Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization halosulfuron_methyl CONF8 gas EM64L-G16RevC.01 29-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 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:4.2668,2.3765,-1.3811;1.3408,-1.6292,1.1373;1.2544,-1.0056,2.4329;1.7348,-3.0067,.9991;2.206,2.8941,.7623;.499,1.4762,1.0106;.4069,-2.1731,-1.6191;-3.476,.721,2.3948;-5.8312,.4796,-1.5984;3.3978,-1.1736,-.6479;-.1474,-1.3936,.4461;4.1172,-.2241,-1.2258;-1.6545,-1.3078,-1.3193;-2.5485,-.2983,.5745;-3.7401,-.4205,-1.4588;2.4241,-.661,.1219;2.5215,.7218,.047;3.6115,.914,-.8169;3.7402,-2.5545,-.9461;1.6264,1.7094,.6609;-.3959,-1.6676,-.8733;-2.6877,-.6456,-.6927;-3.566,.3488,1.1343;-4.7486,.2208,-.8868;1.4191,3.9523,1.2925;-4.7269,.6439,.4368;-2.279,.4403,3.1124;-5.8653,.0662,-2.955;-.8284,-.8172,.9546;4.0887,-3.0691,-.0558;2.8807,-3.0751,-1.355;4.5366,-2.5131,-1.6808;-1.8211,-1.5236,-2.2907;2.0532,4.8336,1.2682;.5263,4.1287,.6921;1.117,3.7485,2.3198;-5.5546,1.1675,.8895;-1.4137,.9292,2.6658;-2.0897,-.632,3.18;-2.4405,.834,4.1121;-5.7676,-1.0153,-3.052;-5.0785,.5405,-3.5424;-6.836,.3777,-3.3315; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3339466/Gau-36127.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3339466/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF8 gas 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 1.699 1.4404 1.4394 1.6578 1.7725 1.3227 1.4213 1.2032 1.2067 1.3174 1.4236 1.3211 1.4186 1.324 1.343 1.4536 1.3702 1.0269 1.3109 1.3829 1.3779 1.009 1.3212 1.3295 1.3211 1.325 1.3883 1.404 1.4674 1.0858 1.0849 1.0843 1.3861 1.3898 1.086 1.0902 1.0901 1.079 1.0896 1.0909 1.0865 1.0903 1.0904 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 121.1341 105.0505 108.3885 109.9795 107.4853 103.4257 116.9272 118.9493 118.5333 111.7422 117.6256 130.6177 122.4024 117.9433 117.9564 106.0722 131.3594 113.8978 114.637 116.8218 116.0077 124.2624 128.1612 107.3612 102.9451 127.2235 129.7071 119.6691 128.4304 111.8769 110.9573 110.2739 106.0078 109.6296 109.7481 110.1711 124.1836 111.5615 124.2464 123.9314 121.0081 115.0572 118.9171 114.549 126.5336 119.2192 118.5913 122.1892 119.0806 117.7855 123.1337 105.8207 111.618 111.4581 109.5435 109.5501 108.7986 115.3129 122.3218 122.3653 111.8778 111.7725 105.5058 109.1877 109.4261 108.9644 111.8408 111.781 105.6218 108.5936 109.4841 109.461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 169.8559 5.0187 -58.2731 136.8898 56.2759 -108.5613 134.1974 -39.7822 1.667 -172.3126 -114.6603 71.3601 -1.4946 177.4869 -178.4162 -59.3189 62.5656 1.1777 -179.0325 61.1772 -61.6264 -179.9188 -0.4387 179.4007 60.8227 -61.1877 179.8476 0.531 179.2918 -175.4473 -0.404 5.9992 -178.9575 115.5972 -122.7362 -3.5004 -65.9194 55.7472 174.983 4.6685 -174.6702 169.5038 -9.8349 -178.8321 -0.4544 -174.9203 4.4395 1.0733 -179.5668 -2.73 177.1036 -178.7002 1.1334 179.4314 -0.3802 -179.7966 0.4214 -179.681 0.1377 179.8992 0.0689 174.9008 -8.8554 0.1116 176.3554 178.4147 0.2143 2.3028 -175.8977 160.1196 -20.8996 -24.6409 154.3399 179.9766 0.1053 -0.2402 179.8886 -179.8486 0.0226 -0.0163 179.855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3247.4334511446 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= 1.13D-06 NBF= 722 NBsUse= 720 1.00D-06 EigRej= 8.15D-07 NBFU= 720 Berny optimization. local minimum Step number 16 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00626 0.00985 0.01345 0.01371 0.01412 0.01446 0.01492 0.01653 0.01751 0.01883 0.01957 0.02002 0.02248 0.02266 0.02291 0.02354 0.02425 0.02466 0.02524 0.02555 0.02648 0.02712 0.02732 0.02756 0.02779 0.03539 0.05158 0.06908 0.07721 0.08048 0.09463 0.10214 0.10269 0.10321 0.10753 0.10772 0.10812 0.11027 0.13020 0.13827 0.14173 0.15196 0.15951 0.15998 0.15999 0.16000 0.16000 0.16003 0.16007 0.16011 0.16026 0.16030 0.16061 0.16122 0.16313 0.19451 0.22824 0.23338 0.23688 0.23972 0.24608 0.24886 0.24927 0.24972 0.24993 0.24997 0.25000 0.25009 0.25092 0.25171 0.25270 0.25501 0.27214 0.28145 0.29074 0.29638 0.33769 0.34624 0.34760 0.34774 0.34787 0.34799 0.35009 0.35195 0.35247 0.35281 0.35318 0.35431 0.35525 0.36112 0.36245 0.37276 0.37765 0.38760 0.41952 0.42286 0.42616 0.42897 0.43498 0.44565 0.45361 0.46158 0.46749 0.47492 0.49177 0.50137 0.52080 0.56354 0.57320 0.59020 0.60536 0.60953 0.61192 0.61503 0.62439 0.63352 0.70559 0.96330 0.99803 1.00819 1.03386 1.04029 -1.39198567e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.25877 2.74554 2.74114 3.17768 3.38569 2.53009 2.72445 2.29176 2.29700 2.51791 2.73284 2.52893 2.71850 2.54280 2.55692 2.77185 2.61817 1.94997 2.50310 2.63217 2.63258 1.91034 2.51428 2.53137 2.51781 2.52638 2.64161 2.67114 2.78299 2.05611 2.05591 2.05354 2.62925 2.63524 2.05460 2.06184 2.06176 2.03869 2.05947 2.06283 2.05538 2.06246 2.06252 2.05603 2.11786 1.82218 1.90037 1.91947 1.87058 1.81014 2.02372 2.06571 2.06434 1.94447 2.06782 2.26924 2.12878 2.01768 2.02054 1.84558 2.29051 1.97862 2.00537 2.03439 2.01455 2.16130 2.23902 1.88109 1.79629 2.20942 2.27363 2.08332 2.24196 1.95726 1.92166 1.90040 1.84902 1.91250 1.93619 1.94296 2.16100 1.95633 2.16570 2.16913 2.11077 2.00329 2.06788 2.00034 2.21492 2.08024 2.07027 2.13266 2.08001 2.05023 2.15293 1.83728 1.92609 1.92369 1.93466 1.93316 1.90827 2.01657 2.13383 2.13278 1.93368 1.92975 1.82743 1.91944 1.93240 1.91953 1.93372 1.93359 1.83118 1.90717 1.92871 1.92878 2.86021 0.23953 -1.12494 2.53757 0.87067 -1.75001 2.40892 -0.66063 0.08878 -2.98077 -1.94155 1.27209 -0.02533 3.09830 -3.10904 -1.02067 1.08882 0.01939 -3.12605 1.04892 -1.08373 3.13280 0.00244 3.13960 1.05697 -1.06278 3.13868 0.01003 3.09600 -3.08532 -0.00310 0.12012 -3.08084 2.04200 -2.14409 -0.05270 -1.16722 0.92987 3.02126 0.24932 -2.89222 2.86920 -0.27233 -3.11966 -0.01327 -2.96359 0.17795 0.02691 -3.11474 -0.10446 3.02766 -3.09312 0.03900 3.10343 -0.02739 -3.12061 0.02498 -3.12066 0.01052 -3.13707 0.00923 3.07409 -0.15407 -0.00467 3.05036 3.11372 0.01130 0.06323 -3.03919 2.70043 -0.45918 -0.55183 2.57174 3.13766 -0.00351 -0.00790 3.13412 3.13608 -0.00593 -0.01014 3.13102 -0.00002 -0.00005 -0.00007 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00005 -0.00003 0.00002 -0.00006 0.00001 0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00006 0.00003 0.00000 0.00000 0.00001 0.00003 0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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-0.00010 -0.00006 -0.00008 -0.00005 -0.00007 -0.00011 -0.00007 -0.00001 0.00001 -0.00009 -0.00008 -0.00011 -0.00009 0.00001 0.00001 -0.00009 0.00003 0.00003 -0.00003 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00004 -0.00003 0.00007 0.00007 0.00000 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00006 -0.00005 -0.00005 0.00004 0.00004 0.00005 0.00000 -0.00008 0.00006 -0.00006 0.00001 -0.00009 0.00006 -0.00006 -0.00005 -0.00001 0.00001 -0.00003 0.00004 0.00004 0.00006 -0.00003 -0.00003 -0.00000 0.00002 0.00000 0.00007 -0.00009 0.00002 0.00003 -0.00000 0.00003 0.00000 -0.00003 -0.00002 0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00006 0.00006 -0.00001 0.00003 0.00001 0.00001 -0.00004 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00005 -0.00000 -0.00001 -0.00001 -0.00015 0.00006 -0.00018 0.00002 -0.00013 0.00007 -0.00007 0.00005 -0.00001 0.00011 0.00000 0.00012 0.00002 -0.00002 -0.00006 -0.00008 -0.00005 0.00012 0.00005 -0.00005 -0.00005 -0.00005 0.00003 0.00003 -0.00002 0.00000 -0.00001 -0.00012 0.00004 0.00024 0.00014 0.00005 -0.00005 -0.00005 -0.00003 -0.00004 0.00015 0.00017 0.00016 0.00008 -0.00007 -0.00009 -0.00024 0.00008 0.00007 0.00016 0.00031 -0.00006 0.00009 -0.00008 -0.00003 0.00014 0.00019 0.00012 0.00006 -0.00013 -0.00006 -0.00006 -0.00001 -0.00004 -0.00005 -0.00019 -0.00000 -0.00009 0.00010 0.00000 0.00001 -0.00020 -0.00019 -0.00035 -0.00038 -0.00010 -0.00014 0.00008 0.00007 0.00000 -0.00000 0.00005 0.00005 0.00005 0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00007 -0.00004 0.00007 -0.00002 0.00004 -0.00006 0.00011 -0.00008 0.00008 0.00013 -0.00007 -0.00000 -0.00002 0.00001 -0.00004 0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00012 0.00009 0.00000 0.00001 0.00001 0.00006 0.00007 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00004 0.00000 0.00007 -0.00002 0.00000 -0.00011 0.00011 0.00006 0.00007 -0.00004 -0.00001 -0.00011 0.00000 0.00001 0.00009 0.00007 -0.00001 -0.00005 0.00004 -0.00004 -0.00004 0.00009 0.00007 -0.00007 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00006 -0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00005 -0.00007 0.00008 0.00000 -0.00008 0.00001 0.00004 -0.00005 -0.00001 -0.00005 -0.00003 0.00000 0.00001 0.00008 0.00003 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 0.00008 0.00002 0.00001 -0.00005 -0.00005 -0.00001 0.00006 0.00002 0.00003 0.00004 -0.00015 0.00002 -0.00017 0.00005 -0.00014 -0.00008 0.00018 -0.00010 0.00016 -0.00009 0.00017 -0.00009 -0.00006 -0.00007 -0.00011 -0.00006 0.00017 0.00007 -0.00012 -0.00017 -0.00014 0.00005 0.00007 0.00002 0.00001 0.00001 -0.00014 -0.00020 0.00031 0.00009 0.00039 0.00017 0.00010 0.00011 0.00012 0.00001 0.00003 0.00004 -0.00019 -0.00047 0.00002 -0.00026 0.00005 0.00014 0.00047 0.00074 -0.00039 -0.00012 -0.00066 -0.00051 0.00021 0.00036 0.00017 0.00000 -0.00016 -0.00006 -0.00010 0.00007 -0.00006 -0.00009 -0.00024 -0.00008 -0.00001 0.00015 0.00002 -0.00008 -0.00013 -0.00023 -0.00016 -0.00013 0.00003 0.00006 0.00014 0.00010 0.00004 -0.00000 0.00002 0.00006 0.00004 0.00008 3.25871 2.74550 2.74108 3.17763 3.38563 2.53005 2.72452 2.29174 2.29704 2.51786 2.73295 2.52885 2.71858 2.54292 2.55684 2.77185 2.61815 1.94997 2.50306 2.63220 2.63257 1.91035 2.51429 2.53136 2.51780 2.52633 2.64163 2.67126 2.78308 2.05611 2.05592 2.05354 2.62931 2.63531 2.05461 2.06184 2.06175 2.03870 2.05945 2.06282 2.05538 2.06245 2.06251 2.05603 2.11787 1.82217 1.90035 1.91944 1.87060 1.81018 2.02373 2.06578 2.06432 1.94447 2.06771 2.26935 2.12884 2.01774 2.02051 1.84557 2.29040 1.97862 2.00538 2.03448 2.01462 2.16129 2.23897 1.88113 1.79625 2.20938 2.27372 2.08339 2.24189 1.95727 1.92167 1.90040 1.84901 1.91250 1.93617 1.94297 2.16107 1.95631 2.16566 2.16915 2.11078 2.00325 2.06790 2.00038 2.21485 2.08032 2.07028 2.13258 2.08002 2.05027 2.15289 1.83727 1.92604 1.92366 1.93466 1.93316 1.90835 2.01661 2.13381 2.13277 1.93365 1.92969 1.82739 1.91952 1.93241 1.91954 1.93366 1.93354 1.83117 1.90723 1.92873 1.92881 2.86025 0.23938 -1.12492 2.53740 0.87072 -1.75014 2.40884 -0.66045 0.08868 -2.98061 -1.94163 1.27227 -0.02542 3.09824 -3.10911 -1.02078 1.08876 0.01956 -3.12598 1.04880 -1.08390 3.13266 0.00249 3.13967 1.05699 -1.06276 3.13870 0.00989 3.09580 -3.08501 -0.00300 0.12052 -3.08067 2.04210 -2.14398 -0.05258 -1.16721 0.92990 3.02130 0.24913 -2.89269 2.86923 -0.27259 -3.11961 -0.01313 -2.96311 0.17869 0.02652 -3.11485 -0.10511 3.02715 -3.09291 0.03936 3.10360 -0.02739 -3.12077 0.02492 -3.12076 0.01059 -3.13713 0.00915 3.07385 -0.15415 -0.00467 3.05050 3.11374 0.01122 0.06310 -3.03942 2.70027 -0.45931 -0.55180 2.57180 3.13780 -0.00340 -0.00787 3.13412 3.13610 -0.00588 -0.01010 3.13110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000015 0.001463 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.796395e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 1.7245 1.4529 1.4505 1.6816 1.7916 1.3389 1.4417 1.2127 1.2155 1.3324 1.4462 1.3383 1.4386 1.3456 1.3531 1.4668 1.3855 1.0319 1.3246 1.3929 1.3931 1.0109 1.3305 1.3395 1.3324 1.3369 1.3979 1.4135 1.4727 1.088 1.0879 1.0867 1.3913 1.3945 1.0872 1.0911 1.091 1.0788 1.0898 1.0916 1.0877 1.0914 1.0914 1.088 -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 = -0.0001|-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|-DE/DX = 0.0|-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 43 121.3446 104.4033 108.883 109.9778 107.1762 103.7134 115.9507 118.3564 118.2781 111.4099 118.4773 130.0181 121.9699 115.6043 115.7686 105.7439 131.2364 113.3665 114.8993 116.562 115.4253 123.8335 128.2864 107.7784 102.9196 126.5903 130.2697 119.3657 128.4548 112.143 110.1031 108.8849 105.9411 109.5779 110.9356 111.3234 123.8164 112.0896 124.0854 124.2822 120.938 114.7798 118.4809 114.6109 126.9057 119.1891 118.618 122.1925 119.1757 117.4697 123.3541 105.2684 110.3569 110.2195 110.848 110.7617 109.336 115.5411 122.2595 122.1993 110.7915 110.5664 104.7038 109.9757 110.7182 109.9809 110.7938 110.7863 104.919 109.2729 110.5067 110.511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 163.8777 13.7242 -64.4544 145.3921 49.8855 -100.268 138.0209 -37.8511 5.0866 -170.7855 -111.2424 72.8856 -1.4514 177.5193 -178.1346 -58.4799 62.3851 1.1112 -179.1093 60.0987 -62.0933 179.4963 0.1397 179.8857 60.56 -60.8926 179.8331 0.5746 177.3878 -176.7757 -0.1773 6.8826 -176.5191 116.998 -122.8475 -3.0193 -66.8769 53.2776 173.1057 14.285 -165.7118 164.3932 -15.6036 -178.7435 -0.7602 -169.8011 10.1959 1.5418 -178.4612 -5.985 173.4722 -177.2227 2.2345 177.8133 -1.5695 -178.7977 1.4311 -178.8006 0.6027 -179.7408 0.529 176.1324 -8.8276 -0.2675 174.7726 178.4029 0.6474 3.623 -174.1326 154.7233 -26.3093 -31.6176 147.3498 179.7747 -0.2008 -0.4528 179.5716 179.6844 -0.34 -0.5811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0538579185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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2.703941 8.413769 4.010576 7.270739 1.091439 6.348499 10.335404 8.858062 10.013272 4.092276 9.231144 7.483218 8.735140 4.510774 7.241605 7.482486 8.145844 1.780102 0.000000 10.937541 9.577244 10.018573 10.372217 9.861150 8.245513 7.935147 6.690449 2.014730 10.531429 7.947414 10.878782 5.865141 5.881528 3.733150 9.805327 9.678045 10.396372 11.124845 9.112306 7.254074 5.059974 5.567782 3.241512 9.657923 4.350326 7.950733 1.088002 7.504677 11.869070 10.408922 11.666702 5.531812 10.476471 8.694148 9.863471 4.497739 8.135454 8.155983 8.708303 1.790778 1.790851 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:3.9483,2.1068,-2.1312;1.4772,-1.4316,1.4732;1.3751,-.5262,2.6048;1.9957,-2.7775,1.628;2.0199,2.97,.1734;.3657,1.518,.6487;.4543,-2.6205,-1.0903;-3.2171,1.2851,2.2693;-5.6675,.3746,-1.6074;3.3775,-1.2753,-.5528;-.0791,-1.485,.8385;3.9901,-.4299,-1.4017;-1.6018,-1.6693,-.9292;-2.4067,-.2129,.717;-3.6349,-.6645,-1.2735;2.4354,-.6407,.1824;2.4287,.7035,-.2011;3.4367,.7549,-1.1907;3.7429,-2.6953,-.5947;1.4916,1.7427,.258;-.3368,-1.9737,-.4321;-2.5902,-.8074,-.4591;-3.3595,.6423,1.111;-4.582,.1787,-.8497;1.1521,4.0578,.5504;-4.501,.8812,.3522;-2.0194,1.0474,3.0441;-5.7678,-.3395,-2.8522;-.7242,-.7545,1.1775;4.1842,-2.996,.3533;2.8475,-3.2839,-.7831;4.4594,-2.7953,-1.4056;-1.776,-2.0567,-1.8465;1.736,4.9601,.386;.2536,4.0585,-.0685;.8678,3.9671,1.5998;-5.2722,1.5646,.6717;-1.1307,1.3254,2.4777;-1.958,-.0006,3.3434;-2.1289,1.6791,3.9227;-5.763,-1.4175,-2.6819;-4.9435,-.0761,-3.5173;-6.7177,-.0253,-3.2796; 0.2256160 0.1022772 0.0956191 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= 731 731 731 731 731 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= 1.29D-06 NBF= 722 NBsUse= 720 1.00D-06 EigRej= 9.20D-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= 730 725 725 725 730 MxSgAt= 43 MxSgA2= 43. 1 -1.41879468e+00 9.07739613e-01 -7.08307032e-01 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 0.006523617 0.011778023 -0.005755668 0.003084039 0.002654710 -0.002639485 -0.002244767 0.005560215 0.013865429 0.004793723 -0.014029225 -0.001445284 0.010076019 0.008305730 -0.000541654 -0.016608545 -0.002134807 0.005102201 0.011115551 -0.006760129 -0.011126190 -0.006591525 0.006016436 0.009496008 -0.012250094 0.005575788 0.000372099 -0.001325621 -0.014378541 0.001361219 -0.005472425 -0.000186556 0.005767209 0.014982510 0.000885772 -0.012173163 0.000178868 -0.002192645 -0.005644881 0.009227998 -0.002093104 0.006456703 -0.000740748 -0.003472375 -0.011864094 -0.004265620 -0.001401735 0.004393646 -0.003787906 0.005876586 0.002906240 -0.003127587 0.005564925 0.002662148 0.002562345 -0.007909645 -0.002679560 0.004821725 -0.009402531 -0.004302566 -0.004167045 0.002167469 0.001886469 -0.000139220 -0.000260055 0.000475966 -0.005052297 0.000461304 -0.005805829 0.002763234 0.001473333 0.007795668 -0.005069931 0.010555133 0.004481237 -0.004203583 0.002526657 0.002088914 0.010264014 -0.001464128 0.007862734 -0.002688072 -0.002745623 -0.012351419 -0.000470958 0.002124804 0.000246818 -0.000966178 -0.000316710 0.002484987 -0.003421782 0.000057622 0.000771259 0.001324192 0.000821735 -0.001329234 0.000657370 -0.000649746 -0.001654285 0.001727013 0.000674684 -0.000421688 -0.000874165 -0.001959987 -0.001520901 -0.000077080 -0.002319254 0.000860478 0.000081750 -0.000061444 -0.000068811 0.000721192 0.000771311 -0.002518458 -0.000935190 -0.001364272 -0.001187008 -0.001229397 0.000809316 0.000969418 0.000639860 -0.001410067 0.001495192 0.001740059 0.001006837 0.000740439 -0.001575345 0.000844190 0.000487693 0.016608545 0.005486570 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2218.31876467783 -2218.31878107752 -0.000016399692 -2218.31878086725 0.000000210275 -2218.31878130101 -0.000000433767 -2218.31878131190 -0.000000010889 -2218.31878131469 -0.000000002790 -2218.31878131511 -0.000000000416 -2218.31878131509 0.000000000015 -2218.31878131501 0.000000000082 -2218.31878131523 -0.000000000219 -2218.31878132 10 2.211736855521e+03 -1.172257047034e+04 4.041767728477e+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) PT74883.900S 2022-03-29T20:41:58.000 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 0.459719 0.604532 -0.164443 -0.062808 -0.061441 -0.253726 -0.237203 -0.174601 -0.158063 0.193731 -0.552449 0.165394 -0.473454 -0.251240 -0.155129 -0.656477 -0.032902 -0.610295 -0.275791 -0.084951 0.329751 -0.143527 0.493356 0.392923 -0.216529 -0.630965 -0.246203 -0.234040 0.474500 0.183881 0.206225 0.180213 0.357480 0.160772 0.165705 0.163800 0.138513 0.201343 0.164399 0.159055 0.159815 0.158751 0.162379 -0.00000 -101.57167 -89.10125 -19.19052 -19.18503 -19.18320 -19.14254 -19.14185 -19.13321 -19.12336 -14.43872 -14.38252 -14.37203 -14.36862 -14.33743 -14.33343 -10.34282 -10.33197 -10.31686 -10.30264 -10.30129 -10.28051 -10.27033 -10.24160 -10.23939 -10.23063 -10.22578 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2.34067 2.35236 2.36483 2.40473 2.41437 2.42507 2.42679 2.43296 2.45422 2.45714 2.46221 2.47690 2.47795 2.48702 2.50428 2.50870 2.51603 2.52230 2.52486 2.53529 2.54148 2.54360 2.55727 2.56485 2.57195 2.58235 2.61370 2.61496 2.64575 2.64708 2.65482 2.66276 2.66534 2.67230 2.68380 2.68602 2.69848 2.73421 2.73934 2.74731 2.75476 2.75834 2.76297 2.76863 2.77844 2.79210 2.80381 2.81292 2.81851 2.82611 2.83120 2.84439 2.84562 2.85897 2.86087 2.87152 2.87783 2.89306 2.89801 2.90053 2.90272 2.92573 2.93436 2.94497 2.95445 2.97467 2.97582 2.98668 2.99954 3.00811 3.02075 3.03709 3.03814 3.04055 3.05345 3.06275 3.07003 3.10562 3.11353 3.12249 3.12725 3.13475 3.15005 3.16349 3.19161 3.20597 3.21475 3.21933 3.23407 3.26090 3.29294 3.33847 3.34314 3.35472 3.36856 3.37451 3.38254 3.40396 3.40944 3.43989 3.46648 3.48706 3.53219 3.55078 3.56102 3.58719 3.59466 3.61052 3.68500 3.70203 3.71434 3.71892 3.72867 3.75634 3.76288 3.77996 3.78157 3.81023 3.84081 3.85683 3.86776 3.88454 3.90472 3.93484 3.95429 3.96178 3.97619 3.99334 4.00518 4.02409 4.06359 4.06705 4.08312 4.12690 4.17301 4.18039 4.27913 4.28876 4.37417 4.42413 4.56009 4.59508 4.68485 4.74003 4.95111 4.95605 4.98899 5.01285 5.01970 5.06317 5.08514 5.09624 5.11407 5.12645 5.14148 5.18370 5.21924 5.26342 5.28757 5.32570 5.33582 5.35875 5.36145 5.39274 5.41129 5.65114 5.76413 5.82762 5.84457 5.92303 8.22238 9.80217 17.37398 17.44823 17.59338 23.63244 23.71756 23.84410 23.87090 23.87917 23.88913 23.90074 23.90317 23.92249 23.92917 23.93858 24.03915 24.08987 25.84526 26.13963 26.69005 35.48307 35.53291 35.54477 35.59546 35.68414 35.72281 49.88256 49.89537 49.93074 49.94009 49.96984 50.01464 50.02831 189.33690 215.79899 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 0.504426 0.477623 -0.178905 -0.051807 -0.055015 -0.242042 -0.237873 -0.177812 -0.172798 0.202258 -0.439470 0.164673 -0.427590 -0.208894 -0.143653 -0.627814 0.230022 -0.773349 -0.261998 -0.229645 0.232759 -0.158793 0.464286 0.388493 -0.211007 -0.634796 -0.233596 -0.228563 0.450839 0.185687 0.211658 0.179656 0.347181 0.163490 0.168754 0.165166 0.140134 0.207820 0.164546 0.159494 0.161301 0.161065 0.164090 -0.00000 -1.43699245e+00 9.47175084e-01 -6.31464784e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6525 2.4075 -1.6050 4.6597 -170.5966 -168.9240 -175.8765 2.3362 9.0940 7.9017 1.2024 2.8750 -4.0774 2.3362 9.0940 7.9017 -67.0604 86.2387 -12.0155 18.0801 -52.0547 -39.0416 -69.6607 17.3598 -2.8724 2.6093 -9811.6400 -3092.2123 -2420.0149 -50.9836 460.8621 69.2677 69.2400 99.7405 47.6927 -2124.6999 -1946.6684 -969.3126 70.9427 -28.6614 55.2083 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Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization halosulfuron_methyl CONF8 gas 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 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Optimization halosulfuron_methyl CONF8 gas 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/gas/CONF8/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 1.7245 1.4529 1.4505 1.6816 1.7916 1.3389 1.4417 1.2127 1.2155 1.3324 1.4462 1.3383 1.4386 1.3456 1.3531 1.4668 1.3855 1.0319 1.3246 1.3929 1.3931 1.0109 1.3305 1.3395 1.3324 1.3369 1.3979 1.4135 1.4727 1.088 1.0879 1.0867 1.3913 1.3945 1.0872 1.0911 1.091 1.0788 1.0898 1.0916 1.0877 1.0914 1.0914 1.088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 43 121.3446 104.4033 108.883 109.9778 107.1762 103.7134 115.9507 118.3564 118.2781 111.4099 118.4773 130.0181 121.9699 115.6043 115.7686 105.7439 131.2364 113.3665 114.8993 116.562 115.4253 123.8335 128.2864 107.7784 102.9196 126.5903 130.2697 119.3657 128.4548 112.143 110.1031 108.8849 105.9411 109.5779 110.9356 111.3234 123.8164 112.0896 124.0854 124.2822 120.938 114.7798 118.4809 114.6109 126.9057 119.1891 118.618 122.1925 119.1757 117.4697 123.3541 105.2684 110.3569 110.2195 110.848 110.7617 109.336 115.5411 122.2595 122.1993 110.7915 110.5664 104.7038 109.9757 110.7182 109.9809 110.7938 110.7863 104.919 109.2729 110.5067 110.511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 163.8777 13.7242 -64.4544 145.3921 49.8855 -100.268 138.0209 -37.8511 5.0866 -170.7855 -111.2424 72.8856 -1.4514 177.5193 -178.1346 -58.4799 62.3851 1.1112 -179.1093 60.0987 -62.0933 179.4963 0.1397 179.8857 60.56 -60.8926 179.8331 0.5746 177.3878 -176.7757 -0.1773 6.8826 -176.5191 116.998 -122.8475 -3.0193 -66.8769 53.2776 173.1057 14.285 -165.7118 164.3932 -15.6036 -178.7435 -0.7602 -169.8011 10.1959 1.5418 -178.4612 -5.985 173.4722 -177.2227 2.2345 177.8133 -1.5695 -178.7977 1.4311 -178.8006 0.6027 -179.7408 0.529 176.1324 -8.8276 -0.2675 174.7726 178.4029 0.6474 3.623 -174.1326 154.7233 -26.3093 -31.6176 147.3498 179.7747 -0.2008 -0.4528 179.5716 179.6844 -0.34 -0.5811 179.3944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00216 0.00282 0.00320 0.00346 0.00444 0.00501 0.00630 0.00703 0.00793 0.00833 0.01114 0.01226 0.01326 0.01424 0.01489 0.01668 0.01978 0.02043 0.02181 0.02325 0.02819 0.02968 0.04337 0.04569 0.04701 0.04903 0.05151 0.05602 0.05938 0.06070 0.07015 0.08271 0.08354 0.08380 0.08420 0.08487 0.08607 0.09054 0.09908 0.11389 0.11541 0.11974 0.12696 0.12728 0.12859 0.13195 0.13294 0.14713 0.15408 0.16850 0.17583 0.17788 0.18349 0.18470 0.18564 0.18570 0.18633 0.18682 0.18842 0.18964 0.19214 0.19879 0.20250 0.20385 0.21195 0.21473 0.21615 0.23221 0.23637 0.23767 0.24177 0.24395 0.25095 0.25225 0.26222 0.27438 0.28776 0.30492 0.31572 0.32394 0.32955 0.33465 0.33572 0.33647 0.33712 0.33821 0.33908 0.34268 0.34384 0.34505 0.34609 0.34757 0.35417 0.35485 0.35699 0.36069 0.36534 0.36840 0.37020 0.37432 0.37835 0.38962 0.40219 0.41473 0.42391 0.42919 0.45013 0.46009 0.46680 0.46749 0.49288 0.50359 0.52246 0.55110 0.55609 0.58555 0.60945 0.61149 0.62736 0.66593 0.82699 0.83908 1.01482 Angle between quadratic step and forces= 73.13 degrees. 1 2 0.00116146 0.00000051 0.00000028 0.00000003 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 3.25877 2.74554 2.74114 3.17768 3.38569 2.53009 2.72445 2.29176 2.29700 2.51791 2.73284 2.52893 2.71850 2.54280 2.55692 2.77185 2.61817 1.94997 2.50310 2.63217 2.63258 1.91034 2.51428 2.53137 2.51781 2.52638 2.64161 2.67114 2.78299 2.05611 2.05591 2.05354 2.62925 2.63524 2.05460 2.06184 2.06176 2.03869 2.05947 2.06283 2.05538 2.06246 2.06252 2.05603 2.11786 1.82218 1.90037 1.91947 1.87058 1.81014 2.02372 2.06571 2.06434 1.94447 2.06782 2.26924 2.12878 2.01768 2.02054 1.84558 2.29051 1.97862 2.00537 2.03439 2.01455 2.16130 2.23902 1.88109 1.79629 2.20942 2.27363 2.08332 2.24196 1.95726 1.92166 1.90040 1.84902 1.91250 1.93619 1.94296 2.16100 1.95633 2.16570 2.16913 2.11077 2.00329 2.06788 2.00034 2.21492 2.08024 2.07027 2.13266 2.08001 2.05023 2.15293 1.83728 1.92609 1.92369 1.93466 1.93316 1.90827 2.01657 2.13383 2.13278 1.93368 1.92975 1.82743 1.91944 1.93240 1.91953 1.93372 1.93359 1.83118 1.90717 1.92871 1.92878 2.86021 0.23953 -1.12494 2.53757 0.87067 -1.75001 2.40892 -0.66063 0.08878 -2.98077 -1.94155 1.27209 -0.02533 3.09830 -3.10904 -1.02067 1.08882 0.01939 -3.12605 1.04892 -1.08373 3.13280 0.00244 3.13960 1.05697 -1.06278 3.13868 0.01003 3.09600 -3.08532 -0.00310 0.12012 -3.08084 2.04200 -2.14409 -0.05270 -1.16722 0.92987 3.02126 0.24932 -2.89222 2.86920 -0.27233 -3.11966 -0.01327 -2.96359 0.17795 0.02691 -3.11474 -0.10446 3.02766 -3.09312 0.03900 3.10343 -0.02739 -3.12061 0.02498 -3.12066 0.01052 -3.13707 0.00923 3.07409 -0.15407 -0.00467 3.05036 3.11372 0.01130 0.06323 -3.03919 2.70043 -0.45918 -0.55183 2.57174 3.13766 -0.00351 -0.00790 3.13412 3.13608 -0.00593 -0.01014 3.13102 -0.00002 -0.00005 -0.00007 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00005 -0.00003 0.00002 -0.00006 0.00001 0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00006 0.00003 0.00000 0.00000 0.00001 0.00003 0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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3.733150 9.805327 9.678045 10.396372 11.124845 9.112306 7.254074 5.059974 5.567782 3.241512 9.657923 4.350326 7.950733 1.088002 7.504677 11.869070 10.408922 11.666702 5.531812 10.476471 8.694148 9.863471 4.497739 8.135454 8.155983 8.708303 1.790778 1.790851 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:3.9483,2.1068,-2.1312;1.4772,-1.4316,1.4732;1.3751,-.5262,2.6048;1.9957,-2.7775,1.628;2.0199,2.97,.1734;.3657,1.518,.6487;.4543,-2.6205,-1.0903;-3.2171,1.2851,2.2693;-5.6675,.3746,-1.6074;3.3775,-1.2753,-.5528;-.0791,-1.485,.8385;3.9901,-.4299,-1.4017;-1.6018,-1.6693,-.9292;-2.4067,-.2129,.717;-3.6349,-.6645,-1.2735;2.4354,-.6407,.1824;2.4287,.7035,-.2011;3.4367,.7549,-1.1907;3.7429,-2.6953,-.5947;1.4916,1.7427,.258;-.3368,-1.9737,-.4321;-2.5902,-.8074,-.4591;-3.3595,.6423,1.111;-4.582,.1787,-.8497;1.1521,4.0578,.5504;-4.501,.8812,.3522;-2.0194,1.0474,3.0441;-5.7678,-.3395,-2.8522;-.7242,-.7545,1.1775;4.1842,-2.996,.3533;2.8475,-3.2839,-.7831;4.4594,-2.7953,-1.4056;-1.776,-2.0567,-1.8465;1.736,4.9601,.386;.2536,4.0585,-.0685;.8678,3.9671,1.5998;-5.2722,1.5646,.6717;-1.1307,1.3254,2.4777;-1.958,-.0006,3.3434;-2.1289,1.6791,3.9227;-5.763,-1.4175,-2.6819;-4.9435,-.0761,-3.5173;-6.7177,-.0253,-3.2796; 0.2256160 0.1022772 0.0956191 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= 1.29D-06 NBF= 722 NBsUse= 720 1.00D-06 EigRej= 9.20D-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= 730 725 725 725 730 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2218.31878131508 -2218.31878131492 0.000000000156 -2218.31878131 2 2.211736855088e+03 -1.172257046994e+04 4.041767728505e+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 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. 13326 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.42% of shell-pairs survive, threshold= 0.20 IRatSp=72. 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= 2.55D+02 5.80D+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= 7.14D+01 1.23D+00. 129 vectors produced by pass 2 Test12= 6.81D-14 1.00D-09 XBig12= 6.32D-01 6.41D-02. 129 vectors produced by pass 3 Test12= 6.81D-14 1.00D-09 XBig12= 4.73D-03 6.89D-03. 129 vectors produced by pass 4 Test12= 6.81D-14 1.00D-09 XBig12= 1.82D-05 4.53D-04. 122 vectors produced by pass 5 Test12= 6.81D-14 1.00D-09 XBig12= 3.86D-08 1.19D-05. 67 vectors produced by pass 6 Test12= 6.81D-14 1.00D-09 XBig12= 5.75D-11 7.70D-07. 5 vectors produced by pass 7 Test12= 6.81D-14 1.00D-09 XBig12= 7.88D-14 3.96D-08. 1 vectors produced by pass 8 Test12= 6.81D-14 1.00D-09 XBig12= 1.07D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 840 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.290 -24.491 247.473 -2.388 11.340 234.284 394.772 -47.015 383.006 -17.906 26.294 369.157 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT57997.500S 2022-03-29T22:43:18.000 -101.57167 -89.10125 -19.19052 -19.18503 -19.18320 -19.14254 -19.14185 -19.13321 -19.12336 -14.43872 -14.38252 -14.37203 -14.36862 -14.33743 -14.33343 -10.34282 -10.33197 -10.31686 -10.30264 -10.30129 -10.28051 -10.27033 -10.24160 -10.23939 -10.23063 -10.22578 -10.21887 -10.19219 -9.48621 -8.16122 -7.25128 -7.24090 -7.24029 -6.12429 -6.12324 -6.12290 -1.15481 -1.13415 -1.11249 -1.10687 -1.09965 -1.09292 -1.04579 -1.04004 -1.03164 -0.96286 -0.93945 -0.91466 -0.91366 -0.85108 -0.84087 -0.81673 -0.77104 -0.75785 -0.73462 -0.72065 -0.71580 -0.69957 -0.66682 -0.65402 -0.63748 -0.60168 -0.59922 -0.59171 -0.58141 -0.56553 -0.55556 -0.54253 -0.53151 -0.52209 -0.51509 -0.51164 -0.50984 -0.50435 -0.50175 -0.49241 -0.49003 -0.48433 -0.48101 -0.47384 -0.46428 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1.69068 1.69317 1.69648 1.70421 1.71330 1.71781 1.73644 1.74154 1.74828 1.75496 1.76448 1.78275 1.78735 1.79683 1.81110 1.81657 1.82225 1.82426 1.83932 1.85572 1.86387 1.88320 1.89782 1.90769 1.91758 1.92102 1.92801 1.92921 1.94456 1.95225 1.98006 1.98288 1.98539 2.00223 2.01200 2.01687 2.03034 2.04798 2.06036 2.07552 2.08212 2.08629 2.08950 2.09472 2.10480 2.11478 2.12110 2.12976 2.14585 2.15149 2.16221 2.17384 2.18069 2.18460 2.19243 2.21676 2.22344 2.23541 2.24566 2.24833 2.30023 2.32372 2.33616 2.34067 2.35236 2.36483 2.40473 2.41437 2.42507 2.42679 2.43296 2.45422 2.45714 2.46221 2.47690 2.47795 2.48702 2.50428 2.50870 2.51603 2.52230 2.52486 2.53529 2.54148 2.54360 2.55727 2.56485 2.57195 2.58235 2.61370 2.61496 2.64575 2.64708 2.65482 2.66276 2.66534 2.67230 2.68380 2.68602 2.69848 2.73421 2.73934 2.74731 2.75476 2.75834 2.76297 2.76863 2.77844 2.79210 2.80381 2.81292 2.81851 2.82611 2.83120 2.84439 2.84562 2.85897 2.86087 2.87152 2.87783 2.89306 2.89801 2.90053 2.90272 2.92573 2.93436 2.94497 2.95445 2.97467 2.97582 2.98668 2.99954 3.00811 3.02075 3.03709 3.03814 3.04055 3.05345 3.06275 3.07003 3.10562 3.11353 3.12249 3.12725 3.13475 3.15005 3.16349 3.19161 3.20597 3.21475 3.21933 3.23407 3.26090 3.29294 3.33847 3.34314 3.35472 3.36856 3.37451 3.38254 3.40396 3.40944 3.43989 3.46648 3.48706 3.53219 3.55078 3.56102 3.58719 3.59466 3.61052 3.68500 3.70203 3.71434 3.71892 3.72867 3.75634 3.76288 3.77996 3.78157 3.81023 3.84081 3.85683 3.86776 3.88454 3.90472 3.93484 3.95429 3.96178 3.97619 3.99334 4.00518 4.02409 4.06359 4.06705 4.08312 4.12690 4.17301 4.18039 4.27913 4.28876 4.37417 4.42413 4.56009 4.59508 4.68485 4.74003 4.95111 4.95605 4.98899 5.01285 5.01970 5.06317 5.08514 5.09624 5.11407 5.12645 5.14148 5.18370 5.21924 5.26342 5.28757 5.32570 5.33582 5.35875 5.36145 5.39274 5.41129 5.65114 5.76413 5.82762 5.84457 5.92303 8.22238 9.80217 17.37398 17.44823 17.59338 23.63244 23.71756 23.84410 23.87090 23.87917 23.88913 23.90074 23.90317 23.92249 23.92917 23.93858 24.03915 24.08987 25.84526 26.13963 26.69005 35.48307 35.53291 35.54477 35.59546 35.68414 35.72281 49.88256 49.89537 49.93074 49.94009 49.96984 50.01464 50.02831 189.33690 215.79899 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 0.504426 0.477623 -0.178905 -0.051807 -0.055015 -0.242042 -0.237873 -0.177812 -0.172798 0.202258 -0.439469 0.164673 -0.427590 -0.208894 -0.143653 -0.627814 0.230022 -0.773349 -0.261998 -0.229645 0.232759 -0.158793 0.464286 0.388493 -0.211007 -0.634796 -0.233596 -0.228562 0.450839 0.185687 0.211658 0.179656 0.347181 0.163490 0.168754 0.165166 0.140134 0.207820 0.164546 0.159494 0.161301 0.161065 0.164090 -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 0.504426 0.477623 -0.178905 -0.051807 -0.055015 -0.242042 -0.237873 -0.177812 -0.172798 0.202258 0.011369 0.164673 -0.080410 -0.208894 -0.143653 -0.627814 0.230022 -0.773349 0.315002 -0.229645 0.232759 -0.158793 0.464286 0.388493 0.286403 -0.494662 0.298264 0.257894 -0.00000 -1.43699250e+00 9.47175037e-01 -6.31464785e-01 2.94290315e+02 -2.44912943e+01 2.47472799e+02 -2.38772326e+00 1.13395255e+01 2.34283739e+02 -2.7490 -1.3208 0.0014 0.0015 0.0018 2.9584 11.4737 25.5919 38.4637 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 11.4731 25.5913 38.4636 48.3922 54.4464 70.3967 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction halosulfuron_methyl CONF8 gas Redundant internal coordinates found in file. 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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:3.9483,2.1068,-2.1312;1.4772,-1.4316,1.4732;1.3751,-.5262,2.6048;1.9957,-2.7775,1.628;2.0199,2.97,.1734;.3657,1.518,.6487;.4543,-2.6205,-1.0903;-3.2171,1.2851,2.2693;-5.6675,.3746,-1.6074;3.3775,-1.2753,-.5528;-.0791,-1.485,.8385;3.9901,-.4299,-1.4017;-1.6018,-1.6693,-.9292;-2.4067,-.2129,.717;-3.6349,-.6645,-1.2735;2.4354,-.6407,.1824;2.4287,.7035,-.2011;3.4367,.7549,-1.1907;3.7429,-2.6953,-.5947;1.4916,1.7427,.258;-.3368,-1.9737,-.4321;-2.5902,-.8074,-.4591;-3.3595,.6423,1.111;-4.582,.1787,-.8497;1.1521,4.0578,.5504;-4.501,.8812,.3522;-2.0194,1.0474,3.0441;-5.7678,-.3395,-2.8522;-.7242,-.7545,1.1775;4.1842,-2.996,.3533;2.8475,-3.2839,-.7831;4.4594,-2.7953,-1.4056;-1.776,-2.0567,-1.8465;1.736,4.9601,.386;.2536,4.0585,-.0685;.8678,3.9671,1.5998;-5.2722,1.5646,.6717;-1.1307,1.3254,2.4777;-1.958,-.0006,3.3434;-2.1289,1.6791,3.9227;-5.763,-1.4175,-2.6819;-4.9435,-.0761,-3.5173;-6.7177,-.0253,-3.2796; 0.2256160 0.1022772 0.0956191 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= 1.29D-06 NBF= 722 NBsUse= 720 1.00D-06 EigRej= 9.20D-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= 730 725 725 725 730 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2218.31878131502 -2218.31878131507 -0.000000000048 -2218.31878132 2 2.211736855192e+03 -1.172257047139e+04 4.041767729853e+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. PT630S 2022-03-29T22:44:40.000 -101.57167 -89.10125 -19.19052 -19.18503 -19.18320 -19.14254 -19.14185 -19.13321 -19.12336 -14.43872 -14.38252 -14.37203 -14.36862 -14.33743 -14.33343 -10.34282 -10.33197 -10.31686 -10.30264 -10.30129 -10.28051 -10.27033 -10.24160 -10.23939 -10.23063 -10.22578 -10.21887 -10.19219 -9.48621 -8.16122 -7.25128 -7.24090 -7.24029 -6.12429 -6.12324 -6.12290 -1.15481 -1.13415 -1.11249 -1.10687 -1.09965 -1.09292 -1.04579 -1.04004 -1.03164 -0.96286 -0.93945 -0.91466 -0.91366 -0.85108 -0.84087 -0.81673 -0.77104 -0.75785 -0.73462 -0.72065 -0.71580 -0.69957 -0.66682 -0.65402 -0.63748 -0.60168 -0.59922 -0.59171 -0.58141 -0.56553 -0.55556 -0.54253 -0.53151 -0.52209 -0.51509 -0.51164 -0.50984 -0.50435 -0.50175 -0.49241 -0.49003 -0.48433 -0.48101 -0.47384 -0.46428 -0.46120 -0.45399 -0.44730 -0.44194 -0.43405 -0.43327 -0.42145 -0.41563 -0.38817 -0.38653 -0.38351 -0.38212 -0.37661 -0.37198 -0.36740 -0.36134 -0.35693 -0.34801 -0.34518 -0.33704 -0.32839 -0.32417 -0.32259 -0.31162 -0.30884 -0.30678 -0.30048 -0.29902 -0.29046 -0.27444 -0.25579 -0.07114 -0.04856 -0.03368 -0.02509 -0.01121 -0.00252 0.00282 0.00597 0.00951 0.01357 0.01766 0.01844 0.02294 0.02886 0.03333 0.03560 0.03732 0.04211 0.04270 0.04651 0.04706 0.04920 0.05130 0.05461 0.05959 0.06595 0.07062 0.07238 0.07541 0.07750 0.07779 0.08237 0.08685 0.08820 0.09168 0.09356 0.09959 0.10429 0.10711 0.10868 0.11011 0.11258 0.11456 0.11962 0.12275 0.12757 0.13022 0.13061 0.13577 0.13588 0.13797 0.14214 0.14435 0.14629 0.15085 0.15148 0.15335 0.15533 0.15877 0.15976 0.16213 0.16471 0.17049 0.17308 0.17750 0.17953 0.18097 0.18572 0.18961 0.19217 0.19370 0.19802 0.19923 0.20293 0.20389 0.20833 0.21300 0.21873 0.22044 0.22179 0.22399 0.22494 0.22848 0.22919 0.23193 0.23859 0.24011 0.24065 0.24459 0.24628 0.24759 0.25289 0.25527 0.25770 0.26177 0.26460 0.26734 0.26861 0.27146 0.27353 0.27590 0.28076 0.28532 0.28605 0.28734 0.29258 0.29781 0.30112 0.30317 0.30568 0.30708 0.30916 0.31127 0.31294 0.31640 0.32097 0.32647 0.32919 0.33268 0.33357 0.33787 0.34119 0.34456 0.34761 0.34932 0.35357 0.35610 0.36120 0.36401 0.36651 0.36965 0.37283 0.37466 0.37641 0.38596 0.38899 0.39262 0.39473 0.39982 0.40409 0.40654 0.40807 0.41326 0.41389 0.41820 0.42130 0.42826 0.43148 0.43508 0.43698 0.43995 0.44513 0.45123 0.45470 0.45652 0.46068 0.46223 0.46654 0.47501 0.48373 0.48550 0.50177 0.50579 0.51391 0.51918 0.52168 0.53043 0.53168 0.53654 0.54822 0.55200 0.55822 0.56319 0.57103 0.57323 0.57369 0.58162 0.58670 0.59177 0.59826 0.60076 0.61287 0.61772 0.62081 0.62537 0.63093 0.64121 0.65120 0.65327 0.65653 0.66120 0.67057 0.67569 0.67847 0.68533 0.69664 0.70073 0.70348 0.71400 0.71855 0.72648 0.72855 0.73076 0.73661 0.74038 0.74656 0.75107 0.75373 0.76205 0.76558 0.77688 0.78411 0.79306 0.79776 0.80905 0.81112 0.82487 0.83334 0.84001 0.85176 0.85497 0.86147 0.86954 0.87471 0.87768 0.88532 0.89184 0.89576 0.90384 0.90965 0.91527 0.92044 0.92482 0.93243 0.93397 0.93813 0.94561 0.95642 0.96398 0.96767 0.97212 0.97861 0.98220 0.98842 0.99333 1.00260 1.00496 1.01223 1.01632 1.01951 1.02768 1.03082 1.03618 1.04725 1.05232 1.05777 1.06289 1.06830 1.07286 1.08228 1.08582 1.09005 1.10776 1.12308 1.13562 1.14525 1.14926 1.15448 1.16048 1.16634 1.17385 1.18394 1.18946 1.19016 1.20157 1.20469 1.21500 1.22195 1.22618 1.23615 1.24055 1.25136 1.25228 1.26122 1.26243 1.27077 1.27670 1.27877 1.28514 1.29025 1.29489 1.31087 1.31594 1.32728 1.33095 1.33656 1.34392 1.35012 1.35734 1.36431 1.36900 1.38313 1.39388 1.40846 1.41576 1.42135 1.42706 1.43147 1.43799 1.44782 1.45150 1.46955 1.48049 1.49367 1.49983 1.52262 1.52818 1.53626 1.54372 1.55109 1.55813 1.56186 1.56908 1.58091 1.58351 1.59128 1.59376 1.60636 1.61242 1.61714 1.62870 1.64102 1.64455 1.65218 1.65935 1.66765 1.66864 1.68024 1.68721 1.69068 1.69317 1.69648 1.70421 1.71330 1.71781 1.73644 1.74154 1.74828 1.75496 1.76448 1.78275 1.78735 1.79683 1.81110 1.81657 1.82225 1.82426 1.83932 1.85572 1.86387 1.88320 1.89782 1.90769 1.91758 1.92102 1.92801 1.92921 1.94456 1.95225 1.98006 1.98288 1.98539 2.00223 2.01200 2.01687 2.03034 2.04798 2.06036 2.07552 2.08212 2.08629 2.08950 2.09472 2.10480 2.11478 2.12110 2.12976 2.14585 2.15149 2.16221 2.17384 2.18069 2.18460 2.19243 2.21676 2.22344 2.23541 2.24566 2.24833 2.30023 2.32372 2.33616 2.34067 2.35236 2.36483 2.40473 2.41437 2.42507 2.42679 2.43296 2.45422 2.45714 2.46221 2.47690 2.47795 2.48702 2.50428 2.50870 2.51603 2.52230 2.52486 2.53529 2.54148 2.54360 2.55727 2.56485 2.57195 2.58235 2.61370 2.61496 2.64575 2.64708 2.65482 2.66276 2.66534 2.67230 2.68380 2.68602 2.69848 2.73421 2.73934 2.74731 2.75476 2.75834 2.76297 2.76863 2.77844 2.79210 2.80381 2.81292 2.81851 2.82611 2.83120 2.84439 2.84562 2.85897 2.86087 2.87152 2.87783 2.89306 2.89801 2.90053 2.90272 2.92573 2.93436 2.94497 2.95445 2.97467 2.97582 2.98668 2.99954 3.00811 3.02075 3.03709 3.03814 3.04055 3.05345 3.06275 3.07003 3.10562 3.11353 3.12249 3.12725 3.13475 3.15005 3.16349 3.19161 3.20597 3.21475 3.21933 3.23407 3.26090 3.29294 3.33847 3.34314 3.35472 3.36856 3.37451 3.38254 3.40396 3.40944 3.43989 3.46648 3.48706 3.53219 3.55078 3.56102 3.58719 3.59466 3.61052 3.68500 3.70203 3.71434 3.71892 3.72867 3.75634 3.76288 3.77996 3.78157 3.81023 3.84081 3.85683 3.86776 3.88454 3.90472 3.93484 3.95429 3.96178 3.97619 3.99334 4.00518 4.02409 4.06359 4.06705 4.08312 4.12690 4.17301 4.18039 4.27913 4.28876 4.37417 4.42413 4.56009 4.59508 4.68485 4.74003 4.95111 4.95605 4.98899 5.01285 5.01970 5.06317 5.08514 5.09624 5.11407 5.12645 5.14148 5.18370 5.21924 5.26342 5.28757 5.32570 5.33582 5.35875 5.36145 5.39274 5.41129 5.65114 5.76413 5.82762 5.84457 5.92303 8.22238 9.80217 17.37398 17.44823 17.59338 23.63244 23.71756 23.84410 23.87090 23.87917 23.88913 23.90074 23.90317 23.92249 23.92917 23.93858 24.03915 24.08987 25.84526 26.13963 26.69005 35.48307 35.53291 35.54477 35.59546 35.68414 35.72281 49.88256 49.89537 49.93074 49.94009 49.96984 50.01464 50.02831 189.33690 215.79899 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 0.504426 0.477623 -0.178905 -0.051807 -0.055015 -0.242042 -0.237873 -0.177812 -0.172798 0.202258 -0.439469 0.164673 -0.427590 -0.208894 -0.143653 -0.627814 0.230022 -0.773349 -0.261998 -0.229645 0.232759 -0.158793 0.464286 0.388493 -0.211007 -0.634796 -0.233596 -0.228563 0.450839 0.185687 0.211658 0.179656 0.347181 0.163490 0.168754 0.165166 0.140134 0.207820 0.164546 0.159494 0.161301 0.161065 0.164090 -0.00000 -3.6525 2.4075 -1.6050 4.6597 -170.5966 -168.9240 -175.8765 2.3362 9.0940 7.9017 1.2024 2.8750 -4.0774 2.3362 9.0940 7.9017 -67.0604 86.2387 -12.0155 18.0801 -52.0547 -39.0416 -69.6607 17.3598 -2.8724 2.6093 -9811.6402 -3092.2123 -2420.0149 -50.9836 460.8621 69.2678 69.2400 99.7405 47.6927 -2124.6999 -1946.6684 -969.3126 70.9427 -28.6614 55.2083 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-03-29T00:00:00.000 0 Wavefunction halosulfuron_methyl CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2218.3187813 RMSD=5.521e-10 Dipole=-1.4219886,1.0524737,-0.4807113 Quadrupole=0.5527531,-0.1752347,-0.3775183,0.2971646,7.0190927,6.3973681 PG=C01 [X(C13H15Cl1N6O7S1)] 0 3.9608308593 2.4493325358 -1.6003786129 0 1.4051849215 -1.6855041049 1.2262920379 0 1.2740344844 -1.004388963 2.502904119 0 1.9212436962 -3.038554393 1.1424716185 0 1.974889165 2.8786019026 0.7759529749 0 0.3110616832 1.3695218157 0.9339468763 0 0.4475500627 -2.3768139688 -1.5370859133 0 -3.3105444519 0.8536006182 2.3950743962 0 -5.6630770992 0.6833532605 -1.6421403274 0 3.354915857 -1.1641690523 -0.6886398815 0 -0.1348000788 -1.615340339 0.5546183165 0 3.9874143961 -0.1785625642 -1.3513144166 0 -1.6130324549 -1.4646215373 -1.2535499567 0 -2.4602168972 -0.3346699494 0.6130537309 0 -3.6381755123 -0.4064903806 -1.4561769589 0 2.3942050158 -0.6730235833 0.1278073587 0 2.3953893844 0.7189274419 -0.0007930483 0 3.4275830504 0.9487775006 -0.9387397381 0 3.7229079375 -2.5531761551 -0.9831636934 0 1.44604625 1.6586211066 0.6193256845 0 -0.3603647753 -1.8600310747 -0.7902921402 0 -2.6137698374 -0.7010081995 -0.6567691685 0 -3.4234715146 0.4362792164 1.1347408399 0 -4.5963717583 0.3470965429 -0.9072975596 0 1.0967343437 3.8810218591 1.3259900519 0 -4.5460641403 0.8151915741 0.4053379044 0 -2.1320939141 0.4726982833 3.1417542215 0 -5.7316226763 0.211888776 -2.9995275064 0 -0.7890106866 -0.9578664309 1.0068467362 0 4.1409199033 -3.0253556968 -0.0965065989 0 2.8331720903 -3.0937885286 -1.2989581627 0 4.4593637773 -2.5041224005 -1.7807283089 0 -1.7639963355 -1.675301096 -2.2306703826 0 1.683489099 4.7961428664 1.3454696429 0 0.2138409738 3.9991850481 0.6959183258 0 0.7865803232 3.5989471792 2.3332629583 0 -5.3257514807 1.4304562117 0.8265413559 0 -1.2300317112 0.8475314441 2.6585343528 0 -2.0769685335 -0.6127277109 3.2437461534 0 -2.2641675467 0.9315909799 4.1189844717 0 -5.7298203857 -0.8790524661 -3.0313279768 0 -4.8913401068 0.5907177753 -3.584037765 0 -6.6710272392 0.6028742962 -3.3847525682 Gaussian 16 29-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 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 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF8 gas Redundant internal coordinates found in file. 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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:3.9483,2.1068,-2.1312;1.4772,-1.4316,1.4732;1.3751,-.5262,2.6048;1.9957,-2.7775,1.628;2.0199,2.97,.1734;.3657,1.518,.6487;.4543,-2.6205,-1.0903;-3.2171,1.2851,2.2693;-5.6675,.3746,-1.6074;3.3775,-1.2753,-.5528;-.0791,-1.485,.8385;3.9901,-.4299,-1.4017;-1.6018,-1.6693,-.9292;-2.4067,-.2129,.717;-3.6349,-.6645,-1.2735;2.4354,-.6407,.1824;2.4287,.7035,-.2011;3.4367,.7549,-1.1907;3.7429,-2.6953,-.5947;1.4916,1.7427,.258;-.3368,-1.9737,-.4321;-2.5902,-.8074,-.4591;-3.3595,.6423,1.111;-4.582,.1787,-.8497;1.1521,4.0578,.5504;-4.501,.8812,.3522;-2.0194,1.0474,3.0441;-5.7678,-.3395,-2.8522;-.7242,-.7545,1.1775;4.1842,-2.996,.3533;2.8475,-3.2839,-.7831;4.4594,-2.7953,-1.4056;-1.776,-2.0567,-1.8465;1.736,4.9601,.386;.2536,4.0585,-.0685;.8678,3.9671,1.5998;-5.2722,1.5646,.6717;-1.1307,1.3254,2.4777;-1.958,-.0006,3.3434;-2.1289,1.6791,3.9227;-5.763,-1.4175,-2.6819;-4.9435,-.0761,-3.5173;-6.7177,-.0253,-3.2796; 0.2256160 0.1022772 0.0956191 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= 1.29D-06 NBF= 722 NBsUse= 720 1.00D-06 EigRej= 9.20D-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= 730 725 725 725 730 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2218.31878131502 -2218.31878132 1 2.211736855295e+03 -1.172257047200e+04 4.041767730360e+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 4.5296 273.72 0.0329 0.000 112 113 0.70473 -2218.15232003 2 Singlet-A 4.9328 251.35 0.0885 0.000 107 113 0.15392 111 113 0.67112 3 Singlet-A 5.0751 244.30 0.0479 0.000 105 113 0.14738 107 113 0.42033 110 113 0.38957 111 113 -0.13773 112 114 0.24964 4 Singlet-A 5.1364 241.38 0.1138 0.000 107 113 -0.27243 112 114 0.56860 112 115 0.22350 5 Singlet-A 5.2943 234.18 0.1295 0.000 108 114 -0.11324 109 113 0.10490 109 114 0.24574 112 114 -0.27302 112 115 0.55620 6 Singlet-A 5.4209 228.71 0.1334 0.000 107 113 -0.36386 110 113 0.54066 111 116 -0.10174 112 114 -0.15775 7 Singlet-A 5.4843 226.07 0.0026 0.000 105 113 -0.10561 106 113 0.13996 108 113 0.45715 108 114 0.37983 109 113 0.25025 109 114 0.17862 8 Singlet-A 5.6121 220.92 0.0056 0.000 105 113 0.21454 106 113 -0.28130 106 114 -0.13207 108 114 0.15465 109 113 0.10790 111 114 0.52731 9 Singlet-A 5.6425 219.73 0.0047 0.000 105 113 -0.23703 106 113 0.33184 106 114 0.11168 108 113 0.12152 108 114 -0.21639 109 113 -0.13693 109 114 -0.11567 111 114 0.45589 10 Singlet-A 5.6802 218.27 0.0074 0.000 104 113 -0.12439 105 113 0.15574 106 113 0.16668 108 114 -0.21229 109 113 0.56522 109 114 -0.17922 PT21790.900S 2022-03-29T23:30:10.000 -101.57167 -89.10125 -19.19052 -19.18503 -19.18320 -19.14254 -19.14185 -19.13321 -19.12336 -14.43872 -14.38252 -14.37203 -14.36862 -14.33743 -14.33343 -10.34282 -10.33197 -10.31686 -10.30264 -10.30129 -10.28051 -10.27033 -10.24160 -10.23939 -10.23063 -10.22578 -10.21887 -10.19219 -9.48621 -8.16122 -7.25128 -7.24090 -7.24029 -6.12429 -6.12324 -6.12290 -1.15481 -1.13415 -1.11249 -1.10687 -1.09965 -1.09292 -1.04579 -1.04004 -1.03164 -0.96286 -0.93945 -0.91466 -0.91366 -0.85108 -0.84087 -0.81673 -0.77104 -0.75785 -0.73462 -0.72065 -0.71580 -0.69957 -0.66682 -0.65402 -0.63748 -0.60168 -0.59922 -0.59171 -0.58141 -0.56553 -0.55556 -0.54253 -0.53151 -0.52209 -0.51509 -0.51164 -0.50984 -0.50435 -0.50175 -0.49241 -0.49003 -0.48433 -0.48101 -0.47384 -0.46428 -0.46120 -0.45399 -0.44730 -0.44194 -0.43405 -0.43327 -0.42145 -0.41563 -0.38817 -0.38653 -0.38351 -0.38212 -0.37661 -0.37198 -0.36740 -0.36134 -0.35693 -0.34801 -0.34518 -0.33704 -0.32839 -0.32417 -0.32259 -0.31162 -0.30884 -0.30678 -0.30048 -0.29902 -0.29046 -0.27444 -0.25579 -0.07114 -0.04856 -0.03368 -0.02509 -0.01121 -0.00252 0.00282 0.00597 0.00951 0.01357 0.01766 0.01844 0.02294 0.02886 0.03333 0.03560 0.03732 0.04211 0.04270 0.04651 0.04706 0.04920 0.05130 0.05461 0.05959 0.06595 0.07062 0.07238 0.07541 0.07750 0.07779 0.08237 0.08685 0.08820 0.09168 0.09356 0.09959 0.10429 0.10711 0.10868 0.11011 0.11258 0.11456 0.11962 0.12275 0.12757 0.13022 0.13061 0.13577 0.13588 0.13797 0.14214 0.14435 0.14629 0.15085 0.15148 0.15335 0.15533 0.15877 0.15976 0.16213 0.16471 0.17049 0.17308 0.17750 0.17953 0.18097 0.18572 0.18961 0.19217 0.19370 0.19802 0.19923 0.20293 0.20389 0.20833 0.21300 0.21873 0.22044 0.22179 0.22399 0.22494 0.22848 0.22919 0.23193 0.23859 0.24011 0.24065 0.24459 0.24628 0.24759 0.25289 0.25527 0.25770 0.26177 0.26460 0.26734 0.26861 0.27146 0.27353 0.27590 0.28076 0.28532 0.28605 0.28734 0.29258 0.29781 0.30112 0.30317 0.30568 0.30708 0.30916 0.31127 0.31294 0.31640 0.32097 0.32647 0.32919 0.33268 0.33357 0.33787 0.34119 0.34456 0.34761 0.34932 0.35357 0.35610 0.36120 0.36401 0.36651 0.36965 0.37283 0.37466 0.37641 0.38596 0.38899 0.39262 0.39473 0.39982 0.40409 0.40654 0.40807 0.41326 0.41389 0.41820 0.42130 0.42826 0.43148 0.43508 0.43698 0.43995 0.44513 0.45123 0.45470 0.45652 0.46068 0.46223 0.46654 0.47501 0.48373 0.48550 0.50177 0.50579 0.51391 0.51918 0.52168 0.53043 0.53168 0.53654 0.54822 0.55200 0.55822 0.56319 0.57103 0.57323 0.57369 0.58162 0.58670 0.59177 0.59826 0.60076 0.61287 0.61772 0.62081 0.62537 0.63093 0.64121 0.65120 0.65327 0.65653 0.66120 0.67057 0.67569 0.67847 0.68533 0.69664 0.70073 0.70348 0.71400 0.71855 0.72648 0.72855 0.73076 0.73661 0.74038 0.74656 0.75107 0.75373 0.76205 0.76558 0.77688 0.78411 0.79306 0.79776 0.80905 0.81112 0.82487 0.83334 0.84001 0.85176 0.85497 0.86147 0.86954 0.87471 0.87768 0.88532 0.89184 0.89576 0.90384 0.90965 0.91527 0.92044 0.92482 0.93243 0.93397 0.93813 0.94561 0.95642 0.96398 0.96767 0.97212 0.97861 0.98220 0.98842 0.99333 1.00260 1.00496 1.01223 1.01632 1.01951 1.02768 1.03082 1.03618 1.04725 1.05232 1.05777 1.06289 1.06830 1.07286 1.08228 1.08582 1.09005 1.10776 1.12308 1.13562 1.14525 1.14926 1.15448 1.16048 1.16634 1.17385 1.18394 1.18946 1.19016 1.20157 1.20469 1.21500 1.22195 1.22618 1.23615 1.24055 1.25136 1.25228 1.26122 1.26243 1.27077 1.27670 1.27877 1.28514 1.29025 1.29489 1.31087 1.31594 1.32728 1.33095 1.33656 1.34392 1.35012 1.35734 1.36431 1.36900 1.38313 1.39388 1.40846 1.41576 1.42135 1.42706 1.43147 1.43799 1.44782 1.45150 1.46955 1.48049 1.49367 1.49983 1.52262 1.52818 1.53626 1.54372 1.55109 1.55813 1.56186 1.56908 1.58091 1.58351 1.59128 1.59376 1.60636 1.61242 1.61714 1.62870 1.64102 1.64455 1.65218 1.65935 1.66765 1.66864 1.68024 1.68721 1.69068 1.69317 1.69648 1.70421 1.71330 1.71781 1.73644 1.74154 1.74828 1.75496 1.76448 1.78275 1.78735 1.79683 1.81110 1.81657 1.82225 1.82426 1.83932 1.85572 1.86387 1.88320 1.89782 1.90769 1.91758 1.92102 1.92801 1.92921 1.94456 1.95225 1.98006 1.98288 1.98539 2.00223 2.01200 2.01687 2.03034 2.04798 2.06036 2.07552 2.08212 2.08629 2.08950 2.09472 2.10480 2.11478 2.12110 2.12976 2.14585 2.15149 2.16221 2.17384 2.18069 2.18460 2.19243 2.21676 2.22344 2.23541 2.24566 2.24833 2.30023 2.32372 2.33616 2.34067 2.35236 2.36483 2.40473 2.41437 2.42507 2.42679 2.43296 2.45422 2.45714 2.46221 2.47690 2.47795 2.48702 2.50428 2.50870 2.51603 2.52230 2.52486 2.53529 2.54148 2.54360 2.55727 2.56485 2.57195 2.58235 2.61370 2.61496 2.64575 2.64708 2.65482 2.66276 2.66534 2.67230 2.68380 2.68602 2.69848 2.73421 2.73934 2.74731 2.75476 2.75834 2.76297 2.76863 2.77844 2.79210 2.80381 2.81292 2.81851 2.82611 2.83120 2.84439 2.84562 2.85897 2.86087 2.87152 2.87783 2.89306 2.89801 2.90053 2.90272 2.92573 2.93436 2.94497 2.95445 2.97467 2.97582 2.98668 2.99954 3.00811 3.02075 3.03709 3.03814 3.04055 3.05345 3.06275 3.07003 3.10562 3.11353 3.12249 3.12725 3.13475 3.15005 3.16349 3.19161 3.20597 3.21475 3.21933 3.23407 3.26090 3.29294 3.33847 3.34314 3.35472 3.36856 3.37451 3.38254 3.40396 3.40944 3.43989 3.46648 3.48706 3.53219 3.55078 3.56102 3.58719 3.59466 3.61052 3.68500 3.70203 3.71434 3.71892 3.72867 3.75634 3.76288 3.77996 3.78157 3.81023 3.84081 3.85683 3.86776 3.88454 3.90472 3.93484 3.95429 3.96178 3.97619 3.99334 4.00518 4.02409 4.06359 4.06705 4.08312 4.12690 4.17301 4.18039 4.27913 4.28876 4.37417 4.42413 4.56009 4.59508 4.68485 4.74003 4.95111 4.95605 4.98899 5.01285 5.01970 5.06317 5.08514 5.09624 5.11407 5.12645 5.14148 5.18370 5.21924 5.26342 5.28757 5.32570 5.33582 5.35875 5.36145 5.39274 5.41129 5.65114 5.76413 5.82762 5.84457 5.92303 8.22238 9.80217 17.37398 17.44823 17.59338 23.63244 23.71756 23.84410 23.87090 23.87917 23.88913 23.90074 23.90317 23.92249 23.92917 23.93858 24.03915 24.08987 25.84526 26.13963 26.69005 35.48307 35.53291 35.54477 35.59546 35.68414 35.72281 49.88256 49.89537 49.93074 49.94009 49.96984 50.01464 50.02831 189.33690 215.79899 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 0.504426 0.477623 -0.178905 -0.051807 -0.055015 -0.242042 -0.237873 -0.177812 -0.172798 0.202258 -0.439469 0.164673 -0.427590 -0.208894 -0.143653 -0.627814 0.230022 -0.773349 -0.261998 -0.229645 0.232759 -0.158793 0.464286 0.388493 -0.211007 -0.634796 -0.233596 -0.228563 0.450839 0.185687 0.211658 0.179656 0.347180 0.163490 0.168754 0.165166 0.140134 0.207820 0.164546 0.159494 0.161301 0.161065 0.164090 -0.00000 -3.6525 2.4075 -1.6050 4.6597 -170.5966 -168.9240 -175.8765 2.3362 9.0940 7.9017 1.2024 2.8750 -4.0774 2.3362 9.0940 7.9017 -67.0604 86.2387 -12.0155 18.0801 -52.0547 -39.0416 -69.6607 17.3598 -2.8724 2.6093 -9811.6402 -3092.2123 -2420.0149 -50.9836 460.8621 69.2677 69.2400 99.7405 47.6927 -2124.6999 -1946.6684 -969.3126 70.9427 -28.6614 55.2083 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-03-29T00:00:00.000 0 Electronic spectrum halosulfuron_methyl CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2218.3187813 RMSD=3.157e-09 PG=C01 [X(C13H15Cl1N6O7S1)] 0 3.9608308593 2.4493325358 -1.6003786129 0 1.4051849215 -1.6855041049 1.2262920379 0 1.2740344844 -1.004388963 2.502904119 0 1.9212436962 -3.038554393 1.1424716185 0 1.974889165 2.8786019026 0.7759529749 0 0.3110616832 1.3695218157 0.9339468763 0 0.4475500627 -2.3768139688 -1.5370859133 0 -3.3105444519 0.8536006182 2.3950743962 0 -5.6630770992 0.6833532605 -1.6421403274 0 3.354915857 -1.1641690523 -0.6886398815 0 -0.1348000788 -1.615340339 0.5546183165 0 3.9874143961 -0.1785625642 -1.3513144166 0 -1.6130324549 -1.4646215373 -1.2535499567 0 -2.4602168972 -0.3346699494 0.6130537309 0 -3.6381755123 -0.4064903806 -1.4561769589 0 2.3942050158 -0.6730235833 0.1278073587 0 2.3953893844 0.7189274419 -0.0007930483 0 3.4275830504 0.9487775006 -0.9387397381 0 3.7229079375 -2.5531761551 -0.9831636934 0 1.44604625 1.6586211066 0.6193256845 0 -0.3603647753 -1.8600310747 -0.7902921402 0 -2.6137698374 -0.7010081995 -0.6567691685 0 -3.4234715146 0.4362792164 1.1347408399 0 -4.5963717583 0.3470965429 -0.9072975596 0 1.0967343437 3.8810218591 1.3259900519 0 -4.5460641403 0.8151915741 0.4053379044 0 -2.1320939141 0.4726982833 3.1417542215 0 -5.7316226763 0.211888776 -2.9995275064 0 -0.7890106866 -0.9578664309 1.0068467362 0 4.1409199033 -3.0253556968 -0.0965065989 0 2.8331720903 -3.0937885286 -1.2989581627 0 4.4593637773 -2.5041224005 -1.7807283089 0 -1.7639963355 -1.675301096 -2.2306703826 0 1.683489099 4.7961428664 1.3454696429 0 0.2138409738 3.9991850481 0.6959183258 0 0.7865803232 3.5989471792 2.3332629583 0 -5.3257514807 1.4304562117 0.8265413559 0 -1.2300317112 0.8475314441 2.6585343528 0 -2.0769685335 -0.6127277109 3.2437461534 0 -2.2641675467 0.9315909799 4.1189844717 0 -5.7298203857 -0.8790524661 -3.0313279768 0 -4.8913401068 0.5907177753 -3.584037765 0 -6.6710272392 0.6028742962 -3.3847525682 Gaussian 16 29-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 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:3.9608,2.4493,-1.6004;1.4052,-1.6855,1.2263;1.274,-1.0044,2.5029;1.9212,-3.0386,1.1425;1.9749,2.8786,.776;.3111,1.3695,.9339;.4476,-2.3768,-1.5371;-3.3105,.8536,2.3951;-5.6631,.6834,-1.6421;3.3549,-1.1642,-.6886;-.1348,-1.6153,.5546;3.9874,-.1786,-1.3513;-1.613,-1.4646,-1.2535;-2.4602,-.3347,.6131;-3.6382,-.4065,-1.4562;2.3942,-.673,.1278;2.3954,.7189,-.0008;3.4276,.9488,-.9387;3.7229,-2.5532,-.9832;1.446,1.6586,.6193;-.3604,-1.86,-.7903;-2.6138,-.701,-.6568;-3.4235,.4363,1.1347;-4.5964,.3471,-.9073;1.0967,3.881,1.326;-4.5461,.8152,.4053;-2.1321,.4727,3.1418;-5.7316,.2119,-2.9995;-.789,-.9579,1.0068;4.1409,-3.0254,-.0965;2.8332,-3.0938,-1.299;4.4594,-2.5041,-1.7807;-1.764,-1.6753,-2.2307;1.6835,4.7961,1.3455;.2138,3.9992,.6959;.7866,3.5989,2.3333;-5.3258,1.4305,.8265;-1.23,.8475,2.6585;-2.077,-.6127,3.2437;-2.2642,.9316,4.119;-5.7298,-.8791,-3.0313;-4.8913,.5907,-3.584;-6.671,.6029,-3.3848; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point halosulfuron_methyl CONF8 gas 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 3250.8023373585 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 -0.0552323281 0.000000 5.623012 0.000000 5.998666 1.452879 0.000000 6.465296 1.450547 2.531301 0.000000 3.126530 4.621518 4.307108 5.928740 0.000000 4.572703 3.258183 3.004063 4.697585 2.251801 0.000000 5.969827 3.005201 4.346050 3.128850 5.941575 4.489951 0.000000 8.448840 5.481898 4.947941 6.639992 5.887104 3.939175 6.326195 0.000000 9.784684 7.987473 8.255506 8.895425 8.306914 6.541971 6.834868 4.675735 0.000000 3.775685 2.782122 3.813338 2.986922 4.515917 4.279886 3.262383 7.616367 9.254550 0.000000 6.159527 1.681554 2.480704 2.568740 4.969436 3.041724 2.300913 4.423607 6.377428 3.731938 0.000000 2.639805 3.947510 4.785334 4.320600 4.233412 4.597233 4.171026 8.268071 9.693269 1.345590 4.763356 0.000000 6.819625 3.912549 4.760033 4.550746 5.987959 4.064437 2.271230 4.644153 4.600833 5.008982 2.340376 5.747044 0.000000 7.340287 4.140307 4.238477 5.175758 5.479217 3.269132 4.153139 2.304483 4.047294 6.016498 2.655390 6.742037 2.340667 0.000000 8.119200 5.853802 6.337319 6.677415 6.876098 4.946047 4.536725 4.065379 2.307069 7.075770 4.216427 7.629716 2.293884 2.382113 0.000000 3.897442 1.791632 2.646823 2.617054 3.634551 3.026770 3.076400 6.325761 8.360160 1.353061 2.732397 2.229486 4.311929 4.890333 6.242568 0.000000 2.829060 2.875332 3.239715 3.956076 2.333313 2.375170 3.967101 6.189992 8.224000 2.222583 3.486997 2.272430 4.733364 5.006375 6.307822 1.397880 0.000000 1.724466 3.964454 4.505279 4.743344 2.962214 3.660148 4.505349 7.518360 9.121695 2.128937 4.636312 1.324585 5.597446 6.222659 7.213143 2.199007 1.413506 0.000000 5.046053 3.317588 4.533033 2.828411 5.971120 5.541080 3.326545 8.513993 9.950180 1.466800 4.257490 2.417496 5.452552 6.760230 7.682288 2.556302 3.665245 3.514665 0.000000 3.446223 3.399007 3.266356 4.750048 1.338865 1.212747 4.683144 5.140671 7.523630 3.650028 3.636219 3.703676 4.756077 4.385446 5.867002 2.564598 1.472693 2.618766 5.048892 0.000000 6.156264 2.685933 3.774722 3.214068 5.510098 3.722073 1.215521 5.119953 5.942492 3.781252 1.385474 4.695239 1.392887 2.950506 3.646948 3.136805 3.855972 4.718049 4.146175 4.198935 0.000000 7.351219 4.546114 5.019024 5.409966 5.993504 3.920728 3.599300 3.495147 3.490800 5.986714 2.906674 6.658151 1.393100 1.330501 1.332367 5.069138 5.247685 6.268911 6.609882 4.866043 2.537518 0.000000 8.127803 5.275061 5.100388 6.374991 5.935989 3.854607 5.480598 1.332423 3.576024 7.199492 3.919317 7.840901 3.548950 1.339545 2.732986 6.007481 5.935358 7.176275 8.030760 5.046977 4.285022 2.271244 0.000000 8.838862 6.685982 6.922258 7.625188 7.240395 5.340266 5.766929 3.579883 1.338254 8.096586 5.088613 8.611321 3.507496 2.709138 1.336900 7.140046 7.060080 8.046543 8.810661 6.368790 4.777955 2.256546 2.356601 0.000000 4.337789 5.575957 5.028300 6.970942 1.441715 2.660566 6.912247 5.452736 8.045491 5.883202 5.685217 5.657227 6.524781 5.561676 6.967251 4.884506 3.666838 4.377204 7.323106 2.358062 6.289791 6.220464 5.686395 7.063120 0.000000 8.891602 6.507289 6.448582 7.564443 6.849661 4.917152 6.236834 2.342442 2.336079 8.218281 5.038752 8.768901 4.068431 2.390834 2.404580 7.103460 6.953991 8.087239 9.036024 6.054961 5.109445 2.675947 1.391337 1.394509 6.487533 0.000000 7.969858 4.564994 3.767178 5.723248 5.315327 3.412875 6.055231 1.446155 5.949610 6.889015 3.878448 7.619724 4.831287 2.674665 4.917543 5.557332 5.516732 6.912821 7.775083 4.535653 4.903227 4.004794 2.386857 4.741652 5.033786 3.665041 0.000000 10.045269 8.508330 8.990846 9.289128 8.986431 7.302491 6.857280 5.947701 1.438568 9.476229 6.877146 9.865533 4.777228 4.904240 2.673358 8.751707 8.677432 9.417054 10.054823 8.167500 6.166359 4.005359 4.740262 2.384219 8.876886 3.655493 7.123199 0.000000 6.400596 2.322091 2.548825 3.419523 4.734020 2.575308 3.164504 3.400988 5.785089 4.482116 1.031879 5.383537 2.458700 1.826575 3.806342 3.314620 3.737296 5.019986 5.182911 3.462898 2.056051 2.482607 2.983351 4.456779 5.203146 4.197737 2.899693 6.469063 0.000000 5.680341 3.321031 4.365807 2.542086 6.348983 5.919848 4.017071 8.762340 10.595370 2.105336 4.549054 3.114858 6.073105 7.163677 8.319945 2.938502 4.132275 4.124553 1.088048 5.451092 4.701158 7.165355 8.409453 9.400589 7.680405 9.511327 7.878668 10.787696 5.458582 0.000000 5.664685 3.224795 4.609844 2.606769 6.380545 5.591784 2.502389 8.183704 9.304344 2.090009 3.798738 3.135851 4.735502 6.268053 7.008896 2.844021 4.051381 4.101880 1.087942 5.309362 3.461152 5.983893 7.584844 8.197024 7.652029 8.522786 7.556032 9.336763 4.795738 1.777857 0.000000 4.981744 4.363521 5.544820 3.908039 6.456234 6.291502 4.021221 9.438385 10.613341 2.051326 5.229734 2.411506 6.183241 7.636577 8.371113 3.355639 4.220925 3.700815 1.086684 5.671752 4.962419 7.385372 8.904213 9.534080 7.856783 9.843499 8.748692 10.616892 6.140596 1.791562 1.795636 0.000000 7.084033 4.689819 5.664493 5.178565 6.614914 4.857120 2.421594 5.494058 4.594828 5.370510 3.227338 6.007680 1.010911 3.220059 2.392126 4.884426 5.291991 5.958806 5.695003 5.435245 2.019652 2.036793 4.305650 3.723407 7.190712 4.570667 5.797615 4.460346 3.456418 6.422253 4.900424 6.294411 0.000000 4.401344 6.488714 5.929037 7.840932 2.021442 3.714114 7.828664 6.448696 8.933806 6.515872 6.711091 6.109698 7.537846 6.635659 7.952153 5.647973 4.352345 4.802260 7.974600 3.229196 7.283095 7.259068 6.718174 8.019079 1.087247 7.452460 6.039659 9.740548 6.271885 8.324308 8.400344 8.412637 8.158034 0.000000 4.659931 5.832348 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1.784939 0.000000 10.345747 8.347814 8.927341 8.979022 9.379654 7.567810 6.529621 6.188766 2.091748 9.386262 6.686208 9.886242 4.522315 4.926274 2.660713 8.719081 8.817977 9.569636 9.815892 8.441571 5.900476 3.921734 4.940189 2.701787 9.393954 4.010289 7.271713 1.091406 6.381588 10.519093 9.012824 10.393475 4.123448 10.311225 8.544980 9.554831 4.514450 7.456790 7.265729 8.149610 0.000000 9.260145 8.244191 8.809488 9.051122 8.449203 6.934242 6.442050 6.190138 2.091680 8.914241 6.679808 9.187444 4.516956 4.937842 2.663201 8.273694 8.121115 8.736721 9.531730 7.679267 5.860113 3.927440 4.944225 2.703941 8.413769 4.010576 7.270739 1.091439 6.348499 10.335404 8.858062 10.013272 4.092276 9.231144 7.483218 8.735140 4.510774 7.241605 7.482486 8.145844 1.780102 0.000000 10.937541 9.577244 10.018573 10.372217 9.861150 8.245513 7.935147 6.690449 2.014730 10.531429 7.947414 10.878782 5.865141 5.881528 3.733150 9.805327 9.678045 10.396372 11.124845 9.112306 7.254074 5.059974 5.567782 3.241512 9.657923 4.350326 7.950733 1.088002 7.504677 11.869070 10.408922 11.666702 5.531812 10.476471 8.694148 9.863471 4.497739 8.135454 8.155983 8.708303 1.790778 1.790851 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:3.9483,2.1068,-2.1312;1.4772,-1.4316,1.4732;1.3751,-.5262,2.6048;1.9957,-2.7775,1.628;2.0199,2.97,.1734;.3657,1.518,.6487;.4543,-2.6205,-1.0903;-3.2171,1.2851,2.2693;-5.6675,.3746,-1.6074;3.3775,-1.2753,-.5528;-.0791,-1.485,.8385;3.9901,-.4299,-1.4017;-1.6018,-1.6693,-.9292;-2.4067,-.2129,.717;-3.6349,-.6645,-1.2735;2.4354,-.6407,.1824;2.4287,.7035,-.2011;3.4367,.7549,-1.1907;3.7429,-2.6953,-.5947;1.4916,1.7427,.258;-.3368,-1.9737,-.4321;-2.5902,-.8074,-.4591;-3.3595,.6423,1.111;-4.582,.1787,-.8497;1.1521,4.0578,.5504;-4.501,.8812,.3522;-2.0194,1.0474,3.0441;-5.7678,-.3395,-2.8522;-.7242,-.7545,1.1775;4.1842,-2.996,.3533;2.8475,-3.2839,-.7831;4.4594,-2.7953,-1.4056;-1.776,-2.0567,-1.8465;1.736,4.9601,.386;.2536,4.0585,-.0685;.8678,3.9671,1.5998;-5.2722,1.5646,.6717;-1.1307,1.3254,2.4777;-1.958,-.0006,3.3434;-2.1289,1.6791,3.9227;-5.763,-1.4175,-2.6819;-4.9435,-.0761,-3.5173;-6.7177,-.0253,-3.2796; 0.2256160 0.1022772 0.0956191 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= 1.73D-06 NBF= 1243 NBsUse= 1240 1.00D-06 EigRej= 9.16D-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= 1358 1351 1351 1351 1358 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2218.32328776443 -2218.47415808275 -0.150870318317 -2218.46889489623 0.005263186516 -2218.47732631453 -0.008431418300 -2218.47753998157 -0.000213667044 -2218.47756699577 -0.000027014198 -2218.47757398311 -0.000006987339 -2218.47757451710 -0.000000533985 -2218.47757457931 -0.000000062215 -2218.47757458880 -0.000000009493 -2218.47757458919 -0.000000000386 -2218.47757458932 -0.000000000134 -2218.47757458966 -0.000000000333 -2218.47757459 13 2.211108527079e+03 -1.172319977367e+04 4.042866566972e+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. PT24716.300S 2022-03-30T00:21:46.000 -101.56912 -89.07916 -19.18902 -19.18464 -19.18269 -19.14010 -19.13955 -19.12988 -19.12090 -14.43588 -14.37992 -14.36865 -14.36607 -14.33419 -14.33050 -10.33823 -10.32697 -10.31289 -10.29908 -10.29797 -10.27697 -10.26543 -10.23838 -10.23695 -10.22817 -10.22193 -10.21613 -10.18921 -9.48380 -8.13296 -7.24806 -7.23890 -7.23834 -6.09706 -6.09562 -6.09463 -1.13975 -1.12881 -1.10884 -1.10336 -1.09381 -1.08732 -1.04035 -1.02892 -1.02670 -0.95785 -0.93443 -0.91004 -0.90923 -0.84558 -0.83716 -0.81332 -0.76686 -0.75501 -0.72843 -0.71740 -0.71238 -0.69475 -0.66162 -0.64992 -0.63277 -0.59787 -0.59528 -0.58787 -0.57810 -0.56167 -0.55163 -0.53816 -0.52780 -0.51765 -0.51261 -0.50972 -0.50666 -0.50140 -0.49933 -0.49040 -0.48843 -0.48188 -0.47732 -0.46985 -0.46121 -0.45841 -0.45236 -0.44458 -0.44000 -0.43211 -0.43135 -0.41924 -0.41333 -0.38661 -0.38511 -0.38223 -0.38077 -0.37612 -0.37136 -0.36618 -0.35992 -0.35576 -0.34649 -0.34401 -0.33565 -0.32724 -0.32285 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1.96918 1.97506 1.97970 1.98923 1.99343 2.00155 2.00455 2.01088 2.01562 2.02041 2.02115 2.03023 2.04059 2.04366 2.04748 2.06668 2.06837 2.07653 2.08318 2.08848 2.09058 2.10082 2.10159 2.10904 2.11765 2.12476 2.13175 2.13546 2.14389 2.14937 2.15840 2.16302 2.16735 2.17434 2.17806 2.18306 2.19277 2.19759 2.20538 2.21248 2.21674 2.21841 2.22117 2.23321 2.24048 2.25081 2.26058 2.26678 2.28198 2.28332 2.28797 2.29865 2.31617 2.32462 2.32772 2.33541 2.34329 2.35719 2.35950 2.37550 2.38075 2.39618 2.39985 2.41989 2.43780 2.44450 2.44689 2.45669 2.47087 2.47862 2.48659 2.51083 2.51852 2.52125 2.52913 2.53022 2.55336 2.56612 2.57412 2.59460 2.60411 2.60945 2.61774 2.62671 2.63358 2.64814 2.65346 2.65717 2.69718 2.70746 2.71300 2.73181 2.73320 2.74249 2.75411 2.76147 2.76925 2.77151 2.78437 2.79185 2.80657 2.81191 2.81650 2.82144 2.82455 2.83315 2.84348 2.85747 2.86271 2.87139 2.87178 2.88481 2.89035 2.89321 2.90298 2.91054 2.91152 2.91570 2.91933 2.92449 2.93509 2.93746 2.94744 2.95252 2.95685 2.96106 2.96465 2.97155 2.97950 2.98433 2.98774 2.99359 3.00020 3.00584 3.00832 3.01218 3.02293 3.02948 3.03781 3.04358 3.04885 3.05732 3.06375 3.06642 3.07736 3.08269 3.09101 3.10346 3.11373 3.11794 3.12701 3.14078 3.15660 3.17079 3.17421 3.19243 3.19887 3.21504 3.22121 3.23109 3.23945 3.24811 3.25077 3.26160 3.26980 3.27564 3.28379 3.29216 3.29734 3.29988 3.30410 3.31664 3.32646 3.33443 3.33921 3.34993 3.35555 3.35977 3.36536 3.38058 3.38363 3.39147 3.39517 3.41820 3.42324 3.42552 3.43757 3.44479 3.45104 3.45547 3.46446 3.47257 3.48582 3.50294 3.50638 3.52237 3.52465 3.52847 3.53018 3.53709 3.55036 3.55229 3.55981 3.56309 3.56789 3.57804 3.58044 3.58787 3.59323 3.60030 3.60508 3.61186 3.61453 3.62386 3.63215 3.63354 3.63892 3.64219 3.65756 3.66589 3.67188 3.67296 3.67857 3.68738 3.69782 3.70665 3.70842 3.71886 3.72356 3.72733 3.73807 3.74535 3.74864 3.75954 3.76796 3.76940 3.79136 3.79974 3.80229 3.80534 3.81142 3.82323 3.82755 3.83225 3.84207 3.85694 3.86477 3.87906 3.88642 3.88916 3.90971 3.91979 3.92776 3.93418 3.93879 3.94428 3.95288 3.95643 3.96793 3.97650 3.98808 3.99358 4.01763 4.02489 4.04254 4.06342 4.07007 4.08470 4.09678 4.10242 4.11267 4.13659 4.14197 4.16075 4.16303 4.16804 4.17736 4.19158 4.19920 4.20964 4.22113 4.22156 4.22819 4.22983 4.23277 4.24540 4.25079 4.25248 4.26988 4.27671 4.28126 4.28685 4.29474 4.30763 4.31132 4.32672 4.32980 4.33850 4.34409 4.34956 4.35612 4.36057 4.36823 4.38354 4.39023 4.40249 4.41231 4.41495 4.42122 4.42386 4.43556 4.44680 4.45974 4.46281 4.47185 4.47981 4.48233 4.49167 4.49510 4.50541 4.50910 4.52458 4.53135 4.53857 4.54133 4.54804 4.55498 4.56623 4.58409 4.59024 4.60442 4.61831 4.63312 4.64395 4.65682 4.65907 4.67194 4.68680 4.69716 4.71148 4.73283 4.74115 4.74615 4.76857 4.79884 4.80239 4.81549 4.84431 4.88471 4.89081 4.91003 4.93439 4.94062 4.95540 4.97670 5.01081 5.02435 5.03814 5.04783 5.05539 5.06798 5.07213 5.08068 5.08099 5.09598 5.10094 5.10375 5.10779 5.12176 5.12757 5.14341 5.15464 5.16133 5.16506 5.17290 5.18369 5.18810 5.20094 5.21202 5.21799 5.22464 5.22653 5.23508 5.23808 5.26099 5.26839 5.27711 5.28175 5.29680 5.29990 5.33096 5.34754 5.35448 5.36318 5.38075 5.38694 5.41369 5.42348 5.43794 5.45111 5.45979 5.46941 5.48366 5.49233 5.51747 5.52289 5.53816 5.54872 5.55519 5.59531 5.59831 5.61826 5.62900 5.63986 5.64912 5.66053 5.66768 5.67156 5.67787 5.68307 5.71246 5.72940 5.74307 5.75644 5.76899 5.78004 5.79146 5.80077 5.81059 5.81989 5.82331 5.83453 5.84470 5.84521 5.86013 5.88279 5.89048 5.90879 5.92192 5.94243 5.94375 5.95295 5.98259 5.98963 6.01616 6.01865 6.05286 6.11815 6.12517 6.17328 6.19227 6.25834 6.29616 6.31883 6.33678 6.36143 6.37631 6.39212 6.40981 6.48774 6.54613 6.56260 6.60347 6.64128 6.66577 6.68600 6.85099 6.86975 6.94146 7.00334 7.02628 7.05073 7.13646 7.14451 7.17268 7.17928 7.21914 7.24586 7.25150 7.26250 7.27172 7.28715 7.29086 7.31517 7.32493 7.32964 7.34012 7.34153 7.36671 7.38143 7.38842 7.39418 7.40785 7.41436 7.42564 7.44898 7.46263 7.47379 7.52930 7.54968 7.57607 7.61855 7.62840 7.64776 7.66117 7.68231 7.70102 7.72951 7.83052 7.87299 7.92778 7.92844 7.93033 7.93776 7.94580 7.94987 7.95138 7.95959 7.98201 8.00622 8.02263 8.02720 8.08147 8.09825 8.11750 8.13781 8.14891 8.17738 8.19945 8.27947 8.34833 8.35268 8.37935 8.46937 8.53143 8.53883 8.60975 8.61362 9.24898 10.10630 10.17351 10.31377 10.33769 10.38934 10.44237 10.46124 10.48072 10.48487 10.55547 10.57047 10.57400 10.65856 10.66984 10.71050 10.72564 10.75353 10.76249 10.79413 10.92206 10.94567 10.98570 11.04821 11.10339 11.16387 11.28282 11.41429 11.45345 11.51357 11.70082 12.19721 14.36588 14.37272 14.39594 14.40051 14.41063 14.41463 14.42418 14.43033 14.44380 14.45754 14.46295 14.47432 14.47641 14.48119 14.48169 14.49955 14.50810 14.52155 14.53156 14.53742 14.54289 14.67259 14.69308 14.70920 14.78577 14.81354 14.88337 14.95443 15.00002 15.02609 15.07576 15.09325 15.10495 15.10986 15.22926 17.86127 18.00232 18.31166 24.29046 24.29358 24.29752 24.37818 24.54975 24.61680 25.08920 25.11424 25.16791 25.22662 25.22741 25.39824 25.58234 26.11944 26.93504 28.44817 35.95995 36.11633 36.13235 36.22787 36.31204 36.40298 50.09467 50.20322 50.22567 50.25496 50.27222 50.48877 50.49476 190.30113 216.12173 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 -0.395425 0.990075 -0.591314 -0.477212 -0.488293 -0.600553 -0.732041 -0.704065 -0.647521 -0.241852 -0.664499 -0.744362 -0.996901 -0.999301 -1.072092 0.234815 0.664846 0.087184 -0.048855 0.573955 1.379354 1.399993 0.929826 0.844400 -0.058741 -0.266834 -0.234484 -0.102980 0.463396 0.172670 0.203984 0.156357 0.248865 0.147921 0.166567 0.166147 0.148272 0.280338 0.181738 0.147561 0.165839 0.165417 0.147806 -0.00000 -3.6825 2.3578 -1.4715 4.6136 -168.7648 -168.0573 -174.9079 2.0012 8.7384 7.6853 1.8118 2.5194 -4.3312 2.0012 8.7384 7.6853 -69.3463 80.8149 -8.6784 18.1245 -48.5185 -36.4877 -67.4011 16.9611 -1.4531 2.8882 -9736.5672 -3086.8915 -2412.2983 -61.9220 449.8855 64.7594 61.7267 94.0585 44.8275 -2115.6205 -1943.1747 -966.0572 67.8408 -26.2575 49.6528 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-03-30T00:00:00.000 0 Single Point halosulfuron_methyl CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2218.4775746 RMSD=2.209e-09 Dipole=-1.4350696,1.0235858,-0.4330167 Quadrupole=1.0191088,-0.3772799,-0.6418289,0.102985,6.7302454,6.2299456 PG=C01 [X(C13H15Cl1N6O7S1)] 0 3.9608308593 2.4493325358 -1.6003786129 0 1.4051849215 -1.6855041049 1.2262920379 0 1.2740344844 -1.004388963 2.502904119 0 1.9212436962 -3.038554393 1.1424716185 0 1.974889165 2.8786019026 0.7759529749 0 0.3110616832 1.3695218157 0.9339468763 0 0.4475500627 -2.3768139688 -1.5370859133 0 -3.3105444519 0.8536006182 2.3950743962 0 -5.6630770992 0.6833532605 -1.6421403274 0 3.354915857 -1.1641690523 -0.6886398815 0 -0.1348000788 -1.615340339 0.5546183165 0 3.9874143961 -0.1785625642 -1.3513144166 0 -1.6130324549 -1.4646215373 -1.2535499567 0 -2.4602168972 -0.3346699494 0.6130537309 0 -3.6381755123 -0.4064903806 -1.4561769589 0 2.3942050158 -0.6730235833 0.1278073587 0 2.3953893844 0.7189274419 -0.0007930483 0 3.4275830504 0.9487775006 -0.9387397381 0 3.7229079375 -2.5531761551 -0.9831636934 0 1.44604625 1.6586211066 0.6193256845 0 -0.3603647753 -1.8600310747 -0.7902921402 0 -2.6137698374 -0.7010081995 -0.6567691685 0 -3.4234715146 0.4362792164 1.1347408399 0 -4.5963717583 0.3470965429 -0.9072975596 0 1.0967343437 3.8810218591 1.3259900519 0 -4.5460641403 0.8151915741 0.4053379044 0 -2.1320939141 0.4726982833 3.1417542215 0 -5.7316226763 0.211888776 -2.9995275064 0 -0.7890106866 -0.9578664309 1.0068467362 0 4.1409199033 -3.0253556968 -0.0965065989 0 2.8331720903 -3.0937885286 -1.2989581627 0 4.4593637773 -2.5041224005 -1.7807283089 0 -1.7639963355 -1.675301096 -2.2306703826 0 1.683489099 4.7961428664 1.3454696429 0 0.2138409738 3.9991850481 0.6959183258 0 0.7865803232 3.5989471792 2.3332629583 0 -5.3257514807 1.4304562117 0.8265413559 0 -1.2300317112 0.8475314441 2.6585343528 0 -2.0769685335 -0.6127277109 3.2437461534 0 -2.2641675467 0.9315909799 4.1189844717 0 -5.7298203857 -0.8790524661 -3.0313279768 0 -4.8913401068 0.5907177753 -3.584037765 0 -6.6710272392 0.6028742962 -3.3847525682