400 14.9871 9.6764 5.5667 246.4058 76.1415 10.9318 142.6705 281.5945 83.1425 8.6349 23.4262 24.0298 43.8440 11.7229 51.1455 54.6232 19.0959 52.5669 16.3523 52.5343 1.9603 32.3066 113.7636 54.7505 118.1841 9.4412 6.6993 125.3033 33.1972 79.0639 73.1067 33.8253 316.1255 372.7125 130.9087 153.9290 4.4751 0.8220 22.9703 0.5398 792.1472 263.4639 8.8319 44.2334 1014.8298 225.4114 823.2007 76.0036 52.7526 1150.1540 101.9135 36.1818 95.4399 11.7888 87.8466 1.0596 838.2075 15.6786 17.1199 64.8712 144.1848 17.4855 25.5591 28.7654 35.8385 6.3877 14.6873 247.7397 394.1104 340.3974 1118.4934 1134.1343 891.3612 909.9879 44.3873 39.7323 27.1317 10.9040 27.3054 18.9249 15.6892 21.8124 51.8260 13.3593 1.5218 3.8438 1352.3298 4.8873 206.0241 -0.10 -0.00 -0.05 0.02 -0.03 0.03 0.02 -0.04 0.03 0.04 -0.02 0.02 -0.16 -0.01 -0.15 -0.03 -0.06 0.05 0.03 -0.01 0.02 0.01 -0.07 0.05 0.11 0.15 -0.03 0.02 0.01 0.04 0.02 -0.05 0.03 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AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;1;10;11;12;13;14;15;3;4;5;6;7;8;9;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0885,2.3824,-1.5666;1.3762,-1.7172,1.1666;1.2866,-1.1134,2.491;1.8202,-3.099,1.0411;1.9304,2.8868,.5504;.389,1.3103,1.0084;.4273,-2.2783,-1.5874;-3.3796,.7188,2.482;-5.7481,.7017,-1.5494;3.4463,-1.2123,-.6163;-.1539,-1.5602,.5134;4.1068,-.23,-1.256;-1.6112,-1.3201,-1.3038;-2.4819,-.3123,.6196;-3.6758,-.3247,-1.4417;2.4341,-.7117,.1296;2.4325,.6813,-.0196;3.5119,.8994,-.9013;3.8775,-2.5984,-.837;1.4752,1.6339,.5662;-.3886,-1.7515,-.8405;-2.6353,-.6187,-.6652;-3.4787,.3757,1.1914;-4.6591,.359,-.8453;1.0323,3.9043,1.0652;-4.6197,.7474,.4928;-2.1836,.3365,3.2079;-5.8288,.3206,-2.9426;-.8038,-.9195,1.0023;4.2266,-3.0335,.0964;3.0488,-3.179,-1.2348;4.6889,-2.5553,-1.5579;-1.7589,-1.5028,-2.2901;.1115,3.9171,.4815;.812,3.7099,2.1151;1.572,4.8411,.9525;-5.424,1.3,.9548;-2.3418,.7079,4.218;-1.3043,.8035,2.7652;-2.0737,-.7486,3.2192;-6.7874,.7077,-3.2816;-5.8026,-.7647,-3.0462;-5.0167,.7737,-3.5122; Gaussian 16 30-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C13H15ClN6O7S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.6930999999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;1;10;11;12;13;14;15;3;4;5;6;7;8;9;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0885,2.3824,-1.5666;1.3762,-1.7172,1.1666;1.2866,-1.1134,2.491;1.8202,-3.099,1.0411;1.9304,2.8868,.5504;.389,1.3103,1.0084;.4273,-2.2783,-1.5874;-3.3796,.7188,2.482;-5.7481,.7017,-1.5494;3.4463,-1.2123,-.6163;-.1539,-1.5602,.5134;4.1068,-.23,-1.256;-1.6112,-1.3201,-1.3038;-2.4819,-.3123,.6196;-3.6758,-.3247,-1.4417;2.4341,-.7117,.1296;2.4325,.6813,-.0196;3.5119,.8994,-.9013;3.8775,-2.5984,-.837;1.4752,1.6339,.5662;-.3886,-1.7515,-.8405;-2.6353,-.6187,-.6652;-3.4787,.3757,1.1914;-4.6591,.359,-.8453;1.0323,3.9043,1.0652;-4.6197,.7474,.4928;-2.1836,.3365,3.2079;-5.8288,.3206,-2.9426;-.8038,-.9195,1.0023;4.2266,-3.0335,.0964;3.0488,-3.179,-1.2348;4.6889,-2.5553,-1.5579;-1.7589,-1.5028,-2.2901;.1115,3.9171,.4815;.812,3.7099,2.1151;1.572,4.8411,.9525;-5.424,1.3,.9548;-2.3418,.7079,4.218;-1.3043,.8035,2.7652;-2.0737,-.7486,3.2192;-6.7874,.7077,-3.2816;-5.8026,-.7647,-3.0462;-5.0167,.7737,-3.5122; 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 halosulfuron_methyl CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 32 16 16 16 16 16 16 16 14 14 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 2 2 2 2 2 2 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 750 A 722 A 722 1159 750 112 112 3241.1113068058 43 43 43 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 -0.0544453688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.624334 0.000000 6.044399 1.458378 0.000000 6.480047 1.456789 2.515945 0.000000 3.064801 4.677994 4.492383 6.006898 0.000000 4.633133 3.188396 2.979612 4.635952 2.251886 0.000000 5.926743 2.966402 4.327679 3.085890 5.788544 4.429197 0.000000 8.656233 5.502939 5.012977 6.609813 6.052091 4.089452 6.327289 0.000000 9.979148 7.998985 8.312996 8.856363 8.254934 6.676576 6.856922 4.675673 0.000000 3.773175 2.778315 3.785484 2.991869 4.523413 4.283773 3.345737 7.740920 9.437789 0.000000 6.153718 1.671132 2.487074 2.558074 4.911343 2.963036 2.295004 4.412883 6.376981 3.789390 0.000000 2.630856 3.941702 4.772267 4.328608 4.208823 4.617657 4.224224 8.421377 9.903234 1.345479 4.801519 0.000000 6.801686 3.896791 4.779144 4.520780 5.803313 4.033098 2.270232 4.649332 4.611085 5.105158 2.341687 5.821163 0.000000 7.430369 4.142255 4.283155 5.143116 5.450474 3.320566 4.147207 2.310297 4.049766 6.122219 2.643456 6.850999 2.339480 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3.660310 1.225178 5.107552 5.936754 3.879147 1.387367 4.764080 1.376761 2.930025 3.633526 3.160655 3.814614 4.716404 4.349304 4.112572 0.000000 7.418060 4.544702 5.058379 5.377240 5.883165 3.958304 3.603349 3.499630 3.494983 6.110715 2.903886 6.779098 1.395911 1.329665 1.331153 5.132130 5.271582 6.336225 6.809149 4.846280 2.522217 0.000000 8.300309 5.286916 5.158896 6.338364 5.997924 3.983214 5.479265 1.339057 3.573280 7.331157 3.906576 7.993573 3.548160 1.339388 2.731793 6.105011 6.041749 7.315876 8.189818 5.149285 4.266430 2.268730 0.000000 9.007435 6.692051 6.974952 7.582720 7.194415 5.461174 5.777300 3.582955 1.341296 8.259498 5.081906 8.795275 3.509877 2.708640 1.337935 7.239472 7.146811 8.189002 9.034313 6.422412 4.763538 2.254798 2.354129 0.000000 4.310772 5.632949 5.222489 7.047557 1.451588 2.673125 6.754721 5.623105 7.941415 5.902072 5.618880 5.650980 6.316139 5.507043 6.806953 4.914045 3.677649 4.364103 7.348384 2.366437 6.135011 6.074723 5.728476 6.972129 0.000000 9.096519 6.517643 6.506887 7.521163 6.890940 5.066553 6.241313 2.344288 2.333596 8.374461 5.026755 8.953561 4.068572 2.389393 2.404703 7.212284 7.071159 8.251640 9.228463 6.159509 5.091588 2.673001 1.388573 1.393880 6.499131 0.000000 8.143713 4.588830 3.828586 5.703375 5.521908 3.521986 6.053856 1.450388 5.955785 6.979953 3.870039 7.734167 4.840226 2.685074 4.927784 5.647843 5.643091 7.045660 7.855687 4.695610 4.896080 4.014673 2.396945 4.749508 5.259462 3.670944 0.000000 10.222380 8.541148 9.066954 9.277477 8.887776 7.433122 6.908702 5.965189 1.446669 9.684540 6.905511 10.092823 4.813139 4.928666 2.702778 8.875799 8.770656 9.578649 10.352111 8.208862 6.189413 4.033337 4.755658 2.401738 8.716628 3.666864 7.149659 0.000000 6.437053 2.327181 2.573597 3.411311 4.708283 2.528824 3.173063 3.392384 5.795324 4.557318 1.035232 5.448813 2.475967 1.825188 3.817739 3.359862 3.752425 5.055400 5.302432 3.450182 2.064084 2.495075 2.978025 4.462262 5.161784 4.195179 2.889004 6.507804 0.000000 5.667105 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5.922844 5.334418 2.010183 2.046914 4.313587 3.736905 6.948692 4.581645 5.813035 4.507216 3.477362 6.623012 5.199715 6.574071 0.000000 4.729322 5.815023 5.542956 7.242852 2.091661 2.673904 6.539301 5.139901 6.985534 6.215861 5.483769 6.015020 5.795023 4.963084 6.002888 5.190766 4.013566 4.752030 7.640219 2.660844 5.842127 5.425173 5.092578 6.097411 1.090301 5.694840 5.051842 7.742470 4.949899 8.086595 7.869453 8.185594 6.368223 0.000000 5.104139 5.538263 4.861147 6.966509 2.092081 2.676165 7.050907 5.162501 8.094033 6.215187 5.592186 6.143589 6.546883 5.409713 7.004975 5.111206 4.044211 4.928249 7.609695 2.673774 6.324901 6.192807 5.511853 7.065836 1.090224 6.396301 4.641970 9.009374 5.028022 7.823579 7.980153 8.232523 7.292960 1.789522 0.000000 4.327063 6.564715 6.156589 7.944481 2.027184 3.724073 7.645034 6.622012 8.773722 6.528191 6.644363 6.084318 7.292672 6.565232 7.743187 5.679225 4.357642 4.768330 7.991462 3.231833 7.107797 7.080048 6.745816 7.883386 1.087007 7.436889 6.283495 9.506777 6.231461 8.353939 8.443176 8.409720 7.864686 1.791328 1.791263 0.000000 9.900284 7.442537 7.294904 8.475667 7.534518 5.813219 7.314675 2.617150 2.595012 9.352145 6.012372 9.902788 5.148172 3.371597 3.382218 8.153359 7.940856 9.135397 10.243292 6.918195 6.155475 3.752685 2.166642 2.170525 6.962577 1.079697 4.062638 4.038960 5.125889 10.613651 9.830737 11.110715 5.640711 6.141184 6.785405 7.841111 0.000000 8.809826 5.386670 4.411861 6.473617 6.037425 4.256927 7.091380 2.022590 6.698165 7.782036 4.863593 8.510543 5.927613 3.742856 5.905740 6.445125 6.383733 7.778795 8.669723 5.363068 5.954143 5.068659 3.250089 5.579322 5.616139 4.366664 1.087721 7.973933 3.918499 8.609845 8.596452 9.666446 6.897930 5.502583 4.835363 6.562312 4.527532 0.000000 7.094980 4.011844 3.234508 5.288170 4.439451 2.492058 5.607217 2.096278 6.194647 6.169798 3.461310 6.820455 4.600056 2.689898 4.959322 4.818494 4.661958 6.053770 7.169346 3.640155 4.513040 3.944839 2.718085 4.948575 4.238425 4.019867 1.089620 7.299590 2.515378 7.241245 7.128069 8.117209 5.575052 4.112656 3.653587 5.278325 4.527241 1.787775 0.000000 8.407065 4.129591 3.457571 5.042923 6.030876 3.897636 5.630097 2.098079 6.192204 6.737725 3.415417 7.648234 4.582322 2.667357 4.946689 5.465106 5.730670 7.133951 7.435790 5.030838 4.508454 3.926875 2.711066 4.942780 5.994665 4.019113 1.090724 7.294631 2.560551 7.393672 7.210010 8.474529 5.569501 5.834238 5.424485 7.047933 4.533009 1.786329 1.790854 0.000000 11.136896 9.607868 10.090991 10.356988 9.769002 8.382583 7.989880 6.695656 2.020074 10.747996 7.971705 11.120541 5.900576 5.898871 3.759444 9.934104 9.780012 10.572486 11.430013 9.161554 7.276760 5.083790 5.573623 3.253700 9.500517 4.352709 7.965360 1.087917 7.536788 12.112603 10.772469 12.055063 5.581674 8.488529 9.792293 10.241693 4.489650 8.718190 8.163178 8.160832 0.000000 10.484592 8.377976 9.002150 8.958922 9.277313 7.686427 6.575031 6.215466 2.096074 9.573291 6.723929 10.084028 4.573035 4.966840 2.700263 8.827881 8.892070 9.702015 10.096869 8.471659 5.928792 3.965159 4.965696 2.722853 9.242180 4.026105 7.309181 1.090535 6.434483 10.752138 9.351862 10.746823 4.179505 8.327021 9.508642 10.089540 4.518210 8.180083 7.514411 7.291048 1.786891 0.000000 9.448669 8.304543 8.906806 9.081511 8.320624 7.067215 6.531205 6.213996 2.095958 9.162608 6.730479 9.451798 4.567128 4.967541 2.700345 8.425153 8.227888 8.920145 9.880972 7.714813 5.910513 3.964291 4.964684 2.722539 8.206291 4.024718 7.306069 1.090556 6.402867 10.628037 9.266201 10.445138 4.158034 7.220009 8.617562 8.938036 4.516376 8.180205 7.293096 7.502684 1.786898 1.789260 0.000000 C13H15ClN6O7S 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 0 0 419.6930999999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;1;10;11;12;13;14;15;3;4;5;6;7;8;9;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0728,2.3642,-1.7501;1.4505,-1.6185,1.2324;1.3671,-.9452,2.5233;1.9127,-2.9988,1.1762;1.9317,2.9526,.3624;.4182,1.3823,.9232;.4787,-2.3405,-1.4757;-3.3247,.8197,2.4716;-5.7379,.5523,-1.5242;3.4929,-1.1823,-.5999;-.0891,-1.5179,.5902;4.132,-.2271,-1.2995;-1.5699,-1.3964,-1.2197;-2.4333,-.2981,.6568;-3.65,-.4384,-1.3863;2.4821,-.6561,.1301;2.4589,.7267,-.0939;3.525,.9115,-.999;3.9413,-2.5723,-.7507;1.4947,1.6963,.4511;-.3362,-1.7854,-.7486;-2.5967,-.6756,-.6076;-3.4334,.4061,1.2027;-4.6362,.2631,-.8159;1.0249,3.9841,.8323;-4.5874,.7237,.4988;-2.1152,.4937,3.2027;-5.8288,.0954,-2.8938;-.7425,-.8607,1.0516;4.3072,-2.9515,.2005;3.1166,-3.1849,-1.1066;4.744,-2.5571,-1.4825;-1.7261,-1.6341,-2.1929;.0975,3.9527,.2599;.8193,3.8438,1.8938;1.5498,4.9207,.6629;-5.3942,1.2895,.94;-2.2674,.9169,4.1931;-1.2477,.948,2.7249;-1.9897,-.5877,3.2711;-6.7966,.4504,-3.2416;-5.7882,-.9934,-2.9391;-5.0297,.5281,-3.4968; 0.2305675 0.0997911 0.0934592 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= 722 RedAO= T EigKep= 1.23D-06 NBF= 722 NBsUse= 720 1.00D-06 EigRej= 8.52D-07 NBFU= 720 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= 730 730 730 730 730 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2218.34257851532 -2218.34257852 1 2.211611119126e+03 -1.170356800665e+04 4.032542525891e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323481848 LenY= 11322918598 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. PT513S 2022-03-30T07:05:29.000 -101.57849 -89.11566 -19.18613 -19.17775 -19.17640 -19.15579 -19.15570 -19.13182 -19.12831 -14.44295 -14.37897 -14.37847 -14.37433 -14.33228 -14.32752 -10.34819 -10.33227 -10.31109 -10.29610 -10.29426 -10.28505 -10.27753 -10.22948 -10.22260 -10.21908 -10.21852 -10.21379 -10.18374 -9.49307 -8.17546 -7.25809 -7.24779 -7.24719 -6.13841 -6.13773 -6.13706 -1.16675 -1.12999 -1.10358 -1.10273 -1.09622 -1.09495 -1.05197 -1.04188 -1.02640 -0.96530 -0.93993 -0.91884 -0.90892 -0.85517 -0.84394 -0.80947 -0.76669 -0.74668 -0.73619 -0.71558 -0.70667 -0.69642 -0.66798 -0.65317 -0.63441 -0.60250 -0.59519 -0.58945 -0.57573 -0.56524 -0.55402 -0.53918 -0.53180 -0.52218 -0.51402 -0.50720 -0.50371 -0.49926 -0.49644 -0.49307 -0.48525 -0.48222 -0.47803 -0.47604 -0.46815 -0.46597 -0.44114 -0.43750 -0.43465 -0.43066 -0.42154 -0.41591 -0.41128 -0.39420 -0.38092 -0.37841 -0.37577 -0.37520 -0.37019 -0.36761 -0.36516 -0.36439 -0.35486 -0.34775 -0.34014 -0.33482 -0.32977 -0.32391 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0.32048 0.32352 0.33096 0.33377 0.33600 0.33650 0.34028 0.34389 0.34997 0.35077 0.35453 0.35856 0.36062 0.36356 0.36676 0.36763 0.37171 0.37257 0.37596 0.38354 0.38545 0.39185 0.39456 0.40142 0.40224 0.40535 0.40861 0.41360 0.41864 0.42105 0.42457 0.43065 0.43684 0.43853 0.44156 0.44681 0.45198 0.45544 0.45974 0.46155 0.46400 0.46697 0.47050 0.47235 0.48375 0.48760 0.50051 0.50599 0.51506 0.52111 0.52493 0.53100 0.53737 0.53849 0.55006 0.55541 0.56287 0.56687 0.57498 0.57616 0.58046 0.58655 0.58748 0.59820 0.60203 0.60626 0.61334 0.62177 0.62461 0.63437 0.63924 0.64686 0.65475 0.65649 0.66189 0.66813 0.67338 0.68075 0.68534 0.68935 0.69463 0.69610 0.70273 0.71622 0.72281 0.72653 0.73299 0.73588 0.73942 0.74661 0.75329 0.75622 0.76130 0.76916 0.77598 0.78288 0.78903 0.79575 0.79965 0.81323 0.81838 0.82840 0.83402 0.84004 0.85194 0.85490 0.86120 0.87117 0.87947 0.88168 0.88820 0.89249 0.90028 0.90583 0.90771 0.91528 0.92412 0.92858 0.93375 0.93390 0.94428 0.95050 0.95696 0.96566 0.97214 0.97351 0.98307 0.98798 0.98997 0.99329 1.00466 1.01080 1.01454 1.01818 1.02729 1.03458 1.03789 1.04143 1.04539 1.05351 1.05965 1.06451 1.07011 1.07369 1.08372 1.08522 1.09373 1.11384 1.12599 1.13248 1.13889 1.14895 1.15368 1.15874 1.16328 1.17119 1.17480 1.18461 1.18906 1.19102 1.19434 1.20223 1.21531 1.22419 1.22584 1.23734 1.24214 1.24906 1.25723 1.26047 1.26493 1.27152 1.28206 1.28353 1.28867 1.29116 1.31253 1.32172 1.32644 1.32807 1.34042 1.34598 1.35300 1.36129 1.36948 1.37180 1.38091 1.38903 1.40873 1.41544 1.43369 1.43678 1.44644 1.45086 1.45650 1.46009 1.47519 1.49127 1.49847 1.50651 1.52485 1.54025 1.54386 1.54803 1.55808 1.55896 1.56696 1.56936 1.58552 1.59235 1.59840 1.60717 1.60935 1.61759 1.62340 1.63700 1.63934 1.64970 1.65491 1.66240 1.66680 1.67782 1.68644 1.69403 1.69880 1.70464 1.70935 1.71453 1.72098 1.72577 1.74390 1.74606 1.75771 1.76583 1.76881 1.78152 1.79686 1.80864 1.81797 1.82740 1.83216 1.83541 1.84527 1.85627 1.86159 1.88815 1.90141 1.91162 1.92756 1.92883 1.93307 1.93891 1.94651 1.95328 1.97978 1.99069 1.99245 2.00294 2.01722 2.02453 2.03374 2.05149 2.06273 2.07302 2.08434 2.09071 2.10817 2.11031 2.11941 2.12530 2.13262 2.14312 2.14590 2.15370 2.16519 2.18374 2.19223 2.19803 2.20099 2.21862 2.23131 2.23971 2.24268 2.24605 2.29936 2.32382 2.33464 2.33691 2.35840 2.36812 2.39645 2.41756 2.43305 2.43654 2.44998 2.45450 2.46974 2.47210 2.47777 2.49621 2.50153 2.51392 2.52162 2.52974 2.53520 2.53965 2.54668 2.55010 2.55319 2.55742 2.56438 2.57495 2.58554 2.61827 2.62015 2.64354 2.65169 2.65753 2.66382 2.66974 2.67245 2.68408 2.69731 2.70750 2.73864 2.74521 2.75377 2.75964 2.76054 2.77602 2.77624 2.77886 2.79591 2.80605 2.81239 2.82157 2.82928 2.83874 2.84188 2.84766 2.85003 2.85642 2.87030 2.87937 2.88548 2.89061 2.89845 2.90724 2.92193 2.93102 2.93518 2.95328 2.97083 2.97894 2.98316 2.99516 3.00501 3.03062 3.03732 3.04232 3.04524 3.05289 3.06956 3.07413 3.10356 3.11199 3.11673 3.12980 3.13855 3.15304 3.16096 3.19799 3.20668 3.21751 3.22264 3.23549 3.25889 3.30000 3.33473 3.33853 3.34511 3.36248 3.37281 3.37472 3.39101 3.41720 3.42861 3.47177 3.47550 3.51717 3.54265 3.56957 3.59022 3.59306 3.60526 3.69228 3.70156 3.71171 3.72684 3.73579 3.78355 3.78679 3.79216 3.79705 3.81846 3.84955 3.85684 3.86041 3.89312 3.90674 3.93350 3.94756 3.96433 3.97754 3.98871 4.00047 4.01880 4.06738 4.07326 4.08532 4.13397 4.17442 4.18772 4.28287 4.29447 4.37560 4.43055 4.55822 4.60329 4.68227 4.74744 4.95165 4.95755 4.99549 5.01046 5.02107 5.04308 5.06822 5.08440 5.10162 5.10763 5.12030 5.16477 5.21606 5.26632 5.29032 5.30917 5.33248 5.35715 5.36087 5.39168 5.40810 5.66379 5.76259 5.82743 5.83959 5.92552 8.20880 9.79877 17.36999 17.43618 17.56739 23.63067 23.72047 23.83607 23.86733 23.87852 23.89592 23.91999 23.92141 23.92898 23.93886 23.94448 24.03017 24.10255 25.83726 26.14090 26.69483 35.47724 35.53052 35.53878 35.60097 35.68993 35.72990 49.87109 49.89909 49.91928 49.94491 49.97344 50.01329 50.02985 189.32327 215.79642 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 42 43 Cl S O O O O O O O N N N N N N 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 0.487144 0.673322 -0.267873 -0.184140 -0.104615 -0.334731 -0.342107 -0.241189 -0.232195 0.264161 -0.477865 0.042807 -0.430402 -0.229136 -0.197307 -0.657703 0.140581 -0.676482 -0.269964 -0.055934 0.293441 -0.084888 0.507000 0.429306 -0.238929 -0.696322 -0.252828 -0.256583 0.486783 0.208347 0.206894 0.204698 0.412616 0.194538 0.189044 0.186774 0.177361 0.186659 0.199782 0.188235 0.187982 0.182032 0.181687 -0.00000 -4.9498 3.9310 -2.2316 6.7032 -165.6622 -170.5971 -173.7517 0.9679 12.5395 8.4100 4.3415 -0.5934 -3.7480 0.9679 12.5395 8.4100 -81.8408 113.9506 -14.9951 16.0222 -62.1935 -58.4026 -87.2447 21.8000 2.0400 16.2099 -10030.0454 -3000.8392 -2322.1614 -189.8236 580.3759 85.3958 101.3173 146.3003 40.6381 -2155.3297 -1919.2719 -952.4912 67.8377 -30.2770 37.8948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2022-03-30T00:00:00.000 0 Wavefunction halosulfuron_methyl CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2218.3425785 RMSD=2.767e-09 Dipole=-1.9153425,1.6193822,-0.8149694 Quadrupole=3.0199735,-1.1263673,-1.8936062,0.0837831,9.495662,6.2092845 PG=C01 [X(C13H15Cl1N6O7S1)] 0 4.0884708575 2.3823922881 -1.5665566463 0 1.3762339113 -1.7172342517 1.1665676666 0 1.286575679 -1.1133564139 2.4910149073 0 1.820192392 -3.0990412083 1.0410870748 0 1.930447966 2.8867671236 0.5504100819 0 0.3889870193 1.3103388442 1.0084074856 0 0.4273122836 -2.2782690811 -1.5873980319 0 -3.3796005553 0.7187625622 2.4819751152 0 -5.7481089147 0.7016810905 -1.5493761343 0 3.4463495397 -1.2122657321 -0.6163120016 0 -0.1539417988 -1.5601693218 0.5134398091 0 4.106836295 -0.2300086096 -1.2560316971 0 -1.6111572047 -1.3200573939 -1.303802462 0 -2.4819047396 -0.3122988564 0.6195771019 0 -3.6757520057 -0.3247440516 -1.4416966463 0 2.4340970941 -0.7116888729 0.129555431 0 2.4325464028 0.6813211675 -0.0195917806 0 3.5118835592 0.8993669532 -0.9013428743 0 3.8774594356 -2.5984083364 -0.8370366012 0 1.4752201444 1.6338697955 0.5661967186 0 -0.3885895702 -1.7514958632 -0.8404880664 0 -2.6352710514 -0.6186811102 -0.6651865993 0 -3.4787002752 0.3757241064 1.191402072 0 -4.6590788112 0.3589993868 -0.8453474001 0 1.032257183 3.9042887137 1.0652007401 0 -4.6197170616 0.7473597944 0.4927593008 0 -2.1835748574 0.3365158163 3.2079479178 0 -5.8288203308 0.3206390721 -2.9426258119 0 -0.803772726 -0.919512348 1.002300017 0 4.2266047441 -3.0334750531 0.0963856916 0 3.0487628847 -3.1790401371 -1.2347658488 0 4.6889455584 -2.555281673 -1.5578670575 0 -1.7588815047 -1.5027506474 -2.290061369 0 0.1114508466 3.9170803764 0.4814991125 0 0.8120165313 3.7099455416 2.1151121328 0 1.5720091021 4.8410687509 0.9525305621 0 -5.4239761592 1.2999937862 0.9548302441 0 -2.3417940901 0.7079184665 4.2179794099 0 -1.3042737324 0.8035052725 2.7652052582 0 -2.0737166266 -0.7486041764 3.2191565855 0 -6.7873961784 0.7076814125 -3.2815846633 0 -5.8026111893 -0.7646511634 -3.0461817775 0 -5.0166790833 0.7737069065 -3.5122475238 Gaussian 16 30-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C13H15ClN6O7S)] 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 0 0 419.6930999999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;1;10;11;12;13;14;15;3;4;5;6;7;8;9;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0885,2.3824,-1.5666;1.3762,-1.7172,1.1666;1.2866,-1.1134,2.491;1.8202,-3.099,1.0411;1.9304,2.8868,.5504;.389,1.3103,1.0084;.4273,-2.2783,-1.5874;-3.3796,.7188,2.482;-5.7481,.7017,-1.5494;3.4463,-1.2123,-.6163;-.1539,-1.5602,.5134;4.1068,-.23,-1.256;-1.6112,-1.3201,-1.3038;-2.4819,-.3123,.6196;-3.6758,-.3247,-1.4417;2.4341,-.7117,.1296;2.4325,.6813,-.0196;3.5119,.8994,-.9013;3.8775,-2.5984,-.837;1.4752,1.6339,.5662;-.3886,-1.7515,-.8405;-2.6353,-.6187,-.6652;-3.4787,.3757,1.1914;-4.6591,.359,-.8453;1.0323,3.9043,1.0652;-4.6197,.7474,.4928;-2.1836,.3365,3.2079;-5.8288,.3206,-2.9426;-.8038,-.9195,1.0023;4.2266,-3.0335,.0964;3.0488,-3.179,-1.2348;4.6889,-2.5553,-1.5579;-1.7589,-1.5028,-2.2901;.1115,3.9171,.4815;.812,3.7099,2.1151;1.572,4.8411,.9525;-5.424,1.3,.9548;-2.3418,.7079,4.218;-1.3043,.8035,2.7652;-2.0737,-.7486,3.2192;-6.7874,.7077,-3.2816;-5.8026,-.7647,-3.0462;-5.0167,.7737,-3.5122; 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 halosulfuron_methyl CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 32 16 16 16 16 16 16 16 14 14 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 2 2 2 2 2 2 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 750 A 722 A 722 1159 750 112 112 3241.1113068058 43 43 43 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 -0.0544453688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.624334 0.000000 6.044399 1.458378 0.000000 6.480047 1.456789 2.515945 0.000000 3.064801 4.677994 4.492383 6.006898 0.000000 4.633133 3.188396 2.979612 4.635952 2.251886 0.000000 5.926743 2.966402 4.327679 3.085890 5.788544 4.429197 0.000000 8.656233 5.502939 5.012977 6.609813 6.052091 4.089452 6.327289 0.000000 9.979148 7.998985 8.312996 8.856363 8.254934 6.676576 6.856922 4.675673 0.000000 3.773175 2.778315 3.785484 2.991869 4.523413 4.283773 3.345737 7.740920 9.437789 0.000000 6.153718 1.671132 2.487074 2.558074 4.911343 2.963036 2.295004 4.412883 6.376981 3.789390 0.000000 2.630856 3.941702 4.772267 4.328608 4.208823 4.617657 4.224224 8.421377 9.903234 1.345479 4.801519 0.000000 6.801686 3.896791 4.779144 4.520780 5.803313 4.033098 2.270232 4.649332 4.611085 5.105158 2.341687 5.821163 0.000000 7.430369 4.142255 4.283155 5.143116 5.450474 3.320566 4.147207 2.310297 4.049766 6.122219 2.643456 6.850999 2.339480 0.000000 8.223584 5.853600 6.380660 6.638249 6.761048 5.019822 4.546716 4.070849 2.315126 7.224492 4.213310 7.785379 2.296130 2.382074 0.000000 3.897061 1.790416 2.656056 2.628159 3.657823 3.007233 3.070715 6.432663 8.471418 1.353348 2.750497 2.224842 4.334594 4.956481 6.320508 0.000000 2.833519 2.876776 3.292000 3.973809 2.332594 2.372463 3.903608 6.327740 8.322486 2.229247 3.463860 2.272125 4.691082 5.054468 6.351839 1.400973 0.000000 1.724624 3.960285 4.528923 4.756272 2.925455 3.683548 4.481364 7.679324 9.284745 2.131790 4.635645 1.324863 5.597621 6.301336 7.311124 2.195422 1.410673 0.000000 5.038363 3.323707 4.471463 2.830253 5.983562 5.554584 3.545285 8.642013 10.200470 1.468321 4.376519 2.416089 5.654818 6.912997 7.911142 2.564626 3.675951 3.517416 0.000000 3.455141 3.405898 3.359727 4.769169 1.333129 1.216604 4.587037 5.298765 7.584267 3.658438 3.585922 3.704047 4.663508 4.410131 5.865178 2.571332 1.472063 2.615562 5.064780 0.000000 6.136797 2.672835 3.783162 3.199206 5.368987 3.660310 1.225178 5.107552 5.936754 3.879147 1.387367 4.764080 1.376761 2.930025 3.633526 3.160655 3.814614 4.716404 4.349304 4.112572 0.000000 7.418060 4.544702 5.058379 5.377240 5.883165 3.958304 3.603349 3.499630 3.494983 6.110715 2.903886 6.779098 1.395911 1.329665 1.331153 5.132130 5.271582 6.336225 6.809149 4.846280 2.522217 0.000000 8.300309 5.286916 5.158896 6.338364 5.997924 3.983214 5.479265 1.339057 3.573280 7.331157 3.906576 7.993573 3.548160 1.339388 2.731793 6.105011 6.041749 7.315876 8.189818 5.149285 4.266430 2.268730 0.000000 9.007435 6.692051 6.974952 7.582720 7.194415 5.461174 5.777300 3.582955 1.341296 8.259498 5.081906 8.795275 3.509877 2.708640 1.337935 7.239472 7.146811 8.189002 9.034313 6.422412 4.763538 2.254798 2.354129 0.000000 4.310772 5.632949 5.222489 7.047557 1.451588 2.673125 6.754721 5.623105 7.941415 5.902072 5.618880 5.650980 6.316139 5.507043 6.806953 4.914045 3.677649 4.364103 7.348384 2.366437 6.135011 6.074723 5.728476 6.972129 0.000000 9.096519 6.517643 6.506887 7.521163 6.890940 5.066553 6.241313 2.344288 2.333596 8.374461 5.026755 8.953561 4.068572 2.389393 2.404703 7.212284 7.071159 8.251640 9.228463 6.159509 5.091588 2.673001 1.388573 1.393880 6.499131 0.000000 8.143713 4.588830 3.828586 5.703375 5.521908 3.521986 6.053856 1.450388 5.955785 6.979953 3.870039 7.734167 4.840226 2.685074 4.927784 5.647843 5.643091 7.045660 7.855687 4.695610 4.896080 4.014673 2.396945 4.749508 5.259462 3.670944 0.000000 10.222380 8.541148 9.066954 9.277477 8.887776 7.433122 6.908702 5.965189 1.446669 9.684540 6.905511 10.092823 4.813139 4.928666 2.702778 8.875799 8.770656 9.578649 10.352111 8.208862 6.189413 4.033337 4.755658 2.401738 8.716628 3.666864 7.149659 0.000000 6.437053 2.327181 2.573597 3.411311 4.708283 2.528824 3.173063 3.392384 5.795324 4.557318 1.035232 5.448813 2.475967 1.825188 3.817739 3.359862 3.752425 5.055400 5.302432 3.450182 2.064084 2.495075 2.978025 4.462262 5.161784 4.195179 2.889004 6.507804 0.000000 5.667105 3.316986 4.250279 2.586036 6.366140 5.867522 4.223753 8.810487 10.777515 2.105597 4.640447 3.114932 6.243059 7.258280 8.494125 2.933407 4.126961 4.119895 1.087411 5.438285 4.880699 7.314134 8.496671 9.557778 7.699028 9.628563 7.882199 11.027114 5.531204 0.000000 5.667505 3.271182 4.610184 2.587526 6.421176 5.679855 2.794234 8.386351 9.619976 2.099705 3.991777 3.133171 5.017513 6.499621 7.308141 2.885656 4.093746 4.118137 1.087226 5.374347 3.742824 6.260040 7.818594 8.490006 7.715549 8.786725 7.711952 9.694123 4.995194 1.783386 0.000000 4.974060 4.370232 5.481671 3.908962 6.455233 6.326012 4.270729 9.599017 10.933434 2.057732 5.360422 2.415957 6.425078 7.822617 8.657769 3.366091 4.234764 3.708247 1.086262 5.691104 5.190575 7.628332 9.102731 9.817651 7.872605 10.087800 8.849125 10.991446 6.276954 1.782969 1.784284 0.000000 7.057572 4.671535 5.682000 5.143390 6.399007 4.838048 2.423759 5.507648 4.617583 5.475422 3.230905 6.090627 1.013857 3.225823 2.404540 4.905241 5.243402 5.956482 5.922844 5.334418 2.010183 2.046914 4.313587 3.736905 6.948692 4.581645 5.813035 4.507216 3.477362 6.623012 5.199715 6.574071 0.000000 4.729322 5.815023 5.542956 7.242852 2.091661 2.673904 6.539301 5.139901 6.985534 6.215861 5.483769 6.015020 5.795023 4.963084 6.002888 5.190766 4.013566 4.752030 7.640219 2.660844 5.842127 5.425173 5.092578 6.097411 1.090301 5.694840 5.051842 7.742470 4.949899 8.086595 7.869453 8.185594 6.368223 0.000000 5.104139 5.538263 4.861147 6.966509 2.092081 2.676165 7.050907 5.162501 8.094033 6.215187 5.592186 6.143589 6.546883 5.409713 7.004975 5.111206 4.044211 4.928249 7.609695 2.673774 6.324901 6.192807 5.511853 7.065836 1.090224 6.396301 4.641970 9.009374 5.028022 7.823579 7.980153 8.232523 7.292960 1.789522 0.000000 4.327063 6.564715 6.156589 7.944481 2.027184 3.724073 7.645034 6.622012 8.773722 6.528191 6.644363 6.084318 7.292672 6.565232 7.743187 5.679225 4.357642 4.768330 7.991462 3.231833 7.107797 7.080048 6.745816 7.883386 1.087007 7.436889 6.283495 9.506777 6.231461 8.353939 8.443176 8.409720 7.864686 1.791328 1.791263 0.000000 9.900284 7.442537 7.294904 8.475667 7.534518 5.813219 7.314675 2.617150 2.595012 9.352145 6.012372 9.902788 5.148172 3.371597 3.382218 8.153359 7.940856 9.135397 10.243292 6.918195 6.155475 3.752685 2.166642 2.170525 6.962577 1.079697 4.062638 4.038960 5.125889 10.613651 9.830737 11.110715 5.640711 6.141184 6.785405 7.841111 0.000000 8.809826 5.386670 4.411861 6.473617 6.037425 4.256927 7.091380 2.022590 6.698165 7.782036 4.863593 8.510543 5.927613 3.742856 5.905740 6.445125 6.383733 7.778795 8.669723 5.363068 5.954143 5.068659 3.250089 5.579322 5.616139 4.366664 1.087721 7.973933 3.918499 8.609845 8.596452 9.666446 6.897930 5.502583 4.835363 6.562312 4.527532 0.000000 7.094980 4.011844 3.234508 5.288170 4.439451 2.492058 5.607217 2.096278 6.194647 6.169798 3.461310 6.820455 4.600056 2.689898 4.959322 4.818494 4.661958 6.053770 7.169346 3.640155 4.513040 3.944839 2.718085 4.948575 4.238425 4.019867 1.089620 7.299590 2.515378 7.241245 7.128069 8.117209 5.575052 4.112656 3.653587 5.278325 4.527241 1.787775 0.000000 8.407065 4.129591 3.457571 5.042923 6.030876 3.897636 5.630097 2.098079 6.192204 6.737725 3.415417 7.648234 4.582322 2.667357 4.946689 5.465106 5.730670 7.133951 7.435790 5.030838 4.508454 3.926875 2.711066 4.942780 5.994665 4.019113 1.090724 7.294631 2.560551 7.393672 7.210010 8.474529 5.569501 5.834238 5.424485 7.047933 4.533009 1.786329 1.790854 0.000000 11.136896 9.607868 10.090991 10.356988 9.769002 8.382583 7.989880 6.695656 2.020074 10.747996 7.971705 11.120541 5.900576 5.898871 3.759444 9.934104 9.780012 10.572486 11.430013 9.161554 7.276760 5.083790 5.573623 3.253700 9.500517 4.352709 7.965360 1.087917 7.536788 12.112603 10.772469 12.055063 5.581674 8.488529 9.792293 10.241693 4.489650 8.718190 8.163178 8.160832 0.000000 10.484592 8.377976 9.002150 8.958922 9.277313 7.686427 6.575031 6.215466 2.096074 9.573291 6.723929 10.084028 4.573035 4.966840 2.700263 8.827881 8.892070 9.702015 10.096869 8.471659 5.928792 3.965159 4.965696 2.722853 9.242180 4.026105 7.309181 1.090535 6.434483 10.752138 9.351862 10.746823 4.179505 8.327021 9.508642 10.089540 4.518210 8.180083 7.514411 7.291048 1.786891 0.000000 9.448669 8.304543 8.906806 9.081511 8.320624 7.067215 6.531205 6.213996 2.095958 9.162608 6.730479 9.451798 4.567128 4.967541 2.700345 8.425153 8.227888 8.920145 9.880972 7.714813 5.910513 3.964291 4.964684 2.722539 8.206291 4.024718 7.306069 1.090556 6.402867 10.628037 9.266201 10.445138 4.158034 7.220009 8.617562 8.938036 4.516376 8.180205 7.293096 7.502684 1.786898 1.789260 0.000000 C13H15ClN6O7S 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 0 0 419.6930999999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;1;10;11;12;13;14;15;3;4;5;6;7;8;9;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0728,2.3642,-1.7501;1.4505,-1.6185,1.2324;1.3671,-.9452,2.5233;1.9127,-2.9988,1.1762;1.9317,2.9526,.3624;.4182,1.3823,.9232;.4787,-2.3405,-1.4757;-3.3247,.8197,2.4716;-5.7379,.5523,-1.5242;3.4929,-1.1823,-.5999;-.0891,-1.5179,.5902;4.132,-.2271,-1.2995;-1.5699,-1.3964,-1.2197;-2.4333,-.2981,.6568;-3.65,-.4384,-1.3863;2.4821,-.6561,.1301;2.4589,.7267,-.0939;3.525,.9115,-.999;3.9413,-2.5723,-.7507;1.4947,1.6963,.4511;-.3362,-1.7854,-.7486;-2.5967,-.6756,-.6076;-3.4334,.4061,1.2027;-4.6362,.2631,-.8159;1.0249,3.9841,.8323;-4.5874,.7237,.4988;-2.1152,.4937,3.2027;-5.8288,.0954,-2.8938;-.7425,-.8607,1.0516;4.3072,-2.9515,.2005;3.1166,-3.1849,-1.1066;4.744,-2.5571,-1.4825;-1.7261,-1.6341,-2.1929;.0975,3.9527,.2599;.8193,3.8438,1.8938;1.5498,4.9207,.6629;-5.3942,1.2895,.94;-2.2674,.9169,4.1931;-1.2477,.948,2.7249;-1.9897,-.5877,3.2711;-6.7966,.4504,-3.2416;-5.7882,-.9934,-2.9391;-5.0297,.5281,-3.4968; 0.2305675 0.0997911 0.0934592 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= 722 RedAO= T EigKep= 1.23D-06 NBF= 722 NBsUse= 720 1.00D-06 EigRej= 8.52D-07 NBFU= 720 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= 730 730 730 730 730 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2218.34257851532 -2218.34257852 1 2.211611119126e+03 -1.170356800665e+04 4.032542525891e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323481848 LenY= 11322918598 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 4.2556 291.34 0.0361 0.000 112 113 0.70532 -2218.18618878 2 Singlet-A 4.9207 251.97 0.1453 0.000 107 113 -0.18852 111 113 0.66347 3 Singlet-A 4.9745 249.24 0.2403 0.000 112 114 0.67427 4 Singlet-A 5.0415 245.93 0.0063 0.000 107 113 0.57478 107 115 -0.10874 108 113 0.13387 109 113 -0.21472 111 113 0.18974 5 Singlet-A 5.2402 236.60 0.0975 0.000 110 113 0.27921 110 114 0.25932 112 114 0.13268 112 115 -0.30509 112 116 0.46449 6 Singlet-A 5.3506 231.72 0.1662 0.000 107 113 -0.20013 108 113 0.22937 109 113 -0.25541 110 113 0.50398 112 115 0.10309 112 116 -0.16207 7 Singlet-A 5.3681 230.97 0.0083 0.000 108 113 0.45865 108 114 0.25350 109 113 0.41754 109 114 0.18371 8 Singlet-A 5.4582 227.15 0.0573 0.000 107 113 0.18699 108 113 -0.35031 109 113 0.38164 110 113 0.36537 112 115 0.14968 112 116 -0.10336 9 Singlet-A 5.5804 222.18 0.0022 0.000 112 115 0.58722 112 116 0.37286 10 Singlet-A 5.6274 220.32 0.0046 0.000 105 113 0.18888 108 113 -0.22756 108 114 0.45457 109 113 -0.17009 109 114 0.37084 PT22446.700S 2022-03-30T07:52:21.000 -101.57849 -89.11566 -19.18613 -19.17775 -19.17640 -19.15579 -19.15570 -19.13182 -19.12831 -14.44295 -14.37897 -14.37847 -14.37433 -14.33228 -14.32752 -10.34819 -10.33227 -10.31109 -10.29610 -10.29426 -10.28505 -10.27753 -10.22948 -10.22260 -10.21908 -10.21852 -10.21379 -10.18374 -9.49307 -8.17546 -7.25809 -7.24779 -7.24719 -6.13841 -6.13773 -6.13706 -1.16675 -1.12999 -1.10358 -1.10273 -1.09622 -1.09495 -1.05197 -1.04188 -1.02640 -0.96530 -0.93993 -0.91884 -0.90892 -0.85517 -0.84394 -0.80947 -0.76669 -0.74668 -0.73619 -0.71558 -0.70667 -0.69642 -0.66798 -0.65317 -0.63441 -0.60250 -0.59519 -0.58945 -0.57573 -0.56524 -0.55402 -0.53918 -0.53180 -0.52218 -0.51402 -0.50720 -0.50371 -0.49926 -0.49644 -0.49307 -0.48525 -0.48222 -0.47803 -0.47604 -0.46815 -0.46597 -0.44114 -0.43750 -0.43465 -0.43066 -0.42154 -0.41591 -0.41128 -0.39420 -0.38092 -0.37841 -0.37577 -0.37520 -0.37019 -0.36761 -0.36516 -0.36439 -0.35486 -0.34775 -0.34014 -0.33482 -0.32977 -0.32391 -0.31628 -0.30778 -0.30746 -0.29647 -0.29616 -0.29204 -0.27870 -0.25014 -0.07587 -0.04725 -0.03005 -0.02655 -0.00682 -0.00090 0.00438 0.01013 0.01563 0.01921 0.02481 0.02768 0.03112 0.03224 0.03667 0.03921 0.04113 0.04289 0.04587 0.04732 0.05246 0.05478 0.05845 0.06076 0.06708 0.06934 0.07088 0.07423 0.07611 0.07726 0.08206 0.08474 0.08956 0.09075 0.09363 0.09806 0.10130 0.10420 0.10727 0.11182 0.11502 0.11658 0.11942 0.12196 0.12547 0.13201 0.13237 0.13813 0.13895 0.13964 0.14544 0.14722 0.15094 0.15128 0.15530 0.15642 0.15996 0.16056 0.16291 0.16402 0.16458 0.16602 0.17378 0.17678 0.18088 0.18319 0.18674 0.18934 0.19143 0.19648 0.19670 0.20185 0.20463 0.20775 0.20911 0.21243 0.21507 0.21740 0.21988 0.22209 0.22499 0.22780 0.23157 0.23377 0.23539 0.23992 0.24130 0.24603 0.24726 0.24949 0.25200 0.25447 0.25737 0.25835 0.26408 0.26572 0.26789 0.26871 0.27538 0.27664 0.27894 0.28196 0.28482 0.28720 0.28878 0.29308 0.29806 0.30030 0.30495 0.30598 0.30733 0.30739 0.31228 0.31460 0.31837 0.32048 0.32352 0.33096 0.33377 0.33600 0.33650 0.34028 0.34389 0.34997 0.35077 0.35453 0.35856 0.36062 0.36356 0.36676 0.36763 0.37171 0.37257 0.37596 0.38354 0.38545 0.39185 0.39456 0.40142 0.40224 0.40535 0.40861 0.41360 0.41864 0.42105 0.42457 0.43065 0.43684 0.43853 0.44156 0.44681 0.45198 0.45544 0.45974 0.46155 0.46400 0.46697 0.47050 0.47235 0.48375 0.48760 0.50051 0.50599 0.51506 0.52111 0.52493 0.53100 0.53737 0.53849 0.55006 0.55541 0.56287 0.56687 0.57498 0.57616 0.58046 0.58655 0.58748 0.59820 0.60203 0.60626 0.61334 0.62177 0.62461 0.63437 0.63924 0.64686 0.65475 0.65649 0.66189 0.66813 0.67338 0.68075 0.68534 0.68935 0.69463 0.69610 0.70273 0.71622 0.72281 0.72653 0.73299 0.73588 0.73942 0.74661 0.75329 0.75622 0.76130 0.76916 0.77598 0.78288 0.78903 0.79575 0.79965 0.81323 0.81838 0.82840 0.83402 0.84004 0.85194 0.85490 0.86120 0.87117 0.87947 0.88168 0.88820 0.89249 0.90028 0.90583 0.90771 0.91528 0.92412 0.92858 0.93375 0.93390 0.94428 0.95050 0.95696 0.96566 0.97214 0.97351 0.98307 0.98798 0.98997 0.99329 1.00466 1.01080 1.01454 1.01818 1.02729 1.03458 1.03789 1.04143 1.04539 1.05351 1.05965 1.06451 1.07011 1.07369 1.08372 1.08522 1.09373 1.11384 1.12599 1.13248 1.13889 1.14895 1.15368 1.15874 1.16328 1.17119 1.17480 1.18461 1.18906 1.19102 1.19434 1.20223 1.21531 1.22419 1.22584 1.23734 1.24214 1.24906 1.25723 1.26047 1.26493 1.27152 1.28206 1.28353 1.28867 1.29116 1.31253 1.32172 1.32644 1.32807 1.34042 1.34598 1.35300 1.36129 1.36948 1.37180 1.38091 1.38903 1.40873 1.41544 1.43369 1.43678 1.44644 1.45086 1.45650 1.46009 1.47519 1.49127 1.49847 1.50651 1.52485 1.54025 1.54386 1.54803 1.55808 1.55896 1.56696 1.56936 1.58552 1.59235 1.59840 1.60717 1.60935 1.61759 1.62340 1.63700 1.63934 1.64970 1.65491 1.66240 1.66680 1.67782 1.68644 1.69403 1.69880 1.70464 1.70935 1.71453 1.72098 1.72577 1.74390 1.74606 1.75771 1.76583 1.76881 1.78152 1.79686 1.80864 1.81797 1.82740 1.83216 1.83541 1.84527 1.85627 1.86159 1.88815 1.90141 1.91162 1.92756 1.92883 1.93307 1.93891 1.94651 1.95328 1.97978 1.99069 1.99245 2.00294 2.01722 2.02453 2.03374 2.05149 2.06273 2.07302 2.08434 2.09071 2.10817 2.11031 2.11941 2.12530 2.13262 2.14312 2.14590 2.15370 2.16519 2.18374 2.19223 2.19803 2.20099 2.21862 2.23131 2.23971 2.24268 2.24605 2.29936 2.32382 2.33464 2.33691 2.35840 2.36812 2.39645 2.41756 2.43305 2.43654 2.44998 2.45450 2.46974 2.47210 2.47777 2.49621 2.50153 2.51392 2.52162 2.52974 2.53520 2.53965 2.54668 2.55010 2.55319 2.55742 2.56438 2.57495 2.58554 2.61827 2.62015 2.64354 2.65169 2.65753 2.66382 2.66974 2.67245 2.68408 2.69731 2.70750 2.73864 2.74521 2.75377 2.75964 2.76054 2.77602 2.77624 2.77886 2.79591 2.80605 2.81239 2.82157 2.82928 2.83874 2.84188 2.84766 2.85003 2.85642 2.87030 2.87937 2.88548 2.89061 2.89845 2.90724 2.92193 2.93102 2.93518 2.95328 2.97083 2.97894 2.98316 2.99516 3.00501 3.03062 3.03732 3.04232 3.04524 3.05289 3.06956 3.07413 3.10356 3.11199 3.11673 3.12980 3.13855 3.15304 3.16096 3.19799 3.20668 3.21751 3.22264 3.23549 3.25889 3.30000 3.33473 3.33853 3.34511 3.36248 3.37281 3.37472 3.39101 3.41720 3.42861 3.47177 3.47550 3.51717 3.54265 3.56957 3.59022 3.59306 3.60526 3.69228 3.70156 3.71171 3.72684 3.73579 3.78355 3.78679 3.79216 3.79705 3.81846 3.84955 3.85684 3.86041 3.89312 3.90674 3.93350 3.94756 3.96433 3.97754 3.98871 4.00047 4.01880 4.06738 4.07326 4.08532 4.13397 4.17442 4.18772 4.28287 4.29447 4.37560 4.43055 4.55822 4.60329 4.68227 4.74744 4.95165 4.95755 4.99549 5.01046 5.02107 5.04308 5.06822 5.08440 5.10162 5.10763 5.12030 5.16477 5.21606 5.26632 5.29032 5.30917 5.33248 5.35715 5.36087 5.39168 5.40810 5.66379 5.76259 5.82743 5.83959 5.92552 8.20880 9.79877 17.36999 17.43618 17.56739 23.63067 23.72047 23.83607 23.86733 23.87852 23.89592 23.91999 23.92141 23.92898 23.93886 23.94448 24.03017 24.10255 25.83726 26.14090 26.69483 35.47724 35.53052 35.53878 35.60097 35.68993 35.72990 49.87109 49.89909 49.91928 49.94491 49.97344 50.01329 50.02985 189.32327 215.79642 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 42 43 Cl S O O O O O O O N N N N N N 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 0.487144 0.673322 -0.267873 -0.184140 -0.104615 -0.334731 -0.342107 -0.241189 -0.232195 0.264161 -0.477865 0.042807 -0.430402 -0.229136 -0.197307 -0.657703 0.140581 -0.676482 -0.269964 -0.055934 0.293441 -0.084888 0.507000 0.429306 -0.238929 -0.696322 -0.252828 -0.256583 0.486783 0.208347 0.206894 0.204698 0.412616 0.194538 0.189044 0.186774 0.177361 0.186659 0.199782 0.188235 0.187982 0.182032 0.181687 -0.00000 -4.9498 3.9310 -2.2316 6.7032 -165.6622 -170.5971 -173.7517 0.9679 12.5395 8.4100 4.3415 -0.5934 -3.7480 0.9679 12.5395 8.4100 -81.8408 113.9506 -14.9951 16.0222 -62.1935 -58.4026 -87.2447 21.8000 2.0400 16.2099 -10030.0454 -3000.8392 -2322.1614 -189.8236 580.3759 85.3958 101.3173 146.3003 40.6381 -2155.3297 -1919.2719 -952.4912 67.8377 -30.2770 37.8948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2022-03-30T00:00:00.000 0 Electronic spectrum halosulfuron_methyl CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2218.3425785 RMSD=1.111e-09 PG=C01[X(C13H15Cl1N6O7S1)] 0 4.0884708575 2.3823922881 -1.5665566463 0 1.3762339113 -1.7172342517 1.1665676666 0 1.286575679 -1.1133564139 2.4910149073 0 1.820192392 -3.0990412083 1.0410870748 0 1.930447966 2.8867671236 0.5504100819 0 0.3889870193 1.3103388442 1.0084074856 0 0.4273122836 -2.2782690811 -1.5873980319 0 -3.3796005553 0.7187625622 2.4819751152 0 -5.7481089147 0.7016810905 -1.5493761343 0 3.4463495397 -1.2122657321 -0.6163120016 0 -0.1539417988 -1.5601693218 0.5134398091 0 4.106836295 -0.2300086096 -1.2560316971 0 -1.6111572047 -1.3200573939 -1.303802462 0 -2.4819047396 -0.3122988564 0.6195771019 0 -3.6757520057 -0.3247440516 -1.4416966463 0 2.4340970941 -0.7116888729 0.129555431 0 2.4325464028 0.6813211675 -0.0195917806 0 3.5118835592 0.8993669532 -0.9013428743 0 3.8774594356 -2.5984083364 -0.8370366012 0 1.4752201444 1.6338697955 0.5661967186 0 -0.3885895702 -1.7514958632 -0.8404880664 0 -2.6352710514 -0.6186811102 -0.6651865993 0 -3.4787002752 0.3757241064 1.191402072 0 -4.6590788112 0.3589993868 -0.8453474001 0 1.032257183 3.9042887137 1.0652007401 0 -4.6197170616 0.7473597944 0.4927593008 0 -2.1835748574 0.3365158163 3.2079479178 0 -5.8288203308 0.3206390721 -2.9426258119 0 -0.803772726 -0.919512348 1.002300017 0 4.2266047441 -3.0334750531 0.0963856916 0 3.0487628847 -3.1790401371 -1.2347658488 0 4.6889455584 -2.555281673 -1.5578670575 0 -1.7588815047 -1.5027506474 -2.290061369 0 0.1114508466 3.9170803764 0.4814991125 0 0.8120165313 3.7099455416 2.1151121328 0 1.5720091021 4.8410687509 0.9525305621 0 -5.4239761592 1.2999937862 0.9548302441 0 -2.3417940901 0.7079184665 4.2179794099 0 -1.3042737324 0.8035052725 2.7652052582 0 -2.0737166266 -0.7486041764 3.2191565855 0 -6.7873961784 0.7076814125 -3.2815846633 0 -5.8026111893 -0.7646511634 -3.0461817775 0 -5.0166790833 0.7737069065 -3.5122475238 Gaussian 16 30-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C13H15ClN6O7S)] 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 0 0 419.6930999999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;1;10;11;12;13;14;15;3;4;5;6;7;8;9;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0885,2.3824,-1.5666;1.3762,-1.7172,1.1666;1.2866,-1.1134,2.491;1.8202,-3.099,1.0411;1.9304,2.8868,.5504;.389,1.3103,1.0084;.4273,-2.2783,-1.5874;-3.3796,.7188,2.482;-5.7481,.7017,-1.5494;3.4463,-1.2123,-.6163;-.1539,-1.5602,.5134;4.1068,-.23,-1.256;-1.6112,-1.3201,-1.3038;-2.4819,-.3123,.6196;-3.6758,-.3247,-1.4417;2.4341,-.7117,.1296;2.4325,.6813,-.0196;3.5119,.8994,-.9013;3.8775,-2.5984,-.837;1.4752,1.6339,.5662;-.3886,-1.7515,-.8405;-2.6353,-.6187,-.6652;-3.4787,.3757,1.1914;-4.6591,.359,-.8453;1.0323,3.9043,1.0652;-4.6197,.7474,.4928;-2.1836,.3365,3.2079;-5.8288,.3206,-2.9426;-.8038,-.9195,1.0023;4.2266,-3.0335,.0964;3.0488,-3.179,-1.2348;4.6889,-2.5553,-1.5579;-1.7589,-1.5028,-2.2901;.1115,3.9171,.4815;.812,3.7099,2.1151;1.572,4.8411,.9525;-5.424,1.3,.9548;-2.3418,.7079,4.218;-1.3043,.8035,2.7652;-2.0737,-.7486,3.2192;-6.7874,.7077,-3.2816;-5.8026,-.7647,-3.0462;-5.0167,.7737,-3.5122; 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 halosulfuron_methyl CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 32 16 16 16 16 16 16 16 14 14 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 2 2 2 2 2 2 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1411 A 1243 A 1243 1820 1411 112 112 3241.1113068058 43 43 43 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 -0.0544453688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.624334 0.000000 6.044399 1.458378 0.000000 6.480047 1.456789 2.515945 0.000000 3.064801 4.677994 4.492383 6.006898 0.000000 4.633133 3.188396 2.979612 4.635952 2.251886 0.000000 5.926743 2.966402 4.327679 3.085890 5.788544 4.429197 0.000000 8.656233 5.502939 5.012977 6.609813 6.052091 4.089452 6.327289 0.000000 9.979148 7.998985 8.312996 8.856363 8.254934 6.676576 6.856922 4.675673 0.000000 3.773175 2.778315 3.785484 2.991869 4.523413 4.283773 3.345737 7.740920 9.437789 0.000000 6.153718 1.671132 2.487074 2.558074 4.911343 2.963036 2.295004 4.412883 6.376981 3.789390 0.000000 2.630856 3.941702 4.772267 4.328608 4.208823 4.617657 4.224224 8.421377 9.903234 1.345479 4.801519 0.000000 6.801686 3.896791 4.779144 4.520780 5.803313 4.033098 2.270232 4.649332 4.611085 5.105158 2.341687 5.821163 0.000000 7.430369 4.142255 4.283155 5.143116 5.450474 3.320566 4.147207 2.310297 4.049766 6.122219 2.643456 6.850999 2.339480 0.000000 8.223584 5.853600 6.380660 6.638249 6.761048 5.019822 4.546716 4.070849 2.315126 7.224492 4.213310 7.785379 2.296130 2.382074 0.000000 3.897061 1.790416 2.656056 2.628159 3.657823 3.007233 3.070715 6.432663 8.471418 1.353348 2.750497 2.224842 4.334594 4.956481 6.320508 0.000000 2.833519 2.876776 3.292000 3.973809 2.332594 2.372463 3.903608 6.327740 8.322486 2.229247 3.463860 2.272125 4.691082 5.054468 6.351839 1.400973 0.000000 1.724624 3.960285 4.528923 4.756272 2.925455 3.683548 4.481364 7.679324 9.284745 2.131790 4.635645 1.324863 5.597621 6.301336 7.311124 2.195422 1.410673 0.000000 5.038363 3.323707 4.471463 2.830253 5.983562 5.554584 3.545285 8.642013 10.200470 1.468321 4.376519 2.416089 5.654818 6.912997 7.911142 2.564626 3.675951 3.517416 0.000000 3.455141 3.405898 3.359727 4.769169 1.333129 1.216604 4.587037 5.298765 7.584267 3.658438 3.585922 3.704047 4.663508 4.410131 5.865178 2.571332 1.472063 2.615562 5.064780 0.000000 6.136797 2.672835 3.783162 3.199206 5.368987 3.660310 1.225178 5.107552 5.936754 3.879147 1.387367 4.764080 1.376761 2.930025 3.633526 3.160655 3.814614 4.716404 4.349304 4.112572 0.000000 7.418060 4.544702 5.058379 5.377240 5.883165 3.958304 3.603349 3.499630 3.494983 6.110715 2.903886 6.779098 1.395911 1.329665 1.331153 5.132130 5.271582 6.336225 6.809149 4.846280 2.522217 0.000000 8.300309 5.286916 5.158896 6.338364 5.997924 3.983214 5.479265 1.339057 3.573280 7.331157 3.906576 7.993573 3.548160 1.339388 2.731793 6.105011 6.041749 7.315876 8.189818 5.149285 4.266430 2.268730 0.000000 9.007435 6.692051 6.974952 7.582720 7.194415 5.461174 5.777300 3.582955 1.341296 8.259498 5.081906 8.795275 3.509877 2.708640 1.337935 7.239472 7.146811 8.189002 9.034313 6.422412 4.763538 2.254798 2.354129 0.000000 4.310772 5.632949 5.222489 7.047557 1.451588 2.673125 6.754721 5.623105 7.941415 5.902072 5.618880 5.650980 6.316139 5.507043 6.806953 4.914045 3.677649 4.364103 7.348384 2.366437 6.135011 6.074723 5.728476 6.972129 0.000000 9.096519 6.517643 6.506887 7.521163 6.890940 5.066553 6.241313 2.344288 2.333596 8.374461 5.026755 8.953561 4.068572 2.389393 2.404703 7.212284 7.071159 8.251640 9.228463 6.159509 5.091588 2.673001 1.388573 1.393880 6.499131 0.000000 8.143713 4.588830 3.828586 5.703375 5.521908 3.521986 6.053856 1.450388 5.955785 6.979953 3.870039 7.734167 4.840226 2.685074 4.927784 5.647843 5.643091 7.045660 7.855687 4.695610 4.896080 4.014673 2.396945 4.749508 5.259462 3.670944 0.000000 10.222380 8.541148 9.066954 9.277477 8.887776 7.433122 6.908702 5.965189 1.446669 9.684540 6.905511 10.092823 4.813139 4.928666 2.702778 8.875799 8.770656 9.578649 10.352111 8.208862 6.189413 4.033337 4.755658 2.401738 8.716628 3.666864 7.149659 0.000000 6.437053 2.327181 2.573597 3.411311 4.708283 2.528824 3.173063 3.392384 5.795324 4.557318 1.035232 5.448813 2.475967 1.825188 3.817739 3.359862 3.752425 5.055400 5.302432 3.450182 2.064084 2.495075 2.978025 4.462262 5.161784 4.195179 2.889004 6.507804 0.000000 5.667105 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8.827881 8.892070 9.702015 10.096869 8.471659 5.928792 3.965159 4.965696 2.722853 9.242180 4.026105 7.309181 1.090535 6.434483 10.752138 9.351862 10.746823 4.179505 8.327021 9.508642 10.089540 4.518210 8.180083 7.514411 7.291048 1.786891 0.000000 9.448669 8.304543 8.906806 9.081511 8.320624 7.067215 6.531205 6.213996 2.095958 9.162608 6.730479 9.451798 4.567128 4.967541 2.700345 8.425153 8.227888 8.920145 9.880972 7.714813 5.910513 3.964291 4.964684 2.722539 8.206291 4.024718 7.306069 1.090556 6.402867 10.628037 9.266201 10.445138 4.158034 7.220009 8.617562 8.938036 4.516376 8.180205 7.293096 7.502684 1.786898 1.789260 0.000000 C13H15ClN6O7S 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 0 0 419.6930999999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;1;10;11;12;13;14;15;3;4;5;6;7;8;9;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0728,2.3642,-1.7501;1.4505,-1.6185,1.2324;1.3671,-.9452,2.5233;1.9127,-2.9988,1.1762;1.9317,2.9526,.3624;.4182,1.3823,.9232;.4787,-2.3405,-1.4757;-3.3247,.8197,2.4716;-5.7379,.5523,-1.5242;3.4929,-1.1823,-.5999;-.0891,-1.5179,.5902;4.132,-.2271,-1.2995;-1.5699,-1.3964,-1.2197;-2.4333,-.2981,.6568;-3.65,-.4384,-1.3863;2.4821,-.6561,.1301;2.4589,.7267,-.0939;3.525,.9115,-.999;3.9413,-2.5723,-.7507;1.4947,1.6963,.4511;-.3362,-1.7854,-.7486;-2.5967,-.6756,-.6076;-3.4334,.4061,1.2027;-4.6362,.2631,-.8159;1.0249,3.9841,.8323;-4.5874,.7237,.4988;-2.1152,.4937,3.2027;-5.8288,.0954,-2.8938;-.7425,-.8607,1.0516;4.3072,-2.9515,.2005;3.1166,-3.1849,-1.1066;4.744,-2.5571,-1.4825;-1.7261,-1.6341,-2.1929;.0975,3.9527,.2599;.8193,3.8438,1.8938;1.5498,4.9207,.6629;-5.3942,1.2895,.94;-2.2674,.9169,4.1931;-1.2477,.948,2.7249;-1.9897,-.5877,3.2711;-6.7966,.4504,-3.2416;-5.7882,-.9934,-2.9391;-5.0297,.5281,-3.4968; 0.2305675 0.0997911 0.0934592 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= 1243 RedAO= T EigKep= 1.72D-06 NBF= 1243 NBsUse= 1240 1.00D-06 EigRej= 8.67D-07 NBFU= 1240 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= 1364 1364 1364 1364 1364 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2218.34719792480 -2218.49484213874 -0.147644213936 -2218.49125494278 0.003587195956 -2218.49778600092 -0.006531058135 -2218.49793656920 -0.000150568285 -2218.49795507335 -0.000018504154 -2218.49795810339 -0.000003030038 -2218.49795835087 -0.000000247474 -2218.49795837498 -0.000000024117 -2218.49795837690 -0.000000001920 -2218.49795837667 0.000000000236 -2218.49795837696 -0.000000000295 -2218.49795838 12 2.210994107856e+03 -1.170425436572e+04 4.033690516373e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320615132 LenY= 11318622800 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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1.23082 1.23481 1.23860 1.23950 1.24550 1.24989 1.25583 1.25753 1.26163 1.26414 1.26985 1.27157 1.28274 1.28545 1.28948 1.29181 1.29360 1.30153 1.30659 1.31097 1.31289 1.31755 1.32032 1.32898 1.33311 1.33694 1.34587 1.35193 1.35246 1.36069 1.36281 1.37030 1.37201 1.37917 1.37988 1.38513 1.38717 1.39027 1.39426 1.40151 1.40481 1.41051 1.42009 1.42751 1.43092 1.43632 1.43993 1.44287 1.44587 1.45028 1.45537 1.45901 1.46521 1.47162 1.47449 1.48420 1.49005 1.49098 1.49444 1.49983 1.50816 1.51386 1.52035 1.52710 1.53254 1.53562 1.54149 1.55080 1.55516 1.55701 1.56490 1.57258 1.57930 1.58791 1.59648 1.60793 1.61501 1.61782 1.62158 1.63093 1.63515 1.64326 1.64505 1.65732 1.66539 1.67311 1.68138 1.68431 1.69487 1.69966 1.70290 1.70936 1.71439 1.72497 1.73794 1.74604 1.75145 1.75801 1.77109 1.78264 1.78958 1.79193 1.80259 1.81313 1.82088 1.82417 1.82876 1.83702 1.85027 1.86393 1.86980 1.87502 1.88833 1.89538 1.90983 1.91892 1.92364 1.93094 1.93709 1.94282 1.94599 1.95192 1.96391 1.96969 1.97102 1.97489 1.97881 1.98135 1.99331 1.99684 2.00338 2.00584 2.00905 2.01176 2.02365 2.02481 2.03388 2.03694 2.04635 2.05627 2.06769 2.06862 2.07510 2.08571 2.09088 2.09225 2.10266 2.10572 2.10822 2.11325 2.12700 2.13374 2.13982 2.14090 2.14552 2.15696 2.16640 2.16670 2.17436 2.18335 2.18528 2.18849 2.19981 2.20443 2.21582 2.22027 2.22311 2.22666 2.23224 2.23726 2.25187 2.25421 2.26848 2.28404 2.28574 2.29111 2.30427 2.31900 2.32391 2.32881 2.33618 2.34531 2.35203 2.36057 2.37695 2.38605 2.39739 2.40679 2.42629 2.43954 2.44016 2.44620 2.45191 2.46860 2.47831 2.48411 2.50632 2.51623 2.52125 2.52849 2.53398 2.55286 2.56184 2.57280 2.58881 2.60727 2.61388 2.61872 2.62640 2.63662 2.65425 2.65673 2.66561 2.70060 2.71318 2.72069 2.73709 2.74159 2.74798 2.76410 2.76508 2.77187 2.77694 2.78476 2.79069 2.80345 2.81171 2.81697 2.82482 2.82709 2.84162 2.84736 2.86077 2.86378 2.87434 2.87838 2.88665 2.89456 2.90069 2.90285 2.91491 2.91836 2.91984 2.92664 2.92961 2.93327 2.93849 2.94517 2.95089 2.95399 2.96113 2.96620 2.97202 2.97851 2.98390 2.99266 2.99485 3.00507 3.00942 3.01080 3.01963 3.02402 3.03206 3.04125 3.04715 3.05036 3.05733 3.06406 3.07588 3.08253 3.08956 3.10083 3.10960 3.11526 3.11853 3.13087 3.14370 3.16055 3.17156 3.18321 3.19730 3.20666 3.21968 3.22784 3.23024 3.24332 3.24450 3.25274 3.25860 3.26940 3.27761 3.29508 3.30283 3.30405 3.30961 3.31306 3.32274 3.32842 3.34437 3.34527 3.35190 3.35621 3.36185 3.36791 3.37400 3.38562 3.38702 3.40157 3.41439 3.41950 3.43227 3.43883 3.44612 3.45173 3.45752 3.46079 3.47625 3.49432 3.50082 3.50456 3.51962 3.52082 3.52353 3.54070 3.54334 3.54966 3.55383 3.56075 3.56540 3.57235 3.57969 3.58220 3.59219 3.59794 3.60183 3.60869 3.61573 3.61680 3.62059 3.62929 3.63743 3.64207 3.64617 3.66013 3.66346 3.66866 3.67423 3.68089 3.68746 3.69144 3.70272 3.70725 3.71321 3.71915 3.72504 3.72964 3.73670 3.75213 3.75637 3.76429 3.76686 3.78661 3.79056 3.80074 3.80826 3.81154 3.82096 3.83224 3.83521 3.83942 3.85602 3.86910 3.87495 3.88140 3.89454 3.91222 3.92159 3.92823 3.92971 3.94029 3.94773 3.96004 3.96523 3.97052 3.98315 3.98513 3.99605 4.01102 4.01731 4.04236 4.05893 4.06934 4.09017 4.09447 4.10739 4.11068 4.12673 4.14205 4.15520 4.16393 4.17462 4.17885 4.18812 4.20153 4.20664 4.22012 4.22618 4.23127 4.23678 4.24014 4.25060 4.25905 4.26131 4.27750 4.28356 4.29319 4.29784 4.30327 4.31423 4.31668 4.32319 4.33428 4.34928 4.35421 4.35694 4.36453 4.37108 4.37756 4.38543 4.39625 4.41035 4.41319 4.42434 4.43251 4.44174 4.44332 4.45481 4.46097 4.47648 4.48474 4.48668 4.48936 4.49424 4.50334 4.51206 4.51660 4.52136 4.52991 4.53679 4.55160 4.55239 4.56048 4.57507 4.58156 4.58616 4.61573 4.61905 4.62438 4.63576 4.65555 4.65758 4.66311 4.68714 4.69924 4.71146 4.71713 4.73497 4.74123 4.76553 4.79504 4.79573 4.80982 4.84176 4.88789 4.89456 4.90545 4.94070 4.94678 4.95950 4.96265 5.00586 5.01775 5.03047 5.03631 5.04285 5.05521 5.06099 5.07464 5.08687 5.09112 5.09600 5.10794 5.11443 5.12459 5.12773 5.13505 5.15199 5.15759 5.16338 5.16707 5.17707 5.18123 5.18955 5.20771 5.21556 5.22254 5.22946 5.23431 5.23885 5.26176 5.26594 5.27654 5.27708 5.28673 5.29270 5.32258 5.33426 5.34830 5.36153 5.37205 5.37785 5.40821 5.42365 5.42819 5.44138 5.44456 5.45717 5.47465 5.48527 5.51331 5.52039 5.53974 5.54767 5.55665 5.58576 5.59615 5.61294 5.62739 5.63853 5.64817 5.66059 5.66272 5.66846 5.67271 5.68164 5.70828 5.72172 5.73635 5.75897 5.76398 5.78117 5.79796 5.80060 5.80803 5.82483 5.82827 5.83382 5.84183 5.84929 5.85724 5.87043 5.89061 5.91035 5.91226 5.93811 5.94083 5.95766 5.97945 5.98337 6.00300 6.02692 6.04914 6.11052 6.13359 6.17208 6.18776 6.26127 6.28271 6.29559 6.33754 6.35059 6.35539 6.38102 6.39569 6.48500 6.54955 6.56676 6.60362 6.63798 6.66872 6.69961 6.87081 6.87239 6.93617 7.00906 7.03700 7.08014 7.14322 7.14905 7.15916 7.17966 7.20507 7.24077 7.26745 7.27071 7.28109 7.28742 7.29100 7.31602 7.32112 7.33401 7.34024 7.35120 7.36478 7.38204 7.39354 7.39760 7.40601 7.41660 7.42093 7.45421 7.46251 7.47735 7.53534 7.55895 7.57895 7.61135 7.63234 7.65065 7.65815 7.68805 7.70762 7.73248 7.83247 7.88095 7.93003 7.93193 7.93866 7.94362 7.94454 7.94829 7.95136 7.97248 7.98228 8.01453 8.02620 8.03047 8.08552 8.10706 8.12120 8.14436 8.15326 8.17998 8.20277 8.28581 8.34897 8.35891 8.37615 8.47830 8.53274 8.54557 8.61191 8.61821 9.21806 10.10386 10.16457 10.31823 10.33341 10.39454 10.44670 10.45322 10.47561 10.47871 10.56112 10.56356 10.58153 10.66424 10.67501 10.71439 10.73210 10.75854 10.76087 10.78768 10.91818 10.95052 10.98699 11.04856 11.10016 11.17348 11.28537 11.40496 11.46248 11.51615 11.70753 12.19527 14.35019 14.35728 14.38148 14.40472 14.40694 14.41437 14.41616 14.42566 14.43239 14.44663 14.45882 14.46365 14.47123 14.47980 14.48288 14.49721 14.50655 14.51686 14.52418 14.53198 14.53750 14.66239 14.67467 14.69884 14.77564 14.79730 14.86387 14.95273 15.00521 15.02492 15.07379 15.09576 15.10342 15.10504 15.22823 17.86198 17.99397 18.27151 24.30084 24.30233 24.30367 24.38127 24.54328 24.61773 25.09281 25.10283 25.16743 25.22698 25.23293 25.39466 25.59951 26.10255 26.93127 28.45826 35.95074 36.11225 36.15513 36.22212 36.31884 36.40976 50.08306 50.18662 50.23363 50.25978 50.27129 50.47063 50.48799 190.27709 216.12004 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 42 43 Cl S O O O O O O O N N N N N N 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 -0.420754 1.160927 -0.662393 -0.567804 -0.530502 -0.667549 -0.807148 -0.745308 -0.692761 -0.237894 -0.683307 -0.809379 -1.005221 -1.020510 -1.100667 0.202767 0.637808 0.171452 -0.048978 0.670448 1.411914 1.448668 0.977693 0.912670 -0.073480 -0.331067 -0.213975 -0.108379 0.477080 0.185421 0.193926 0.168979 0.281553 0.183567 0.181664 0.161536 0.163277 0.163684 0.258601 0.194734 0.161893 0.178664 0.178152 -0.00000 -5.0208 3.8611 -2.0620 6.6610 -163.5924 -169.4526 -172.7201 0.6014 12.1623 8.2468 4.9960 -0.8642 -4.1317 0.6014 12.1623 8.2468 -87.4770 108.6099 -11.2454 16.6323 -59.4510 -55.3159 -85.7113 21.4970 2.8463 16.2873 -9940.4571 -2985.9574 -2314.5690 -201.9878 572.6861 80.2260 94.9679 138.8463 38.4393 -2144.3951 -1914.2983 -949.9911 66.8373 -27.7687 33.8372 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2022-03-30T00:00:00.000 0 Single Point halosulfuron_methyl CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2218.4979584 RMSD=4.173e-09 Dipole=-1.9444631,1.5887268,-0.7501231 Quadrupole=3.5056652,-1.3073906,-2.1982746,-0.1814392,9.2080843,6.0944418 PG=C01 [X(C13H15Cl1N6O7S1)] 0 4.0884708575 2.3823922881 -1.5665566463 0 1.3762339113 -1.7172342517 1.1665676666 0 1.286575679 -1.1133564139 2.4910149073 0 1.820192392 -3.0990412083 1.0410870748 0 1.930447966 2.8867671236 0.5504100819 0 0.3889870193 1.3103388442 1.0084074856 0 0.4273122836 -2.2782690811 -1.5873980319 0 -3.3796005553 0.7187625622 2.4819751152 0 -5.7481089147 0.7016810905 -1.5493761343 0 3.4463495397 -1.2122657321 -0.6163120016 0 -0.1539417988 -1.5601693218 0.5134398091 0 4.106836295 -0.2300086096 -1.2560316971 0 -1.6111572047 -1.3200573939 -1.303802462 0 -2.4819047396 -0.3122988564 0.6195771019 0 -3.6757520057 -0.3247440516 -1.4416966463 0 2.4340970941 -0.7116888729 0.129555431 0 2.4325464028 0.6813211675 -0.0195917806 0 3.5118835592 0.8993669532 -0.9013428743 0 3.8774594356 -2.5984083364 -0.8370366012 0 1.4752201444 1.6338697955 0.5661967186 0 -0.3885895702 -1.7514958632 -0.8404880664 0 -2.6352710514 -0.6186811102 -0.6651865993 0 -3.4787002752 0.3757241064 1.191402072 0 -4.6590788112 0.3589993868 -0.8453474001 0 1.032257183 3.9042887137 1.0652007401 0 -4.6197170616 0.7473597944 0.4927593008 0 -2.1835748574 0.3365158163 3.2079479178 0 -5.8288203308 0.3206390721 -2.9426258119 0 -0.803772726 -0.919512348 1.002300017 0 4.2266047441 -3.0334750531 0.0963856916 0 3.0487628847 -3.1790401371 -1.2347658488 0 4.6889455584 -2.555281673 -1.5578670575 0 -1.7588815047 -1.5027506474 -2.290061369 0 0.1114508466 3.9170803764 0.4814991125 0 0.8120165313 3.7099455416 2.1151121328 0 1.5720091021 4.8410687509 0.9525305621 0 -5.4239761592 1.2999937862 0.9548302441 0 -2.3417940901 0.7079184665 4.2179794099 0 -1.3042737324 0.8035052725 2.7652052582 0 -2.0737166266 -0.7486041764 3.2191565855 0 -6.7873961784 0.7076814125 -3.2815846633 0 -5.8026111893 -0.7646511634 -3.0461817775 0 -5.0166790833 0.7737069065 -3.5122475238