Gaussian 16 GINC-VELLON APULGAR Optimization triasulfuron CONF5 water EM64L-G16RevC.01 28-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 104 104 684 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C14H16ClN5O5S)] C1[X(C14H16ClN5O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 385.6982999999998 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5309,1.3284,1.8311;-1.9783,-.3841,-1.6072;-1.3692,1.416,.6316;-2.5968,-1.4564,-2.3625;-1.646,.8569,-2.2833;-1.3243,-2.7329,.0704;3.3409,1.12,-1.6057;-.5157,-.9124,-1.0163;.8802,-2.2816,.2427;3.0666,-1.9901,.8215;2.0836,-.5858,-.7846;4.3155,-.2397,-.1368;-2.982,-.0625,-.1991;-2.5878,.8825,.7602;-4.2144,-.6977,-.1187;-3.4772,1.188,1.7873;-5.0828,-.3921,.9131;-4.7078,.554,1.8546;-.9541,2.4152,1.5534;-.3907,-2.0172,-.2274;.4982,2.7095,1.324;2.0482,-1.5862,.0819;4.1864,-1.2859,.6668;3.2276,.0715,-.8269;5.3707,-1.7207,1.4508;2.1963,1.5564,-2.3443;-4.5029,-1.4265,-.8625;-3.226,1.921,2.5402;.317,-.3376,-1.1983;-6.0422,-.8853,.9754;-5.3814,.8083,2.6619;-1.5258,3.3346,1.3923;-1.1092,2.0913,2.5845;.9298,-3.0696,.8771;.7862,3.5669,1.9283;.7154,2.9257,.28;5.7455,-2.6653,1.0517;6.1707,-.9874,1.4073;5.0989,-1.8994,2.4902;2.5313,2.4131,-2.9216;1.8364,.7829,-3.0216;1.3919,1.8651,-1.6764; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3324220/Gau-29657.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3324220/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triasulfuron CONF5 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 32 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 2 2 2 2 3 3 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 21 21 23 25 25 25 26 26 26 21 4 5 8 13 14 19 20 24 26 20 29 20 22 34 22 23 22 24 23 24 14 15 16 17 27 18 28 18 30 31 21 32 33 35 36 25 37 38 39 40 41 42 1.7974 1.4501 1.4517 1.6635 1.7589 1.3364 1.4214 1.2134 1.311 1.4304 1.3634 1.0281 1.3807 1.3688 1.0128 1.3218 1.3319 1.324 1.3201 1.3255 1.3254 1.403 1.3888 1.3926 1.3829 1.0805 1.3859 1.0804 1.3864 1.0805 1.0817 1.4995 1.0945 1.0918 1.0877 1.088 1.4854 1.0918 1.0861 1.0891 1.0859 1.0893 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 14 24 2 2 20 20 20 22 22 22 23 2 2 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 21 21 32 6 6 8 1 1 1 19 19 35 9 9 10 10 10 12 7 7 11 23 23 23 37 37 38 7 7 7 40 40 41 2 2 2 2 2 2 3 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 8 13 8 13 13 19 26 20 29 29 22 34 34 23 24 24 14 15 15 13 16 16 17 27 27 18 28 28 18 30 30 17 31 31 21 32 33 32 33 33 8 9 9 19 35 36 35 36 36 10 11 11 12 25 25 11 12 12 37 38 39 38 39 39 40 41 42 41 42 42 119.1539 108.9796 107.9847 103.6309 110.3101 105.988 118.98 118.7884 122.922 118.1471 118.7662 130.4039 114.0376 115.282 114.9117 114.8554 114.9016 120.6765 117.9725 121.1868 117.3398 124.4536 118.2005 119.9548 120.3744 119.6696 120.1706 120.9493 118.8797 119.1884 119.9801 120.8308 121.2887 118.7941 119.9171 108.7596 110.0294 111.2476 108.572 109.8907 108.3018 123.3281 120.7778 115.8896 111.2534 107.2632 107.9823 109.0363 112.2781 108.8775 115.8765 118.9184 125.2043 124.7259 117.0177 118.2552 119.4819 115.2244 125.2932 109.5123 111.6215 110.6582 108.4625 107.0133 109.4391 105.5627 111.6429 111.1313 109.3665 109.2627 109.7641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 4 4 5 5 13 13 4 4 5 5 8 8 19 19 14 14 14 26 26 24 24 24 2 2 29 29 22 22 34 34 20 20 34 34 23 23 22 22 24 24 22 22 24 24 23 23 2 2 15 15 2 2 14 14 3 3 13 13 13 13 27 27 14 14 28 28 15 15 30 30 3 3 3 32 32 32 33 33 33 10 10 10 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 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 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 8 8 8 8 8 8 13 13 13 13 13 13 14 14 19 19 19 24 24 26 26 26 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 20 29 20 29 20 29 14 15 14 15 14 15 13 16 21 32 33 11 12 40 41 42 6 9 6 9 6 8 6 8 10 11 10 11 9 11 12 25 9 10 7 12 10 25 7 11 3 16 3 16 17 27 17 27 18 28 18 28 18 30 18 30 17 31 17 31 16 31 16 31 1 35 36 1 35 36 1 35 36 37 38 39 37 38 39 -56.73 127.997 175.4272 0.1542 59.2588 -116.0143 176.4112 -8.1918 -51.8079 123.5892 59.7503 -124.8527 177.5589 -3.359 172.0541 -69.1404 50.8838 2.7582 -177.4932 -178.9484 -60.2077 62.7064 2.708 -176.5316 177.9532 -1.2864 -176.891 2.3695 -3.309 175.9515 170.3076 -10.0049 -3.2098 176.4777 -178.8964 1.4384 1.0692 -178.5187 176.7484 -3.5958 -176.6777 3.6011 -1.0679 178.5153 178.8219 -1.4463 -6.775 174.0839 177.9773 -1.1639 -174.7132 4.8849 0.6592 -179.7428 -178.2759 1.9503 0.7988 -178.975 0.2234 179.9343 -179.3775 0.3334 0.0613 179.9956 179.8397 -0.226 -0.5849 179.4815 179.7068 -0.2268 -69.7127 172.1855 51.4399 170.5709 52.4691 -68.2765 52.286 -65.8158 173.4385 70.6581 -169.2185 -47.0753 -108.9574 11.166 133.3092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 710 A 684 A 1095 710 2945.5879936408 42 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= 684 RedAO= T EigKep= 2.23D-06 NBF= 684 NBsUse= 682 1.00D-06 EigRej= 8.27D-07 NBFU= 682 Berny optimization. local minimum Step number 36 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00476 0.00714 0.00898 0.01189 0.01277 0.01474 0.01745 0.01769 0.01949 0.02029 0.02108 0.02172 0.02250 0.02264 0.02270 0.02279 0.02332 0.02461 0.02601 0.02750 0.03140 0.03306 0.03691 0.04421 0.04614 0.05551 0.05999 0.06069 0.06385 0.06550 0.07333 0.07665 0.07732 0.10229 0.10756 0.10778 0.11360 0.12089 0.13786 0.14229 0.14739 0.15437 0.15559 0.15929 0.15954 0.15999 0.16000 0.16003 0.16006 0.16023 0.16026 0.16097 0.16201 0.16536 0.17263 0.21334 0.21806 0.22113 0.22940 0.23123 0.23286 0.23501 0.24300 0.24758 0.24992 0.25027 0.25100 0.25264 0.25466 0.25682 0.27088 0.28445 0.29346 0.30995 0.32665 0.33871 0.34176 0.34481 0.34541 0.34676 0.34843 0.34925 0.35097 0.35128 0.35262 0.35305 0.35752 0.35831 0.35947 0.35952 0.36536 0.37160 0.38873 0.41058 0.42172 0.42652 0.44143 0.45062 0.45495 0.47018 0.47782 0.47973 0.48169 0.48589 0.51222 0.51878 0.54778 0.55329 0.59175 0.60027 0.61200 0.61496 0.62473 0.64709 0.91443 0.95459 0.99019 1.17698 2.81808 -1.01851211e-06 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.46202 2.76612 2.77343 3.18497 3.36761 2.55988 2.72545 2.31191 2.50798 2.74401 2.59982 1.95084 2.62663 2.60911 1.91659 2.51700 2.53991 2.52361 2.51114 2.52851 2.52556 2.66519 2.63588 2.64261 2.62519 2.04413 2.63152 2.04128 2.63348 2.04557 2.04804 2.84249 2.06900 2.06088 2.05536 2.05453 2.81876 2.06920 2.05716 2.06352 2.05441 2.06026 2.05924 2.06425 1.89990 1.88993 1.79555 1.93027 1.87400 2.07631 2.06757 2.15581 2.02544 2.04091 2.27850 1.98258 2.01681 2.00342 2.00416 2.00355 2.11087 2.04733 2.12123 2.05015 2.17437 2.05846 2.08915 2.08864 2.10537 2.09850 2.10171 2.08296 2.08113 2.09375 2.10825 2.11724 2.07224 2.09370 1.89603 1.89754 1.93470 1.90500 1.92175 1.90841 2.16095 2.10388 2.01829 1.94692 1.85219 1.85942 1.91643 1.96119 1.92399 2.02584 2.06996 2.18738 2.17747 2.04229 2.06337 2.08316 2.01077 2.18925 1.90330 1.94103 1.92378 1.90099 1.87407 1.91923 1.82788 1.92184 1.93213 1.92794 1.92635 1.92571 -1.17267 2.34929 2.90677 0.14554 0.86963 -1.89160 3.01537 -0.21795 -0.98006 2.06981 0.96655 -2.26677 2.95586 -0.20839 2.99731 -1.21468 0.88355 -0.03871 3.10001 3.13127 -1.07905 1.05510 0.22048 -2.93365 2.97861 -0.17551 -3.02566 0.12802 -0.00125 -3.13076 3.03513 -0.10522 0.01258 -3.12777 -3.09900 0.04126 -0.00411 -3.13397 3.08483 -0.05540 -3.11017 0.03461 -0.01358 3.11615 -3.14137 -0.00285 -0.15623 3.00647 3.08100 -0.03948 -3.02783 0.10686 0.02146 -3.12704 -3.09096 0.04639 0.02788 -3.11795 0.00857 3.13984 -3.12604 0.00522 0.00119 3.13800 -3.13621 0.00060 -0.01993 3.12650 3.13208 -0.00468 -1.32619 2.90872 0.76065 2.89050 0.84222 -1.30584 0.79551 -1.25277 2.88235 1.22807 -2.95844 -0.82515 -1.90258 0.19409 2.32738 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00004 -0.00000 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00005 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00005 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00010 -0.00004 -0.00012 -0.00005 -0.00012 -0.00005 -0.00010 0.00011 -0.00010 0.00011 -0.00009 0.00012 -0.00053 -0.00055 0.00016 0.00016 0.00016 -0.00013 -0.00005 0.00015 0.00014 0.00016 0.00013 0.00014 0.00006 0.00007 -0.00016 -0.00017 -0.00002 -0.00003 0.00009 0.00005 -0.00005 -0.00009 -0.00002 0.00002 -0.00011 -0.00008 0.00015 0.00011 -0.00008 -0.00017 0.00005 0.00002 0.00001 0.00010 0.00017 0.00019 -0.00005 -0.00003 -0.00012 -0.00014 0.00009 0.00007 0.00000 -0.00005 -0.00002 -0.00007 -0.00010 -0.00007 -0.00009 -0.00005 0.00001 -0.00000 0.00006 0.00005 0.00005 0.00007 0.00002 0.00003 0.00014 0.00011 0.00012 0.00015 0.00012 0.00013 0.00017 0.00014 0.00015 0.00027 0.00024 0.00026 0.00030 0.00027 0.00029 3.46199 2.76610 2.77342 3.18496 3.36759 2.55986 2.72542 2.31191 2.50797 2.74398 2.59981 1.95085 2.62663 2.60910 1.91659 2.51700 2.53990 2.52360 2.51114 2.52851 2.52555 2.66518 2.63588 2.64260 2.62518 2.04413 2.63151 2.04128 2.63348 2.04557 2.04804 2.84250 2.06900 2.06088 2.05536 2.05453 2.81875 2.06920 2.05716 2.06351 2.05440 2.06026 2.05924 2.06426 1.89990 1.88992 1.79556 1.93027 1.87398 2.07636 2.06759 2.15581 2.02542 2.04091 2.27849 1.98258 2.01682 2.00341 2.00416 2.00354 2.11087 2.04735 2.12122 2.05014 2.17438 2.05846 2.08915 2.08866 2.10536 2.09851 2.10170 2.08296 2.08113 2.09375 2.10826 2.11722 2.07224 2.09371 1.89600 1.89754 1.93475 1.90502 1.92174 1.90839 2.16095 2.10387 2.01829 1.94690 1.85221 1.85943 1.91646 1.96116 1.92398 2.02585 2.06994 2.18739 2.17748 2.04230 2.06335 2.08316 2.01077 2.18925 1.90330 1.94103 1.92379 1.90097 1.87407 1.91924 1.82789 1.92185 1.93215 1.92793 1.92633 1.92571 -1.17277 2.34925 2.90666 0.14549 0.86951 -1.89165 3.01526 -0.21784 -0.98016 2.06992 0.96646 -2.26665 2.95533 -0.20894 2.99746 -1.21452 0.88371 -0.03884 3.09996 3.13143 -1.07891 1.05526 0.22060 -2.93351 2.97867 -0.17545 -3.02582 0.12785 -0.00127 -3.13078 3.03523 -0.10517 0.01253 -3.12787 -3.09903 0.04128 -0.00421 -3.13404 3.08498 -0.05529 -3.11025 0.03444 -0.01352 3.11617 -3.14136 -0.00275 -0.15606 3.00667 3.08095 -0.03950 -3.02795 0.10672 0.02155 -3.12696 -3.09096 0.04634 0.02786 -3.11803 0.00847 3.13977 -3.12613 0.00517 0.00119 3.13800 -3.13615 0.00065 -0.01988 3.12656 3.13210 -0.00464 -1.32605 2.90882 0.76077 2.89065 0.84234 -1.30571 0.79568 -1.25263 2.88250 1.22834 -2.95819 -0.82489 -1.90228 0.19437 2.32767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000020 0.001312 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.262669e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 3 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 21 21 23 25 25 25 26 26 26 21 4 5 8 13 14 19 20 24 26 20 29 20 22 34 22 23 22 24 23 24 14 15 16 17 27 18 28 18 30 31 21 32 33 35 36 25 37 38 39 40 41 42 1.832 1.4638 1.4676 1.6854 1.7821 1.3546 1.4422 1.2234 1.3272 1.4521 1.3758 1.0323 1.39 1.3807 1.0142 1.3319 1.3441 1.3354 1.3288 1.338 1.3365 1.4104 1.3948 1.3984 1.3892 1.0817 1.3925 1.0802 1.3936 1.0825 1.0838 1.5042 1.0949 1.0906 1.0876 1.0872 1.4916 1.095 1.0886 1.092 1.0871 1.0902 1.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 8 14 24 2 2 20 20 20 22 22 22 23 2 2 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 21 21 32 6 6 8 1 1 1 19 19 35 9 9 10 10 10 12 7 7 11 23 23 23 37 37 38 7 7 7 40 40 41 2 2 2 2 2 2 3 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 8 13 8 13 13 19 26 20 29 29 22 34 34 23 24 24 14 15 15 13 16 16 17 27 27 18 28 28 18 30 30 17 31 31 21 32 33 32 33 33 8 9 9 19 35 36 35 36 36 10 11 11 12 25 25 11 12 12 37 38 39 38 39 39 40 41 42 41 42 42 118.2728 108.8564 108.2849 102.8774 110.5962 107.372 118.9639 118.4631 123.5186 116.0493 116.9353 130.5485 113.5932 115.5546 114.7877 114.83 114.7949 120.9437 117.3034 121.5373 117.4649 124.5821 117.9409 119.6994 119.6705 120.6289 120.2354 120.4193 119.3449 119.24 119.9633 120.794 121.3086 118.7305 119.9603 108.6346 108.7209 110.8504 109.1484 110.1082 109.3436 123.8133 120.5433 115.6395 111.5502 106.1227 106.537 109.8036 112.3682 110.2365 116.072 118.6001 125.3278 124.7596 117.0148 118.2223 119.3565 115.2085 125.4348 109.0511 111.2129 110.2243 108.9185 107.376 109.9638 104.7298 110.1131 110.7026 110.463 110.3715 110.3353 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 4 4 5 5 13 13 4 4 5 5 8 8 19 19 14 14 14 26 26 24 24 24 2 2 29 29 22 22 34 34 20 20 34 34 23 23 22 22 24 24 22 22 24 24 23 23 2 2 15 15 2 2 14 14 3 3 13 13 13 13 27 27 14 14 28 28 15 15 30 30 3 3 3 32 32 32 33 33 33 10 10 10 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 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 19 19 19 19 19 19 19 19 19 23 23 23 23 23 8 8 8 8 8 8 13 13 13 13 13 13 14 14 19 19 19 24 24 26 26 26 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 25 25 25 25 25 20 29 20 29 20 29 14 15 14 15 14 15 13 16 21 32 33 11 12 40 41 42 6 9 6 9 6 8 6 8 10 11 10 11 9 11 12 25 9 10 7 12 10 25 7 11 3 16 3 16 17 27 17 27 18 28 18 28 18 30 18 30 17 31 17 31 16 31 16 31 1 35 36 1 35 36 1 35 36 37 38 39 37 38 -67.1889 134.6044 166.5458 8.339 49.8263 -108.3805 172.7677 -12.4876 -56.1535 118.5912 55.379 -129.8763 169.3584 -11.9396 171.733 -69.5961 50.6236 -2.2181 177.6175 179.4087 -61.8251 60.4528 12.6323 -168.0856 170.6618 -10.0562 -173.3576 7.3349 -0.0716 -179.3791 173.9004 -6.0286 0.7208 -179.2082 -177.5597 2.3639 -0.2353 -179.563 176.7478 -3.174 -178.1997 1.9829 -0.778 178.5423 -179.9874 -0.1633 -8.9514 172.2583 176.5284 -2.2619 -173.4817 6.1226 1.2296 -179.166 -177.099 2.6581 1.5973 -178.6456 0.4913 179.8995 -179.1092 0.299 0.068 179.7943 -179.6917 0.0346 -1.1421 179.135 179.4548 -0.2681 -75.9852 166.6571 43.5821 165.6136 48.2559 -74.8191 45.5794 -71.7783 165.1467 70.3634 -169.506 -47.2775 -109.0099 11.1208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0537219202 PCM SMD-Coulomb. 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0.000000 5.521510 8.512528 7.875032 9.240615 8.802856 7.193836 5.242106 6.844338 4.984609 2.778736 4.621578 3.068443 9.181604 8.895426 10.322382 9.867462 11.148485 10.935690 8.024554 6.342818 6.926634 3.992035 2.118998 4.185622 1.094971 6.505039 10.680193 9.926025 6.319062 12.073636 11.729605 8.944993 8.257863 4.894495 7.399014 6.681285 0.000000 4.906262 8.736950 7.620988 9.687895 8.797838 7.853787 4.669314 7.164656 5.601950 3.329190 4.676572 2.532493 9.302499 8.794727 10.553984 9.703667 11.300557 10.907175 7.476716 6.883056 6.180794 4.390639 2.141279 3.860040 1.088601 6.078924 11.045035 9.603050 6.466165 12.295935 11.652736 8.297906 7.733109 5.703262 6.421826 5.967050 1.776781 0.000000 4.398582 8.363658 7.169629 9.255686 8.701123 6.946483 5.422547 6.760792 4.818156 2.639577 4.660223 3.218326 8.701827 8.188602 9.838825 8.976171 10.480067 10.082073 7.098526 6.167687 6.023410 3.911981 2.131544 4.308512 1.091967 6.677656 10.348236 8.884796 6.273189 11.418908 10.768331 8.057583 7.148493 4.642399 6.393144 6.039860 1.762245 1.785823 0.000000 5.535853 5.419608 5.270407 6.455097 4.381444 7.129970 2.023151 4.910667 5.932188 5.846873 3.729423 4.271252 6.530222 6.362215 7.830114 7.570702 8.833374 8.704488 5.479951 5.981244 4.664042 5.057991 5.453749 3.239515 6.700302 1.087145 8.171591 7.769056 3.952734 9.834213 9.633197 5.539240 6.508408 6.898162 5.046874 3.584006 7.232845 6.641417 7.434680 0.000000 5.425749 4.306164 4.895642 5.134278 3.574137 5.770205 2.094255 3.587541 4.653712 4.924121 2.690038 3.934698 5.702070 5.837456 6.939689 7.184703 8.098286 8.189890 5.527108 4.634332 4.906364 3.959955 4.845737 2.707492 6.224678 1.090241 7.125136 7.584578 2.701467 9.051717 9.204549 5.821353 6.498262 5.631840 5.607047 3.870918 6.579491 6.431717 6.962573 1.788642 0.000000 4.212538 3.912536 3.511218 5.131917 3.055414 5.560848 2.101121 3.384957 4.561732 4.913709 2.648536 3.960934 4.841789 4.612175 6.186792 5.848047 7.148631 6.989752 3.889613 4.456368 3.287341 3.912790 4.863666 2.706907 6.266220 1.089702 6.620931 6.093209 2.452173 8.173470 7.930666 4.093684 4.913470 5.543397 3.945853 2.232574 6.879783 6.436614 6.805738 1.787208 1.789356 0.000000 C14H16ClN5O5S 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 0 385.6982999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6697,2.4367,-.3531;2.0661,-1.5884,.5917;1.2249,1.2672,.572;2.7372,-2.811,.1474;1.7786,-1.4339,2.0226;1.2,-1.4662,-2.3029;-3.0763,-.5664,2.2641;.5343,-1.5227,-.1083;-.9855,-1.0698,-1.8301;-3.1925,-.4257,-1.7255;-1.9969,-.8886,.2672;-4.2396,-.1356,.388;2.9895,-.1909,-.0167;2.4964,1.1225,.1276;4.2603,-.4404,-.5349;3.3407,2.1814,-.2209;5.0769,.6235,-.8969;4.6135,1.9265,-.7253;.7631,2.5795,.9524;.3221,-1.3587,-1.4577;-.7173,2.5121,1.2101;-2.0961,-.7861,-1.0606;-4.2425,-.106,-.9497;-3.0882,-.5337,.9374;-5.5003,.2955,-1.6437;-1.8778,-1.0388,2.9341;4.6029,-1.4604,-.645;3.0119,3.2038,-.1057;-.2414,-1.2643,.5219;6.0645,.4349,-1.2979;5.2462,2.7654,-.9907;1.2746,2.8789,1.873;.9745,3.3077,.1685;-1.1087,-.9651,-2.8314;-1.0441,3.4157,1.7196;-.9974,1.6334,1.7858;-5.9374,-.5837,-2.1284;-6.2232,.7075,-.9417;-5.2831,1.0253,-2.4264;-2.1056,-.9626,3.9943;-1.6791,-2.0752,2.6604;-1.0234,-.4105,2.6835; 0.3122299 0.1316883 0.1217694 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= 701 701 701 701 701 MxSgAt= 42 MxSgA2= 42. 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= 684 RedAO= T EigKep= 2.78D-06 NBF= 684 NBsUse= 682 1.00D-06 EigRej= 9.98D-07 NBFU= 682 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= 700 700 700 700 700 MxSgAt= 42 MxSgA2= 42. 1 -1.32529379e-01 3.64587229e+00 -6.93878762e-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 17 16 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007425593 -0.006776221 0.004076909 -0.002954110 -0.000825762 0.008218089 0.008359033 0.000318313 -0.005081844 -0.006040794 -0.010376144 -0.011021500 0.004715783 0.013550084 -0.009864287 -0.012486409 -0.011514097 0.005957101 0.007375277 0.009466924 -0.004836240 0.005720136 0.003464326 -0.004128738 -0.001220155 -0.005368795 0.003153138 -0.000389477 -0.009199177 0.008194001 -0.007748450 0.003317137 -0.007082274 0.010785293 0.006413949 -0.001085210 -0.003585652 -0.000590270 0.000784961 -0.005482199 -0.002194825 0.001920577 -0.003470268 -0.003741528 -0.003113259 -0.000132898 0.003923433 0.004581397 -0.003976329 -0.002430765 0.000473709 -0.003176807 0.001157817 0.003695603 0.001508556 0.007529813 0.006751123 0.006486408 0.003292331 -0.000859866 -0.003227203 0.009264157 -0.002999683 -0.001822988 -0.001644618 -0.000585632 0.008222093 -0.003151789 0.005458666 -0.001307005 -0.002561997 0.001117062 0.003805335 -0.000688869 0.002437126 -0.009527832 0.005445896 -0.006847252 0.001393594 -0.000453357 -0.001257942 0.000956378 0.000207841 -0.000508619 0.001151219 0.000954129 0.000000001 -0.001235957 -0.000672521 0.000083988 -0.000926959 0.000493706 0.001210190 -0.001038221 0.000276542 -0.001271669 -0.000130951 -0.001655596 0.000072867 -0.000975299 -0.000936779 0.000748654 0.000737310 0.000060741 0.001017039 0.000096201 -0.001896980 -0.001030365 0.000110862 -0.001942798 -0.001308522 0.000979867 0.001658101 -0.000571102 -0.001247587 -0.000286126 0.001783796 0.001553120 0.000997704 -0.000223375 0.000754740 -0.001931200 0.000168166 -0.000033249 -0.000952730 0.001773216 0.013550084 0.004614416 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2051.84392181085 -2051.84393424023 -0.000012429379 -2051.84393415925 0.000000080978 -2051.84393440600 -0.000000246749 -2051.84393440909 -0.000000003091 -2051.84393441102 -0.000000001931 -2051.84393441131 -0.000000000286 -2051.84393441111 0.000000000192 -2051.84393441112 -0.000000000010 -2051.84393441 9 2.045522608948e+03 -1.070611009168e+04 3.669422083743e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599308 LenY= 11323094498 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) PT172367.500S 2022-03-29T02:41:31.000 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 Cl S O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.036567 0.988291 -0.009630 -0.130096 -0.346993 -0.354299 -0.160612 -0.572806 -0.402534 -0.058343 -0.263994 -0.135439 -0.295021 0.168150 -0.100357 -0.023902 -0.507113 -0.483590 -0.026541 0.281538 -0.736967 0.172818 -0.120699 0.255371 -0.612147 -0.263085 0.194913 0.189128 0.494134 0.171134 0.179178 0.212607 0.209253 0.412334 0.248710 0.257760 0.195359 0.177017 0.181776 0.190981 0.193096 0.194053 -0.00000 -101.54318 -89.09995 -19.18694 -19.17753 -19.14546 -19.14451 -19.12815 -14.38164 -14.37380 -14.33994 -14.32940 -14.32848 -10.34810 -10.32730 -10.31854 -10.27745 -10.27068 -10.24049 -10.23326 -10.22696 -10.22350 -10.20255 -10.19484 -10.18961 -10.18423 -10.16912 -9.45804 -8.16060 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0.55913 0.56018 0.56471 0.56878 0.57471 0.57966 0.58662 0.59295 0.60099 0.60949 0.61364 0.62304 0.62921 0.63271 0.63548 0.64926 0.65316 0.65808 0.66278 0.66936 0.67648 0.67956 0.68221 0.68876 0.69372 0.69435 0.70107 0.70404 0.70592 0.72112 0.72609 0.72658 0.73595 0.74249 0.74625 0.75237 0.75751 0.76475 0.77343 0.77692 0.78836 0.79206 0.79870 0.80361 0.81588 0.82279 0.82607 0.83907 0.84281 0.84860 0.85031 0.85920 0.86877 0.87190 0.88215 0.88331 0.88722 0.89987 0.90183 0.91057 0.91775 0.92266 0.93220 0.93664 0.94446 0.94848 0.95386 0.95615 0.96085 0.96542 0.97646 0.97979 0.98795 0.99218 0.99597 1.00483 1.00694 1.01501 1.01881 1.03299 1.03723 1.04614 1.05458 1.05772 1.06124 1.06562 1.07672 1.07885 1.08796 1.09516 1.10096 1.10169 1.11749 1.12083 1.13017 1.13430 1.13991 1.15547 1.16035 1.16570 1.17472 1.17749 1.18877 1.19815 1.20919 1.21337 1.22136 1.22826 1.24154 1.24536 1.24856 1.26438 1.27075 1.27791 1.29006 1.29521 1.29909 1.31189 1.31406 1.32653 1.33142 1.34298 1.35743 1.36855 1.38253 1.38608 1.39472 1.40778 1.41505 1.44480 1.45030 1.46169 1.46720 1.47511 1.48826 1.49633 1.51001 1.52221 1.53274 1.53647 1.54496 1.55689 1.55797 1.57112 1.57377 1.57858 1.58990 1.59481 1.59943 1.60938 1.61130 1.61931 1.63077 1.63265 1.64493 1.65565 1.65819 1.67064 1.67972 1.68059 1.68512 1.69032 1.69858 1.70210 1.71290 1.72330 1.73241 1.73540 1.74702 1.74967 1.75510 1.76668 1.76775 1.77855 1.79407 1.80388 1.81765 1.82028 1.82831 1.84555 1.85212 1.85579 1.87121 1.87714 1.88680 1.90220 1.90625 1.91380 1.92011 1.92479 1.93904 1.94965 1.95931 1.97760 1.98221 1.99433 2.01407 2.02622 2.03454 2.04554 2.05107 2.06369 2.06711 2.07620 2.08565 2.10296 2.10890 2.12570 2.12790 2.13668 2.15489 2.17305 2.18076 2.18471 2.20822 2.22371 2.23678 2.24045 2.24965 2.26544 2.27783 2.28957 2.31470 2.31776 2.33931 2.34301 2.36884 2.38440 2.39222 2.40076 2.42047 2.42720 2.43535 2.44545 2.46411 2.46990 2.47998 2.51268 2.51994 2.52409 2.52777 2.53367 2.53851 2.54385 2.56374 2.56644 2.57084 2.57575 2.58002 2.58414 2.59563 2.60613 2.61431 2.63386 2.65311 2.66300 2.68152 2.69947 2.70622 2.71317 2.72154 2.73178 2.73424 2.74204 2.75683 2.76605 2.76867 2.77483 2.77892 2.79350 2.80303 2.81309 2.81733 2.82294 2.82661 2.83156 2.83691 2.84224 2.84910 2.85193 2.86061 2.86539 2.87268 2.88588 2.89887 2.90471 2.92558 2.93238 2.93879 2.93952 2.94822 2.95690 2.96582 2.97163 2.98515 3.00952 3.01714 3.03700 3.04609 3.06194 3.07288 3.08847 3.11115 3.12149 3.13473 3.15997 3.20158 3.20279 3.21855 3.22941 3.24211 3.25930 3.27136 3.29559 3.32637 3.33982 3.35183 3.36486 3.37848 3.39493 3.42047 3.46366 3.49716 3.53305 3.53875 3.54687 3.56701 3.60050 3.63641 3.66711 3.67113 3.70181 3.73972 3.74116 3.79310 3.79772 3.82318 3.84130 3.86305 3.87520 3.90887 3.93744 3.94777 3.97954 3.98963 4.00879 4.01948 4.03123 4.06154 4.08187 4.08500 4.11962 4.15667 4.21439 4.25629 4.37673 4.42438 4.47140 4.52660 4.68173 4.76264 4.83227 4.94501 4.99513 5.02804 5.03372 5.06529 5.08447 5.09077 5.09830 5.12421 5.15294 5.20653 5.29385 5.31159 5.31872 5.39125 5.47738 5.79326 5.79879 5.83525 8.19562 9.85109 17.37432 17.42934 17.56103 23.57722 23.81928 23.83531 23.84674 23.87194 23.88665 23.89641 23.92820 23.93877 23.94119 23.98382 24.03380 24.07918 24.17692 26.08490 26.24028 26.61125 35.52893 35.57682 35.63733 35.70835 35.71673 49.87794 49.92798 49.95292 49.97064 50.01684 189.30901 215.85861 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 Cl S O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.009497 0.749775 -0.008494 -0.150135 -0.343558 -0.348167 -0.169385 -0.447491 -0.375566 -0.045337 -0.215869 -0.119791 -0.293604 0.349599 -0.005476 -0.198003 -0.490559 -0.507049 -0.115565 0.203720 -0.537630 0.124894 -0.092280 0.159027 -0.557959 -0.249318 0.196275 0.188953 0.456495 0.174756 0.182098 0.217054 0.207422 0.406579 0.251940 0.252196 0.197960 0.179071 0.183417 0.193813 0.194596 0.192097 -0.00000 -4.20049554e-01 3.59222190e+00 6.61506524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0677 9.1305 1.6814 9.3452 -159.3881 -161.7661 -167.3934 29.8981 3.2905 5.0332 3.4611 1.0831 -4.5442 29.8981 3.2905 5.0332 97.4558 94.1690 42.5045 -11.4143 59.3306 -93.5278 -46.2290 18.8675 29.6676 -2.5237 -7618.6687 -2497.7225 -1750.5289 176.1273 132.8928 237.4644 60.7491 -12.3288 -12.6343 -1800.4899 -1763.3914 -708.6626 -41.0886 -35.4913 40.6717 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2051.8439344 2.943E-9 2.295E-5 2.7862575,2.9453607,-5.7316182,-15.2278359,-16.0335083,3.1352579 C01 [X(C14H16Cl1N5O5S1)] 0.4162179 2.6313827 2.5339058 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Gaussian 16 GINC-VELLON APULGAR Optimization triasulfuron CONF5 water EM64L-G16RevC.01 120 C1[X(C14H16ClN5O5S)] 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 0 385.6982999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5873,.9875,2.3041;-2.032,-.4589,-1.678;-1.2291,1.1706,.6804;-2.7145,-1.5085,-2.4365;-1.6576,.7744,-2.38;-1.3503,-2.7604,.1611;3.1919,1.27,-1.5937;-.548,-1.0515,-1.1422;.8555,-2.24,.306;3.0566,-1.8717,.8683;1.9938,-.4845,-.7319;4.2302,-.0406,-.0895;-3.0089,-.0869,-.2347;-2.524,.7818,.7649;-4.3064,-.5969,-.1915;-3.4015,1.1607,1.7857;-5.1572,-.2271,.8426;-4.7,.6587,1.8164;-.7607,2.2305,1.539;-.4226,-2.053,-.2073;.7337,2.3347,1.4025;2.0085,-1.4999,.1353;4.149,-1.1028,.7202;3.1203,.2181,-.7876;5.3559,-1.4808,1.511;2.0435,1.5843,-2.4249;-4.6426,-1.2718,-.9671;-3.0787,1.8417,2.5596;.2624,-.4243,-1.2671;-6.1655,-.6191,.8795;-5.3584,.966,2.6205;-1.2172,3.1719,1.2164;-1.0296,2.036,2.5779;.9145,-2.9917,.9844;1.0806,3.2639,1.8488;1.0601,2.2697,.3675;5.7726,-2.4087,1.1057;6.1162,-.703,1.4655;5.0812,-1.6732,2.5502;2.3362,2.475,-2.9753;1.8409,.7616,-3.111;1.1674,1.7891,-1.8101; Optimization triasulfuron CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 32 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/triasulfuron/water/CONF5/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 1 2 2 2 2 3 3 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 21 21 23 25 25 25 26 26 26 21 4 5 8 13 14 19 20 24 26 20 29 20 22 34 22 23 22 24 23 24 14 15 16 17 27 18 28 18 30 31 21 32 33 35 36 25 37 38 39 40 41 42 1.832 1.4638 1.4676 1.6854 1.7821 1.3546 1.4422 1.2234 1.3272 1.4521 1.3758 1.0323 1.39 1.3807 1.0142 1.3319 1.3441 1.3354 1.3288 1.338 1.3365 1.4104 1.3948 1.3984 1.3892 1.0817 1.3925 1.0802 1.3936 1.0825 1.0838 1.5042 1.0949 1.0906 1.0876 1.0872 1.4916 1.095 1.0886 1.092 1.0871 1.0902 1.0897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 8 14 24 2 2 20 20 20 22 22 22 23 2 2 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 21 21 32 6 6 8 1 1 1 19 19 35 9 9 10 10 10 12 7 7 11 23 23 23 37 37 38 7 7 7 40 40 41 2 2 2 2 2 2 3 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 8 13 8 13 13 19 26 20 29 29 22 34 34 23 24 24 14 15 15 13 16 16 17 27 27 18 28 28 18 30 30 17 31 31 21 32 33 32 33 33 8 9 9 19 35 36 35 36 36 10 11 11 12 25 25 11 12 12 37 38 39 38 39 39 40 41 42 41 42 42 118.2728 108.8564 108.2849 102.8774 110.5962 107.372 118.9639 118.4631 123.5186 116.0493 116.9353 130.5485 113.5932 115.5546 114.7877 114.83 114.7949 120.9437 117.3034 121.5373 117.4649 124.5821 117.9409 119.6994 119.6705 120.6289 120.2354 120.4193 119.3449 119.24 119.9633 120.794 121.3086 118.7305 119.9603 108.6346 108.7209 110.8504 109.1484 110.1082 109.3436 123.8133 120.5433 115.6395 111.5502 106.1227 106.537 109.8036 112.3682 110.2365 116.072 118.6001 125.3278 124.7596 117.0148 118.2223 119.3565 115.2085 125.4348 109.0511 111.2129 110.2243 108.9185 107.376 109.9638 104.7298 110.1131 110.7026 110.463 110.3715 110.3353 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 4 4 5 5 13 13 4 4 5 5 8 8 19 19 14 14 14 26 26 24 24 24 2 2 29 29 22 22 34 34 20 20 34 34 23 23 22 22 24 24 22 22 24 24 23 23 2 2 15 15 2 2 14 14 3 3 13 13 13 13 27 27 14 14 28 28 15 15 30 30 3 3 3 32 32 32 33 33 33 10 10 10 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 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 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 8 8 8 8 8 8 13 13 13 13 13 13 14 14 19 19 19 24 24 26 26 26 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 20 29 20 29 20 29 14 15 14 15 14 15 13 16 21 32 33 11 12 40 41 42 6 9 6 9 6 8 6 8 10 11 10 11 9 11 12 25 9 10 7 12 10 25 7 11 3 16 3 16 17 27 17 27 18 28 18 28 18 30 18 30 17 31 17 31 16 31 16 31 1 35 36 1 35 36 1 35 36 37 38 39 37 38 39 -67.1889 134.6044 166.5458 8.339 49.8263 -108.3805 172.7677 -12.4876 -56.1535 118.5912 55.379 -129.8763 169.3584 -11.9396 171.733 -69.5961 50.6236 -2.2181 177.6175 179.4087 -61.8251 60.4528 12.6323 -168.0856 170.6618 -10.0562 -173.3576 7.3349 -0.0716 -179.3791 173.9004 -6.0286 0.7208 -179.2082 -177.5597 2.3639 -0.2353 -179.563 176.7478 -3.174 -178.1997 1.9829 -0.778 178.5423 -179.9874 -0.1633 -8.9514 172.2583 176.5284 -2.2619 -173.4817 6.1226 1.2296 -179.166 -177.099 2.6581 1.5973 -178.6456 0.4913 179.8995 -179.1092 0.299 0.068 179.7943 -179.6917 0.0346 -1.1421 179.135 179.4548 -0.2681 -75.9852 166.6571 43.5821 165.6136 48.2559 -74.8191 45.5794 -71.7783 165.1467 70.3634 -169.506 -47.2775 -109.0099 11.1208 133.3493 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00359 0.00449 0.00486 0.00535 0.00585 0.00646 0.00927 0.01034 0.01178 0.01443 0.01588 0.01703 0.01817 0.01851 0.02064 0.02250 0.02392 0.02446 0.02706 0.02872 0.02960 0.03632 0.04021 0.04196 0.04617 0.04904 0.05133 0.05294 0.05544 0.06424 0.06609 0.06812 0.07357 0.08185 0.08325 0.10029 0.10495 0.10837 0.11214 0.11482 0.11526 0.11977 0.12150 0.12196 0.12263 0.12381 0.12542 0.13101 0.13608 0.14044 0.14412 0.14421 0.15158 0.16352 0.17523 0.18251 0.18636 0.18888 0.19031 0.19248 0.19746 0.19911 0.21171 0.21512 0.21846 0.22228 0.22824 0.23496 0.23906 0.24461 0.24657 0.25791 0.26456 0.27687 0.28642 0.29376 0.30953 0.31546 0.31869 0.32705 0.32879 0.33435 0.33563 0.33940 0.34096 0.34421 0.34659 0.34708 0.34896 0.35150 0.35605 0.35868 0.36073 0.36101 0.36502 0.36659 0.36679 0.37646 0.38300 0.38460 0.40977 0.41571 0.44090 0.44747 0.45683 0.45862 0.46033 0.49546 0.51228 0.53319 0.54320 0.54696 0.55619 0.56802 0.57717 0.66657 0.77885 1.13276 2.92555 Angle between quadratic step and forces= 85.62 degrees. 1 2 3 0.00931251 0.00016460 0.00000004 0.00016003 0.00000041 0.00000041 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.46202 2.76612 2.77343 3.18497 3.36761 2.55988 2.72545 2.31191 2.50798 2.74401 2.59982 1.95084 2.62663 2.60911 1.91659 2.51700 2.53991 2.52361 2.51114 2.52851 2.52556 2.66519 2.63588 2.64261 2.62519 2.04413 2.63152 2.04128 2.63348 2.04557 2.04804 2.84249 2.06900 2.06088 2.05536 2.05453 2.81876 2.06920 2.05716 2.06352 2.05441 2.06026 2.05924 2.06425 1.89990 1.88993 1.79555 1.93027 1.87400 2.07631 2.06757 2.15581 2.02544 2.04091 2.27850 1.98258 2.01681 2.00342 2.00416 2.00355 2.11087 2.04733 2.12123 2.05015 2.17437 2.05846 2.08915 2.08864 2.10537 2.09850 2.10171 2.08296 2.08113 2.09375 2.10825 2.11724 2.07224 2.09370 1.89603 1.89754 1.93470 1.90500 1.92175 1.90841 2.16095 2.10388 2.01829 1.94692 1.85219 1.85942 1.91643 1.96119 1.92399 2.02584 2.06996 2.18738 2.17747 2.04229 2.06337 2.08316 2.01077 2.18925 1.90330 1.94103 1.92378 1.90099 1.87407 1.91923 1.82788 1.92184 1.93213 1.92794 1.92635 1.92571 -1.17267 2.34929 2.90677 0.14554 0.86963 -1.89160 3.01537 -0.21795 -0.98006 2.06981 0.96655 -2.26677 2.95586 -0.20839 2.99731 -1.21468 0.88355 -0.03871 3.10001 3.13127 -1.07905 1.05510 0.22048 -2.93365 2.97861 -0.17551 -3.02566 0.12802 -0.00125 -3.13076 3.03513 -0.10522 0.01258 -3.12777 -3.09900 0.04126 -0.00411 -3.13397 3.08483 -0.05540 -3.11017 0.03461 -0.01358 3.11615 -3.14137 -0.00285 -0.15623 3.00647 3.08100 -0.03948 -3.02783 0.10686 0.02146 -3.12704 -3.09096 0.04639 0.02788 -3.11795 0.00857 3.13984 -3.12604 0.00522 0.00119 3.13800 -3.13621 0.00060 -0.01993 3.12650 3.13208 -0.00468 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-3.09849 0.04171 -0.00386 -3.13653 3.08369 -0.05648 -3.10949 0.03573 -0.01379 3.11877 -3.14147 -0.00338 -0.15770 3.00518 3.08174 -0.03857 -3.02711 0.10811 0.02008 -3.12789 -3.09101 0.04675 0.02765 -3.11778 0.00972 3.14045 -3.12543 0.00530 0.00122 3.13803 -3.13658 0.00024 -0.02042 3.12601 3.13212 -0.00463 -1.32731 2.90783 0.75986 2.88928 0.84124 -1.30674 0.79430 -1.25374 2.88147 1.18924 -2.99331 -0.86305 -1.94402 0.15661 2.28687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000020 0.075689 0.009314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.036236e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 684 A 684 1095 710 104 104 2939.3683185832 42 42 42 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 -0.0550851590 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.572195 0.000000 3.256086 2.976976 0.000000 6.870886 1.463766 4.370246 0.000000 5.702264 1.467634 3.115566 2.516289 0.000000 5.221969 3.023912 3.967024 3.189966 4.364207 0.000000 4.224555 5.503242 4.972560 6.581512 4.937783 6.320974 0.000000 4.538075 1.685416 2.953567 2.564748 2.469236 2.294067 4.424901 0.000000 3.865876 3.930172 4.014704 4.560827 4.755696 2.270910 4.624711 2.340850 0.000000 3.520759 5.862918 5.259117 6.660273 6.306890 4.550865 3.993729 4.208066 2.301483 0.000000 3.398428 4.135568 3.888557 5.111002 4.199238 4.142455 2.292677 2.636353 2.335576 2.369506 0.000000 3.710914 6.474091 5.644775 7.476111 6.370004 6.213012 2.249093 4.996095 4.047534 2.376441 2.368811 0.000000 5.359580 1.782060 2.363562 2.637263 2.677646 3.171013 6.491322 2.794622 4.456603 6.418115 5.042987 7.240659 0.000000 4.394782 2.783802 1.354632 3.940905 3.262094 3.780138 6.202612 3.301922 4.556585 6.180187 4.924842 6.857477 1.410360 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10.348236 8.884796 6.273189 11.418908 10.768331 8.057583 7.148493 4.642399 6.393144 6.039860 1.762245 1.785823 0.000000 5.535853 5.419608 5.270407 6.455097 4.381444 7.129970 2.023151 4.910667 5.932188 5.846873 3.729423 4.271252 6.530222 6.362215 7.830114 7.570702 8.833374 8.704488 5.479951 5.981244 4.664042 5.057991 5.453749 3.239515 6.700302 1.087145 8.171591 7.769056 3.952734 9.834213 9.633197 5.539240 6.508408 6.898162 5.046874 3.584006 7.232845 6.641417 7.434680 0.000000 5.425749 4.306164 4.895642 5.134278 3.574137 5.770205 2.094255 3.587541 4.653712 4.924121 2.690038 3.934698 5.702070 5.837456 6.939689 7.184703 8.098286 8.189890 5.527108 4.634332 4.906364 3.959955 4.845737 2.707492 6.224678 1.090241 7.125136 7.584578 2.701467 9.051717 9.204549 5.821353 6.498262 5.631840 5.607047 3.870918 6.579491 6.431717 6.962573 1.788642 0.000000 4.212538 3.912536 3.511218 5.131917 3.055414 5.560848 2.101121 3.384957 4.561732 4.913709 2.648536 3.960934 4.841789 4.612175 6.186792 5.848047 7.148631 6.989752 3.889613 4.456368 3.287341 3.912790 4.863666 2.706907 6.266220 1.089702 6.620931 6.093209 2.452173 8.173470 7.930666 4.093684 4.913470 5.543397 3.945853 2.232574 6.879783 6.436614 6.805738 1.787208 1.789356 0.000000 C14H16ClN5O5S 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 0 385.6982999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6697,2.4367,-.3531;2.0661,-1.5884,.5917;1.2249,1.2672,.572;2.7372,-2.811,.1474;1.7786,-1.4339,2.0226;1.2,-1.4662,-2.3029;-3.0763,-.5664,2.2641;.5343,-1.5227,-.1083;-.9855,-1.0698,-1.8301;-3.1925,-.4257,-1.7255;-1.9969,-.8886,.2672;-4.2396,-.1356,.388;2.9895,-.1909,-.0167;2.4964,1.1225,.1276;4.2603,-.4404,-.5349;3.3407,2.1814,-.2209;5.0769,.6235,-.8969;4.6135,1.9265,-.7253;.7631,2.5795,.9524;.3221,-1.3587,-1.4577;-.7173,2.5121,1.2101;-2.0961,-.7861,-1.0606;-4.2425,-.106,-.9497;-3.0882,-.5337,.9374;-5.5003,.2955,-1.6437;-1.8778,-1.0388,2.9341;4.6029,-1.4604,-.645;3.0119,3.2038,-.1057;-.2414,-1.2643,.5219;6.0645,.4349,-1.2979;5.2462,2.7654,-.9907;1.2746,2.8789,1.873;.9745,3.3077,.1685;-1.1087,-.9651,-2.8314;-1.0441,3.4157,1.7196;-.9974,1.6334,1.7858;-5.9374,-.5837,-2.1284;-6.2232,.7075,-.9417;-5.2831,1.0253,-2.4264;-2.1056,-.9626,3.9943;-1.6791,-2.0752,2.6604;-1.0234,-.4105,2.6835; 0.3122299 0.1316883 0.1217694 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= 684 RedAO= T EigKep= 2.78D-06 NBF= 684 NBsUse= 682 1.00D-06 EigRej= 9.98D-07 NBFU= 682 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= 700 700 700 700 700 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2051.84393441126 -2051.84393441 1 2.045522606347e+03 -1.070611008838e+04 3.669422083047e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599308 LenY= 11323094498 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13021 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= 780000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.01D-14 1.00D-09 XBig12= 2.92D+02 6.89D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.01D-14 1.00D-09 XBig12= 4.91D+01 1.39D+00. 126 vectors produced by pass 2 Test12= 6.01D-14 1.00D-09 XBig12= 3.44D-01 5.35D-02. 126 vectors produced by pass 3 Test12= 6.01D-14 1.00D-09 XBig12= 1.78D-03 3.71D-03. 126 vectors produced by pass 4 Test12= 6.01D-14 1.00D-09 XBig12= 5.55D-06 1.31D-04. 118 vectors produced by pass 5 Test12= 6.01D-14 1.00D-09 XBig12= 1.11D-08 6.35D-06. 60 vectors produced by pass 6 Test12= 6.01D-14 1.00D-09 XBig12= 1.60D-11 2.65D-07. 3 vectors produced by pass 7 Test12= 6.01D-14 1.00D-09 XBig12= 2.16D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.36D-14 Solved reduced A of dimension 811 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 361.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 427.930 -23.554 313.633 -25.771 -2.351 342.446 428.170 -27.210 333.403 -35.054 -0.273 370.708 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT55547S 2022-03-29T04:37:27.000 -101.54318 -89.09995 -19.18694 -19.17753 -19.14546 -19.14451 -19.12815 -14.38164 -14.37380 -14.33994 -14.32940 -14.32848 -10.34810 -10.32730 -10.31854 -10.27745 -10.27068 -10.24049 -10.23326 -10.22696 -10.22350 -10.20255 -10.19484 -10.18961 -10.18422 -10.16912 -9.45804 -8.16060 -7.22223 -7.21298 -7.21282 -6.12394 -6.12298 -6.12134 -1.15199 -1.11959 -1.09510 -1.09372 -1.04545 -1.03737 -0.98029 -0.94860 -0.92467 -0.90041 -0.88592 -0.85925 -0.79855 -0.77920 -0.77010 -0.74438 -0.73700 -0.72209 -0.69887 -0.66147 -0.65538 -0.63643 -0.60914 -0.60530 -0.60409 -0.58128 -0.57172 -0.55447 -0.53732 -0.52713 -0.51767 -0.51162 -0.50450 -0.50081 -0.48665 -0.48357 -0.47804 -0.47083 -0.45894 -0.45646 -0.45251 -0.43911 -0.43413 -0.43062 -0.42480 -0.41897 -0.40337 -0.39972 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1.90625 1.91380 1.92011 1.92479 1.93904 1.94965 1.95931 1.97760 1.98221 1.99433 2.01407 2.02622 2.03454 2.04554 2.05107 2.06369 2.06711 2.07620 2.08565 2.10296 2.10890 2.12570 2.12790 2.13668 2.15489 2.17305 2.18076 2.18471 2.20822 2.22371 2.23678 2.24045 2.24965 2.26544 2.27783 2.28957 2.31470 2.31776 2.33931 2.34301 2.36884 2.38440 2.39222 2.40076 2.42047 2.42720 2.43535 2.44545 2.46411 2.46990 2.47998 2.51268 2.51994 2.52409 2.52777 2.53367 2.53851 2.54385 2.56374 2.56644 2.57084 2.57575 2.58002 2.58414 2.59563 2.60613 2.61431 2.63386 2.65311 2.66300 2.68152 2.69947 2.70622 2.71317 2.72154 2.73178 2.73424 2.74204 2.75683 2.76605 2.76867 2.77483 2.77892 2.79350 2.80303 2.81309 2.81733 2.82294 2.82661 2.83156 2.83691 2.84224 2.84910 2.85193 2.86061 2.86539 2.87268 2.88588 2.89887 2.90471 2.92558 2.93238 2.93879 2.93952 2.94822 2.95690 2.96582 2.97163 2.98515 3.00952 3.01714 3.03700 3.04609 3.06194 3.07288 3.08847 3.11115 3.12149 3.13473 3.15997 3.20158 3.20279 3.21855 3.22941 3.24211 3.25930 3.27136 3.29559 3.32637 3.33982 3.35183 3.36486 3.37848 3.39493 3.42047 3.46366 3.49716 3.53305 3.53875 3.54687 3.56701 3.60050 3.63641 3.66711 3.67113 3.70181 3.73972 3.74116 3.79310 3.79772 3.82318 3.84130 3.86305 3.87520 3.90887 3.93744 3.94777 3.97954 3.98963 4.00879 4.01948 4.03123 4.06154 4.08187 4.08500 4.11962 4.15667 4.21439 4.25629 4.37673 4.42438 4.47140 4.52660 4.68173 4.76264 4.83227 4.94501 4.99513 5.02804 5.03372 5.06529 5.08447 5.09077 5.09830 5.12421 5.15294 5.20653 5.29385 5.31159 5.31872 5.39125 5.47738 5.79326 5.79879 5.83525 8.19562 9.85109 17.37432 17.42934 17.56103 23.57722 23.81928 23.83531 23.84674 23.87194 23.88665 23.89641 23.92820 23.93877 23.94119 23.98382 24.03380 24.07918 24.17692 26.08490 26.24028 26.61125 35.52893 35.57682 35.63733 35.70835 35.71673 49.87794 49.92798 49.95292 49.97064 50.01684 189.30901 215.85861 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 Cl S O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.009497 0.749775 -0.008494 -0.150135 -0.343558 -0.348167 -0.169385 -0.447491 -0.375566 -0.045337 -0.215869 -0.119791 -0.293604 0.349599 -0.005476 -0.198003 -0.490558 -0.507048 -0.115565 0.203720 -0.537630 0.124895 -0.092280 0.159027 -0.557959 -0.249318 0.196275 0.188953 0.456495 0.174755 0.182098 0.217054 0.207422 0.406579 0.251940 0.252196 0.197960 0.179071 0.183417 0.193813 0.194596 0.192097 -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 Cl S O O O O O N N N N N C C C C C C C C C C C C C C 0.009497 0.749775 -0.008494 -0.150135 -0.343558 -0.348167 -0.169385 0.009004 0.031013 -0.045337 -0.215869 -0.119791 -0.293604 0.349599 0.190799 -0.009050 -0.315803 -0.324950 0.308911 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triasulfuron CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 32 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 684 A 684 1095 710 104 104 2939.3683185832 42 42 42 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 -0.0550851590 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.572195 0.000000 3.256086 2.976976 0.000000 6.870886 1.463766 4.370246 0.000000 5.702264 1.467634 3.115566 2.516289 0.000000 5.221969 3.023912 3.967024 3.189966 4.364207 0.000000 4.224555 5.503242 4.972560 6.581512 4.937783 6.320974 0.000000 4.538075 1.685416 2.953567 2.564748 2.469236 2.294067 4.424901 0.000000 3.865876 3.930172 4.014704 4.560827 4.755696 2.270910 4.624711 2.340850 0.000000 3.520759 5.862918 5.259117 6.660273 6.306890 4.550865 3.993729 4.208066 2.301483 0.000000 3.398428 4.135568 3.888557 5.111002 4.199238 4.142455 2.292677 2.636353 2.335576 2.369506 0.000000 3.710914 6.474091 5.644775 7.476111 6.370004 6.213012 2.249093 4.996095 4.047534 2.376441 2.368811 0.000000 5.359580 1.782060 2.363562 2.637263 2.677646 3.171013 6.491322 2.794622 4.456603 6.418115 5.042987 7.240659 0.000000 4.394782 2.783802 1.354632 3.940905 3.262094 3.780138 6.202612 3.301922 4.556585 6.180187 4.924842 6.857477 1.410360 0.000000 6.593512 2.720613 3.654339 2.899140 3.699487 3.680176 7.853408 3.903371 5.439852 7.547319 6.324318 8.555304 1.394848 2.447991 0.000000 5.018643 4.061548 2.437408 5.042156 4.532477 4.714033 7.409744 4.648544 5.645876 7.193343 6.176870 7.949940 2.406845 1.398408 2.795976 0.000000 7.007118 4.021675 4.172500 4.284931 4.861578 4.623268 8.825167 5.085641 6.363289 8.376853 7.326761 9.435362 2.407390 2.820938 1.389191 2.428599 0.000000 6.314772 4.536359 3.687788 5.169718 5.184554 5.064689 8.618835 5.377507 6.445687 8.213823 7.253103 9.158033 2.761009 2.419895 2.400667 1.392540 1.393577 0.000000 2.764651 4.381675 1.442245 5.796761 4.275951 5.211107 5.134090 4.243323 4.910976 5.643554 4.485002 5.720003 3.683905 2.409834 4.854011 2.859924 5.084721 4.250411 0.000000 4.426288 2.700778 3.439503 3.243204 3.773545 1.223410 5.101853 1.375765 1.389952 3.646197 2.928196 5.070710 3.248851 3.660210 4.147798 4.813927 5.181927 5.453897 4.638166 0.000000 1.832024 4.994318 2.393535 6.434124 4.739231 5.643035 4.019107 4.425417 4.705829 4.834778 3.753820 4.482565 4.748829 3.664739 6.044637 4.315613 6.448148 5.701335 1.504180 4.814596 0.000000 3.326927 4.549441 4.232098 5.377804 4.993923 3.587553 3.473097 2.892841 1.380682 1.331941 1.335436 2.667615 5.225626 5.113281 6.387463 6.250616 7.312091 7.244943 4.853306 2.516627 4.234968 0.000000 3.666112 6.661158 5.838987 7.565517 6.844818 5.770803 3.449651 5.052987 3.508875 1.344061 2.671292 1.338029 7.292388 6.934131 8.519434 7.954139 9.348083 9.088961 5.990495 4.760545 4.893463 2.254259 0.000000 3.535600 5.272366 4.688232 6.304394 5.066926 5.455058 1.327168 3.897941 3.516800 2.667078 1.328840 1.336467 6.161611 5.880980 7.495043 7.074165 8.448219 8.254220 4.952242 4.248165 3.869394 2.244904 2.253072 0.000000 4.574236 8.111459 7.147161 8.984174 8.331578 6.959337 4.678563 6.486889 4.720429 2.419239 4.162598 2.429589 8.657940 8.232148 9.850874 9.151198 10.608639 10.285500 7.154482 6.055692 5.994514 3.619160 1.491625 3.628742 0.000000 4.788287 4.619827 4.530362 5.674925 3.788995 6.089495 1.452067 3.912624 4.847155 4.880114 2.673702 3.588341 5.754691 5.628603 7.075853 6.896125 8.112206 8.020030 4.898347 4.922345 4.114340 4.008551 4.641671 2.388890 5.988180 0.000000 7.390379 2.825125 4.509076 2.435681 3.884984 3.785327 8.260318 4.104313 5.726030 7.937691 6.687082 9.000716 2.146965 3.421382 1.081708 3.877573 2.152004 3.387949 5.797974 4.358465 6.893939 6.745701 8.953675 7.906654 10.303183 7.415318 0.000000 4.750475 4.934193 2.720835 6.026387 5.249627 5.469916 7.543021 5.336553 6.100574 7.368354 6.478860 7.998812 3.396004 2.156859 3.875900 1.080200 3.398256 2.140172 2.562467 5.466245 4.014535 6.551590 8.018332 7.229650 9.125866 7.151866 4.957559 0.000000 4.062315 2.331204 2.925971 3.377140 2.522246 3.177761 3.399860 1.032342 2.474551 3.802966 1.813206 4.156598 3.446888 3.653493 4.696920 5.025560 5.819100 5.941966 3.996162 2.060381 3.867949 2.484462 4.417614 2.968195 5.897288 2.923562 4.986759 5.562570 0.000000 8.044708 4.863353 5.254601 4.867825 5.734711 5.318647 9.861338 5.985891 7.228440 9.306816 8.317974 10.456769 3.389554 3.903381 2.145618 3.410123 1.082469 2.158324 6.145544 6.018162 7.523116 8.254911 10.327076 9.471347 11.570841 9.119327 2.480944 4.290291 6.779695 0.000000 6.953013 5.619013 4.567004 6.219865 6.224009 6.000042 9.537302 6.431888 7.365335 9.051868 8.209630 10.014951 3.844705 3.392852 3.384810 2.136506 2.150615 1.083777 4.889618 6.440017 6.361686 8.156502 9.913766 9.168636 11.046036 8.979312 4.288512 2.442885 6.974326 2.489009 0.000000 3.717528 4.714259 2.071818 6.122986 4.344641 6.026874 5.563611 4.883394 5.866279 6.620025 5.241694 6.457530 3.991895 2.761117 5.072355 3.023178 5.216881 4.336553 1.094866 5.473358 2.131124 5.779230 6.878617 5.617367 8.058541 5.139248 6.020529 2.653058 4.614069 6.242605 4.897660 0.000000 2.832390 5.034119 2.095010 6.367580 5.154285 5.380440 5.984078 4.858342 5.196050 5.906773 5.142776 6.252368 4.041666 2.663261 5.033797 2.649426 5.016963 3.993579 1.090569 4.984551 2.140053 5.262942 6.334086 5.643804 7.367509 5.888615 6.046685 2.058421 4.744099 6.025927 4.459349 1.782996 0.000000 4.246001 4.710090 4.691676 5.203028 5.667233 2.420795 5.476751 3.228836 1.014214 2.420027 3.224353 4.566816 5.031547 5.109802 5.863005 6.042507 6.672913 6.748308 5.512246 2.022138 5.345788 2.035440 3.754976 4.278813 4.720854 5.817005 6.135781 6.464415 3.476484 7.467690 7.595376 6.525886 5.621036 0.000000 2.376123 5.998866 3.328918 7.452662 5.619446 6.711914 4.503704 5.497347 5.720479 5.589333 4.641570 4.959475 5.682671 4.508723 6.934591 4.951397 7.218698 6.340631 2.134031 5.895488 1.087647 5.146936 5.454973 4.515253 6.395640 4.691745 7.826686 4.452873 4.897054 8.277888 6.880225 2.385059 2.547996 6.317205 0.000000 2.381638 4.603369 2.558598 6.031994 4.143778 5.581615 3.064286 3.986898 4.514748 4.624701 3.108987 3.949112 4.740562 3.900968 6.109796 4.811122 6.716740 6.154167 2.165474 4.605923 1.087210 3.893988 4.586827 3.128487 5.816116 3.038803 6.844305 4.703052 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7.148631 6.989752 3.889613 4.456368 3.287341 3.912790 4.863666 2.706907 6.266220 1.089702 6.620931 6.093209 2.452173 8.173470 7.930666 4.093684 4.913470 5.543397 3.945853 2.232574 6.879783 6.436614 6.805738 1.787208 1.789356 0.000000 C14H16ClN5O5S 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 0 385.6982999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6697,2.4367,-.3531;2.0661,-1.5884,.5917;1.2249,1.2672,.572;2.7372,-2.811,.1474;1.7786,-1.4339,2.0226;1.2,-1.4662,-2.3029;-3.0763,-.5664,2.2641;.5343,-1.5227,-.1083;-.9855,-1.0698,-1.8301;-3.1925,-.4257,-1.7255;-1.9969,-.8886,.2672;-4.2396,-.1356,.388;2.9895,-.1909,-.0167;2.4964,1.1225,.1276;4.2603,-.4404,-.5349;3.3407,2.1814,-.2209;5.0769,.6235,-.8969;4.6135,1.9265,-.7253;.7631,2.5795,.9524;.3221,-1.3587,-1.4577;-.7173,2.5121,1.2101;-2.0961,-.7861,-1.0606;-4.2425,-.106,-.9497;-3.0882,-.5337,.9374;-5.5003,.2955,-1.6437;-1.8778,-1.0388,2.9341;4.6029,-1.4604,-.645;3.0119,3.2038,-.1057;-.2414,-1.2643,.5219;6.0645,.4349,-1.2979;5.2462,2.7654,-.9907;1.2746,2.8789,1.873;.9745,3.3077,.1685;-1.1087,-.9651,-2.8314;-1.0441,3.4157,1.7196;-.9974,1.6334,1.7858;-5.9374,-.5837,-2.1284;-6.2232,.7075,-.9417;-5.2831,1.0253,-2.4264;-2.1056,-.9626,3.9943;-1.6791,-2.0752,2.6604;-1.0234,-.4105,2.6835; 0.3122299 0.1316883 0.1217694 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= 684 RedAO= T EigKep= 2.78D-06 NBF= 684 NBsUse= 682 1.00D-06 EigRej= 9.98D-07 NBFU= 682 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= 700 700 700 700 700 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2051.84393441127 -2051.84393441 1 2.045522608778e+03 -1.070611008694e+04 3.669422079169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599308 LenY= 11323094498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.36243 0.36599 0.37060 0.37431 0.37675 0.38133 0.38353 0.38768 0.38971 0.39610 0.40036 0.40795 0.41446 0.41886 0.42076 0.43018 0.43651 0.44314 0.44910 0.45106 0.45676 0.45823 0.46870 0.47054 0.48041 0.48532 0.48850 0.49408 0.49843 0.50641 0.51184 0.51573 0.51915 0.52521 0.52936 0.53774 0.54056 0.54713 0.54956 0.55913 0.56018 0.56471 0.56878 0.57471 0.57966 0.58662 0.59295 0.60099 0.60949 0.61364 0.62304 0.62921 0.63271 0.63548 0.64926 0.65316 0.65808 0.66278 0.66936 0.67648 0.67956 0.68221 0.68876 0.69372 0.69435 0.70107 0.70404 0.70592 0.72112 0.72609 0.72658 0.73595 0.74249 0.74625 0.75237 0.75751 0.76475 0.77343 0.77692 0.78836 0.79206 0.79870 0.80361 0.81588 0.82279 0.82607 0.83907 0.84281 0.84860 0.85031 0.85920 0.86877 0.87190 0.88215 0.88331 0.88722 0.89987 0.90183 0.91057 0.91775 0.92266 0.93220 0.93664 0.94446 0.94848 0.95386 0.95615 0.96085 0.96542 0.97646 0.97979 0.98795 0.99218 0.99597 1.00483 1.00694 1.01501 1.01881 1.03299 1.03723 1.04614 1.05458 1.05772 1.06124 1.06562 1.07672 1.07885 1.08796 1.09516 1.10096 1.10169 1.11749 1.12083 1.13017 1.13430 1.13991 1.15547 1.16035 1.16570 1.17472 1.17749 1.18877 1.19815 1.20919 1.21337 1.22136 1.22826 1.24154 1.24536 1.24856 1.26438 1.27075 1.27791 1.29006 1.29521 1.29909 1.31189 1.31406 1.32653 1.33142 1.34298 1.35743 1.36855 1.38253 1.38608 1.39472 1.40778 1.41505 1.44480 1.45030 1.46169 1.46720 1.47511 1.48826 1.49633 1.51001 1.52221 1.53274 1.53647 1.54496 1.55689 1.55797 1.57112 1.57377 1.57858 1.58990 1.59481 1.59943 1.60938 1.61130 1.61931 1.63077 1.63265 1.64493 1.65565 1.65819 1.67064 1.67972 1.68059 1.68512 1.69032 1.69858 1.70210 1.71290 1.72330 1.73241 1.73540 1.74702 1.74967 1.75510 1.76668 1.76775 1.77855 1.79407 1.80388 1.81765 1.82028 1.82831 1.84555 1.85212 1.85579 1.87121 1.87714 1.88680 1.90220 1.90625 1.91380 1.92011 1.92479 1.93904 1.94965 1.95931 1.97760 1.98221 1.99433 2.01407 2.02622 2.03454 2.04554 2.05107 2.06369 2.06711 2.07620 2.08565 2.10296 2.10890 2.12570 2.12790 2.13668 2.15489 2.17305 2.18076 2.18471 2.20822 2.22371 2.23678 2.24045 2.24965 2.26544 2.27783 2.28957 2.31470 2.31776 2.33931 2.34301 2.36884 2.38440 2.39222 2.40076 2.42047 2.42720 2.43535 2.44545 2.46411 2.46990 2.47998 2.51268 2.51994 2.52409 2.52777 2.53367 2.53851 2.54385 2.56374 2.56644 2.57084 2.57575 2.58002 2.58414 2.59563 2.60613 2.61431 2.63386 2.65311 2.66300 2.68152 2.69947 2.70622 2.71317 2.72154 2.73178 2.73424 2.74204 2.75683 2.76605 2.76867 2.77483 2.77892 2.79350 2.80303 2.81309 2.81733 2.82294 2.82661 2.83156 2.83691 2.84224 2.84910 2.85193 2.86061 2.86539 2.87268 2.88588 2.89887 2.90471 2.92558 2.93238 2.93879 2.93952 2.94822 2.95690 2.96582 2.97163 2.98515 3.00952 3.01714 3.03700 3.04609 3.06194 3.07288 3.08847 3.11115 3.12149 3.13473 3.15997 3.20158 3.20279 3.21855 3.22941 3.24211 3.25930 3.27136 3.29559 3.32637 3.33982 3.35183 3.36486 3.37848 3.39493 3.42047 3.46366 3.49716 3.53305 3.53875 3.54687 3.56701 3.60050 3.63641 3.66711 3.67113 3.70181 3.73972 3.74116 3.79310 3.79772 3.82318 3.84130 3.86305 3.87520 3.90887 3.93744 3.94777 3.97954 3.98963 4.00879 4.01948 4.03123 4.06154 4.08187 4.08500 4.11962 4.15667 4.21439 4.25629 4.37673 4.42438 4.47140 4.52660 4.68173 4.76264 4.83227 4.94501 4.99513 5.02804 5.03372 5.06529 5.08447 5.09077 5.09830 5.12421 5.15294 5.20653 5.29385 5.31159 5.31872 5.39125 5.47738 5.79326 5.79879 5.83525 8.19562 9.85109 17.37432 17.42934 17.56103 23.57722 23.81928 23.83531 23.84674 23.87194 23.88665 23.89641 23.92820 23.93877 23.94119 23.98382 24.03380 24.07918 24.17692 26.08490 26.24028 26.61125 35.52893 35.57682 35.63733 35.70835 35.71673 49.87794 49.92798 49.95292 49.97064 50.01684 189.30901 215.85861 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 Cl S O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.009497 0.749775 -0.008494 -0.150135 -0.343558 -0.348166 -0.169385 -0.447491 -0.375566 -0.045337 -0.215869 -0.119791 -0.293603 0.349599 -0.005476 -0.198003 -0.490559 -0.507049 -0.115565 0.203720 -0.537630 0.124894 -0.092280 0.159027 -0.557959 -0.249318 0.196275 0.188953 0.456495 0.174756 0.182098 0.217054 0.207422 0.406579 0.251940 0.252196 0.197960 0.179071 0.183417 0.193813 0.194596 0.192097 -0.00000 -1.0677 9.1305 1.6814 9.3452 -159.3881 -161.7661 -167.3934 29.8981 3.2905 5.0332 3.4611 1.0831 -4.5442 29.8981 3.2905 5.0332 97.4557 94.1690 42.5045 -11.4143 59.3306 -93.5278 -46.2290 18.8675 29.6676 -2.5237 -7618.6689 -2497.7225 -1750.5289 176.1272 132.8928 237.4644 60.7491 -12.3288 -12.6343 -1800.4899 -1763.3914 -708.6626 -41.0886 -35.4913 40.6717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-03-29T00:00:00.000 0 Wavefunction triasulfuron CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.8439344 RMSD=4.591e-09 Dipole=0.4162179,2.6313824,2.5339057 Quadrupole=2.7862592,2.9453625,-5.7316217,-15.2278303,-16.0335053,3.1352569 PG=C01 [X(C14H16Cl1N5O5S1)] 0 1.5873301776 0.9875452819 2.304095523 0 -2.032019981 -0.4589409187 -1.6780318929 0 -1.2290920019 1.1706094068 0.6804122928 0 -2.7145275099 -1.5085072293 -2.4364549465 0 -1.6576121919 0.7743536805 -2.3799962509 0 -1.3502563884 -2.7604126207 0.1611175549 0 3.191890938 1.2700199587 -1.5936544003 0 -0.5479696115 -1.0514850668 -1.1422028979 0 0.8554658567 -2.2400062906 0.306025768 0 3.0566155362 -1.8717130495 0.8682729519 0 1.9937839163 -0.4844824602 -0.7318958057 0 4.2301893643 -0.0406051179 -0.0894543809 0 -3.0088635004 -0.0869045046 -0.2347353515 0 -2.5239691343 0.7817955751 0.7649406349 0 -4.3063970125 -0.5969396619 -0.19145842 0 -3.401462968 1.1607329514 1.7857024449 0 -5.1571722976 -0.2271159977 0.8425930651 0 -4.6999897668 0.658685889 1.8164493052 0 -0.7606499885 2.2305130949 1.5390366495 0 -0.4226016384 -2.0530006877 -0.2073349617 0 0.7336954283 2.3346763292 1.4025096849 0 2.0084681738 -1.4999202231 0.1353173557 0 4.1490026606 -1.1027775748 0.7201874339 0 3.1203106534 0.2181223336 -0.7875755458 0 5.3559030139 -1.4807682818 1.5110467587 0 2.0435265684 1.5843171157 -2.4249042208 0 -4.6426254957 -1.2717624775 -0.9671237909 0 -3.0787298751 1.8417151701 2.5596139574 0 0.2624264737 -0.4242868091 -1.2671457157 0 -6.1655098443 -0.6190786716 0.8794698569 0 -5.3584449706 0.9660007464 2.620543289 0 -1.2172426373 3.17186646 1.2163792014 0 -1.0295800951 2.0360014803 2.5778735011 0 0.9144774893 -2.9916661156 0.9843731759 0 1.0806099313 3.263916211 1.8487608815 0 1.060133471 2.2696815334 0.3675029501 0 5.7726139016 -2.4086858628 1.1057288845 0 6.1161654325 -0.702964202 1.4655035277 0 5.0812136722 -1.6732284817 2.5502278084 0 2.3362023284 2.4749587952 -2.9753418492 0 1.8409457262 0.7616123898 -3.1110118682 0 1.1674483193 1.7891465278 -1.8101007439 Gaussian 16 29-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H16ClN5O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.6982999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5873,.9875,2.3041;-2.032,-.4589,-1.678;-1.2291,1.1706,.6804;-2.7145,-1.5085,-2.4365;-1.6576,.7744,-2.38;-1.3503,-2.7604,.1611;3.1919,1.27,-1.5937;-.548,-1.0515,-1.1422;.8555,-2.24,.306;3.0566,-1.8717,.8683;1.9938,-.4845,-.7319;4.2302,-.0406,-.0895;-3.0089,-.0869,-.2347;-2.524,.7818,.7649;-4.3064,-.5969,-.1915;-3.4015,1.1607,1.7857;-5.1572,-.2271,.8426;-4.7,.6587,1.8164;-.7607,2.2305,1.539;-.4226,-2.053,-.2073;.7337,2.3347,1.4025;2.0085,-1.4999,.1353;4.149,-1.1028,.7202;3.1203,.2181,-.7876;5.3559,-1.4808,1.511;2.0435,1.5843,-2.4249;-4.6426,-1.2718,-.9671;-3.0787,1.8417,2.5596;.2624,-.4243,-1.2671;-6.1655,-.6191,.8795;-5.3584,.966,2.6205;-1.2172,3.1719,1.2164;-1.0296,2.036,2.5779;.9145,-2.9917,.9844;1.0806,3.2639,1.8488;1.0601,2.2697,.3675;5.7726,-2.4087,1.1057;6.1162,-.703,1.4655;5.0812,-1.6732,2.5502;2.3362,2.475,-2.9753;1.8409,.7616,-3.111;1.1674,1.7891,-1.8101; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triasulfuron CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 32 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 684 A 684 1095 710 104 104 2939.3683185832 42 42 42 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 -0.0550851590 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.572195 0.000000 3.256086 2.976976 0.000000 6.870886 1.463766 4.370246 0.000000 5.702264 1.467634 3.115566 2.516289 0.000000 5.221969 3.023912 3.967024 3.189966 4.364207 0.000000 4.224555 5.503242 4.972560 6.581512 4.937783 6.320974 0.000000 4.538075 1.685416 2.953567 2.564748 2.469236 2.294067 4.424901 0.000000 3.865876 3.930172 4.014704 4.560827 4.755696 2.270910 4.624711 2.340850 0.000000 3.520759 5.862918 5.259117 6.660273 6.306890 4.550865 3.993729 4.208066 2.301483 0.000000 3.398428 4.135568 3.888557 5.111002 4.199238 4.142455 2.292677 2.636353 2.335576 2.369506 0.000000 3.710914 6.474091 5.644775 7.476111 6.370004 6.213012 2.249093 4.996095 4.047534 2.376441 2.368811 0.000000 5.359580 1.782060 2.363562 2.637263 2.677646 3.171013 6.491322 2.794622 4.456603 6.418115 5.042987 7.240659 0.000000 4.394782 2.783802 1.354632 3.940905 3.262094 3.780138 6.202612 3.301922 4.556585 6.180187 4.924842 6.857477 1.410360 0.000000 6.593512 2.720613 3.654339 2.899140 3.699487 3.680176 7.853408 3.903371 5.439852 7.547319 6.324318 8.555304 1.394848 2.447991 0.000000 5.018643 4.061548 2.437408 5.042156 4.532477 4.714033 7.409744 4.648544 5.645876 7.193343 6.176870 7.949940 2.406845 1.398408 2.795976 0.000000 7.007118 4.021675 4.172500 4.284931 4.861578 4.623268 8.825167 5.085641 6.363289 8.376853 7.326761 9.435362 2.407390 2.820938 1.389191 2.428599 0.000000 6.314772 4.536359 3.687788 5.169718 5.184554 5.064689 8.618835 5.377507 6.445687 8.213823 7.253103 9.158033 2.761009 2.419895 2.400667 1.392540 1.393577 0.000000 2.764651 4.381675 1.442245 5.796761 4.275951 5.211107 5.134090 4.243323 4.910976 5.643554 4.485002 5.720003 3.683905 2.409834 4.854011 2.859924 5.084721 4.250411 0.000000 4.426288 2.700778 3.439503 3.243204 3.773545 1.223410 5.101853 1.375765 1.389952 3.646197 2.928196 5.070710 3.248851 3.660210 4.147798 4.813927 5.181927 5.453897 4.638166 0.000000 1.832024 4.994318 2.393535 6.434124 4.739231 5.643035 4.019107 4.425417 4.705829 4.834778 3.753820 4.482565 4.748829 3.664739 6.044637 4.315613 6.448148 5.701335 1.504180 4.814596 0.000000 3.326927 4.549441 4.232098 5.377804 4.993923 3.587553 3.473097 2.892841 1.380682 1.331941 1.335436 2.667615 5.225626 5.113281 6.387463 6.250616 7.312091 7.244943 4.853306 2.516627 4.234968 0.000000 3.666112 6.661158 5.838987 7.565517 6.844818 5.770803 3.449651 5.052987 3.508875 1.344061 2.671292 1.338029 7.292388 6.934131 8.519434 7.954139 9.348083 9.088961 5.990495 4.760545 4.893463 2.254259 0.000000 3.535600 5.272366 4.688232 6.304394 5.066926 5.455058 1.327168 3.897941 3.516800 2.667078 1.328840 1.336467 6.161611 5.880980 7.495043 7.074165 8.448219 8.254220 4.952242 4.248165 3.869394 2.244904 2.253072 0.000000 4.574236 8.111459 7.147161 8.984174 8.331578 6.959337 4.678563 6.486889 4.720429 2.419239 4.162598 2.429589 8.657940 8.232148 9.850874 9.151198 10.608639 10.285500 7.154482 6.055692 5.994514 3.619160 1.491625 3.628742 0.000000 4.788287 4.619827 4.530362 5.674925 3.788995 6.089495 1.452067 3.912624 4.847155 4.880114 2.673702 3.588341 5.754691 5.628603 7.075853 6.896125 8.112206 8.020030 4.898347 4.922345 4.114340 4.008551 4.641671 2.388890 5.988180 0.000000 7.390379 2.825125 4.509076 2.435681 3.884984 3.785327 8.260318 4.104313 5.726030 7.937691 6.687082 9.000716 2.146965 3.421382 1.081708 3.877573 2.152004 3.387949 5.797974 4.358465 6.893939 6.745701 8.953675 7.906654 10.303183 7.415318 0.000000 4.750475 4.934193 2.720835 6.026387 5.249627 5.469916 7.543021 5.336553 6.100574 7.368354 6.478860 7.998812 3.396004 2.156859 3.875900 1.080200 3.398256 2.140172 2.562467 5.466245 4.014535 6.551590 8.018332 7.229650 9.125866 7.151866 4.957559 0.000000 4.062315 2.331204 2.925971 3.377140 2.522246 3.177761 3.399860 1.032342 2.474551 3.802966 1.813206 4.156598 3.446888 3.653493 4.696920 5.025560 5.819100 5.941966 3.996162 2.060381 3.867949 2.484462 4.417614 2.968195 5.897288 2.923562 4.986759 5.562570 0.000000 8.044708 4.863353 5.254601 4.867825 5.734711 5.318647 9.861338 5.985891 7.228440 9.306816 8.317974 10.456769 3.389554 3.903381 2.145618 3.410123 1.082469 2.158324 6.145544 6.018162 7.523116 8.254911 10.327076 9.471347 11.570841 9.119327 2.480944 4.290291 6.779695 0.000000 6.953013 5.619013 4.567004 6.219865 6.224009 6.000042 9.537302 6.431888 7.365335 9.051868 8.209630 10.014951 3.844705 3.392852 3.384810 2.136506 2.150615 1.083777 4.889618 6.440017 6.361686 8.156502 9.913766 9.168636 11.046036 8.979312 4.288512 2.442885 6.974326 2.489009 0.000000 3.717528 4.714259 2.071818 6.122986 4.344641 6.026874 5.563611 4.883394 5.866279 6.620025 5.241694 6.457530 3.991895 2.761117 5.072355 3.023178 5.216881 4.336553 1.094866 5.473358 2.131124 5.779230 6.878617 5.617367 8.058541 5.139248 6.020529 2.653058 4.614069 6.242605 4.897660 0.000000 2.832390 5.034119 2.095010 6.367580 5.154285 5.380440 5.984078 4.858342 5.196050 5.906773 5.142776 6.252368 4.041666 2.663261 5.033797 2.649426 5.016963 3.993579 1.090569 4.984551 2.140053 5.262942 6.334086 5.643804 7.367509 5.888615 6.046685 2.058421 4.744099 6.025927 4.459349 1.782996 0.000000 4.246001 4.710090 4.691676 5.203028 5.667233 2.420795 5.476751 3.228836 1.014214 2.420027 3.224353 4.566816 5.031547 5.109802 5.863005 6.042507 6.672913 6.748308 5.512246 2.022138 5.345788 2.035440 3.754976 4.278813 4.720854 5.817005 6.135781 6.464415 3.476484 7.467690 7.595376 6.525886 5.621036 0.000000 2.376123 5.998866 3.328918 7.452662 5.619446 6.711914 4.503704 5.497347 5.720479 5.589333 4.641570 4.959475 5.682671 4.508723 6.934591 4.951397 7.218698 6.340631 2.134031 5.895488 1.087647 5.146936 5.454973 4.515253 6.395640 4.691745 7.826686 4.452873 4.897054 8.277888 6.880225 2.385059 2.547996 6.317205 0.000000 2.381638 4.603369 2.558598 6.031994 4.143778 5.581615 3.064286 3.986898 4.514748 4.624701 3.108987 3.949112 4.740562 3.900968 6.109796 4.811122 6.716740 6.154167 2.165474 4.605923 1.087210 3.893988 4.586827 3.128487 5.816116 3.038803 6.844305 4.703052 3.250520 7.798523 6.926321 2.592483 3.050778 5.299389 1.784110 0.000000 5.521510 8.512528 7.875032 9.240615 8.802856 7.193836 5.242106 6.844338 4.984609 2.778736 4.621578 3.068443 9.181604 8.895426 10.322382 9.867462 11.148485 10.935690 8.024554 6.342818 6.926634 3.992035 2.118998 4.185622 1.094971 6.505039 10.680193 9.926025 6.319062 12.073636 11.729605 8.944993 8.257863 4.894495 7.399014 6.681285 0.000000 4.906262 8.736950 7.620988 9.687895 8.797838 7.853787 4.669314 7.164656 5.601950 3.329190 4.676572 2.532493 9.302499 8.794727 10.553984 9.703667 11.300557 10.907175 7.476716 6.883056 6.180794 4.390639 2.141279 3.860040 1.088601 6.078924 11.045035 9.603050 6.466165 12.295935 11.652736 8.297906 7.733109 5.703262 6.421826 5.967050 1.776781 0.000000 4.398582 8.363658 7.169629 9.255686 8.701123 6.946483 5.422547 6.760792 4.818156 2.639577 4.660223 3.218326 8.701827 8.188602 9.838825 8.976171 10.480067 10.082073 7.098526 6.167687 6.023410 3.911981 2.131544 4.308512 1.091967 6.677656 10.348236 8.884796 6.273189 11.418908 10.768331 8.057583 7.148493 4.642399 6.393144 6.039860 1.762245 1.785823 0.000000 5.535853 5.419608 5.270407 6.455097 4.381444 7.129970 2.023151 4.910667 5.932188 5.846873 3.729423 4.271252 6.530222 6.362215 7.830114 7.570702 8.833374 8.704488 5.479951 5.981244 4.664042 5.057991 5.453749 3.239515 6.700302 1.087145 8.171591 7.769056 3.952734 9.834213 9.633197 5.539240 6.508408 6.898162 5.046874 3.584006 7.232845 6.641417 7.434680 0.000000 5.425749 4.306164 4.895642 5.134278 3.574137 5.770205 2.094255 3.587541 4.653712 4.924121 2.690038 3.934698 5.702070 5.837456 6.939689 7.184703 8.098286 8.189890 5.527108 4.634332 4.906364 3.959955 4.845737 2.707492 6.224678 1.090241 7.125136 7.584578 2.701467 9.051717 9.204549 5.821353 6.498262 5.631840 5.607047 3.870918 6.579491 6.431717 6.962573 1.788642 0.000000 4.212538 3.912536 3.511218 5.131917 3.055414 5.560848 2.101121 3.384957 4.561732 4.913709 2.648536 3.960934 4.841789 4.612175 6.186792 5.848047 7.148631 6.989752 3.889613 4.456368 3.287341 3.912790 4.863666 2.706907 6.266220 1.089702 6.620931 6.093209 2.452173 8.173470 7.930666 4.093684 4.913470 5.543397 3.945853 2.232574 6.879783 6.436614 6.805738 1.787208 1.789356 0.000000 C14H16ClN5O5S 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 0 385.6982999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6697,2.4367,-.3531;2.0661,-1.5884,.5917;1.2249,1.2672,.572;2.7372,-2.811,.1474;1.7786,-1.4339,2.0226;1.2,-1.4662,-2.3029;-3.0763,-.5664,2.2641;.5343,-1.5227,-.1083;-.9855,-1.0698,-1.8301;-3.1925,-.4257,-1.7255;-1.9969,-.8886,.2672;-4.2396,-.1356,.388;2.9895,-.1909,-.0167;2.4964,1.1225,.1276;4.2603,-.4404,-.5349;3.3407,2.1814,-.2209;5.0769,.6235,-.8969;4.6135,1.9265,-.7253;.7631,2.5795,.9524;.3221,-1.3587,-1.4577;-.7173,2.5121,1.2101;-2.0961,-.7861,-1.0606;-4.2425,-.106,-.9497;-3.0882,-.5337,.9374;-5.5003,.2955,-1.6437;-1.8778,-1.0388,2.9341;4.6029,-1.4604,-.645;3.0119,3.2038,-.1057;-.2414,-1.2643,.5219;6.0645,.4349,-1.2979;5.2462,2.7654,-.9907;1.2746,2.8789,1.873;.9745,3.3077,.1685;-1.1087,-.9651,-2.8314;-1.0441,3.4157,1.7196;-.9974,1.6334,1.7858;-5.9374,-.5837,-2.1284;-6.2232,.7075,-.9417;-5.2831,1.0253,-2.4264;-2.1056,-.9626,3.9943;-1.6791,-2.0752,2.6604;-1.0234,-.4105,2.6835; 0.3122299 0.1316883 0.1217694 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= 684 RedAO= T EigKep= 2.78D-06 NBF= 684 NBsUse= 682 1.00D-06 EigRej= 9.98D-07 NBFU= 682 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= 700 700 700 700 700 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2051.84393441127 -2051.84393441 1 2.045522608778e+03 -1.070611008694e+04 3.669422079169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599308 LenY= 11323094498 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 4.5591 271.95 0.0597 0.000 103 108 -0.11374 104 105 0.64583 104 106 -0.23556 -2051.67639226 2 Singlet-A 4.7537 260.81 0.0404 0.000 103 108 0.10491 104 105 0.26167 104 106 0.62782 104 107 -0.10417 3 Singlet-A 5.1195 242.18 0.0019 0.000 100 105 -0.18988 101 105 0.52236 101 106 0.30237 101 107 0.17817 104 107 0.18589 4 Singlet-A 5.1449 240.98 0.0004 0.000 101 105 -0.15289 104 106 0.10735 104 107 0.66617 5 Singlet-A 5.2589 235.76 0.1670 0.000 100 105 -0.34669 100 106 -0.15715 101 105 -0.17697 102 105 -0.27286 102 106 -0.16223 102 107 -0.10655 103 105 0.41304 6 Singlet-A 5.2816 234.75 0.0803 0.000 99 105 0.12815 100 105 0.45896 100 106 0.23883 103 105 0.38682 7 Singlet-A 5.4466 227.63 0.0266 0.000 101 107 0.35518 102 105 -0.33948 103 105 -0.23619 103 106 0.22823 103 107 0.15847 104 108 -0.25013 8 Singlet-A 5.4718 226.59 0.0270 0.000 101 105 -0.21482 101 107 0.54173 102 105 0.17473 102 107 0.11189 103 105 0.12523 103 106 -0.18468 104 108 0.19818 9 Singlet-A 5.6047 221.22 0.0202 0.000 102 105 0.31556 102 106 0.17510 103 105 0.20513 103 106 0.42286 103 107 -0.12572 104 108 -0.29835 10 Singlet-A 5.6329 220.11 0.0062 0.000 99 107 0.13129 100 106 0.13141 100 107 0.66106 PT24215.800S 2022-03-29T05:29:03.000 -101.54318 -89.09995 -19.18694 -19.17753 -19.14546 -19.14451 -19.12815 -14.38164 -14.37380 -14.33994 -14.32940 -14.32848 -10.34810 -10.32730 -10.31854 -10.27745 -10.27068 -10.24049 -10.23326 -10.22696 -10.22350 -10.20255 -10.19484 -10.18961 -10.18423 -10.16912 -9.45804 -8.16060 -7.22223 -7.21298 -7.21282 -6.12394 -6.12298 -6.12134 -1.15199 -1.11959 -1.09510 -1.09372 -1.04545 -1.03737 -0.98029 -0.94860 -0.92467 -0.90041 -0.88592 -0.85925 -0.79855 -0.77920 -0.77010 -0.74438 -0.73700 -0.72209 -0.69887 -0.66147 -0.65538 -0.63643 -0.60914 -0.60530 -0.60409 -0.58128 -0.57172 -0.55447 -0.53732 -0.52713 -0.51767 -0.51162 -0.50450 -0.50081 -0.48665 -0.48357 -0.47804 -0.47083 -0.45894 -0.45646 -0.45251 -0.43911 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3.13473 3.15997 3.20158 3.20279 3.21855 3.22941 3.24211 3.25930 3.27136 3.29559 3.32637 3.33982 3.35183 3.36486 3.37848 3.39493 3.42047 3.46366 3.49716 3.53305 3.53875 3.54687 3.56701 3.60050 3.63641 3.66711 3.67113 3.70181 3.73972 3.74116 3.79310 3.79772 3.82318 3.84130 3.86305 3.87520 3.90887 3.93744 3.94777 3.97954 3.98963 4.00879 4.01948 4.03123 4.06154 4.08187 4.08500 4.11962 4.15667 4.21439 4.25629 4.37673 4.42438 4.47140 4.52660 4.68173 4.76264 4.83227 4.94501 4.99513 5.02804 5.03372 5.06529 5.08447 5.09077 5.09830 5.12421 5.15294 5.20653 5.29385 5.31159 5.31872 5.39125 5.47738 5.79326 5.79879 5.83525 8.19562 9.85109 17.37432 17.42934 17.56103 23.57722 23.81928 23.83531 23.84674 23.87194 23.88665 23.89641 23.92820 23.93877 23.94119 23.98382 24.03380 24.07918 24.17692 26.08490 26.24028 26.61125 35.52893 35.57682 35.63733 35.70835 35.71673 49.87794 49.92798 49.95292 49.97064 50.01684 189.30901 215.85861 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 Cl S O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.009497 0.749775 -0.008494 -0.150135 -0.343558 -0.348166 -0.169385 -0.447491 -0.375566 -0.045337 -0.215869 -0.119791 -0.293603 0.349599 -0.005476 -0.198003 -0.490559 -0.507049 -0.115565 0.203720 -0.537630 0.124894 -0.092280 0.159027 -0.557959 -0.249318 0.196275 0.188953 0.456495 0.174756 0.182098 0.217054 0.207422 0.406579 0.251940 0.252196 0.197960 0.179071 0.183417 0.193813 0.194596 0.192097 -0.00000 -1.0677 9.1305 1.6814 9.3452 -159.3881 -161.7661 -167.3934 29.8981 3.2905 5.0332 3.4611 1.0831 -4.5442 29.8981 3.2905 5.0332 97.4557 94.1690 42.5045 -11.4143 59.3306 -93.5278 -46.2290 18.8675 29.6676 -2.5237 -7618.6689 -2497.7225 -1750.5289 176.1272 132.8928 237.4644 60.7491 -12.3288 -12.6343 -1800.4899 -1763.3914 -708.6626 -41.0886 -35.4913 40.6717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-03-29T00:00:00.000 0 Electronic spectrum triasulfuron CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.8439344 RMSD=4.644e-09 PG=C01 [X(C14H16Cl1N5O5S1)] 0 1.5873301776 0.9875452819 2.304095523 0 -2.032019981 -0.4589409187 -1.6780318929 0 -1.2290920019 1.1706094068 0.6804122928 0 -2.7145275099 -1.5085072293 -2.4364549465 0 -1.6576121919 0.7743536805 -2.3799962509 0 -1.3502563884 -2.7604126207 0.1611175549 0 3.191890938 1.2700199587 -1.5936544003 0 -0.5479696115 -1.0514850668 -1.1422028979 0 0.8554658567 -2.2400062906 0.306025768 0 3.0566155362 -1.8717130495 0.8682729519 0 1.9937839163 -0.4844824602 -0.7318958057 0 4.2301893643 -0.0406051179 -0.0894543809 0 -3.0088635004 -0.0869045046 -0.2347353515 0 -2.5239691343 0.7817955751 0.7649406349 0 -4.3063970125 -0.5969396619 -0.19145842 0 -3.401462968 1.1607329514 1.7857024449 0 -5.1571722976 -0.2271159977 0.8425930651 0 -4.6999897668 0.658685889 1.8164493052 0 -0.7606499885 2.2305130949 1.5390366495 0 -0.4226016384 -2.0530006877 -0.2073349617 0 0.7336954283 2.3346763292 1.4025096849 0 2.0084681738 -1.4999202231 0.1353173557 0 4.1490026606 -1.1027775748 0.7201874339 0 3.1203106534 0.2181223336 -0.7875755458 0 5.3559030139 -1.4807682818 1.5110467587 0 2.0435265684 1.5843171157 -2.4249042208 0 -4.6426254957 -1.2717624775 -0.9671237909 0 -3.0787298751 1.8417151701 2.5596139574 0 0.2624264737 -0.4242868091 -1.2671457157 0 -6.1655098443 -0.6190786716 0.8794698569 0 -5.3584449706 0.9660007464 2.620543289 0 -1.2172426373 3.17186646 1.2163792014 0 -1.0295800951 2.0360014803 2.5778735011 0 0.9144774893 -2.9916661156 0.9843731759 0 1.0806099313 3.263916211 1.8487608815 0 1.060133471 2.2696815334 0.3675029501 0 5.7726139016 -2.4086858628 1.1057288845 0 6.1161654325 -0.702964202 1.4655035277 0 5.0812136722 -1.6732284817 2.5502278084 0 2.3362023284 2.4749587952 -2.9753418492 0 1.8409457262 0.7616123898 -3.1110118682 0 1.1674483193 1.7891465278 -1.8101007439 Gaussian 16 29-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H16ClN5O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.6982999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5873,.9875,2.3041;-2.032,-.4589,-1.678;-1.2291,1.1706,.6804;-2.7145,-1.5085,-2.4365;-1.6576,.7744,-2.38;-1.3503,-2.7604,.1611;3.1919,1.27,-1.5937;-.548,-1.0515,-1.1422;.8555,-2.24,.306;3.0566,-1.8717,.8683;1.9938,-.4845,-.7319;4.2302,-.0406,-.0895;-3.0089,-.0869,-.2347;-2.524,.7818,.7649;-4.3064,-.5969,-.1915;-3.4015,1.1607,1.7857;-5.1572,-.2271,.8426;-4.7,.6587,1.8164;-.7607,2.2305,1.539;-.4226,-2.053,-.2073;.7337,2.3347,1.4025;2.0085,-1.4999,.1353;4.149,-1.1028,.7202;3.1203,.2181,-.7876;5.3559,-1.4808,1.511;2.0435,1.5843,-2.4249;-4.6426,-1.2718,-.9671;-3.0787,1.8417,2.5596;.2624,-.4243,-1.2671;-6.1655,-.6191,.8795;-5.3584,.966,2.6205;-1.2172,3.1719,1.2164;-1.0296,2.036,2.5779;.9145,-2.9917,.9844;1.0806,3.2639,1.8488;1.0601,2.2697,.3675;5.7726,-2.4087,1.1057;6.1162,-.703,1.4655;5.0812,-1.6732,2.5502;2.3362,2.475,-2.9753;1.8409,.7616,-3.111;1.1674,1.7891,-1.8101; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triasulfuron CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 32 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1330 A 1174 A 1174 1715 1330 104 104 2939.3683185832 42 42 42 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 -0.0550851590 PCM SMD-Coulomb. 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0.3122299 0.1316883 0.1217694 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= 1174 RedAO= T EigKep= 2.08D-06 NBF= 1174 NBsUse= 1171 1.00D-06 EigRej= 9.10D-07 NBFU= 1171 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= 1298 1296 1296 1296 1298 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2051.84864643766 -2051.98009134676 -0.131444909100 -2051.97687138511 0.003219961649 -2051.98281948473 -0.005948099622 -2051.98295222852 -0.000132743782 -2051.98296575994 -0.000013531424 -2051.98296754647 -0.000001786526 -2051.98296771005 -0.000000163580 -2051.98296773486 -0.000000024810 -2051.98296773603 -0.000000001172 -2051.98296773661 -0.000000000577 -2051.98296774 11 2.044988022522e+03 -1.070667326589e+04 3.670380811049e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321060444 LenY= 11319290214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.75896 5.77349 5.77862 5.79152 5.82161 5.84849 5.86016 5.87245 5.89544 5.90059 5.92370 5.93453 5.95466 5.97307 5.98699 5.98945 6.00341 6.05364 6.08205 6.13985 6.16407 6.19749 6.21614 6.27531 6.29190 6.34378 6.38001 6.39502 6.50236 6.51132 6.58692 6.62695 6.65936 6.71560 6.85492 6.85950 6.97360 7.02385 7.08435 7.11463 7.14277 7.15239 7.16474 7.17132 7.17699 7.21556 7.24902 7.25718 7.26423 7.29032 7.30438 7.31314 7.32323 7.33336 7.35053 7.35992 7.36675 7.37767 7.38159 7.39299 7.41579 7.42396 7.43206 7.44208 7.46115 7.46622 7.47585 7.51705 7.52318 7.54027 7.57318 7.58846 7.62912 7.63641 7.64107 7.67181 7.75660 7.79274 7.83369 7.85171 7.88194 7.88759 7.90923 7.92169 7.93211 7.93799 7.94164 7.97781 7.99180 8.00795 8.04156 8.06774 8.10206 8.12292 8.15303 8.16696 8.19754 8.24607 8.24907 8.28719 8.29651 8.31931 8.38220 8.41722 8.45193 8.48548 8.52243 8.60797 9.17458 9.36155 10.12033 10.31574 10.32797 10.37316 10.41437 10.45476 10.48554 10.51165 10.54791 10.58664 10.64946 10.67396 10.68363 10.71992 10.73094 10.75964 10.91088 10.98797 11.05722 11.18185 11.22068 11.28343 11.32012 11.47876 11.51961 11.80123 14.34441 14.35415 14.37887 14.39394 14.41260 14.41377 14.43561 14.45426 14.46731 14.49026 14.49207 14.50236 14.50939 14.53896 14.57356 14.58160 14.65844 14.67252 14.77823 14.85714 15.01629 15.02724 15.09385 15.09865 15.13249 17.88685 17.99052 18.24188 24.02280 24.17906 24.30042 24.43011 24.51914 24.91494 24.96048 25.05056 25.16890 25.18494 25.25724 25.32843 25.39251 25.77396 26.36749 26.60908 27.87682 35.98464 36.15489 36.29981 36.30602 36.43986 50.07896 50.18853 50.27637 50.28633 50.47017 190.21133 216.17826 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 Cl S O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.445224 0.936444 -0.585548 -0.575414 -0.612914 -0.829291 -0.677480 -0.558784 -0.997098 -1.014943 -0.800180 -1.071712 -0.152628 0.703051 0.016002 -0.287677 -0.264055 -0.325540 0.409679 1.389289 -0.658784 1.549058 0.623808 1.423233 -0.375440 -0.193724 0.174409 0.161309 0.415794 0.163669 0.162109 0.184166 0.227724 0.282708 0.192580 0.295738 0.180730 0.162702 0.171508 0.170970 0.196189 0.233567 -0.00000 -1.3157 8.8979 1.8146 9.1759 -158.8438 -160.9326 -166.1251 29.0771 3.1082 4.8926 3.1234 1.0345 -4.1579 29.0771 3.1082 4.8926 90.0664 88.7381 44.4948 -10.7429 57.2080 -89.8203 -46.4069 17.8205 28.9630 -2.0852 -7612.1426 -2483.8231 -1743.1778 164.2102 130.7400 223.7143 59.6925 -12.7591 -14.4025 -1792.6691 -1752.8980 -706.3089 -40.5337 -34.8313 39.0094 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-03-29T00:00:00.000 0 Single Point triasulfuron CONF5water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.9829677 RMSD=8.713e-09 Dipole=0.5180283,2.6155446,2.433746 Quadrupole=2.5393705,2.9794176,-5.5187881,-14.7371631,-15.648623,2.9544957 PG=C01 [X(C14H16Cl1N5O5S1)] 0 1.5873301776 0.9875452819 2.304095523 0 -2.032019981 -0.4589409187 -1.6780318929 0 -1.2290920019 1.1706094068 0.6804122928 0 -2.7145275099 -1.5085072293 -2.4364549465 0 -1.6576121919 0.7743536805 -2.3799962509 0 -1.3502563884 -2.7604126207 0.1611175549 0 3.191890938 1.2700199587 -1.5936544003 0 -0.5479696115 -1.0514850668 -1.1422028979 0 0.8554658567 -2.2400062906 0.306025768 0 3.0566155362 -1.8717130495 0.8682729519 0 1.9937839163 -0.4844824602 -0.7318958057 0 4.2301893643 -0.0406051179 -0.0894543809 0 -3.0088635004 -0.0869045046 -0.2347353515 0 -2.5239691343 0.7817955751 0.7649406349 0 -4.3063970125 -0.5969396619 -0.19145842 0 -3.401462968 1.1607329514 1.7857024449 0 -5.1571722976 -0.2271159977 0.8425930651 0 -4.6999897668 0.658685889 1.8164493052 0 -0.7606499885 2.2305130949 1.5390366495 0 -0.4226016384 -2.0530006877 -0.2073349617 0 0.7336954283 2.3346763292 1.4025096849 0 2.0084681738 -1.4999202231 0.1353173557 0 4.1490026606 -1.1027775748 0.7201874339 0 3.1203106534 0.2181223336 -0.7875755458 0 5.3559030139 -1.4807682818 1.5110467587 0 2.0435265684 1.5843171157 -2.4249042208 0 -4.6426254957 -1.2717624775 -0.9671237909 0 -3.0787298751 1.8417151701 2.5596139574 0 0.2624264737 -0.4242868091 -1.2671457157 0 -6.1655098443 -0.6190786716 0.8794698569 0 -5.3584449706 0.9660007464 2.620543289 0 -1.2172426373 3.17186646 1.2163792014 0 -1.0295800951 2.0360014803 2.5778735011 0 0.9144774893 -2.9916661156 0.9843731759 0 1.0806099313 3.263916211 1.8487608815 0 1.060133471 2.2696815334 0.3675029501 0 5.7726139016 -2.4086858628 1.1057288845 0 6.1161654325 -0.702964202 1.4655035277 0 5.0812136722 -1.6732284817 2.5502278084 0 2.3362023284 2.4749587952 -2.9753418492 0 1.8409457262 0.7616123898 -3.1110118682 0 1.1674483193 1.7891465278 -1.8101007439