Gaussian 16 GINC-BELVIS4 APULGAR Optimization ethametsulfuron-methyl CONF462 octanol EM64L-G16RevC.01 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 107 107 732 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C15H18N6O6S)] C1[X(C15H18N6O6S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 392.26209999999975 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1948,.0331,-1.3697;2.3186,1.4674,-1.1879;2.6059,-.5757,-2.6145;3.2105,2.0723,1.8424;1.1872,1.1421,1.6161;-5.564,-.3902,.1392;.6953,-2.5213,-1.3833;.5826,-.2675,-1.109;-1.3034,-1.5995,-.8866;-1.8015,.6343,-.5029;-3.4468,-1.0439,-.3792;-4.0334,1.2059,.0281;-2.4053,2.8035,-.1114;3.0414,-.7772,-.0399;3.1302,-.1642,1.2096;3.681,-1.9795,-.2975;3.8783,-.78,2.2025;4.4057,-2.5931,.713;4.5043,-1.9942,1.9577;2.3876,1.0865,1.5558;.0484,-1.525,-1.1478;-2.2087,-.617,-.5783;-2.7569,1.5269,-.1948;-4.3056,-.0785,-.0793;-5.9793,-1.7615,.0453;2.6302,3.3236,2.2213;-7.4575,-1.8059,.3352;-1.0654,3.2921,-.3292;3.6267,-2.4375,-1.2742;-.035,.5105,-.826;3.9637,-.3199,3.178;4.899,-3.5354,.5191;5.0751,-2.4675,2.7451;-5.7654,-2.1453,-.9541;-5.4225,-2.3667,.7634;-3.134,3.4589,.1191;2.0202,3.226,3.119;3.4649,3.9885,2.4216;2.0276,3.7378,1.4126;-7.6838,-1.4412,1.3374;-8.0287,-1.2214,-.3866;-7.8,-2.839,.2719;-1.0729,4.3689,-.1828;-.7166,3.0923,-1.3434;-.3565,2.8585,.3763;-1.683,-2.5369,-.9207; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3269227/Gau-16217.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3269227/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 ethametsulfuron-methyl CONF462 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 4 4 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 25 25 25 26 26 26 27 27 27 28 28 28 2 3 8 14 20 26 20 24 25 21 21 30 21 22 46 22 23 22 24 23 24 23 28 36 15 16 17 20 18 29 19 31 19 32 33 27 34 35 37 38 39 40 41 42 43 44 45 1.4511 1.4453 1.6606 1.7725 1.3157 1.4304 1.2032 1.3147 1.4359 1.211 1.3669 1.0328 1.3788 1.3711 1.0119 1.3181 1.3432 1.3247 1.3264 1.3349 1.3174 1.3268 1.4428 1.0068 1.3946 1.386 1.3873 1.4952 1.3866 1.0801 1.3878 1.082 1.3848 1.0811 1.0815 1.507 1.0917 1.0917 1.0897 1.0858 1.0903 1.0903 1.0903 1.0902 1.0867 1.0909 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 2 3 3 8 20 24 1 1 21 21 21 22 22 22 23 23 23 28 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 4 4 5 7 7 8 9 9 10 10 10 12 6 6 11 6 6 6 27 27 34 4 4 4 37 37 38 25 25 25 40 40 41 13 13 13 43 43 44 1 1 1 1 1 1 4 6 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 8 14 8 14 14 26 25 21 30 30 22 46 46 23 24 24 28 36 36 15 16 16 17 20 20 18 29 29 19 31 31 19 32 32 18 33 33 5 15 15 8 9 9 10 11 11 12 13 13 11 12 12 27 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 120.0006 104.0057 108.4885 109.5809 108.5267 105.2563 117.3451 119.4974 122.7855 119.1609 117.8439 130.6323 114.2968 115.0681 115.1012 113.865 114.7334 124.2304 116.676 119.0935 120.108 118.5278 121.2263 118.7117 122.9269 118.2543 119.3146 120.8396 119.8444 120.3564 119.9382 119.6995 120.0596 119.564 120.3741 120.3147 119.503 120.1814 125.343 111.5007 123.0776 123.6178 121.0712 115.3091 119.2878 114.8332 125.879 123.9639 117.7266 118.3093 118.9953 114.5473 126.4573 107.4099 109.8097 109.8112 110.9715 110.9404 107.9014 111.5303 105.8234 111.1067 109.4701 109.6091 109.2082 111.7534 111.7675 108.9606 108.6839 107.7613 107.7564 107.9903 112.0405 111.8047 107.9984 108.1442 108.7178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 D93 2 2 3 3 14 14 2 2 3 3 8 8 26 26 20 20 20 25 25 24 24 24 1 1 30 30 22 22 46 46 21 21 46 46 23 23 22 22 24 24 22 22 24 24 23 23 28 28 36 36 23 23 23 36 36 36 1 1 16 16 1 1 15 15 14 14 20 20 14 14 17 17 14 14 29 29 15 15 31 31 16 16 32 32 6 6 6 34 34 34 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 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 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 25 25 25 25 25 25 25 25 25 8 8 8 8 8 8 14 14 14 14 14 14 20 20 26 26 26 24 24 25 25 25 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 23 23 23 23 28 28 28 28 28 28 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 27 27 27 27 27 27 27 27 27 21 30 21 30 21 30 15 16 15 16 15 16 5 15 37 38 39 11 12 27 34 35 7 9 7 9 7 8 7 8 10 11 10 11 9 11 12 13 9 10 6 12 10 13 6 11 10 12 10 12 43 44 45 43 44 45 17 20 17 20 18 29 18 29 19 31 19 31 4 5 4 5 19 32 19 32 18 33 18 33 17 33 17 33 40 41 42 40 41 42 40 41 42 -178.0407 -3.4199 52.4885 -132.8908 -64.0366 110.5842 29.8902 -145.8949 161.8099 -13.9751 -80.9469 103.2681 -1.8146 -178.6589 60.5365 179.4994 -62.0794 -0.1575 179.7878 -179.6582 -58.8856 59.606 -0.5558 178.9474 -175.2434 4.2597 178.7759 -0.7411 -0.5674 179.9157 0.221 -179.7149 179.5602 -0.3757 -179.9541 -0.026 0.1555 -179.6919 179.8483 -0.0826 -179.9826 0.0794 -0.1581 179.6884 -179.9074 0.033 -0.0371 -179.8933 179.9138 0.0576 -179.2954 61.8913 -60.4426 0.7547 -118.0585 119.6076 -175.5493 8.2833 0.1199 -176.0475 176.7146 -2.8499 0.9788 -178.5858 -1.1145 179.7667 175.2337 -3.8851 -117.8718 65.2002 65.9442 -110.9838 -1.0878 179.4612 178.4812 -0.9698 1.0123 -179.3254 -179.8668 -0.2045 0.1065 -179.5535 179.553 -0.107 -60.9452 61.1095 -179.9166 179.0182 -58.9271 60.0468 59.0751 -178.8702 -59.8963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 760 A 732 A 1166 760 2981.9844557140 46 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= 732 RedAO= T EigKep= 1.32D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 8.74D-07 NBFU= 730 Berny optimization. local minimum Step number 19 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00290 0.00674 0.00855 0.01133 0.01219 0.01388 0.01468 0.01648 0.01709 0.01995 0.02014 0.02027 0.02069 0.02255 0.02261 0.02268 0.02271 0.02279 0.02297 0.02536 0.02589 0.02678 0.02693 0.02744 0.02801 0.02830 0.02914 0.03347 0.03645 0.04711 0.05504 0.05570 0.05692 0.05947 0.07197 0.07443 0.07768 0.09699 0.10297 0.10737 0.10855 0.11265 0.12024 0.13542 0.14412 0.14598 0.15740 0.15942 0.15978 0.15995 0.15998 0.16000 0.16000 0.16001 0.16005 0.16013 0.16030 0.16042 0.16148 0.16171 0.16306 0.19960 0.21765 0.21996 0.22236 0.22558 0.22649 0.23208 0.23449 0.24237 0.24559 0.24935 0.24961 0.25002 0.25018 0.25054 0.25151 0.25245 0.25301 0.27857 0.28528 0.28928 0.31430 0.31744 0.34188 0.34617 0.34657 0.34710 0.34774 0.34781 0.34810 0.34861 0.34907 0.35163 0.35291 0.35503 0.35811 0.35828 0.35874 0.35998 0.37505 0.38789 0.40113 0.40726 0.40822 0.42707 0.43455 0.45667 0.46283 0.46523 0.47627 0.47955 0.48089 0.49395 0.50663 0.53087 0.53417 0.55045 0.58667 0.60093 0.60519 0.61232 0.62751 0.63348 0.67375 0.70367 0.90033 0.97182 1.01118 1.03817 1.56262 -4.61199019e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D86 D87 D88 D89 D90 D91 D92 D93 2.76764 2.75814 3.17944 3.40313 2.51741 2.74330 2.29202 2.51612 2.75550 2.30766 2.60516 1.95732 2.62570 2.61746 1.91625 2.50537 2.55752 2.52658 2.53034 2.54678 2.51029 2.52586 2.75620 1.90827 2.65364 2.62888 2.63647 2.83069 2.63351 2.04389 2.63432 2.04699 2.62878 2.04725 2.04797 2.85645 2.06352 2.06354 2.06142 2.05509 2.06094 2.06564 2.06563 2.06667 2.05846 2.06559 2.06214 2.08635 1.80757 1.90508 1.90017 1.88726 1.86557 2.03006 2.08271 2.15599 2.04280 2.03626 2.28229 1.98577 2.01435 2.01007 1.98113 2.00020 2.16218 2.03586 2.08507 2.11819 2.04356 2.11796 2.06534 2.15268 2.06291 2.08392 2.09428 2.10494 2.10537 2.07807 2.09963 2.09449 2.08530 2.10333 2.09896 2.08662 2.09760 2.17091 1.95090 2.16035 2.16508 2.10721 2.01089 2.07481 2.00713 2.20124 2.16283 2.05095 2.06941 2.07713 1.99519 2.21086 1.86382 1.89742 1.89667 1.95278 1.95271 1.89877 1.92103 1.83586 1.91708 1.93299 1.92412 1.93103 1.93751 1.93740 1.90561 1.89924 1.89153 1.89141 1.88383 1.94114 1.93761 1.89853 1.90347 1.89857 -3.00057 -0.19886 1.04503 -2.43644 -0.98972 1.81199 0.59131 -2.46195 2.88681 -0.16645 -1.35308 1.87685 -0.00238 -3.09699 1.04401 3.12694 -1.07766 0.00204 -3.13922 -3.13990 -1.03007 1.03396 -0.15968 2.98517 -2.96257 0.18228 3.07246 -0.07227 -0.02424 3.11421 0.02254 -3.11453 3.11865 -0.01842 -3.12699 0.00953 -0.00819 3.13410 3.13251 -0.00418 3.13861 -0.00336 0.00187 -3.14042 -3.13761 0.00435 0.00404 -3.13690 3.13184 -0.00909 -3.12057 1.08132 -1.03531 0.03518 -2.04612 2.12044 -3.03576 0.17934 0.01374 -3.05435 3.06208 -0.07010 0.00880 -3.12337 -0.02539 3.13277 3.04654 -0.07850 -2.27426 0.91399 0.94075 -2.15420 -0.01998 3.13336 3.11214 -0.01770 0.01464 -3.12906 3.13947 -0.00424 0.00848 -3.13099 3.13820 -0.00127 -1.05622 1.05864 -3.14049 -3.13037 -1.01551 1.06854 1.01698 3.13185 -1.06729 -0.00001 -0.00000 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0.00012 0.00006 -0.00003 0.00008 -0.00022 -0.00011 -0.00002 -0.00004 0.00004 -0.00006 0.00024 0.00007 -0.00000 0.00001 -0.00027 0.00010 -0.00018 0.00023 0.00023 0.00023 0.00014 0.00014 0.00013 0.00008 0.00011 -0.00002 0.00000 -0.00006 -0.00007 0.00004 0.00003 0.00000 -0.00001 -0.00003 -0.00004 0.00000 0.00005 0.00003 0.00008 -0.00003 -0.00005 -0.00003 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00004 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00003 -0.00003 0.00001 0.00006 -0.00001 -0.00003 0.00009 0.00001 0.00003 0.00006 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00004 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00000 -0.00000 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 0.00008 -0.00006 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00003 -0.00003 0.00002 -0.00003 -0.00003 0.00001 0.00006 -0.00001 0.00000 -0.00006 0.00000 0.00006 0.00012 0.00001 0.00007 0.00006 0.00011 -0.00001 0.00003 0.00002 0.00005 -0.00001 0.00002 0.00000 -0.00004 0.00021 0.00021 0.00020 -0.00005 -0.00008 0.00003 0.00004 0.00002 -0.00001 0.00008 -0.00009 -0.00000 -0.00009 -0.00017 0.00000 -0.00008 0.00012 0.00014 0.00003 0.00005 0.00007 0.00005 -0.00004 -0.00021 -0.00003 -0.00000 -0.00009 -0.00005 0.00000 0.00017 0.00009 0.00005 0.00061 0.00046 -0.00050 -0.00066 0.00034 0.00030 0.00026 0.00148 0.00144 0.00140 0.00001 0.00004 -0.00002 0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00003 -0.00000 0.00000 0.00028 0.00024 0.00031 0.00027 0.00002 0.00004 0.00003 0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00004 -0.00006 -0.00001 0.00005 0.00002 0.00001 0.00008 0.00004 -0.00003 0.00003 0.00000 2.76760 2.75810 3.17941 3.40310 2.51742 2.74336 2.29201 2.51609 2.75559 2.30767 2.60519 1.95738 2.62572 2.61745 1.91625 2.50538 2.55751 2.52658 2.53034 2.54677 2.51032 2.52588 2.75616 1.90827 2.65362 2.62890 2.63648 2.83072 2.63350 2.04389 2.63431 2.04699 2.62880 2.04725 2.04797 2.85641 2.06351 2.06354 2.06142 2.05509 2.06094 2.06564 2.06563 2.06669 2.05847 2.06561 2.06213 2.08638 1.80758 1.90508 1.90017 1.88723 1.86556 2.03003 2.08268 2.15598 2.04289 2.03621 2.28228 1.98577 2.01435 2.01007 1.98112 2.00019 2.16219 2.03587 2.08504 2.11821 2.04357 2.11793 2.06536 2.15267 2.06290 2.08394 2.09429 2.10492 2.10537 2.07808 2.09962 2.09448 2.08529 2.10335 2.09895 2.08662 2.09762 2.17094 1.95090 2.16033 2.16508 2.10721 2.01089 2.07481 2.00712 2.20124 2.16285 2.05094 2.06940 2.07713 1.99519 2.21087 1.86382 1.89739 1.89665 1.95280 1.95273 1.89878 1.92101 1.83584 1.91707 1.93301 1.92414 1.93104 1.93754 1.93743 1.90559 1.89926 1.89151 1.89138 1.88383 1.94120 1.93760 1.89854 1.90341 1.89857 -3.00051 -0.19874 1.04505 -2.43637 -0.98966 1.81211 0.59130 -2.46192 2.88682 -0.16640 -1.35309 1.87687 -0.00238 -3.09703 1.04422 3.12715 -1.07746 0.00199 -3.13930 -3.13986 -1.03003 1.03398 -0.15969 2.98525 -2.96265 0.18228 3.07238 -0.07244 -0.02424 3.11413 0.02266 -3.11440 3.11868 -0.01837 -3.12692 0.00958 -0.00823 3.13389 3.13248 -0.00419 3.13852 -0.00341 0.00187 -3.14025 -3.13752 0.00440 0.00465 -3.13644 3.13135 -0.00975 -3.12023 1.08161 -1.03505 0.03666 -2.04468 2.12184 -3.03574 0.17938 0.01372 -3.05434 3.06205 -0.07014 0.00880 -3.12338 -0.02536 3.13280 3.04653 -0.07849 -2.27398 0.91422 0.94106 -2.15393 -0.01996 3.13341 3.11217 -0.01765 0.01463 -3.12905 3.13945 -0.00423 0.00847 -3.13102 3.13816 -0.00132 -1.05624 1.05870 -3.14047 -3.13036 -1.01543 1.06859 1.01695 3.13188 -1.06729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001492 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.305980e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 4 4 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 25 25 25 26 26 26 27 27 27 28 28 28 2 3 8 14 20 26 20 24 25 21 21 30 21 22 46 22 23 22 24 23 24 23 28 36 15 16 17 20 18 29 19 31 19 32 33 27 34 35 37 38 39 40 41 42 43 44 45 1.4646 1.4595 1.6825 1.8009 1.3322 1.4517 1.2129 1.3315 1.4582 1.2212 1.3786 1.0358 1.3895 1.3851 1.014 1.3258 1.3534 1.337 1.339 1.3477 1.3284 1.3366 1.4585 1.0098 1.4042 1.3911 1.3952 1.4979 1.3936 1.0816 1.394 1.0832 1.3911 1.0834 1.0837 1.5116 1.092 1.092 1.0909 1.0875 1.0906 1.0931 1.0931 1.0936 1.0893 1.0931 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 2 3 3 8 20 24 1 1 21 21 21 22 22 22 23 23 23 28 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 4 4 5 7 7 8 9 9 10 10 10 12 6 6 11 6 6 6 27 27 34 4 4 4 37 37 38 25 25 25 40 40 41 13 13 13 43 43 44 1 1 1 1 1 1 4 6 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 8 14 8 14 14 26 25 21 30 30 22 46 46 23 24 24 28 36 36 15 16 16 17 20 20 18 29 29 19 31 31 19 32 32 18 33 33 5 15 15 8 9 9 10 11 11 12 13 13 11 12 12 27 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.539 103.5662 109.1532 108.8718 108.1318 106.8891 116.314 119.3304 123.5292 117.0439 116.6693 130.7657 113.7764 115.4136 115.1688 113.5102 114.6029 123.8835 116.6463 119.4655 121.3636 117.0872 121.3501 118.3351 123.3395 118.1963 119.3998 119.9937 120.6043 120.6286 119.0647 120.2999 120.0052 119.4791 120.5122 120.2614 119.5546 120.1839 124.3842 111.7784 123.7791 124.05 120.7344 115.2154 118.8778 114.9999 126.1217 123.9209 117.5106 118.5685 119.0107 114.3162 126.6732 106.7893 108.7141 108.6713 111.8861 111.8822 108.7918 110.067 105.1872 109.8407 110.752 110.244 110.6397 111.0112 111.0051 109.1837 108.8186 108.3769 108.3695 107.9352 111.2192 111.0168 108.778 109.0607 108.7798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 D89 D90 D91 D92 2 2 3 3 14 14 2 2 3 3 8 8 26 26 20 20 20 25 25 24 24 24 1 1 30 30 22 22 46 46 21 21 46 46 23 23 22 22 24 24 22 22 24 24 23 23 28 28 36 36 23 23 23 36 36 36 1 1 16 16 1 1 15 15 14 14 20 20 14 14 17 17 14 14 29 29 15 15 31 31 16 16 32 32 6 6 6 34 34 34 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 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 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 25 25 25 25 25 25 25 25 8 8 8 8 8 8 14 14 14 14 14 14 20 20 26 26 26 24 24 25 25 25 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 23 23 23 23 28 28 28 28 28 28 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 27 27 27 27 27 27 27 27 21 30 21 30 21 30 15 16 15 16 15 16 5 15 37 38 39 11 12 27 34 35 7 9 7 9 7 8 7 8 10 11 10 11 9 11 12 13 9 10 6 12 10 13 6 11 10 12 10 12 43 44 45 43 44 45 17 20 17 20 18 29 18 29 19 31 19 31 4 5 4 5 19 32 19 32 18 33 18 33 17 33 17 33 40 41 42 40 41 42 40 41 -171.9202 -11.3937 59.876 -139.5976 -56.7069 103.8196 33.8795 -141.0594 165.4019 -9.5371 -77.5256 107.5355 -0.1364 -177.4443 59.8175 179.1605 -61.7455 0.1168 -179.8641 -179.9028 -59.0188 59.2416 -9.1492 171.0374 -169.7426 10.444 176.0392 -4.1407 -1.3891 178.431 1.2913 -178.4497 178.6858 -1.0552 -179.1632 0.5461 -0.4691 179.5707 179.4795 -0.2397 179.8291 -0.1927 0.1073 -179.9329 -179.7718 0.2491 0.2313 -179.731 179.4414 -0.5209 -178.7952 61.9549 -59.3187 2.0157 -117.2342 121.4922 -173.936 10.2756 0.7872 -175.0012 175.4441 -4.0163 0.5044 -178.956 -1.4545 179.4944 174.5536 -4.4975 -130.3053 52.3676 53.9008 -123.4264 -1.1446 179.5286 178.3125 -1.0144 0.8388 -179.2821 179.8781 -0.2427 0.486 -179.3923 179.8059 -0.0725 -60.517 60.6559 -179.937 -179.357 -58.1842 61.223 58.2688 179.4416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0524898603 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 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1.035770 2.465715 1.809958 3.800132 4.176283 3.392586 3.426962 3.799905 4.541650 5.118787 5.681792 5.920990 3.378691 2.062799 2.472961 2.991834 4.402737 6.478038 4.917191 7.916446 3.012166 4.757845 0.000000 4.940024 5.094094 6.001199 2.668883 3.626909 9.748500 5.989214 5.535566 6.656933 6.792912 8.045961 8.522149 7.691012 3.385513 2.142003 3.873747 1.083221 3.397604 2.154151 2.656980 5.916794 7.080114 7.586731 8.662453 10.263020 3.872522 11.573295 7.066282 4.955075 5.705532 0.000000 4.874992 5.896639 4.857467 6.034471 6.113735 11.065276 4.863900 5.769172 6.782244 8.042464 8.885332 10.212264 9.727158 3.384451 3.889249 2.145156 3.399605 1.083357 2.153860 5.383039 5.634813 7.878401 9.275192 9.963031 11.192440 7.467917 12.639956 9.105762 2.477445 6.583980 4.296639 0.000000 5.651981 6.272645 6.213513 4.913120 5.534395 11.097618 6.068511 6.432326 7.410554 8.219233 9.159960 10.146586 9.558950 3.856005 3.399943 3.395150 2.146661 2.150715 1.083740 4.627530 6.481289 8.215518 9.246326 10.038371 11.352467 6.255838 12.714366 8.955649 4.294046 6.952465 2.475106 2.486015 0.000000 8.352858 8.908843 8.881920 9.981937 7.738429 2.083345 6.556742 6.676022 4.542359 4.893818 2.645497 3.920790 6.084933 8.978288 9.237507 9.607020 10.111000 10.427874 10.665298 8.838939 5.911009 3.917408 4.839558 2.690028 1.091965 10.028139 2.169741 7.264251 9.636952 6.360168 10.502160 11.040761 11.439969 0.000000 8.312845 8.864851 9.042873 9.303027 7.136871 2.082815 6.531051 6.688108 4.544259 4.899706 2.649573 3.919703 6.084915 8.612463 8.644250 9.259067 9.343673 9.890164 9.932686 8.211630 5.904674 3.922477 4.841158 2.690860 1.091980 9.326960 2.169704 7.267190 9.464337 6.343387 9.598161 10.529240 10.601370 1.775676 0.000000 6.499608 5.891583 7.588518 6.458384 4.902863 4.596418 7.299290 5.426952 5.506397 3.201980 4.579727 2.450184 1.009811 7.442684 7.200993 8.732914 8.353216 9.688021 9.519412 5.980947 6.079780 4.263789 2.004238 3.763974 6.010539 5.757708 6.873676 2.143818 9.105850 4.401805 8.451936 10.688550 10.416775 6.330063 6.330024 0.000000 5.618463 4.941976 7.058902 2.093823 2.668213 8.106329 7.193732 5.622740 6.650173 5.430080 7.092942 6.409287 5.089420 5.215625 4.033595 6.452845 4.476890 6.723897 5.867642 2.661777 6.425875 6.265398 5.520425 7.083996 9.086973 1.090859 10.194060 4.531141 7.357236 5.064388 3.980319 7.785199 6.431867 9.545860 8.700940 5.514698 0.000000 5.927421 4.999745 7.251692 2.029100 3.728723 9.695573 8.058207 6.385774 7.858180 6.651313 8.565828 7.846090 6.185732 5.521243 4.371092 6.690904 4.713267 6.911694 6.041134 3.232513 7.383624 7.594918 6.812778 8.601943 10.715878 1.087507 11.863340 5.275757 7.586032 5.938043 4.199690 7.942190 6.554171 11.099956 10.371214 6.611417 1.792575 0.000000 4.856519 3.808433 6.222909 2.090821 2.692256 8.292357 7.007322 5.065220 6.546258 5.077894 7.157828 6.309530 4.489838 4.935809 4.065168 6.273011 4.893023 6.829705 6.239742 2.671719 6.163060 6.150784 5.191097 7.143044 9.385071 1.090604 10.561234 3.493541 7.026628 4.457527 4.704941 7.905325 6.982179 9.697504 9.163518 4.980010 1.789609 1.791152 0.000000 10.386963 10.711043 11.206413 10.928194 8.850691 2.644245 8.924987 8.753261 6.800999 6.530128 4.603901 4.704120 6.956895 10.781910 10.670032 11.562906 11.384569 12.198585 12.117455 9.997126 8.171516 5.883528 5.973359 3.915094 2.159751 10.660770 1.093088 8.348001 11.822283 8.216567 11.499052 12.900589 12.764287 3.078032 2.513702 6.829845 9.930373 11.641821 10.429974 0.000000 10.419217 10.747862 11.076854 11.512735 9.343476 2.645289 8.943642 8.744176 6.799688 6.526126 4.601687 4.705808 6.957727 11.076735 11.156801 11.843637 12.023163 12.638868 12.725567 10.519407 8.176067 5.880333 5.972732 3.915026 2.159671 11.280605 1.093082 8.346183 11.960967 8.229842 12.264749 13.321661 13.469629 2.513141 3.077958 6.830848 10.679871 12.296823 10.903279 1.777783 0.000000 10.625827 11.148575 11.249208 11.728976 9.557781 3.339669 8.750482 8.962238 6.789283 7.033732 4.797372 5.574051 7.879957 11.052094 11.134166 11.665631 11.847442 12.322874 12.412120 10.666593 8.169423 6.133025 6.741165 4.504314 2.137121 11.648801 1.093636 9.201466 11.788016 8.595021 12.092754 12.912332 13.065027 2.505016 2.504508 7.904448 10.992799 12.678311 11.417081 1.773314 1.773227 0.000000 5.506561 4.475544 6.606815 5.209584 4.267199 6.610471 7.231581 5.005659 6.033745 3.833003 5.955062 4.375760 2.071789 6.532131 6.273976 7.885749 7.486267 8.870022 8.694257 5.019864 6.086468 5.152071 3.324450 5.541499 7.930844 4.487334 8.969553 1.089291 8.283015 4.052000 7.604651 9.901739 9.621891 8.122870 8.119180 2.296311 4.664431 5.192803 3.473470 8.979146 8.983337 9.949712 0.000000 4.235205 3.433687 5.150709 5.290102 3.955313 6.186030 5.821645 3.605491 4.762607 2.816563 5.072517 4.072797 2.115678 5.572185 5.678581 6.824130 7.023427 7.970145 8.054670 4.734928 4.699508 4.080989 2.821843 4.974199 7.345200 5.043047 8.548420 1.093063 7.040653 2.735737 7.387403 8.931766 9.068893 7.319024 7.538716 2.856177 5.315094 5.894388 4.112047 8.760016 8.572129 9.437706 1.774231 0.000000 4.086422 3.253435 5.359454 3.817825 2.522354 6.172723 5.726970 3.556217 4.707076 2.776971 5.039266 4.061168 2.111800 4.894361 4.590251 6.259618 5.810168 7.190526 6.998750 3.365883 4.625546 4.038335 2.801740 4.954005 7.325938 3.422362 8.536804 1.091239 6.736772 2.622066 5.985848 8.229358 7.930943 7.507598 7.302395 2.872779 3.565161 4.357690 2.596569 8.570824 8.747174 9.422475 1.775874 1.775834 0.000000 4.714097 5.692113 5.132592 7.067480 4.972030 4.619563 2.425545 3.228268 1.014037 3.219785 2.403671 4.564247 5.485779 5.109311 5.654831 5.525804 6.513906 6.386242 6.837022 5.753571 2.023603 2.037718 4.298856 3.732970 4.535425 7.636490 6.026473 5.914239 5.501273 3.469168 7.159065 6.952399 7.681204 4.163456 4.154999 6.298915 7.430564 8.699396 7.463180 6.558549 6.563689 6.326857 6.997982 5.745601 5.685251 0.000000 C15H18N6O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2198,-.4981,1.5241;-2.3224,.921,1.8715;-2.6391,-1.5078,2.4911;-3.031,2.5052,-1.2515;-1.1006,1.4045,-.8874;5.441,-.0741,-.6493;-.6807,-2.9044,.5344;-.583,-.7064,1.1948;1.279,-1.7854,.2828;1.7284,.4665,.7037;3.3765,-.9848,-.1978;3.8983,1.3089,.1884;2.256,2.6766,1.059;-3.1051,-.795,-.0157;-3.1497,.1735,-1.0316;-3.8311,-1.9778,-.1111;-3.9579,-.069,-2.1427;-4.611,-2.2126,-1.2419;-4.6773,-1.258,-2.2517;-2.3054,1.4108,-1.0271;-.054,-1.8648,.6667;2.1543,-.7119,.2704;2.639,1.4658,.642;4.1941,.0756,-.2068;5.8816,-1.3842,-1.1135;-2.3007,3.7577,-1.3252;7.323,-1.2332,-1.543;.9254,2.9753,1.5763;-3.794,-2.7013,.692;-.0078,.1503,1.1055;-4.0076,.6739,-2.9295;-5.1708,-3.1367,-1.321;-5.2906,-1.4334,-3.1278;5.7733,-2.1002,-.2962;5.2409,-1.6955,-1.9412;2.9483,3.4105,1.0154;-1.5688,3.7172,-2.1331;-3.0544,4.5156,-1.5257;-1.803,3.9524,-.3745;7.4163,-.5055,-2.3533;7.9494,-.9119,-.7068;7.6942,-2.1975,-1.9011;.8899,4.0369,1.8178;.7151,2.4011,2.4823;.1577,2.7529,.8333;1.6528,-2.6558,-.079; 0.2747987 0.0976598 0.0882130 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= 736 736 736 736 736 MxSgAt= 46 MxSgA2= 46. 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= 732 RedAO= T EigKep= 1.36D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 9.45D-07 NBFU= 730 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= 738 738 738 738 738 MxSgAt= 46 MxSgA2= 46. 1 1.98091994e-01 1.24751386e+00 -2.39981668e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001719233 -0.003961057 0.005564132 0.000204102 0.016510707 -0.000032599 0.004639796 -0.005611603 -0.014876123 0.010785572 0.003269882 0.001002883 -0.017267519 0.002887872 0.001023658 -0.012520351 0.003582211 0.003063421 0.008109843 -0.015527339 -0.002999526 -0.003375524 0.005040179 -0.001355047 -0.000548248 -0.006310649 -0.000459509 0.009807092 0.002832634 -0.001639209 -0.003298965 -0.012403793 -0.000932484 -0.008471923 0.008189780 0.002772547 -0.001534137 0.007134602 0.001177880 0.002611592 -0.001117516 0.000673905 -0.000897409 0.001871093 0.001640825 0.000638301 -0.003867195 -0.004058475 0.001254117 0.000452185 0.005090212 0.002036984 -0.004179815 -0.000892022 0.002513950 -0.001692896 0.003577479 0.006353404 -0.009216153 -0.001623761 -0.004858806 0.004700911 0.001518490 0.001263779 0.000547988 -0.000183769 0.000924245 0.001403172 -0.000050564 0.002431356 0.000994195 -0.000315818 -0.003805303 -0.010732298 -0.000621955 -0.003738422 0.012359729 0.002988961 -0.003356554 -0.000932329 0.000533479 0.007851327 0.004383860 -0.000276752 -0.001298398 0.000919659 -0.001507852 -0.000936170 0.001978007 0.000958663 -0.000508718 0.001595435 0.000581933 0.000706302 -0.001412297 -0.000480089 0.000924545 -0.000747669 0.001205058 0.000996285 0.001274874 -0.001156702 0.001493828 0.001053970 0.000976508 -0.002189315 0.001430112 0.000564640 -0.000862340 -0.002576358 0.000767572 0.002153197 0.000147055 0.000244803 -0.000731986 -0.001965372 -0.001728577 0.000591989 0.001389382 0.001793314 -0.000052024 0.001812539 -0.001485998 -0.000605731 -0.002521469 -0.000195551 -0.000170037 0.002199032 0.000261612 0.000055073 -0.001491849 -0.001600805 0.000739421 -0.001822310 0.000818159 0.000222547 -0.001871097 -0.000326945 0.017267519 0.004565363 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1760.98900481617 -1760.98900524252 -0.000000426351 -1760.98900524332 -0.000000000800 -1760.98900524730 -0.000000003984 -1760.98900524734 -0.000000000042 -1760.98900524748 -0.000000000135 -1760.98900524725 0.000000000225 -1760.98900524744 -0.000000000191 -1760.98900525 8 1.755143924864e+03 -1.007785514822e+04 3.589019576950e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245551171 LenY= 4244972811 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) PT256848.700S 2022-03-16T17:50:23.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.664419 -0.273214 -0.151718 0.022104 -0.174944 -0.119661 -0.347252 -0.609735 -0.488841 -0.418647 -0.203259 -0.382945 -0.380199 0.054893 0.845702 -0.058503 -0.121527 -0.410465 -0.300547 -1.100573 0.384512 0.298073 0.200262 0.118286 0.018789 -0.206797 -0.545288 -0.272158 0.197499 0.533521 0.176269 0.174780 0.175808 0.178638 0.178613 0.365300 0.186959 0.179233 0.186195 0.155904 0.156023 0.165526 0.173379 0.179163 0.186751 0.409671 -0.00000 -89.09689 -19.18743 -19.17302 -19.14315 -19.14300 -19.13229 -19.12187 -14.37597 -14.36892 -14.34966 -14.32443 -14.32085 -14.31574 -10.34191 -10.32733 -10.31558 -10.31141 -10.29805 -10.23720 -10.22671 -10.22563 -10.22454 -10.20552 -10.20199 -10.19861 -10.19832 -10.19687 -10.16056 -8.15764 -6.12085 -6.12004 -6.11848 -1.15063 -1.12964 -1.10664 -1.08959 -1.04327 -1.04242 -1.03694 -0.98773 -0.95553 -0.93509 -0.89957 -0.89625 -0.88815 -0.80065 -0.79479 -0.77780 -0.73970 -0.72734 -0.72524 -0.69752 -0.66433 -0.65814 -0.64778 -0.63010 -0.61235 -0.59496 -0.58641 -0.57983 -0.56812 -0.55463 -0.53680 -0.52733 -0.52088 -0.50886 -0.50675 -0.49995 -0.49717 -0.48968 -0.48787 -0.48043 -0.47081 -0.46483 -0.46299 -0.46139 -0.45864 -0.43919 -0.43267 -0.41634 -0.41431 -0.40699 -0.40338 -0.40176 -0.39761 -0.39275 -0.38808 -0.38138 -0.37834 -0.37432 -0.37224 -0.35808 -0.35522 -0.35228 -0.34245 -0.33998 -0.32659 -0.32289 -0.31151 -0.30308 -0.29863 -0.29552 -0.28969 -0.28610 -0.28182 -0.28040 -0.25367 -0.07158 -0.04627 -0.04273 -0.01767 -0.00433 0.00137 0.00759 0.01148 0.01286 0.02059 0.02317 0.02350 0.03142 0.03400 0.03608 0.04035 0.04181 0.04291 0.04828 0.05088 0.05284 0.05575 0.06013 0.06357 0.06803 0.07060 0.07150 0.07653 0.07766 0.08145 0.08187 0.08543 0.08835 0.09563 0.09799 0.10077 0.10168 0.10487 0.10606 0.10768 0.11150 0.11828 0.11983 0.12249 0.12513 0.12945 0.12992 0.13764 0.13993 0.14113 0.14352 0.14878 0.15017 0.15189 0.15660 0.15970 0.16062 0.16345 0.16715 0.17076 0.17367 0.17625 0.17836 0.18013 0.18314 0.18746 0.18844 0.19061 0.19409 0.19442 0.19725 0.20130 0.20412 0.20566 0.20657 0.20941 0.21174 0.21384 0.21696 0.21783 0.22254 0.22346 0.22697 0.22959 0.23029 0.23488 0.23740 0.23790 0.24124 0.24357 0.24506 0.24683 0.24809 0.25222 0.25482 0.25636 0.25772 0.26223 0.26452 0.26715 0.26975 0.27155 0.27536 0.27892 0.28053 0.28378 0.28684 0.28798 0.29173 0.29322 0.29842 0.30021 0.30426 0.30542 0.30790 0.30965 0.31363 0.31566 0.31984 0.32276 0.32648 0.32925 0.33136 0.33539 0.33836 0.34232 0.34484 0.34908 0.35364 0.35778 0.35902 0.36484 0.36573 0.37071 0.37671 0.37783 0.38126 0.38355 0.38791 0.39418 0.39871 0.40067 0.40610 0.41094 0.41317 0.41701 0.42159 0.42582 0.42872 0.42995 0.43373 0.43808 0.44162 0.44786 0.45204 0.46396 0.46413 0.47134 0.47264 0.47614 0.49028 0.49900 0.50288 0.51132 0.51353 0.51895 0.52176 0.52866 0.53352 0.53653 0.53802 0.55003 0.55206 0.55360 0.56014 0.56225 0.56716 0.57086 0.57476 0.58449 0.59133 0.60289 0.60306 0.60849 0.61104 0.61804 0.62035 0.62719 0.63275 0.64136 0.64481 0.65145 0.65593 0.65924 0.66803 0.67413 0.68042 0.68187 0.68667 0.69336 0.69661 0.69919 0.70656 0.71130 0.71585 0.71650 0.72619 0.72841 0.73485 0.73678 0.74226 0.74863 0.75216 0.75468 0.76814 0.77181 0.77304 0.78061 0.78458 0.79721 0.80449 0.80791 0.81600 0.81966 0.83324 0.84098 0.84778 0.84985 0.85670 0.86285 0.86684 0.86963 0.88266 0.88414 0.88752 0.89892 0.90354 0.90972 0.91153 0.91532 0.92050 0.92683 0.93817 0.94275 0.95136 0.95925 0.96427 0.96501 0.97292 0.98847 0.99027 0.99613 0.99913 1.00872 1.01951 1.02284 1.02339 1.02975 1.03703 1.04167 1.04735 1.05523 1.05909 1.06665 1.07008 1.08516 1.08851 1.09313 1.10289 1.11167 1.11861 1.12281 1.12683 1.13733 1.14454 1.15988 1.17114 1.17617 1.18469 1.18704 1.19462 1.20249 1.21141 1.21388 1.22354 1.22787 1.23903 1.24526 1.24665 1.25104 1.25941 1.26460 1.26911 1.27423 1.27733 1.28668 1.29710 1.31506 1.31841 1.32805 1.33360 1.34213 1.34994 1.35623 1.36927 1.37660 1.38617 1.39320 1.40493 1.41293 1.43080 1.44771 1.46109 1.46218 1.47095 1.47650 1.48302 1.49173 1.49927 1.50531 1.51221 1.52464 1.52677 1.53173 1.54150 1.55640 1.55742 1.56024 1.56737 1.57044 1.57484 1.58350 1.58514 1.59987 1.61181 1.61452 1.62708 1.63581 1.65281 1.65433 1.66323 1.66581 1.66745 1.67116 1.68087 1.68315 1.69157 1.69472 1.70281 1.70858 1.71463 1.72689 1.73541 1.74053 1.74182 1.75087 1.75971 1.77267 1.77909 1.78032 1.78803 1.80162 1.80536 1.80794 1.81757 1.82944 1.83314 1.84128 1.85063 1.86361 1.87499 1.88459 1.89061 1.89569 1.90469 1.91967 1.92824 1.93914 1.95124 1.95388 1.96464 1.96939 1.97506 1.98762 1.99127 1.99387 1.99959 2.02589 2.03348 2.06353 2.06767 2.07061 2.08358 2.08867 2.09673 2.10804 2.12213 2.12683 2.13078 2.13596 2.14734 2.15763 2.17563 2.19375 2.19489 2.20341 2.22360 2.23554 2.25074 2.25824 2.26937 2.27259 2.28555 2.31355 2.32215 2.33776 2.35889 2.37194 2.38210 2.39285 2.40518 2.42183 2.43344 2.44516 2.46326 2.46777 2.47797 2.48959 2.49861 2.50881 2.51160 2.52219 2.53265 2.54464 2.55135 2.55578 2.56507 2.57059 2.57562 2.57865 2.59083 2.59617 2.61449 2.61903 2.62287 2.63550 2.65532 2.65944 2.66872 2.67149 2.67856 2.69847 2.70165 2.71838 2.72144 2.73420 2.74565 2.75099 2.76082 2.76655 2.77115 2.77237 2.78381 2.79551 2.79895 2.80693 2.81434 2.82015 2.82425 2.82901 2.83100 2.83332 2.83832 2.84770 2.85574 2.85977 2.86729 2.87512 2.88739 2.89282 2.89678 2.90170 2.91590 2.92175 2.92595 2.93775 2.93995 2.95613 2.95766 2.96414 2.97517 2.98239 3.01241 3.02226 3.03533 3.04830 3.04899 3.05952 3.08448 3.09100 3.09761 3.11814 3.12080 3.15312 3.17751 3.21067 3.21584 3.22455 3.23146 3.24209 3.27711 3.29380 3.30515 3.33735 3.34847 3.35897 3.38413 3.39290 3.40815 3.41562 3.47881 3.50639 3.52683 3.53578 3.54495 3.55598 3.57686 3.58396 3.60539 3.61152 3.66096 3.66967 3.70255 3.73807 3.75323 3.75661 3.78692 3.78881 3.80337 3.81715 3.82008 3.84055 3.85472 3.87391 3.88803 3.91941 3.94362 3.95166 3.96488 3.97608 3.98601 4.01048 4.02482 4.05822 4.07525 4.10586 4.13539 4.16170 4.25039 4.28562 4.37075 4.38815 4.47106 4.52214 4.68602 4.75686 4.81078 4.82785 4.86666 4.98435 5.01230 5.02401 5.05873 5.08428 5.09281 5.09920 5.14060 5.14911 5.16412 5.17967 5.23615 5.26329 5.30088 5.33038 5.35361 5.36347 5.40268 5.61719 5.81100 5.86272 5.91284 8.21251 17.38806 17.42801 17.59167 23.56458 23.80772 23.84544 23.85134 23.86858 23.88868 23.89785 23.91812 23.93923 23.94628 23.95994 23.97815 24.04988 24.07124 24.16924 35.51011 35.56689 35.62388 35.68909 35.72592 35.76398 49.88000 49.89691 49.93167 49.97192 50.00518 50.02898 189.32925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.418393 -0.275657 -0.164219 -0.036073 -0.208287 -0.139306 -0.340949 -0.483065 -0.470328 -0.376643 -0.197649 -0.372654 -0.370737 0.086017 0.718753 -0.025878 -0.143996 -0.383751 -0.332017 -0.754384 0.343622 0.277759 0.149293 0.111151 0.025361 -0.201060 -0.549114 -0.261487 0.201637 0.500793 0.180918 0.178363 0.178576 0.181686 0.181507 0.364522 0.190460 0.182555 0.187340 0.157017 0.157196 0.167659 0.174443 0.179315 0.186785 0.406133 -0.00000 2.45176950e-01 1.47898047e+00 -2.73753298e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6232 3.7592 -6.9581 7.9332 -151.1894 -148.6600 -170.2754 -10.4207 24.9793 10.0910 5.5189 8.0482 -13.5671 -10.4207 24.9793 10.0910 -22.3979 145.3396 -54.5639 5.2196 -127.1014 -124.4144 12.2646 25.2029 -20.7316 11.8152 -11038.0245 -2776.0132 -1801.3175 -289.7741 142.7573 -73.7908 37.6464 168.2040 17.0565 -2193.7819 -2101.1494 -800.4376 183.1386 125.4841 -40.6435 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1760.9890052 4.236E-9 7.388E-6 1.5027483,8.8890959,-10.3918442,1.4014046,20.9967076,-0.9712464 C01 [X(C15H18N6O6S1)] -0.4379423 0.5150337 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AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2886,-.003,-1.4893;2.3857,1.4519,-1.3528;2.7844,-.6467,-2.7018;2.8743,1.94,2.1526;.9902,1.02,1.3313;-5.4963,-.2891,.215;.7373,-2.5971,-1.4287;.6391,-.3034,-1.3492;-1.2545,-1.6155,-.954;-1.7192,.6524,-.6531;-3.3917,-1.009,-.3745;-3.9317,1.2873,-.0321;-2.2654,2.8598,-.3088;3.0844,-.7836,-.0749;3.0494,-.1956,1.1999;3.8252,-1.9352,-.3206;3.7932,-.7859,2.222;4.5393,-2.5245,.7209;4.5266,-1.9478,1.9867;2.184,.9784,1.5415;.1006,-1.5692,-1.2578;-2.1486,-.6019,-.6513;-2.6503,1.58,-.33;-4.2279,-.0069,-.0756;-5.9398,-1.6781,.2027;2.1177,3.1028,2.5802;-7.4071,-1.6711,.5657;-.9117,3.307,-.6166;3.8501,-2.3601,-1.3149;.0437,.4796,-1.0248;3.7813,-.3374,3.208;5.1104,-3.4257,.5327;5.0889,-2.3982,2.7964;-5.7689,-2.0916,-.7934;-5.3447,-2.2415,.9243;-2.9725,3.5416,-.0746;1.3392,2.8048,3.2838;2.8437,3.7537,3.0619;1.675,3.5955,1.7138;-7.5629,-1.2442,1.5599;-7.9876,-1.0955,-.16;-7.7814,-2.6986,.5692;-.8813,4.3896,-.4998;-.6362,3.0561,-1.6442;-.1864,2.8548,.0619;-1.6332,-2.5554,-.917; Gaussian 16 GINC-BELVIS4 APULGAR Optimization ethametsulfuron-methyl CONF462 octanol EM64L-G16RevC.01 132 C1[X(C15H18N6O6S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2886,-.003,-1.4893;2.3857,1.4519,-1.3528;2.7844,-.6467,-2.7018;2.8743,1.94,2.1526;.9902,1.02,1.3313;-5.4963,-.2891,.215;.7373,-2.5971,-1.4287;.6391,-.3034,-1.3492;-1.2545,-1.6155,-.954;-1.7192,.6524,-.6531;-3.3917,-1.009,-.3745;-3.9317,1.2873,-.0321;-2.2654,2.8598,-.3088;3.0844,-.7836,-.0749;3.0494,-.1956,1.1999;3.8252,-1.9352,-.3206;3.7932,-.7859,2.222;4.5393,-2.5245,.7209;4.5266,-1.9478,1.9867;2.184,.9784,1.5415;.1006,-1.5692,-1.2578;-2.1486,-.6019,-.6513;-2.6503,1.58,-.33;-4.2279,-.0069,-.0756;-5.9398,-1.6781,.2027;2.1177,3.1028,2.5802;-7.4071,-1.6711,.5657;-.9117,3.307,-.6166;3.8501,-2.3601,-1.3149;.0437,.4796,-1.0248;3.7813,-.3374,3.208;5.1104,-3.4257,.5327;5.0889,-2.3982,2.7964;-5.7689,-2.0916,-.7934;-5.3447,-2.2415,.9243;-2.9725,3.5416,-.0746;1.3392,2.8048,3.2838;2.8437,3.7537,3.0619;1.675,3.5955,1.7138;-7.5629,-1.2442,1.5599;-7.9876,-1.0955,-.16;-7.7814,-2.6986,.5692;-.8813,4.3896,-.4998;-.6362,3.0561,-1.6442;-.1864,2.8548,.0619;-1.6332,-2.5554,-.917; Optimization ethametsulfuron-methyl CONF462 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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/ethametsulfuron-methyl/octanol/CONF462/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 4 4 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 25 25 25 26 26 26 27 27 27 28 28 28 2 3 8 14 20 26 20 24 25 21 21 30 21 22 46 22 23 22 24 23 24 23 28 36 15 16 17 20 18 29 19 31 19 32 33 27 34 35 37 38 39 40 41 42 43 44 45 1.4646 1.4595 1.6825 1.8009 1.3322 1.4517 1.2129 1.3315 1.4582 1.2212 1.3786 1.0358 1.3895 1.3851 1.014 1.3258 1.3534 1.337 1.339 1.3477 1.3284 1.3366 1.4585 1.0098 1.4042 1.3911 1.3952 1.4979 1.3936 1.0816 1.394 1.0832 1.3911 1.0834 1.0837 1.5116 1.092 1.092 1.0909 1.0875 1.0906 1.0931 1.0931 1.0936 1.0893 1.0931 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 2 3 3 8 20 24 1 1 21 21 21 22 22 22 23 23 23 28 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 4 4 5 7 7 8 9 9 10 10 10 12 6 6 11 6 6 6 27 27 34 4 4 4 37 37 38 25 25 25 40 40 41 13 13 13 43 43 44 1 1 1 1 1 1 4 6 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 8 14 8 14 14 26 25 21 30 30 22 46 46 23 24 24 28 36 36 15 16 16 17 20 20 18 29 29 19 31 31 19 32 32 18 33 33 5 15 15 8 9 9 10 11 11 12 13 13 11 12 12 27 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.539 103.5662 109.1532 108.8718 108.1318 106.8891 116.314 119.3304 123.5292 117.0439 116.6693 130.7657 113.7764 115.4136 115.1688 113.5102 114.6029 123.8835 116.6463 119.4655 121.3636 117.0872 121.3501 118.3351 123.3395 118.1963 119.3998 119.9937 120.6043 120.6286 119.0647 120.2999 120.0052 119.4791 120.5122 120.2614 119.5546 120.1839 124.3842 111.7784 123.7791 124.05 120.7344 115.2154 118.8778 114.9999 126.1217 123.9209 117.5106 118.5685 119.0107 114.3162 126.6732 106.7893 108.7141 108.6713 111.8861 111.8822 108.7918 110.067 105.1872 109.8407 110.752 110.244 110.6397 111.0112 111.0051 109.1837 108.8186 108.3769 108.3695 107.9352 111.2192 111.0168 108.778 109.0607 108.7798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D86 D87 D88 D89 D90 D91 D92 D93 2 2 3 3 14 14 2 2 3 3 8 8 26 26 20 20 20 25 25 24 24 24 1 1 30 30 22 22 46 46 21 21 46 46 23 23 22 22 24 24 22 22 24 24 23 23 28 28 36 36 23 23 23 36 36 36 1 1 16 16 1 1 15 15 14 14 20 20 14 14 17 17 14 14 29 29 15 15 31 31 16 16 32 32 6 6 6 34 34 34 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 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 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 25 25 25 25 25 25 25 25 25 8 8 8 8 8 8 14 14 14 14 14 14 20 20 26 26 26 24 24 25 25 25 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 23 23 23 23 28 28 28 28 28 28 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 27 27 27 27 27 27 27 27 27 21 30 21 30 21 30 15 16 15 16 15 16 5 15 37 38 39 11 12 27 34 35 7 9 7 9 7 8 7 8 10 11 10 11 9 11 12 13 9 10 6 12 10 13 6 11 10 12 10 12 43 44 45 43 44 45 17 20 17 20 18 29 18 29 19 31 19 31 4 5 4 5 19 32 19 32 18 33 18 33 17 33 17 33 40 41 42 40 41 42 40 41 42 -171.9202 -11.3937 59.876 -139.5976 -56.7069 103.8196 33.8795 -141.0594 165.4019 -9.5371 -77.5256 107.5355 -0.1364 -177.4443 59.8175 179.1605 -61.7455 0.1168 -179.8641 -179.9028 -59.0188 59.2416 -9.1492 171.0374 -169.7426 10.444 176.0392 -4.1407 -1.3891 178.431 1.2913 -178.4497 178.6858 -1.0552 -179.1632 0.5461 -0.4691 179.5707 179.4795 -0.2397 179.8291 -0.1927 0.1073 -179.9329 -179.7718 0.2491 0.2313 -179.731 179.4414 -0.5209 -178.7952 61.9549 -59.3187 2.0157 -117.2342 121.4922 -173.936 10.2756 0.7872 -175.0012 175.4441 -4.0163 0.5044 -178.956 -1.4545 179.4944 174.5536 -4.4975 -130.3053 52.3676 53.9008 -123.4264 -1.1446 179.5286 178.3125 -1.0144 0.8388 -179.2821 179.8781 -0.2427 0.486 -179.3923 179.8059 -0.0725 -60.517 60.6559 -179.937 -179.357 -58.1842 61.223 58.2688 179.4416 -61.1512 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00098 0.00286 0.00309 0.00371 0.00410 0.00435 0.00445 0.00498 0.00707 0.00829 0.00913 0.01270 0.01278 0.01458 0.01635 0.01695 0.01783 0.01794 0.02002 0.02152 0.02204 0.02258 0.02399 0.02535 0.02754 0.02799 0.03561 0.04337 0.04460 0.04583 0.04615 0.05296 0.05759 0.06053 0.06080 0.06275 0.06844 0.06876 0.08175 0.08298 0.09072 0.09562 0.10835 0.10961 0.11400 0.11850 0.11957 0.12161 0.12169 0.12339 0.12421 0.12455 0.12490 0.12547 0.12989 0.13483 0.14838 0.16110 0.16555 0.17056 0.17220 0.18029 0.18138 0.18387 0.18502 0.18611 0.18931 0.19191 0.19357 0.19779 0.20446 0.21324 0.21583 0.22765 0.23139 0.23186 0.23448 0.23946 0.24228 0.24777 0.25596 0.26541 0.27101 0.27655 0.29243 0.30486 0.31285 0.32368 0.33045 0.33142 0.33271 0.33484 0.33569 0.33580 0.34016 0.34122 0.34247 0.34362 0.34621 0.34970 0.35049 0.35752 0.35867 0.36020 0.36253 0.36273 0.36590 0.36652 0.37623 0.38559 0.40647 0.41307 0.42013 0.43204 0.45412 0.45643 0.46052 0.46099 0.46340 0.47016 0.50354 0.50600 0.53508 0.56199 0.56426 0.58026 0.59205 0.61511 0.63275 0.79545 0.82947 1.05857 Angle between quadratic step and forces= 80.19 degrees. 1 2 3 0.00096029 0.00000202 0.00000000 0.00000178 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D86 D87 D88 D89 D90 D91 D92 D93 2.76764 2.75814 3.17944 3.40313 2.51741 2.74330 2.29202 2.51612 2.75550 2.30766 2.60516 1.95732 2.62570 2.61746 1.91625 2.50537 2.55752 2.52658 2.53034 2.54678 2.51029 2.52586 2.75620 1.90827 2.65364 2.62888 2.63647 2.83069 2.63351 2.04389 2.63432 2.04699 2.62878 2.04725 2.04797 2.85645 2.06352 2.06354 2.06142 2.05509 2.06094 2.06564 2.06563 2.06667 2.05846 2.06559 2.06214 2.08635 1.80757 1.90508 1.90017 1.88726 1.86557 2.03006 2.08271 2.15599 2.04280 2.03626 2.28229 1.98577 2.01435 2.01007 1.98113 2.00020 2.16218 2.03586 2.08507 2.11819 2.04356 2.11796 2.06534 2.15268 2.06291 2.08392 2.09428 2.10494 2.10537 2.07807 2.09963 2.09449 2.08530 2.10333 2.09896 2.08662 2.09760 2.17091 1.95090 2.16035 2.16508 2.10721 2.01089 2.07481 2.00713 2.20124 2.16283 2.05095 2.06941 2.07713 1.99519 2.21086 1.86382 1.89742 1.89667 1.95278 1.95271 1.89877 1.92103 1.83586 1.91708 1.93299 1.92412 1.93103 1.93751 1.93740 1.90561 1.89924 1.89153 1.89141 1.88383 1.94114 1.93761 1.89853 1.90347 1.89857 -3.00057 -0.19886 1.04503 -2.43644 -0.98972 1.81199 0.59131 -2.46195 2.88681 -0.16645 -1.35308 1.87685 -0.00238 -3.09699 1.04401 3.12694 -1.07766 0.00204 -3.13922 -3.13990 -1.03007 1.03396 -0.15968 2.98517 -2.96257 0.18228 3.07246 -0.07227 -0.02424 3.11421 0.02254 -3.11453 3.11865 -0.01842 -3.12699 0.00953 -0.00819 3.13410 3.13251 -0.00418 3.13861 -0.00336 0.00187 -3.14042 -3.13761 0.00435 0.00404 -3.13690 3.13184 -0.00909 -3.12057 1.08132 -1.03531 0.03518 -2.04612 2.12044 -3.03576 0.17934 0.01374 -3.05435 3.06208 -0.07010 0.00880 -3.12337 -0.02539 3.13277 3.04654 -0.07850 -2.27426 0.91399 0.94075 -2.15420 -0.01998 3.13336 3.11214 -0.01770 0.01464 -3.12906 3.13947 -0.00424 0.00848 -3.13099 3.13820 -0.00127 -1.05622 1.05864 -3.14049 -3.13037 -1.01551 1.06854 1.01698 3.13185 -1.06729 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 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-0.00854 3.13352 3.13253 -0.00418 3.13843 -0.00355 0.00207 -3.13999 -3.13752 0.00444 0.00541 -3.13574 3.12969 -0.01146 -3.11757 1.08413 -1.03256 0.04180 -2.03970 2.12681 -3.03566 0.17948 0.01371 -3.05433 3.06199 -0.07022 0.00884 -3.12337 -0.02538 3.13275 3.04651 -0.07855 -2.27403 0.91433 0.94101 -2.15382 -0.02000 3.13334 3.11215 -0.01770 0.01464 -3.12909 3.13949 -0.00424 0.00849 -3.13095 3.13821 -0.00123 -1.05624 1.05867 -3.14049 -3.13038 -1.01547 1.06855 1.01695 3.13186 -1.06730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.006562 0.000960 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.921160e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 760 A 732 A 732 1166 760 107 107 2972.7548363845 46 46 46 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 -0.0531381861 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.464570 0.000000 1.459545 2.526456 0.000000 4.169129 3.572773 5.501277 0.000000 3.269215 3.055806 4.718289 2.251818 0.000000 7.974335 8.222763 8.786566 8.876363 6.710782 0.000000 3.023070 4.372300 3.100754 6.162595 4.556850 6.847351 0.000000 1.682487 2.476235 2.559221 4.721410 3.009924 6.331581 2.297167 0.000000 3.929332 4.776880 4.506115 6.272132 4.148171 4.595508 2.270710 2.337351 0.000000 4.146264 4.240184 5.115381 5.534514 3.378511 3.988206 4.146741 2.638118 2.334505 0.000000 5.875409 6.355434 6.609917 7.372011 5.121377 2.301084 4.547763 4.206546 2.295951 2.373855 0.000000 6.517671 6.456022 7.481499 7.177746 5.114221 2.234737 6.232076 5.015647 4.055089 2.384036 2.383737 0.000000 5.507088 4.970354 6.597114 5.772423 4.083334 4.541842 6.328342 4.418586 4.633187 2.299866 4.030002 2.307755 0.000000 1.800857 2.668097 2.647510 3.524720 3.100941 8.599813 3.260448 2.798991 4.504565 5.046960 6.486996 7.315468 6.476833 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7.033732 4.797372 5.574051 7.879957 11.052094 11.134166 11.665631 11.847442 12.322874 12.412120 10.666593 8.169423 6.133025 6.741165 4.504314 2.137121 11.648801 1.093636 9.201466 11.788016 8.595021 12.092754 12.912332 13.065027 2.505016 2.504508 7.904448 10.992799 12.678311 11.417081 1.773314 1.773227 0.000000 5.506561 4.475544 6.606815 5.209584 4.267199 6.610471 7.231581 5.005659 6.033745 3.833003 5.955062 4.375760 2.071789 6.532131 6.273976 7.885749 7.486267 8.870022 8.694257 5.019864 6.086468 5.152071 3.324450 5.541499 7.930844 4.487334 8.969553 1.089291 8.283015 4.052000 7.604651 9.901739 9.621891 8.122870 8.119180 2.296311 4.664431 5.192803 3.473470 8.979146 8.983337 9.949712 0.000000 4.235205 3.433687 5.150709 5.290102 3.955313 6.186030 5.821645 3.605491 4.762607 2.816563 5.072517 4.072797 2.115678 5.572185 5.678581 6.824130 7.023427 7.970145 8.054670 4.734928 4.699508 4.080989 2.821843 4.974199 7.345200 5.043047 8.548420 1.093063 7.040653 2.735737 7.387403 8.931766 9.068893 7.319024 7.538716 2.856177 5.315094 5.894388 4.112047 8.760016 8.572129 9.437706 1.774231 0.000000 4.086422 3.253435 5.359454 3.817825 2.522354 6.172723 5.726970 3.556217 4.707076 2.776971 5.039266 4.061168 2.111800 4.894361 4.590251 6.259618 5.810168 7.190526 6.998750 3.365883 4.625546 4.038335 2.801740 4.954005 7.325938 3.422362 8.536804 1.091239 6.736772 2.622066 5.985848 8.229358 7.930943 7.507598 7.302395 2.872779 3.565161 4.357690 2.596569 8.570824 8.747174 9.422475 1.775874 1.775834 0.000000 4.714097 5.692113 5.132592 7.067480 4.972030 4.619563 2.425545 3.228268 1.014037 3.219785 2.403671 4.564247 5.485779 5.109311 5.654831 5.525804 6.513906 6.386242 6.837022 5.753571 2.023603 2.037718 4.298856 3.732970 4.535425 7.636490 6.026473 5.914239 5.501273 3.469168 7.159065 6.952399 7.681204 4.163456 4.154999 6.298915 7.430564 8.699396 7.463180 6.558549 6.563689 6.326857 6.997982 5.745601 5.685251 0.000000 C15H18N6O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2198,-.4981,1.5241;-2.3224,.921,1.8715;-2.6391,-1.5078,2.4911;-3.031,2.5052,-1.2515;-1.1006,1.4045,-.8874;5.441,-.0741,-.6493;-.6807,-2.9044,.5344;-.583,-.7064,1.1948;1.279,-1.7854,.2828;1.7284,.4665,.7037;3.3765,-.9848,-.1978;3.8983,1.3089,.1884;2.256,2.6766,1.059;-3.1051,-.795,-.0157;-3.1497,.1735,-1.0316;-3.8311,-1.9778,-.1111;-3.9579,-.069,-2.1427;-4.611,-2.2126,-1.2419;-4.6773,-1.258,-2.2517;-2.3054,1.4108,-1.0271;-.054,-1.8648,.6667;2.1543,-.7119,.2704;2.639,1.4658,.642;4.1941,.0756,-.2068;5.8816,-1.3842,-1.1135;-2.3007,3.7577,-1.3252;7.323,-1.2332,-1.543;.9254,2.9753,1.5763;-3.794,-2.7013,.692;-.0078,.1503,1.1055;-4.0076,.6739,-2.9295;-5.1708,-3.1367,-1.321;-5.2906,-1.4334,-3.1278;5.7733,-2.1002,-.2962;5.2409,-1.6955,-1.9412;2.9483,3.4105,1.0154;-1.5688,3.7172,-2.1331;-3.0544,4.5156,-1.5257;-1.803,3.9524,-.3745;7.4163,-.5055,-2.3533;7.9494,-.9119,-.7068;7.6942,-2.1975,-1.9011;.8899,4.0369,1.8178;.7151,2.4011,2.4823;.1577,2.7529,.8333;1.6528,-2.6558,-.079; 0.2747987 0.0976598 0.0882130 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= 732 RedAO= T EigKep= 1.36D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 9.45D-07 NBFU= 730 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= 738 734 734 734 738 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.98900524742 -1760.98900525 1 1.755143924955e+03 -1.007785514953e+04 3.589019578169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245551171 LenY= 4244972811 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 14339 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.67D-14 1.00D-09 XBig12= 2.88D+02 6.80D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.67D-14 1.00D-09 XBig12= 6.25D+01 1.21D+00. 138 vectors produced by pass 2 Test12= 6.67D-14 1.00D-09 XBig12= 5.10D-01 8.18D-02. 138 vectors produced by pass 3 Test12= 6.67D-14 1.00D-09 XBig12= 3.27D-03 4.87D-03. 138 vectors produced by pass 4 Test12= 6.67D-14 1.00D-09 XBig12= 9.66D-06 2.05D-04. 124 vectors produced by pass 5 Test12= 6.67D-14 1.00D-09 XBig12= 1.76D-08 8.03D-06. 59 vectors produced by pass 6 Test12= 6.67D-14 1.00D-09 XBig12= 2.32D-11 4.16D-07. 5 vectors produced by pass 7 Test12= 6.67D-14 1.00D-09 XBig12= 3.25D-14 2.34D-08. 1 vectors produced by pass 8 Test12= 6.67D-14 1.00D-09 XBig12= 5.22D-17 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 879 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 356.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.270 29.929 390.886 1.647 13.146 286.464 404.441 35.356 442.082 3.133 10.765 326.388 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT173907.500S 2022-03-16T19:51:20.000 -89.09689 -19.18743 -19.17302 -19.14315 -19.14300 -19.13229 -19.12187 -14.37597 -14.36892 -14.34966 -14.32443 -14.32085 -14.31574 -10.34191 -10.32733 -10.31558 -10.31141 -10.29805 -10.23720 -10.22671 -10.22563 -10.22454 -10.20552 -10.20199 -10.19861 -10.19832 -10.19687 -10.16056 -8.15764 -6.12085 -6.12004 -6.11848 -1.15063 -1.12964 -1.10664 -1.08959 -1.04327 -1.04242 -1.03694 -0.98773 -0.95553 -0.93509 -0.89957 -0.89625 -0.88815 -0.80065 -0.79479 -0.77780 -0.73970 -0.72734 -0.72524 -0.69752 -0.66433 -0.65814 -0.64778 -0.63010 -0.61235 -0.59496 -0.58641 -0.57983 -0.56812 -0.55463 -0.53680 -0.52733 -0.52088 -0.50886 -0.50675 -0.49995 -0.49717 -0.48968 -0.48787 -0.48043 -0.47081 -0.46483 -0.46299 -0.46139 -0.45864 -0.43919 -0.43267 -0.41634 -0.41431 -0.40699 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1.69157 1.69472 1.70281 1.70858 1.71463 1.72689 1.73541 1.74053 1.74182 1.75087 1.75971 1.77267 1.77909 1.78032 1.78803 1.80162 1.80536 1.80794 1.81757 1.82944 1.83314 1.84128 1.85063 1.86361 1.87499 1.88459 1.89061 1.89569 1.90469 1.91967 1.92824 1.93914 1.95124 1.95388 1.96464 1.96939 1.97506 1.98762 1.99127 1.99387 1.99959 2.02589 2.03348 2.06353 2.06767 2.07061 2.08358 2.08867 2.09673 2.10804 2.12213 2.12683 2.13078 2.13596 2.14734 2.15763 2.17563 2.19375 2.19489 2.20341 2.22360 2.23554 2.25074 2.25824 2.26937 2.27259 2.28555 2.31355 2.32215 2.33776 2.35889 2.37194 2.38210 2.39285 2.40518 2.42183 2.43344 2.44516 2.46326 2.46777 2.47797 2.48959 2.49861 2.50881 2.51160 2.52219 2.53265 2.54464 2.55135 2.55578 2.56507 2.57059 2.57562 2.57865 2.59083 2.59617 2.61449 2.61903 2.62287 2.63550 2.65532 2.65944 2.66872 2.67149 2.67856 2.69847 2.70165 2.71838 2.72144 2.73420 2.74565 2.75099 2.76082 2.76655 2.77115 2.77237 2.78381 2.79551 2.79895 2.80693 2.81434 2.82015 2.82425 2.82901 2.83100 2.83332 2.83832 2.84770 2.85574 2.85977 2.86729 2.87512 2.88739 2.89282 2.89678 2.90170 2.91590 2.92175 2.92595 2.93775 2.93995 2.95613 2.95766 2.96414 2.97517 2.98239 3.01241 3.02226 3.03533 3.04830 3.04899 3.05952 3.08448 3.09100 3.09761 3.11814 3.12080 3.15312 3.17751 3.21067 3.21584 3.22455 3.23146 3.24209 3.27711 3.29380 3.30515 3.33735 3.34847 3.35897 3.38413 3.39290 3.40815 3.41562 3.47881 3.50639 3.52683 3.53578 3.54495 3.55598 3.57686 3.58396 3.60539 3.61152 3.66096 3.66967 3.70255 3.73807 3.75323 3.75661 3.78692 3.78881 3.80337 3.81715 3.82008 3.84055 3.85472 3.87391 3.88803 3.91941 3.94362 3.95166 3.96488 3.97608 3.98601 4.01048 4.02482 4.05822 4.07525 4.10586 4.13539 4.16170 4.25039 4.28562 4.37075 4.38815 4.47106 4.52214 4.68602 4.75686 4.81078 4.82785 4.86666 4.98435 5.01230 5.02401 5.05873 5.08428 5.09281 5.09920 5.14060 5.14911 5.16412 5.17967 5.23615 5.26329 5.30088 5.33038 5.35361 5.36347 5.40268 5.61719 5.81100 5.86272 5.91284 8.21251 17.38806 17.42801 17.59167 23.56458 23.80772 23.84544 23.85134 23.86858 23.88868 23.89785 23.91812 23.93923 23.94628 23.95994 23.97815 24.04988 24.07124 24.16924 35.51011 35.56689 35.62388 35.68909 35.72592 35.76398 49.88000 49.89691 49.93167 49.97192 50.00518 50.02898 189.32925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.418393 -0.275657 -0.164219 -0.036073 -0.208287 -0.139306 -0.340949 -0.483065 -0.470328 -0.376643 -0.197649 -0.372654 -0.370737 0.086017 0.718753 -0.025878 -0.143996 -0.383751 -0.332017 -0.754383 0.343622 0.277759 0.149293 0.111151 0.025361 -0.201060 -0.549114 -0.261487 0.201637 0.500793 0.180918 0.178363 0.178576 0.181686 0.181507 0.364522 0.190460 0.182555 0.187340 0.157017 0.157196 0.167659 0.174443 0.179315 0.186785 0.406133 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O O O N N N N N N C C C C C C C C C C C C C C C 0.418393 -0.275657 -0.164219 -0.036073 -0.208287 -0.139306 -0.340949 0.017728 -0.064195 -0.376643 -0.197649 -0.372654 -0.006215 0.086017 0.718753 0.175759 0.036921 -0.205389 -0.153441 -0.754383 0.343622 0.277759 0.149293 0.111151 0.388554 0.359295 -0.067242 0.279056 0.00000 2.45176902e-01 1.47898018e+00 -2.73753303e+00 3.93269715e+02 2.99285699e+01 3.90886273e+02 1.64685943e+00 1.31457652e+01 2.86464279e+02 -3.9469 -0.0007 -0.0004 0.0012 3.5914 11.7883 14.7401 26.8253 37.7605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4602 26.3998 37.7490 45.8282 48.0916 64.8472 75.6395 84.7076 97.8058 100.6309 111.3357 121.0708 122.1221 141.9680 149.8273 159.8114 172.9951 177.5023 188.4020 202.6726 225.6133 238.7951 245.4811 257.6926 272.4785 278.7774 281.8142 313.5244 332.2721 342.1625 352.6984 375.7684 395.1118 429.7195 443.8896 464.8928 475.8149 516.9046 552.4298 561.8354 564.5203 594.0573 631.8097 661.5310 667.6225 697.6702 703.9160 726.3872 728.7095 733.3254 745.4807 760.4250 764.1682 785.9576 798.6082 824.7703 835.6761 842.4784 867.7727 895.9193 899.0397 956.1029 986.8461 998.8594 1012.3785 1015.5906 1020.4151 1041.4556 1050.8448 1067.2140 1097.5532 1110.7051 1130.9729 1134.0312 1153.8248 1158.8183 1169.3672 1172.2961 1180.3801 1193.0160 1201.0458 1212.8789 1244.6717 1270.3007 1292.1377 1293.1856 1298.3030 1307.7205 1332.3078 1357.4839 1381.8677 1406.7582 1418.4369 1441.4625 1444.5311 1463.0074 1467.5511 1473.0107 1474.5919 1478.9941 1480.3705 1481.0408 1482.8688 1500.9043 1504.2851 1506.6552 1517.1494 1568.8194 1606.2887 1611.5641 1626.5858 1628.5828 1712.8037 1734.2467 3032.5719 3040.4302 3055.4840 3056.9578 3093.4769 3102.7992 3104.9658 3117.1087 3138.9034 3141.9276 3166.6205 3168.1526 3183.7020 3195.3938 3203.5649 3218.0420 3574.4370 3627.8608 5.5445 5.1867 5.4240 6.3545 5.0885 4.9449 4.9913 2.2399 3.9954 5.5704 4.0911 2.1456 3.1009 2.4648 2.6021 4.6245 1.2544 5.2447 7.0799 5.1715 6.6103 4.9225 4.8939 9.0695 7.5546 1.3820 4.0208 5.0329 10.0872 4.9038 5.7694 5.8383 5.0136 6.8137 5.7403 7.8468 1.1059 6.3046 7.9160 7.1580 5.4047 1.0908 7.0254 6.3378 6.4928 1.4402 4.5546 5.1607 6.6933 6.3194 10.8571 5.0997 1.6879 5.9930 3.2342 9.6822 1.1145 5.1530 4.9785 3.0498 1.4577 6.5330 1.4172 8.6759 3.2141 4.7340 1.3464 7.9889 4.1431 2.8500 6.9865 3.0504 2.2523 2.9029 1.2789 1.7012 1.2820 1.5298 4.1189 1.1056 2.0985 1.6009 3.8697 10.0048 5.0496 4.6975 1.6041 1.0933 7.0716 2.2084 2.5270 1.5154 1.6108 1.7544 1.7320 2.0288 1.2170 1.0371 1.0469 1.0417 1.0677 1.4674 1.0598 1.0907 2.3833 1.3695 1.9986 4.0341 5.5956 5.6299 4.7618 6.0047 6.9600 11.6208 1.0351 1.0359 1.0292 1.0575 1.1060 1.1013 1.1032 1.1087 1.1089 1.1035 1.0831 1.1074 1.0882 1.0917 1.0964 1.0942 1.0781 1.0785 0.0007 0.0021 0.0046 0.0079 0.0069 0.0123 0.0168 0.0095 0.0225 0.0332 0.0299 0.0185 0.0272 0.0293 0.0344 0.0696 0.0221 0.0974 0.1481 0.1252 0.1982 0.1654 0.1738 0.3548 0.3305 0.0633 0.1881 0.2915 0.6562 0.3383 0.4229 0.4857 0.4611 0.7413 0.6664 0.9992 0.1475 0.9925 1.4233 1.3312 1.0148 0.2268 1.6523 1.6341 1.7051 0.4130 1.3297 1.6043 2.0941 2.0023 3.5550 1.7374 0.5807 2.1812 1.2153 3.8805 0.4586 2.1549 2.2088 1.4423 0.6942 3.5186 0.8131 5.1000 1.9408 2.8768 0.8260 5.1052 2.6956 1.9125 4.9586 2.2172 1.6974 2.1995 1.0031 1.3460 1.0329 1.2387 3.3812 0.9271 1.7835 1.3876 3.5321 9.5120 4.9674 4.6284 1.5930 1.1016 7.3957 2.3978 2.8431 1.7669 1.9095 2.1478 2.1294 2.5584 1.5443 1.3258 1.3412 1.3425 1.3787 1.8965 1.3730 1.4476 3.1776 1.8316 2.7104 5.8498 8.5063 8.6148 7.4229 9.3834 12.0302 20.5925 5.6087 5.6420 5.6614 5.8223 6.2359 6.2467 6.2665 6.3473 6.4371 6.4184 6.3991 6.5491 6.4989 6.5676 6.6294 6.6764 8.1157 8.3631 0.9795 0.1201 1.3969 3.5100 0.6618 4.6257 1.4365 13.3925 3.6609 1.2336 2.4782 0.4180 1.9299 0.0151 0.7647 1.3242 1.1284 9.5214 3.4808 2.3466 7.1416 10.0170 4.7599 7.0629 9.1306 2.2680 0.2914 15.8701 10.8722 3.9686 8.9348 2.9880 13.3119 27.9513 20.0237 33.2144 144.2392 219.4069 164.6908 18.2718 66.2904 154.5131 56.7576 13.3728 14.4565 70.2841 27.6522 45.5892 35.1322 9.3918 18.1776 54.8695 48.9740 59.3541 28.4408 94.8487 0.0973 8.1891 84.8357 43.6089 0.5569 27.1206 2.9152 13.1806 126.9841 14.0714 0.4328 125.2146 215.2416 56.9523 255.0746 145.4203 14.5507 197.5353 0.2398 34.1175 2.2836 6.9996 61.8703 0.8921 62.0316 47.9334 472.8883 1002.8628 260.8370 299.6950 40.9816 2.2109 15.6972 1084.3301 190.8019 59.3394 277.9964 107.2246 1530.8545 7.7957 30.2121 13.0717 17.8682 31.2832 52.0159 268.9577 6.2980 105.9090 34.4043 78.1063 511.1859 1102.7908 10.6806 320.9174 1430.8119 32.2133 644.9038 665.0874 23.0080 41.5080 25.7330 21.2892 0.8868 33.4796 14.6218 59.5540 16.9644 41.5999 1343.1949 17.7558 2.0743 4.0566 3.0779 6.3571 186.7922 176.9680 0.03 -0.01 -0.02 0.03 -0.02 0.00 0.09 -0.03 -0.02 -0.12 0.02 0.07 -0.09 0.04 -0.04 0.08 -0.03 0.10 0.02 0.01 -0.11 0.02 0.01 -0.09 0.02 0.01 -0.11 0.02 0.01 -0.10 0.05 -0.01 -0.01 0.06 -0.01 0.01 0.03 0.01 -0.07 -0.03 -0.00 0.01 -0.09 0.02 0.03 -0.02 -0.01 0.02 -0.14 0.03 0.07 -0.06 0.00 0.06 -0.12 0.02 0.08 -0.10 0.03 0.02 0.02 0.01 -0.10 0.03 0.01 -0.07 0.03 0.00 -0.05 0.06 -0.02 0.03 0.10 -0.04 0.14 -0.14 0.03 0.06 0.13 -0.07 0.24 0.01 0.02 -0.14 0.03 -0.02 0.01 0.02 0.01 -0.09 -0.18 0.04 0.08 -0.06 -0.00 0.06 -0.16 0.03 0.10 0.03 -0.04 0.14 0.15 -0.04 0.10 0.04 -0.00 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Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H18N6O6S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 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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=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ethametsulfuron-methyl CONF462 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 760 A 732 A 732 1166 760 107 107 2972.7548363845 46 46 46 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 -0.0531381861 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.464570 0.000000 1.459545 2.526456 0.000000 4.169129 3.572773 5.501277 0.000000 3.269215 3.055806 4.718289 2.251818 0.000000 7.974335 8.222763 8.786566 8.876363 6.710782 0.000000 3.023070 4.372300 3.100754 6.162595 4.556850 6.847351 0.000000 1.682487 2.476235 2.559221 4.721410 3.009924 6.331581 2.297167 0.000000 3.929332 4.776880 4.506115 6.272132 4.148171 4.595508 2.270710 2.337351 0.000000 4.146264 4.240184 5.115381 5.534514 3.378511 3.988206 4.146741 2.638118 2.334505 0.000000 5.875409 6.355434 6.609917 7.372011 5.121377 2.301084 4.547763 4.206546 2.295951 2.373855 0.000000 6.517671 6.456022 7.481499 7.177746 5.114221 2.234737 6.232076 5.015647 4.055089 2.384036 2.383737 0.000000 5.507088 4.970354 6.597114 5.772423 4.083334 4.541842 6.328342 4.418586 4.633187 2.299866 4.030002 2.307755 0.000000 1.800857 2.668097 2.647510 3.524720 3.100941 8.599813 3.260448 2.798991 4.504565 5.046960 6.486996 7.315468 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2198,-.4981,1.5241;-2.3224,.921,1.8715;-2.6391,-1.5078,2.4911;-3.031,2.5052,-1.2515;-1.1006,1.4045,-.8874;5.441,-.0741,-.6493;-.6807,-2.9044,.5344;-.583,-.7064,1.1948;1.279,-1.7854,.2828;1.7284,.4665,.7037;3.3765,-.9848,-.1978;3.8983,1.3089,.1884;2.256,2.6766,1.059;-3.1051,-.795,-.0157;-3.1497,.1735,-1.0316;-3.8311,-1.9778,-.1111;-3.9579,-.069,-2.1427;-4.611,-2.2126,-1.2419;-4.6773,-1.258,-2.2517;-2.3054,1.4108,-1.0271;-.054,-1.8648,.6667;2.1543,-.7119,.2704;2.639,1.4658,.642;4.1941,.0756,-.2068;5.8816,-1.3842,-1.1135;-2.3007,3.7577,-1.3252;7.323,-1.2332,-1.543;.9254,2.9753,1.5763;-3.794,-2.7013,.692;-.0078,.1503,1.1055;-4.0076,.6739,-2.9295;-5.1708,-3.1367,-1.321;-5.2906,-1.4334,-3.1278;5.7733,-2.1002,-.2962;5.2409,-1.6955,-1.9412;2.9483,3.4105,1.0154;-1.5688,3.7172,-2.1331;-3.0544,4.5156,-1.5257;-1.803,3.9524,-.3745;7.4163,-.5055,-2.3533;7.9494,-.9119,-.7068;7.6942,-2.1975,-1.9011;.8899,4.0369,1.8178;.7151,2.4011,2.4823;.1577,2.7529,.8333;1.6528,-2.6558,-.079; 0.2747987 0.0976598 0.0882130 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= 732 RedAO= T EigKep= 1.36D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 9.45D-07 NBFU= 730 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= 734 734 734 734 734 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.98900524724 -1760.98900525 1 1.755143924668e+03 -1.007785514915e+04 3.589019578075e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245551171 LenY= 4244972811 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.88459 1.89061 1.89569 1.90469 1.91967 1.92824 1.93914 1.95124 1.95388 1.96464 1.96939 1.97506 1.98762 1.99127 1.99387 1.99959 2.02589 2.03348 2.06353 2.06767 2.07061 2.08358 2.08867 2.09673 2.10804 2.12213 2.12683 2.13078 2.13596 2.14734 2.15763 2.17563 2.19375 2.19489 2.20341 2.22360 2.23554 2.25074 2.25824 2.26937 2.27259 2.28555 2.31355 2.32215 2.33776 2.35889 2.37194 2.38210 2.39285 2.40518 2.42183 2.43344 2.44516 2.46326 2.46777 2.47797 2.48959 2.49861 2.50881 2.51160 2.52219 2.53265 2.54464 2.55135 2.55578 2.56507 2.57059 2.57562 2.57865 2.59083 2.59617 2.61449 2.61903 2.62287 2.63550 2.65532 2.65944 2.66872 2.67149 2.67856 2.69847 2.70165 2.71838 2.72144 2.73420 2.74565 2.75099 2.76082 2.76655 2.77115 2.77237 2.78381 2.79551 2.79895 2.80693 2.81434 2.82015 2.82425 2.82901 2.83100 2.83332 2.83832 2.84770 2.85574 2.85977 2.86729 2.87512 2.88739 2.89282 2.89678 2.90170 2.91590 2.92175 2.92595 2.93775 2.93995 2.95613 2.95766 2.96414 2.97517 2.98239 3.01241 3.02226 3.03533 3.04830 3.04899 3.05952 3.08448 3.09100 3.09761 3.11814 3.12080 3.15312 3.17751 3.21067 3.21584 3.22455 3.23146 3.24209 3.27711 3.29380 3.30515 3.33735 3.34847 3.35897 3.38413 3.39290 3.40815 3.41562 3.47881 3.50639 3.52683 3.53578 3.54495 3.55598 3.57686 3.58396 3.60539 3.61152 3.66096 3.66967 3.70255 3.73807 3.75323 3.75661 3.78692 3.78881 3.80337 3.81715 3.82008 3.84055 3.85472 3.87391 3.88803 3.91941 3.94362 3.95166 3.96488 3.97608 3.98601 4.01048 4.02482 4.05822 4.07525 4.10586 4.13539 4.16170 4.25039 4.28562 4.37075 4.38815 4.47106 4.52214 4.68602 4.75686 4.81078 4.82785 4.86666 4.98435 5.01230 5.02401 5.05873 5.08428 5.09281 5.09920 5.14060 5.14911 5.16412 5.17967 5.23615 5.26329 5.30088 5.33038 5.35361 5.36347 5.40268 5.61719 5.81100 5.86272 5.91284 8.21251 17.38806 17.42801 17.59167 23.56458 23.80772 23.84544 23.85134 23.86858 23.88868 23.89785 23.91812 23.93923 23.94628 23.95994 23.97815 24.04988 24.07124 24.16924 35.51011 35.56689 35.62388 35.68909 35.72592 35.76398 49.88000 49.89691 49.93167 49.97192 50.00518 50.02898 189.32925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.418393 -0.275657 -0.164219 -0.036073 -0.208287 -0.139306 -0.340949 -0.483065 -0.470328 -0.376643 -0.197649 -0.372654 -0.370737 0.086017 0.718753 -0.025878 -0.143996 -0.383751 -0.332017 -0.754384 0.343622 0.277759 0.149293 0.111151 0.025361 -0.201060 -0.549114 -0.261487 0.201637 0.500793 0.180918 0.178363 0.178576 0.181686 0.181507 0.364522 0.190460 0.182555 0.187340 0.157017 0.157196 0.167659 0.174443 0.179315 0.186785 0.406133 -0.00000 0.6232 3.7592 -6.9581 7.9332 -151.1894 -148.6600 -170.2753 -10.4207 24.9793 10.0910 5.5189 8.0482 -13.5671 -10.4207 24.9793 10.0910 -22.3979 145.3396 -54.5639 5.2196 -127.1014 -124.4145 12.2646 25.2029 -20.7316 11.8152 -11038.0245 -2776.0132 -1801.3175 -289.7741 142.7574 -73.7908 37.6464 168.2040 17.0565 -2193.7820 -2101.1494 -800.4376 183.1386 125.4841 -40.6435 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 APULGAR 2022-03-16T00:00:00.000 0 Wavefunction ethametsulfuron-methyl CONF462 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.9890052 RMSD=4.199e-09 Dipole=-0.4379424,0.5150339,3.0470526 Quadrupole=1.5027459,8.8890968,-10.3918427,1.4014055,20.9967088,-0.9712475 PG=C01 [X(C15H18N6O6S1)] 0 2.2885894247 -0.00304494 -1.4892595022 0 2.3856780609 1.4519179386 -1.3527975363 0 2.784356027 -0.6467357283 -2.7017562529 0 2.8743240347 1.9400334889 2.1525800063 0 0.9902480475 1.02004088 1.3312678988 0 -5.4962535544 -0.2890782151 0.214977416 0 0.7373425937 -2.5970611423 -1.4287122539 0 0.6390606661 -0.303375801 -1.349193977 0 -1.2544663105 -1.6154791959 -0.9540361842 0 -1.7192475369 0.6524146706 -0.6531257407 0 -3.3917092058 -1.0090449767 -0.3745362921 0 -3.9316600455 1.2873339953 -0.0320500781 0 -2.2653787449 2.8598019351 -0.3087911982 0 3.084437442 -0.7835630288 -0.0748685595 0 3.0494175413 -0.1955843124 1.1998719148 0 3.825161913 -1.9351736212 -0.3206299643 0 3.7931996611 -0.7858765982 2.2220338576 0 4.5393109692 -2.5245088021 0.7208978185 0 4.5266275866 -1.9477763981 1.9867368918 0 2.184048928 0.9784040516 1.5414950732 0 0.1005822501 -1.5691614934 -1.2578449415 0 -2.1486331364 -0.6019086014 -0.6513045604 0 -2.6502947726 1.5799697088 -0.3299701589 0 -4.2278907793 -0.0068728002 -0.0755982068 0 -5.9398328627 -1.6780664963 0.2026831813 0 2.1177470274 3.1028421502 2.5802166482 0 -7.4071362964 -1.6710516856 0.5657372585 0 -0.9116594346 3.3069763257 -0.6166067374 0 3.8501391026 -2.3600626319 -1.3149433652 0 0.043699251 0.4796379782 -1.0247643881 0 3.7812974796 -0.3373559238 3.2079630427 0 5.1103977326 -3.4256848942 0.5327388695 0 5.08889144 -2.3981658251 2.7963668707 0 -5.7689438038 -2.0916230779 -0.7933871936 0 -5.3447092103 -2.2415016369 0.9243398657 0 -2.9725142793 3.5415814462 -0.0745813644 0 1.3391704256 2.8048104151 3.283756507 0 2.8437115101 3.7537306017 3.0618723954 0 1.6749842179 3.5955093935 1.7138120506 0 -7.5628537836 -1.2442250796 1.5599263721 0 -7.9875782001 -1.0954784074 -0.159956119 0 -7.7813987213 -2.6986480553 0.569202415 0 -0.8812945918 4.3895566946 -0.4997646248 0 -0.636211195 3.056119577 -1.6442182938 0 -0.1863668149 2.8548315178 0.0618613625 0 -1.6332438684 -2.5553866985 -0.9169965232 Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H18N6O6S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2886,-.003,-1.4893;2.3857,1.4519,-1.3528;2.7844,-.6467,-2.7018;2.8743,1.94,2.1526;.9902,1.02,1.3313;-5.4963,-.2891,.215;.7373,-2.5971,-1.4287;.6391,-.3034,-1.3492;-1.2545,-1.6155,-.954;-1.7192,.6524,-.6531;-3.3917,-1.009,-.3745;-3.9317,1.2873,-.0321;-2.2654,2.8598,-.3088;3.0844,-.7836,-.0749;3.0494,-.1956,1.1999;3.8252,-1.9352,-.3206;3.7932,-.7859,2.222;4.5393,-2.5245,.7209;4.5266,-1.9478,1.9867;2.184,.9784,1.5415;.1006,-1.5692,-1.2578;-2.1486,-.6019,-.6513;-2.6503,1.58,-.33;-4.2279,-.0069,-.0756;-5.9398,-1.6781,.2027;2.1177,3.1028,2.5802;-7.4071,-1.6711,.5657;-.9117,3.307,-.6166;3.8501,-2.3601,-1.3149;.0437,.4796,-1.0248;3.7813,-.3374,3.208;5.1104,-3.4257,.5327;5.0889,-2.3982,2.7964;-5.7689,-2.0916,-.7934;-5.3447,-2.2415,.9243;-2.9725,3.5416,-.0746;1.3392,2.8048,3.2838;2.8437,3.7537,3.0619;1.675,3.5955,1.7138;-7.5629,-1.2442,1.5599;-7.9876,-1.0955,-.16;-7.7814,-2.6986,.5692;-.8813,4.3896,-.4998;-.6362,3.0561,-1.6442;-.1864,2.8548,.0619;-1.6332,-2.5554,-.917; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 ethametsulfuron-methyl CONF462 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 760 A 732 A 732 1166 760 107 107 2972.7548363845 46 46 46 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 -0.0531381861 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.464570 0.000000 1.459545 2.526456 0.000000 4.169129 3.572773 5.501277 0.000000 3.269215 3.055806 4.718289 2.251818 0.000000 7.974335 8.222763 8.786566 8.876363 6.710782 0.000000 3.023070 4.372300 3.100754 6.162595 4.556850 6.847351 0.000000 1.682487 2.476235 2.559221 4.721410 3.009924 6.331581 2.297167 0.000000 3.929332 4.776880 4.506115 6.272132 4.148171 4.595508 2.270710 2.337351 0.000000 4.146264 4.240184 5.115381 5.534514 3.378511 3.988206 4.146741 2.638118 2.334505 0.000000 5.875409 6.355434 6.609917 7.372011 5.121377 2.301084 4.547763 4.206546 2.295951 2.373855 0.000000 6.517671 6.456022 7.481499 7.177746 5.114221 2.234737 6.232076 5.015647 4.055089 2.384036 2.383737 0.000000 5.507088 4.970354 6.597114 5.772423 4.083334 4.541842 6.328342 4.418586 4.633187 2.299866 4.030002 2.307755 0.000000 1.800857 2.668097 2.647510 3.524720 3.100941 8.599813 3.260448 2.798991 4.504565 5.046960 6.486996 7.315468 6.476833 0.000000 2.801314 3.109813 3.936559 2.345032 2.394825 8.602747 4.245260 3.509868 5.017852 5.185834 6.680464 7.242384 6.313360 1.404247 0.000000 2.731276 3.822286 2.900536 4.694474 4.415744 9.480785 3.346725 3.724507 5.128941 6.127532 7.276252 8.404530 7.751556 1.391143 2.437186 0.000000 4.080487 4.446151 5.028005 2.877454 3.451281 9.516776 5.093780 4.789057 6.021179 6.381403 7.642964 8.309787 7.510154 2.403770 1.395160 2.790528 0.000000 4.038356 4.974969 4.280241 4.975343 5.052943 10.293962 4.368186 4.942739 6.099147 7.151946 8.148478 9.319572 8.738127 2.404328 2.805902 1.393594 2.415147 0.000000 4.568736 5.224373 5.168190 4.227609 4.662999 10.312544 5.142523 5.380118 6.494583 7.262288 8.316062 9.278150 8.632127 2.772277 2.423114 2.411671 1.394020 1.391089 0.000000 3.187420 2.939694 4.583299 1.332155 1.212885 7.896405 4.868166 3.519379 4.977880 4.489805 6.221753 6.322450 5.173067 2.554967 1.497938 3.827492 2.482979 4.300121 3.774712 0.000000 2.700676 3.789142 3.184084 5.624864 3.768153 5.927258 1.221162 1.378592 1.389461 2.934769 3.645554 5.091279 5.110205 3.304541 4.077097 3.858086 5.134054 4.952820 5.500958 4.320559 0.000000 4.555189 5.026955 5.342354 6.289144 4.051406 3.472012 3.593585 2.889188 1.385101 1.325784 1.337011 2.670561 3.480572 5.267856 5.532783 6.129696 6.602673 7.092808 7.302721 5.106652 2.522388 0.000000 5.314364 5.140389 6.333957 6.067464 4.040642 3.448157 5.489163 3.925005 3.542413 1.353380 2.693451 1.347698 1.336630 6.207940 6.162770 7.368030 7.323153 8.345148 8.325884 5.218730 4.283142 2.261750 0.000000 6.668056 6.891923 7.515167 7.693938 5.501163 1.331472 5.761383 5.039561 3.492924 2.657346 1.338997 1.328390 3.481904 7.353461 7.390646 8.284325 8.379967 9.156240 9.201191 6.685711 4.751224 2.238039 2.252018 0.000000 8.565938 9.029422 9.252615 9.725333 7.521935 1.458150 6.934744 6.897821 4.826446 4.896620 2.696981 3.589075 5.861354 9.072741 9.165084 9.782386 9.980266 10.526038 10.620847 8.651399 6.215434 4.032444 4.660427 2.408542 0.000000 5.122144 4.273867 6.511754 1.451691 2.677534 8.664438 7.103937 5.406395 6.791563 5.584051 7.482800 6.834862 5.255209 4.805009 3.694994 6.059025 4.249420 6.402196 5.627048 2.365708 6.373954 6.509217 5.789866 7.549225 9.666144 0.000000 10.050490 10.456239 10.751384 11.012104 8.851219 2.384189 8.436104 8.383244 6.337835 6.263881 4.176844 4.603078 6.908770 10.548513 10.579161 11.270312 11.356689 11.977899 12.021254 9.998127 7.726686 5.502373 5.830864 3.645326 1.511568 10.843043 0.000000 4.686081 3.854303 5.800019 4.885755 3.555495 5.885715 6.183557 3.997006 4.945902 2.774929 4.983702 3.679819 1.458517 5.744109 5.590855 7.071437 6.851644 8.093715 7.997799 4.434305 5.021209 4.100084 2.467299 4.719288 7.127722 4.408929 8.268611 0.000000 2.832729 4.083782 2.448394 5.609524 5.158150 9.694570 3.123878 3.813418 5.171233 6.366403 7.426573 8.689402 8.103017 2.146960 3.413271 1.081579 3.871887 2.155609 3.395395 4.698985 3.832488 6.286238 7.664833 8.504590 9.930350 6.929414 11.434069 7.434899 0.000000 2.342706 2.556912 3.404735 4.498968 2.595935 5.728784 3.179684 1.035770 2.465715 1.809958 3.800132 4.176283 3.392586 3.426962 3.799905 4.541650 5.118787 5.681792 5.920990 3.378691 2.062799 2.472961 2.991834 4.402737 6.478038 4.917191 7.916446 3.012166 4.757845 0.000000 4.940024 5.094094 6.001199 2.668883 3.626909 9.748500 5.989214 5.535566 6.656933 6.792912 8.045961 8.522149 7.691012 3.385513 2.142003 3.873747 1.083221 3.397604 2.154151 2.656980 5.916794 7.080114 7.586731 8.662453 10.263020 3.872522 11.573295 7.066282 4.955075 5.705532 0.000000 4.874992 5.896639 4.857467 6.034471 6.113735 11.065276 4.863900 5.769172 6.782244 8.042464 8.885332 10.212264 9.727158 3.384451 3.889249 2.145156 3.399605 1.083357 2.153860 5.383039 5.634813 7.878401 9.275192 9.963031 11.192440 7.467917 12.639956 9.105762 2.477445 6.583980 4.296639 0.000000 5.651981 6.272645 6.213513 4.913120 5.534395 11.097618 6.068511 6.432326 7.410554 8.219233 9.159960 10.146586 9.558950 3.856005 3.399943 3.395150 2.146661 2.150715 1.083740 4.627530 6.481289 8.215518 9.246326 10.038371 11.352467 6.255838 12.714366 8.955649 4.294046 6.952465 2.475106 2.486015 0.000000 8.352858 8.908843 8.881920 9.981937 7.738429 2.083345 6.556742 6.676022 4.542359 4.893818 2.645497 3.920790 6.084933 8.978288 9.237507 9.607020 10.111000 10.427874 10.665298 8.838939 5.911009 3.917408 4.839558 2.690028 1.091965 10.028139 2.169741 7.264251 9.636952 6.360168 10.502160 11.040761 11.439969 0.000000 8.312845 8.864851 9.042873 9.303027 7.136871 2.082815 6.531051 6.688108 4.544259 4.899706 2.649573 3.919703 6.084915 8.612463 8.644250 9.259067 9.343673 9.890164 9.932686 8.211630 5.904674 3.922477 4.841158 2.690860 1.091980 9.326960 2.169704 7.267190 9.464337 6.343387 9.598161 10.529240 10.601370 1.775676 0.000000 6.499608 5.891583 7.588518 6.458384 4.902863 4.596418 7.299290 5.426952 5.506397 3.201980 4.579727 2.450184 1.009811 7.442684 7.200993 8.732914 8.353216 9.688021 9.519412 5.980947 6.079780 4.263789 2.004238 3.763974 6.010539 5.757708 6.873676 2.143818 9.105850 4.401805 8.451936 10.688550 10.416775 6.330063 6.330024 0.000000 5.618463 4.941976 7.058902 2.093823 2.668213 8.106329 7.193732 5.622740 6.650173 5.430080 7.092942 6.409287 5.089420 5.215625 4.033595 6.452845 4.476890 6.723897 5.867642 2.661777 6.425875 6.265398 5.520425 7.083996 9.086973 1.090859 10.194060 4.531141 7.357236 5.064388 3.980319 7.785199 6.431867 9.545860 8.700940 5.514698 0.000000 5.927421 4.999745 7.251692 2.029100 3.728723 9.695573 8.058207 6.385774 7.858180 6.651313 8.565828 7.846090 6.185732 5.521243 4.371092 6.690904 4.713267 6.911694 6.041134 3.232513 7.383624 7.594918 6.812778 8.601943 10.715878 1.087507 11.863340 5.275757 7.586032 5.938043 4.199690 7.942190 6.554171 11.099956 10.371214 6.611417 1.792575 0.000000 4.856519 3.808433 6.222909 2.090821 2.692256 8.292357 7.007322 5.065220 6.546258 5.077894 7.157828 6.309530 4.489838 4.935809 4.065168 6.273011 4.893023 6.829705 6.239742 2.671719 6.163060 6.150784 5.191097 7.143044 9.385071 1.090604 10.561234 3.493541 7.026628 4.457527 4.704941 7.905325 6.982179 9.697504 9.163518 4.980010 1.789609 1.791152 0.000000 10.386963 10.711043 11.206413 10.928194 8.850691 2.644245 8.924987 8.753261 6.800999 6.530128 4.603901 4.704120 6.956895 10.781910 10.670032 11.562906 11.384569 12.198585 12.117455 9.997126 8.171516 5.883528 5.973359 3.915094 2.159751 10.660770 1.093088 8.348001 11.822283 8.216567 11.499052 12.900589 12.764287 3.078032 2.513702 6.829845 9.930373 11.641821 10.429974 0.000000 10.419217 10.747862 11.076854 11.512735 9.343476 2.645289 8.943642 8.744176 6.799688 6.526126 4.601687 4.705808 6.957727 11.076735 11.156801 11.843637 12.023163 12.638868 12.725567 10.519407 8.176067 5.880333 5.972732 3.915026 2.159671 11.280605 1.093082 8.346183 11.960967 8.229842 12.264749 13.321661 13.469629 2.513141 3.077958 6.830848 10.679871 12.296823 10.903279 1.777783 0.000000 10.625827 11.148575 11.249208 11.728976 9.557781 3.339669 8.750482 8.962238 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9.068893 7.319024 7.538716 2.856177 5.315094 5.894388 4.112047 8.760016 8.572129 9.437706 1.774231 0.000000 4.086422 3.253435 5.359454 3.817825 2.522354 6.172723 5.726970 3.556217 4.707076 2.776971 5.039266 4.061168 2.111800 4.894361 4.590251 6.259618 5.810168 7.190526 6.998750 3.365883 4.625546 4.038335 2.801740 4.954005 7.325938 3.422362 8.536804 1.091239 6.736772 2.622066 5.985848 8.229358 7.930943 7.507598 7.302395 2.872779 3.565161 4.357690 2.596569 8.570824 8.747174 9.422475 1.775874 1.775834 0.000000 4.714097 5.692113 5.132592 7.067480 4.972030 4.619563 2.425545 3.228268 1.014037 3.219785 2.403671 4.564247 5.485779 5.109311 5.654831 5.525804 6.513906 6.386242 6.837022 5.753571 2.023603 2.037718 4.298856 3.732970 4.535425 7.636490 6.026473 5.914239 5.501273 3.469168 7.159065 6.952399 7.681204 4.163456 4.154999 6.298915 7.430564 8.699396 7.463180 6.558549 6.563689 6.326857 6.997982 5.745601 5.685251 0.000000 C15H18N6O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2198,-.4981,1.5241;-2.3224,.921,1.8715;-2.6391,-1.5078,2.4911;-3.031,2.5052,-1.2515;-1.1006,1.4045,-.8874;5.441,-.0741,-.6493;-.6807,-2.9044,.5344;-.583,-.7064,1.1948;1.279,-1.7854,.2828;1.7284,.4665,.7037;3.3765,-.9848,-.1978;3.8983,1.3089,.1884;2.256,2.6766,1.059;-3.1051,-.795,-.0157;-3.1497,.1735,-1.0316;-3.8311,-1.9778,-.1111;-3.9579,-.069,-2.1427;-4.611,-2.2126,-1.2419;-4.6773,-1.258,-2.2517;-2.3054,1.4108,-1.0271;-.054,-1.8648,.6667;2.1543,-.7119,.2704;2.639,1.4658,.642;4.1941,.0756,-.2068;5.8816,-1.3842,-1.1135;-2.3007,3.7577,-1.3252;7.323,-1.2332,-1.543;.9254,2.9753,1.5763;-3.794,-2.7013,.692;-.0078,.1503,1.1055;-4.0076,.6739,-2.9295;-5.1708,-3.1367,-1.321;-5.2906,-1.4334,-3.1278;5.7733,-2.1002,-.2962;5.2409,-1.6955,-1.9412;2.9483,3.4105,1.0154;-1.5688,3.7172,-2.1331;-3.0544,4.5156,-1.5257;-1.803,3.9524,-.3745;7.4163,-.5055,-2.3533;7.9494,-.9119,-.7068;7.6942,-2.1975,-1.9011;.8899,4.0369,1.8178;.7151,2.4011,2.4823;.1577,2.7529,.8333;1.6528,-2.6558,-.079; 0.2747987 0.0976598 0.0882130 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= 732 RedAO= T EigKep= 1.36D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 9.45D-07 NBFU= 730 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= 734 734 734 734 734 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.98900524724 -1760.98900524716 0.000000000081 -1760.98900525 2 1.755143924865e+03 -1.007785514919e+04 3.589019577923e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245551171 LenY= 4244972811 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 4.4858 276.39 0.0279 0.000 107 108 0.69958 -1760.82415631 2 Singlet-A 4.8957 253.25 0.0521 0.000 100 108 -0.11640 104 108 -0.17810 104 109 0.11454 104 110 -0.12789 105 110 -0.10535 106 108 0.55514 107 109 0.23455 3 Singlet-A 4.9181 252.10 0.0824 0.000 104 108 0.11069 106 108 -0.20968 107 109 0.56429 107 110 0.27359 107 111 0.11851 4 Singlet-A 5.1001 243.10 0.0456 0.000 100 108 -0.33950 104 108 0.28674 105 108 0.42060 106 108 0.11872 106 109 -0.13673 106 110 0.17396 5 Singlet-A 5.2122 237.87 0.0331 0.000 100 108 0.31843 101 108 0.14654 104 108 -0.21354 105 108 0.53236 6 Singlet-A 5.3036 233.77 0.0271 0.000 100 108 -0.28970 104 108 -0.33044 106 108 -0.14454 107 109 -0.20890 107 110 0.46203 7 Singlet-A 5.3128 233.37 0.0596 0.000 100 108 0.26879 104 108 0.35815 106 108 0.18762 107 109 -0.23173 107 110 0.42643 8 Singlet-A 5.3581 231.40 0.0013 0.000 103 108 0.50792 103 109 0.37816 103 110 0.22611 104 109 -0.10213 9 Singlet-A 5.4295 228.35 0.0009 0.000 102 108 0.52519 102 109 0.37382 102 110 0.22013 103 108 -0.12969 10 Singlet-A 5.5945 221.62 0.0067 0.000 99 108 -0.23003 103 108 -0.40033 103 109 0.42761 103 110 0.24599 PT69785S 2022-03-16T20:41:04.000 -89.09689 -19.18743 -19.17302 -19.14315 -19.14300 -19.13229 -19.12187 -14.37597 -14.36892 -14.34966 -14.32443 -14.32085 -14.31574 -10.34191 -10.32733 -10.31558 -10.31141 -10.29805 -10.23720 -10.22671 -10.22563 -10.22454 -10.20552 -10.20199 -10.19861 -10.19832 -10.19687 -10.16056 -8.15764 -6.12085 -6.12004 -6.11848 -1.15063 -1.12964 -1.10664 -1.08959 -1.04327 -1.04242 -1.03694 -0.98773 -0.95553 -0.93509 -0.89957 -0.89625 -0.88815 -0.80065 -0.79479 -0.77780 -0.73970 -0.72734 -0.72524 -0.69752 -0.66433 -0.65814 -0.64778 -0.63010 -0.61235 -0.59496 -0.58641 -0.57983 -0.56812 -0.55463 -0.53680 -0.52733 -0.52088 -0.50886 -0.50675 -0.49995 -0.49717 -0.48968 -0.48787 -0.48043 -0.47081 -0.46483 -0.46299 -0.46139 -0.45864 -0.43919 -0.43267 -0.41634 -0.41431 -0.40699 -0.40338 -0.40176 -0.39761 -0.39275 -0.38808 -0.38138 -0.37834 -0.37432 -0.37224 -0.35808 -0.35522 -0.35228 -0.34245 -0.33998 -0.32659 -0.32289 -0.31151 -0.30308 -0.29863 -0.29552 -0.28969 -0.28610 -0.28182 -0.28040 -0.25367 -0.07158 -0.04627 -0.04273 -0.01767 -0.00433 0.00137 0.00759 0.01148 0.01286 0.02059 0.02317 0.02350 0.03142 0.03400 0.03608 0.04035 0.04181 0.04291 0.04828 0.05088 0.05284 0.05575 0.06013 0.06357 0.06803 0.07060 0.07150 0.07653 0.07766 0.08145 0.08187 0.08543 0.08835 0.09563 0.09799 0.10077 0.10168 0.10487 0.10606 0.10768 0.11150 0.11828 0.11983 0.12249 0.12513 0.12945 0.12992 0.13764 0.13993 0.14113 0.14352 0.14878 0.15017 0.15189 0.15660 0.15970 0.16062 0.16345 0.16715 0.17076 0.17367 0.17625 0.17836 0.18013 0.18314 0.18746 0.18844 0.19061 0.19409 0.19442 0.19725 0.20130 0.20412 0.20566 0.20657 0.20941 0.21174 0.21384 0.21696 0.21783 0.22254 0.22346 0.22697 0.22959 0.23029 0.23488 0.23740 0.23790 0.24124 0.24357 0.24506 0.24683 0.24809 0.25222 0.25482 0.25636 0.25772 0.26223 0.26452 0.26715 0.26975 0.27155 0.27536 0.27892 0.28053 0.28378 0.28684 0.28798 0.29173 0.29322 0.29842 0.30021 0.30426 0.30542 0.30790 0.30965 0.31363 0.31566 0.31984 0.32276 0.32648 0.32925 0.33136 0.33539 0.33836 0.34232 0.34484 0.34908 0.35364 0.35778 0.35902 0.36484 0.36573 0.37071 0.37671 0.37783 0.38126 0.38355 0.38791 0.39418 0.39871 0.40067 0.40610 0.41094 0.41317 0.41701 0.42159 0.42582 0.42872 0.42995 0.43373 0.43808 0.44162 0.44786 0.45204 0.46396 0.46413 0.47134 0.47264 0.47614 0.49028 0.49900 0.50288 0.51132 0.51353 0.51895 0.52176 0.52866 0.53352 0.53653 0.53802 0.55003 0.55206 0.55360 0.56014 0.56225 0.56716 0.57086 0.57476 0.58449 0.59133 0.60289 0.60306 0.60849 0.61104 0.61804 0.62035 0.62719 0.63275 0.64136 0.64481 0.65145 0.65593 0.65924 0.66803 0.67413 0.68042 0.68187 0.68667 0.69336 0.69661 0.69919 0.70656 0.71130 0.71585 0.71650 0.72619 0.72841 0.73485 0.73678 0.74226 0.74863 0.75216 0.75468 0.76814 0.77181 0.77304 0.78061 0.78458 0.79721 0.80449 0.80791 0.81600 0.81966 0.83324 0.84098 0.84778 0.84985 0.85670 0.86285 0.86684 0.86963 0.88266 0.88414 0.88752 0.89892 0.90354 0.90972 0.91153 0.91532 0.92050 0.92683 0.93817 0.94275 0.95136 0.95925 0.96427 0.96501 0.97292 0.98847 0.99027 0.99613 0.99913 1.00872 1.01951 1.02284 1.02339 1.02975 1.03703 1.04167 1.04735 1.05523 1.05909 1.06665 1.07008 1.08516 1.08851 1.09313 1.10289 1.11167 1.11861 1.12281 1.12683 1.13733 1.14454 1.15988 1.17114 1.17617 1.18469 1.18704 1.19462 1.20249 1.21141 1.21388 1.22354 1.22787 1.23903 1.24526 1.24665 1.25104 1.25941 1.26460 1.26911 1.27423 1.27733 1.28668 1.29710 1.31506 1.31841 1.32805 1.33360 1.34213 1.34994 1.35623 1.36927 1.37660 1.38617 1.39320 1.40493 1.41293 1.43080 1.44771 1.46109 1.46218 1.47095 1.47650 1.48302 1.49173 1.49927 1.50531 1.51221 1.52464 1.52677 1.53173 1.54150 1.55640 1.55742 1.56024 1.56737 1.57044 1.57484 1.58350 1.58514 1.59987 1.61181 1.61452 1.62708 1.63581 1.65281 1.65433 1.66323 1.66581 1.66745 1.67116 1.68087 1.68315 1.69157 1.69472 1.70281 1.70858 1.71463 1.72689 1.73541 1.74053 1.74182 1.75087 1.75971 1.77267 1.77909 1.78032 1.78803 1.80162 1.80536 1.80794 1.81757 1.82944 1.83314 1.84128 1.85063 1.86361 1.87499 1.88459 1.89061 1.89569 1.90469 1.91967 1.92824 1.93914 1.95124 1.95388 1.96464 1.96939 1.97506 1.98762 1.99127 1.99387 1.99959 2.02589 2.03348 2.06353 2.06767 2.07061 2.08358 2.08867 2.09673 2.10804 2.12213 2.12683 2.13078 2.13596 2.14734 2.15763 2.17563 2.19375 2.19489 2.20341 2.22360 2.23554 2.25074 2.25824 2.26937 2.27259 2.28555 2.31355 2.32215 2.33776 2.35889 2.37194 2.38210 2.39285 2.40518 2.42183 2.43344 2.44516 2.46326 2.46777 2.47797 2.48959 2.49861 2.50881 2.51160 2.52219 2.53265 2.54464 2.55135 2.55578 2.56507 2.57059 2.57562 2.57865 2.59083 2.59617 2.61449 2.61903 2.62287 2.63550 2.65532 2.65944 2.66872 2.67149 2.67856 2.69847 2.70165 2.71838 2.72144 2.73420 2.74565 2.75099 2.76082 2.76655 2.77115 2.77237 2.78381 2.79551 2.79895 2.80693 2.81434 2.82015 2.82425 2.82901 2.83100 2.83332 2.83832 2.84770 2.85574 2.85977 2.86729 2.87512 2.88739 2.89282 2.89678 2.90170 2.91590 2.92175 2.92595 2.93775 2.93995 2.95613 2.95766 2.96414 2.97517 2.98239 3.01241 3.02226 3.03533 3.04830 3.04899 3.05952 3.08448 3.09100 3.09761 3.11814 3.12080 3.15312 3.17751 3.21067 3.21584 3.22455 3.23146 3.24209 3.27711 3.29380 3.30515 3.33735 3.34847 3.35897 3.38413 3.39290 3.40815 3.41562 3.47881 3.50639 3.52683 3.53578 3.54495 3.55598 3.57686 3.58396 3.60539 3.61152 3.66096 3.66967 3.70255 3.73807 3.75323 3.75661 3.78692 3.78881 3.80337 3.81715 3.82008 3.84055 3.85472 3.87391 3.88803 3.91941 3.94362 3.95166 3.96488 3.97608 3.98601 4.01048 4.02482 4.05822 4.07525 4.10586 4.13539 4.16170 4.25039 4.28562 4.37075 4.38815 4.47106 4.52214 4.68602 4.75686 4.81078 4.82785 4.86666 4.98435 5.01230 5.02401 5.05873 5.08428 5.09281 5.09920 5.14060 5.14911 5.16412 5.17967 5.23615 5.26329 5.30088 5.33038 5.35361 5.36347 5.40268 5.61719 5.81100 5.86272 5.91284 8.21251 17.38806 17.42801 17.59167 23.56458 23.80772 23.84544 23.85134 23.86858 23.88868 23.89785 23.91812 23.93923 23.94628 23.95994 23.97815 24.04988 24.07124 24.16924 35.51011 35.56689 35.62388 35.68909 35.72592 35.76398 49.88000 49.89691 49.93167 49.97192 50.00518 50.02898 189.32925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.418393 -0.275657 -0.164219 -0.036073 -0.208287 -0.139306 -0.340949 -0.483065 -0.470328 -0.376643 -0.197649 -0.372654 -0.370737 0.086017 0.718753 -0.025878 -0.143996 -0.383751 -0.332017 -0.754384 0.343622 0.277759 0.149293 0.111151 0.025361 -0.201060 -0.549114 -0.261487 0.201637 0.500793 0.180918 0.178363 0.178576 0.181686 0.181507 0.364522 0.190460 0.182555 0.187340 0.157017 0.157196 0.167659 0.174443 0.179315 0.186785 0.406133 -0.00000 0.6232 3.7592 -6.9581 7.9332 -151.1894 -148.6600 -170.2754 -10.4207 24.9793 10.0910 5.5189 8.0482 -13.5671 -10.4207 24.9793 10.0910 -22.3979 145.3396 -54.5639 5.2196 -127.1014 -124.4144 12.2646 25.2029 -20.7316 11.8152 -11038.0245 -2776.0132 -1801.3175 -289.7741 142.7573 -73.7908 37.6464 168.2040 17.0565 -2193.7819 -2101.1494 -800.4376 183.1386 125.4841 -40.6435 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 APULGAR 2022-03-16T00:00:00.000 0 Electronic spectrum ethametsulfuron-methyl CONF462 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.9890052 RMSD=2.147e-09 PG=C01 [X(C15H18N6O6S1)] 0 2.2885894247 -0.00304494 -1.4892595022 0 2.3856780609 1.4519179386 -1.3527975363 0 2.784356027 -0.6467357283 -2.7017562529 0 2.8743240347 1.9400334889 2.1525800063 0 0.9902480475 1.02004088 1.3312678988 0 -5.4962535544 -0.2890782151 0.214977416 0 0.7373425937 -2.5970611423 -1.4287122539 0 0.6390606661 -0.303375801 -1.349193977 0 -1.2544663105 -1.6154791959 -0.9540361842 0 -1.7192475369 0.6524146706 -0.6531257407 0 -3.3917092058 -1.0090449767 -0.3745362921 0 -3.9316600455 1.2873339953 -0.0320500781 0 -2.2653787449 2.8598019351 -0.3087911982 0 3.084437442 -0.7835630288 -0.0748685595 0 3.0494175413 -0.1955843124 1.1998719148 0 3.825161913 -1.9351736212 -0.3206299643 0 3.7931996611 -0.7858765982 2.2220338576 0 4.5393109692 -2.5245088021 0.7208978185 0 4.5266275866 -1.9477763981 1.9867368918 0 2.184048928 0.9784040516 1.5414950732 0 0.1005822501 -1.5691614934 -1.2578449415 0 -2.1486331364 -0.6019086014 -0.6513045604 0 -2.6502947726 1.5799697088 -0.3299701589 0 -4.2278907793 -0.0068728002 -0.0755982068 0 -5.9398328627 -1.6780664963 0.2026831813 0 2.1177470274 3.1028421502 2.5802166482 0 -7.4071362964 -1.6710516856 0.5657372585 0 -0.9116594346 3.3069763257 -0.6166067374 0 3.8501391026 -2.3600626319 -1.3149433652 0 0.043699251 0.4796379782 -1.0247643881 0 3.7812974796 -0.3373559238 3.2079630427 0 5.1103977326 -3.4256848942 0.5327388695 0 5.08889144 -2.3981658251 2.7963668707 0 -5.7689438038 -2.0916230779 -0.7933871936 0 -5.3447092103 -2.2415016369 0.9243398657 0 -2.9725142793 3.5415814462 -0.0745813644 0 1.3391704256 2.8048104151 3.283756507 0 2.8437115101 3.7537306017 3.0618723954 0 1.6749842179 3.5955093935 1.7138120506 0 -7.5628537836 -1.2442250796 1.5599263721 0 -7.9875782001 -1.0954784074 -0.159956119 0 -7.7813987213 -2.6986480553 0.569202415 0 -0.8812945918 4.3895566946 -0.4997646248 0 -0.636211195 3.056119577 -1.6442182938 0 -0.1863668149 2.8548315178 0.0618613625 0 -1.6332438684 -2.5553866985 -0.9169965232 Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H18N6O6S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2886,-.003,-1.4893;2.3857,1.4519,-1.3528;2.7844,-.6467,-2.7018;2.8743,1.94,2.1526;.9902,1.02,1.3313;-5.4963,-.2891,.215;.7373,-2.5971,-1.4287;.6391,-.3034,-1.3492;-1.2545,-1.6155,-.954;-1.7192,.6524,-.6531;-3.3917,-1.009,-.3745;-3.9317,1.2873,-.0321;-2.2654,2.8598,-.3088;3.0844,-.7836,-.0749;3.0494,-.1956,1.1999;3.8252,-1.9352,-.3206;3.7932,-.7859,2.222;4.5393,-2.5245,.7209;4.5266,-1.9478,1.9867;2.184,.9784,1.5415;.1006,-1.5692,-1.2578;-2.1486,-.6019,-.6513;-2.6503,1.58,-.33;-4.2279,-.0069,-.0756;-5.9398,-1.6781,.2027;2.1177,3.1028,2.5802;-7.4071,-1.6711,.5657;-.9117,3.307,-.6166;3.8501,-2.3601,-1.3149;.0437,.4796,-1.0248;3.7813,-.3374,3.208;5.1104,-3.4257,.5327;5.0889,-2.3982,2.7964;-5.7689,-2.0916,-.7934;-5.3447,-2.2415,.9243;-2.9725,3.5416,-.0746;1.3392,2.8048,3.2838;2.8437,3.7537,3.0619;1.675,3.5955,1.7138;-7.5629,-1.2442,1.5599;-7.9876,-1.0955,-.16;-7.7814,-2.6986,.5692;-.8813,4.3896,-.4998;-.6362,3.0561,-1.6442;-.1864,2.8548,.0619;-1.6332,-2.5554,-.917; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ethametsulfuron-methyl CONF462 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1430 A 1262 A 1262 1836 1430 107 107 2972.7548363845 46 46 46 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 -0.0531381861 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.464570 0.000000 1.459545 2.526456 0.000000 4.169129 3.572773 5.501277 0.000000 3.269215 3.055806 4.718289 2.251818 0.000000 7.974335 8.222763 8.786566 8.876363 6.710782 0.000000 3.023070 4.372300 3.100754 6.162595 4.556850 6.847351 0.000000 1.682487 2.476235 2.559221 4.721410 3.009924 6.331581 2.297167 0.000000 3.929332 4.776880 4.506115 6.272132 4.148171 4.595508 2.270710 2.337351 0.000000 4.146264 4.240184 5.115381 5.534514 3.378511 3.988206 4.146741 2.638118 2.334505 0.000000 5.875409 6.355434 6.609917 7.372011 5.121377 2.301084 4.547763 4.206546 2.295951 2.373855 0.000000 6.517671 6.456022 7.481499 7.177746 5.114221 2.234737 6.232076 5.015647 4.055089 2.384036 2.383737 0.000000 5.507088 4.970354 6.597114 5.772423 4.083334 4.541842 6.328342 4.418586 4.633187 2.299866 4.030002 2.307755 0.000000 1.800857 2.668097 2.647510 3.524720 3.100941 8.599813 3.260448 2.798991 4.504565 5.046960 6.486996 7.315468 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9.068893 7.319024 7.538716 2.856177 5.315094 5.894388 4.112047 8.760016 8.572129 9.437706 1.774231 0.000000 4.086422 3.253435 5.359454 3.817825 2.522354 6.172723 5.726970 3.556217 4.707076 2.776971 5.039266 4.061168 2.111800 4.894361 4.590251 6.259618 5.810168 7.190526 6.998750 3.365883 4.625546 4.038335 2.801740 4.954005 7.325938 3.422362 8.536804 1.091239 6.736772 2.622066 5.985848 8.229358 7.930943 7.507598 7.302395 2.872779 3.565161 4.357690 2.596569 8.570824 8.747174 9.422475 1.775874 1.775834 0.000000 4.714097 5.692113 5.132592 7.067480 4.972030 4.619563 2.425545 3.228268 1.014037 3.219785 2.403671 4.564247 5.485779 5.109311 5.654831 5.525804 6.513906 6.386242 6.837022 5.753571 2.023603 2.037718 4.298856 3.732970 4.535425 7.636490 6.026473 5.914239 5.501273 3.469168 7.159065 6.952399 7.681204 4.163456 4.154999 6.298915 7.430564 8.699396 7.463180 6.558549 6.563689 6.326857 6.997982 5.745601 5.685251 0.000000 C15H18N6O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2198,-.4981,1.5241;-2.3224,.921,1.8715;-2.6391,-1.5078,2.4911;-3.031,2.5052,-1.2515;-1.1006,1.4045,-.8874;5.441,-.0741,-.6493;-.6807,-2.9044,.5344;-.583,-.7064,1.1948;1.279,-1.7854,.2828;1.7284,.4665,.7037;3.3765,-.9848,-.1978;3.8983,1.3089,.1884;2.256,2.6766,1.059;-3.1051,-.795,-.0157;-3.1497,.1735,-1.0316;-3.8311,-1.9778,-.1111;-3.9579,-.069,-2.1427;-4.611,-2.2126,-1.2419;-4.6773,-1.258,-2.2517;-2.3054,1.4108,-1.0271;-.054,-1.8648,.6667;2.1543,-.7119,.2704;2.639,1.4658,.642;4.1941,.0756,-.2068;5.8816,-1.3842,-1.1135;-2.3007,3.7577,-1.3252;7.323,-1.2332,-1.543;.9254,2.9753,1.5763;-3.794,-2.7013,.692;-.0078,.1503,1.1055;-4.0076,.6739,-2.9295;-5.1708,-3.1367,-1.321;-5.2906,-1.4334,-3.1278;5.7733,-2.1002,-.2962;5.2409,-1.6955,-1.9412;2.9483,3.4105,1.0154;-1.5688,3.7172,-2.1331;-3.0544,4.5156,-1.5257;-1.803,3.9524,-.3745;7.4163,-.5055,-2.3533;7.9494,-.9119,-.7068;7.6942,-2.1975,-1.9011;.8899,4.0369,1.8178;.7151,2.4011,2.4823;.1577,2.7529,.8333;1.6528,-2.6558,-.079; 0.2747987 0.0976598 0.0882130 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= 1262 RedAO= T EigKep= 1.12D-06 NBF= 1262 NBsUse= 1259 1.00D-06 EigRej= 8.87D-07 NBFU= 1259 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= 1367 1367 1367 1367 1367 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.99453304341 -1761.13390532237 -0.139372278958 -1761.13018697153 0.003718350843 -1761.13672931925 -0.006542347722 -1761.13687786312 -0.000148543872 -1761.13689381379 -0.000015950675 -1761.13689600784 -0.000002194042 -1761.13689620658 -0.000000198747 -1761.13689623507 -0.000000028487 -1761.13689623647 -0.000000001401 -1761.13689623653 -0.000000000055 -1761.13689623680 -0.000000000270 -1761.13689624 12 1.754558500508e+03 -1.007840589476e+04 3.590007856860e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242595839 LenY= 4240549509 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. PT61072.100S 2022-03-16T21:23:34.000 -89.07559 -19.18633 -19.17223 -19.14046 -19.14043 -19.12962 -19.11957 -14.37346 -14.36541 -14.34798 -14.32147 -14.31802 -14.31314 -10.33730 -10.32297 -10.31181 -10.30755 -10.29454 -10.23286 -10.22475 -10.22270 -10.22228 -10.20264 -10.19966 -10.19651 -10.19650 -10.19447 -10.15921 -8.13021 -6.09433 -6.09235 -6.09207 -1.13553 -1.12487 -1.10273 -1.08420 -1.03854 -1.03781 -1.02565 -0.98415 -0.95076 -0.93022 -0.89552 -0.89251 -0.88422 -0.79722 -0.79042 -0.77589 -0.73653 -0.72348 -0.72138 -0.69265 -0.66102 -0.65469 -0.64458 -0.62647 -0.60869 -0.59190 -0.58309 -0.57673 -0.56403 -0.55102 -0.53201 -0.52452 -0.51539 -0.50647 -0.50464 -0.49776 -0.49381 -0.48687 -0.48412 -0.47827 -0.46759 -0.46260 -0.46091 -0.45947 -0.45620 -0.43801 -0.43095 -0.41464 -0.41306 -0.40525 -0.40193 -0.40003 -0.39661 -0.39112 -0.38733 -0.37916 -0.37711 -0.37280 -0.37093 -0.35741 -0.35414 -0.35143 -0.34094 -0.33910 -0.32536 -0.32160 -0.30955 -0.30130 -0.29773 -0.29329 -0.28803 -0.28467 -0.28057 -0.27915 -0.25304 -0.07079 -0.04492 -0.04157 -0.01592 -0.00419 0.00253 0.00699 0.01076 0.01360 0.02052 0.02236 0.02340 0.03045 0.03439 0.03521 0.03989 0.04133 0.04195 0.04875 0.04966 0.05255 0.05579 0.06040 0.06276 0.06717 0.06995 0.07095 0.07488 0.07630 0.07983 0.08155 0.08397 0.08655 0.09404 0.09769 0.09959 0.10031 0.10287 0.10377 0.10679 0.10992 0.11750 0.11888 0.12067 0.12381 0.12726 0.12936 0.13536 0.13751 0.13897 0.14195 0.14597 0.14721 0.14865 0.15304 0.15686 0.15746 0.16180 0.16441 0.16644 0.17079 0.17218 0.17529 0.17629 0.18062 0.18301 0.18437 0.18669 0.18873 0.18980 0.19180 0.19718 0.19809 0.20074 0.20334 0.20365 0.20550 0.20783 0.21123 0.21293 0.21709 0.21866 0.22204 0.22395 0.22535 0.22796 0.23180 0.23187 0.23401 0.23629 0.23854 0.23967 0.24085 0.24605 0.24765 0.25010 0.25095 0.25496 0.25661 0.26017 0.26154 0.26333 0.26864 0.27031 0.27260 0.27471 0.27769 0.28039 0.28142 0.28691 0.28857 0.29116 0.29493 0.29615 0.29679 0.29961 0.30095 0.30423 0.30831 0.30898 0.31421 0.31656 0.31899 0.32172 0.32336 0.32911 0.32947 0.33083 0.33328 0.33446 0.34103 0.34298 0.34340 0.34598 0.34899 0.35210 0.35760 0.36207 0.36331 0.36613 0.36744 0.37314 0.37551 0.37867 0.38368 0.38732 0.39127 0.39394 0.39579 0.39815 0.40093 0.40752 0.40886 0.40970 0.41326 0.41776 0.41875 0.41967 0.42060 0.42565 0.42747 0.43505 0.43722 0.44014 0.44382 0.44634 0.44870 0.45206 0.45702 0.46137 0.46381 0.46567 0.46702 0.47370 0.47660 0.48209 0.48704 0.48926 0.49312 0.49489 0.49965 0.50196 0.50316 0.50862 0.51405 0.51612 0.52075 0.52246 0.52774 0.52819 0.53320 0.53951 0.54217 0.54397 0.54914 0.55101 0.55496 0.55779 0.56370 0.56589 0.56909 0.57288 0.57373 0.57699 0.57954 0.58564 0.58876 0.59640 0.59873 0.60173 0.60347 0.60493 0.60896 0.61460 0.61760 0.62215 0.62524 0.62615 0.62835 0.62999 0.63502 0.64140 0.64283 0.64636 0.65382 0.65484 0.66024 0.66296 0.66428 0.67100 0.67361 0.67893 0.68017 0.68321 0.68400 0.68570 0.69114 0.69470 0.69763 0.70031 0.70392 0.70756 0.71174 0.71763 0.71854 0.72017 0.72245 0.72449 0.72621 0.73436 0.73479 0.74103 0.74888 0.75352 0.75488 0.75642 0.75864 0.76451 0.76934 0.77080 0.77466 0.78042 0.78213 0.78505 0.78882 0.79185 0.79955 0.80145 0.80466 0.81133 0.81279 0.81656 0.82119 0.83168 0.83743 0.83857 0.84330 0.84723 0.85119 0.85296 0.85916 0.86499 0.86696 0.86927 0.87520 0.87841 0.88141 0.88380 0.89111 0.89365 0.89774 0.90142 0.90921 0.91292 0.91619 0.92123 0.92393 0.93084 0.93924 0.94374 0.94758 0.94976 0.96199 0.96414 0.96504 0.97172 0.97539 0.98225 0.98702 0.99193 0.99780 1.00196 1.00656 1.00960 1.01191 1.01390 1.01919 1.02612 1.02878 1.03423 1.03584 1.03781 1.04590 1.04699 1.04907 1.05339 1.05628 1.06011 1.06484 1.06853 1.07423 1.07979 1.08510 1.08644 1.09131 1.09869 1.10217 1.10552 1.10974 1.11168 1.11674 1.12043 1.12105 1.12823 1.12993 1.13423 1.13541 1.14091 1.14409 1.14778 1.14930 1.15098 1.15600 1.16021 1.16535 1.16662 1.17394 1.17936 1.18483 1.18588 1.19263 1.19510 1.19859 1.20142 1.20591 1.21178 1.21324 1.21649 1.22156 1.22430 1.22921 1.23148 1.23622 1.24160 1.24440 1.24536 1.25304 1.25397 1.25609 1.26105 1.26537 1.26878 1.27018 1.27396 1.27472 1.27948 1.28361 1.28740 1.29158 1.29395 1.29880 1.30090 1.30929 1.30989 1.31575 1.32117 1.32579 1.32893 1.33224 1.33558 1.33780 1.34125 1.34214 1.34829 1.35029 1.35569 1.35951 1.36864 1.37104 1.37373 1.37576 1.37966 1.38117 1.39550 1.40166 1.40396 1.40532 1.41267 1.41448 1.41820 1.42631 1.43134 1.43887 1.44473 1.44959 1.45481 1.45978 1.46809 1.46823 1.47238 1.47626 1.48306 1.48873 1.49588 1.49722 1.50079 1.50393 1.51393 1.51542 1.52312 1.52768 1.53362 1.53557 1.53974 1.54839 1.55342 1.55698 1.56845 1.57301 1.58026 1.58269 1.60134 1.60651 1.60997 1.62172 1.63197 1.63353 1.63858 1.64925 1.65364 1.66010 1.66898 1.67104 1.67809 1.68159 1.68385 1.68795 1.70296 1.70951 1.71478 1.71951 1.72579 1.73255 1.73792 1.74166 1.75049 1.75364 1.76941 1.77488 1.78009 1.78788 1.80330 1.81017 1.81463 1.82126 1.82517 1.82787 1.84332 1.84897 1.85236 1.85582 1.86767 1.87645 1.88153 1.89376 1.90450 1.91091 1.91568 1.92347 1.92702 1.93261 1.93791 1.94902 1.95692 1.95762 1.96066 1.96550 1.97540 1.98207 1.98996 1.99285 1.99638 2.00161 2.01782 2.02238 2.02477 2.02835 2.03373 2.04034 2.04641 2.05578 2.06161 2.06956 2.08296 2.09133 2.10106 2.10877 2.11385 2.11847 2.12183 2.14073 2.14227 2.14604 2.14988 2.16374 2.16977 2.17878 2.18090 2.18328 2.19103 2.19680 2.20096 2.20780 2.20859 2.22467 2.23845 2.25471 2.26647 2.26931 2.27652 2.28805 2.30253 2.31146 2.32248 2.33591 2.34326 2.35016 2.36542 2.37417 2.38147 2.39329 2.39617 2.39930 2.40717 2.41615 2.42837 2.43435 2.44005 2.44672 2.45828 2.46502 2.46776 2.47241 2.48914 2.49496 2.51036 2.51933 2.52979 2.54354 2.55014 2.56838 2.58066 2.58703 2.59440 2.61464 2.63310 2.64230 2.65430 2.66035 2.66949 2.67331 2.67954 2.69585 2.70226 2.71520 2.72932 2.74123 2.74470 2.76725 2.77069 2.77880 2.78522 2.79602 2.80850 2.81045 2.81364 2.82134 2.82868 2.83224 2.84194 2.84349 2.85452 2.85657 2.86299 2.87503 2.87941 2.89200 2.89393 2.89696 2.90125 2.90399 2.91288 2.92283 2.92418 2.92957 2.94011 2.94732 2.94883 2.95735 2.96634 2.96827 2.97662 2.98371 2.98629 2.99310 2.99518 2.99879 3.00580 3.01481 3.02355 3.02619 3.03475 3.03938 3.04332 3.05903 3.06461 3.07385 3.08264 3.09304 3.10449 3.10918 3.11265 3.13350 3.14177 3.15337 3.15482 3.15702 3.17517 3.18087 3.19127 3.20181 3.20432 3.21152 3.21354 3.23046 3.23471 3.24029 3.24848 3.25434 3.26129 3.26642 3.27370 3.28452 3.28838 3.29378 3.30071 3.30300 3.31081 3.31532 3.32354 3.32609 3.33015 3.33096 3.34230 3.35232 3.35690 3.36026 3.37101 3.37175 3.37637 3.38314 3.41300 3.42216 3.42491 3.43469 3.44364 3.44818 3.45428 3.46430 3.46967 3.47802 3.48588 3.50038 3.50703 3.51903 3.52310 3.52980 3.53852 3.54596 3.54992 3.55358 3.55823 3.56053 3.56644 3.56776 3.57692 3.58273 3.58543 3.59115 3.59810 3.60405 3.60776 3.61259 3.62386 3.63138 3.64270 3.64322 3.65581 3.65778 3.66297 3.66798 3.67012 3.67535 3.69195 3.69846 3.70385 3.70866 3.71937 3.72169 3.73067 3.73449 3.73976 3.74874 3.75304 3.76622 3.77211 3.77509 3.78514 3.79808 3.80622 3.81024 3.81348 3.82417 3.83344 3.84139 3.85048 3.86201 3.87825 3.88263 3.89364 3.90678 3.91518 3.91546 3.92911 3.94061 3.94282 3.94919 3.96723 3.97013 3.98279 3.99527 4.01187 4.02189 4.03274 4.04637 4.05552 4.06115 4.08020 4.08120 4.09048 4.10341 4.12859 4.13731 4.14475 4.15821 4.16362 4.17027 4.18174 4.18974 4.19460 4.20101 4.20768 4.21516 4.21935 4.22661 4.23445 4.24630 4.24820 4.25179 4.25702 4.26791 4.27644 4.28487 4.28714 4.29003 4.30289 4.31026 4.31684 4.31998 4.32301 4.32517 4.33351 4.34176 4.34323 4.34755 4.35419 4.36400 4.36741 4.36822 4.38004 4.38542 4.39907 4.39997 4.40966 4.42326 4.43694 4.44068 4.45796 4.46237 4.46763 4.47853 4.47987 4.49055 4.49824 4.50164 4.51044 4.51562 4.53546 4.53858 4.54806 4.55931 4.57215 4.57500 4.58810 4.59123 4.59374 4.59780 4.60698 4.61783 4.62057 4.63319 4.63558 4.64673 4.65475 4.66336 4.67661 4.68558 4.69480 4.70614 4.71930 4.72655 4.74252 4.74524 4.76051 4.77304 4.78632 4.79745 4.82384 4.85070 4.85743 4.89283 4.90943 4.92362 4.93127 4.94800 4.95368 4.96470 4.97863 4.99606 5.00439 5.02785 5.03678 5.04440 5.05323 5.07168 5.07770 5.09550 5.09889 5.10961 5.11435 5.12094 5.13934 5.15491 5.17656 5.18263 5.18792 5.19266 5.20447 5.21228 5.23416 5.23755 5.24869 5.25614 5.26012 5.26860 5.28203 5.29981 5.30888 5.31612 5.33355 5.35925 5.38612 5.39076 5.40031 5.41753 5.43435 5.45238 5.47319 5.48528 5.49567 5.49644 5.50479 5.52986 5.54783 5.56014 5.57023 5.58627 5.62227 5.63875 5.64312 5.66224 5.66563 5.66900 5.67293 5.68444 5.69707 5.72922 5.74229 5.74863 5.75445 5.77054 5.77700 5.78260 5.79621 5.83044 5.84041 5.85299 5.86727 5.88786 5.89140 5.90388 5.92511 5.94883 5.96771 5.98452 5.98892 5.99705 6.05425 6.06775 6.07583 6.12011 6.12862 6.15368 6.19347 6.22588 6.26452 6.29957 6.32078 6.34443 6.35656 6.37852 6.39071 6.47075 6.54055 6.58228 6.59381 6.61564 6.62152 6.71140 6.86109 6.94733 6.99778 7.03742 7.06397 7.07909 7.11955 7.14014 7.17628 7.18534 7.19268 7.23469 7.24131 7.25489 7.26263 7.27651 7.28200 7.29290 7.30448 7.30792 7.31846 7.33845 7.35215 7.36019 7.37127 7.38100 7.39613 7.39859 7.40645 7.40950 7.42963 7.43170 7.43564 7.43731 7.44935 7.45986 7.49590 7.50275 7.56454 7.58629 7.62254 7.63064 7.63741 7.65769 7.67013 7.69564 7.77654 7.85228 7.86243 7.88702 7.89798 7.90193 7.93385 7.93874 7.94005 7.95358 7.96510 7.96813 7.97091 7.98467 8.00036 8.02121 8.10161 8.11583 8.14311 8.16166 8.18176 8.21485 8.22315 8.23671 8.27743 8.30835 8.31070 8.35222 8.35658 8.42484 8.44270 8.48158 8.50937 8.67623 9.20589 9.36841 10.31398 10.32370 10.36235 10.37764 10.42894 10.44751 10.48897 10.51176 10.57069 10.59017 10.59405 10.65152 10.67961 10.71218 10.72573 10.74819 10.76417 10.82478 10.89189 10.98929 11.04429 11.10444 11.20113 11.22236 11.33060 11.38932 11.45177 11.51633 11.56560 11.80134 14.35337 14.37688 14.39238 14.41157 14.41302 14.41630 14.42479 14.44311 14.45056 14.45813 14.46421 14.47660 14.48352 14.50390 14.50470 14.52057 14.54170 14.54397 14.67097 14.68079 14.71214 14.77503 14.79669 14.87143 14.95474 15.04493 15.08502 15.09911 15.14006 15.23311 17.88069 17.97940 18.29542 23.97898 24.25064 24.29399 24.38045 24.51463 24.92395 24.95267 25.09891 25.12814 25.17772 25.23111 25.26957 25.35191 25.38530 25.77483 35.97722 36.15260 36.18574 36.30547 36.31793 36.45764 50.09275 50.19210 50.23607 50.29714 50.47908 50.49658 190.23340 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.950897 -0.549963 -0.604154 -0.574355 -0.665993 -0.616055 -0.809667 -0.636095 -1.012703 -1.052033 -1.039008 -1.123506 -0.891994 0.198414 0.653214 -0.209900 -0.484966 -0.182877 -0.304758 0.572025 1.351186 1.546418 1.275358 1.134874 0.217810 -0.058565 -0.511174 -0.210417 0.175155 0.468222 0.161537 0.162257 0.162005 0.178060 0.176976 0.270810 0.178458 0.162424 0.188115 0.154050 0.154396 0.159071 0.154224 0.180074 0.278515 0.273640 -0.00000 0.6956 3.8364 -6.7326 7.7801 -149.6809 -148.1393 -169.2593 -10.2960 24.3368 9.8589 6.0123 7.5539 -13.5661 -10.2960 24.3368 9.8589 -17.8627 143.4861 -50.6342 4.2196 -121.4754 -121.9389 11.5503 24.3147 -18.4237 12.1143 -10971.1887 -2781.3958 -1790.5262 -284.5945 130.0956 -70.9107 35.4204 158.9001 13.6633 -2189.9394 -2095.7520 -796.1693 175.4944 121.2679 -38.3380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 APULGAR 2022-03-16T00:00:00.000 0 Single Point ethametsulfuron-methyl CONF462 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1761.1368962 RMSD=5.448e-09 Dipole=-0.4615667,0.5725259,2.9712821 Quadrupole=1.9295394,8.4542231,-10.3837625,1.4648379,20.5375933,-0.9423916 PG=C01 [X(C15H18N6O6S1)] 0 2.2885894247 -0.00304494 -1.4892595022 0 2.3856780609 1.4519179386 -1.3527975363 0 2.784356027 -0.6467357283 -2.7017562529 0 2.8743240347 1.9400334889 2.1525800063 0 0.9902480475 1.02004088 1.3312678988 0 -5.4962535544 -0.2890782151 0.214977416 0 0.7373425937 -2.5970611423 -1.4287122539 0 0.6390606661 -0.303375801 -1.349193977 0 -1.2544663105 -1.6154791959 -0.9540361842 0 -1.7192475369 0.6524146706 -0.6531257407 0 -3.3917092058 -1.0090449767 -0.3745362921 0 -3.9316600455 1.2873339953 -0.0320500781 0 -2.2653787449 2.8598019351 -0.3087911982 0 3.084437442 -0.7835630288 -0.0748685595 0 3.0494175413 -0.1955843124 1.1998719148 0 3.825161913 -1.9351736212 -0.3206299643 0 3.7931996611 -0.7858765982 2.2220338576 0 4.5393109692 -2.5245088021 0.7208978185 0 4.5266275866 -1.9477763981 1.9867368918 0 2.184048928 0.9784040516 1.5414950732 0 0.1005822501 -1.5691614934 -1.2578449415 0 -2.1486331364 -0.6019086014 -0.6513045604 0 -2.6502947726 1.5799697088 -0.3299701589 0 -4.2278907793 -0.0068728002 -0.0755982068 0 -5.9398328627 -1.6780664963 0.2026831813 0 2.1177470274 3.1028421502 2.5802166482 0 -7.4071362964 -1.6710516856 0.5657372585 0 -0.9116594346 3.3069763257 -0.6166067374 0 3.8501391026 -2.3600626319 -1.3149433652 0 0.043699251 0.4796379782 -1.0247643881 0 3.7812974796 -0.3373559238 3.2079630427 0 5.1103977326 -3.4256848942 0.5327388695 0 5.08889144 -2.3981658251 2.7963668707 0 -5.7689438038 -2.0916230779 -0.7933871936 0 -5.3447092103 -2.2415016369 0.9243398657 0 -2.9725142793 3.5415814462 -0.0745813644 0 1.3391704256 2.8048104151 3.283756507 0 2.8437115101 3.7537306017 3.0618723954 0 1.6749842179 3.5955093935 1.7138120506 0 -7.5628537836 -1.2442250796 1.5599263721 0 -7.9875782001 -1.0954784074 -0.159956119 0 -7.7813987213 -2.6986480553 0.569202415 0 -0.8812945918 4.3895566946 -0.4997646248 0 -0.636211195 3.056119577 -1.6442182938 0 -0.1863668149 2.8548315178 0.0618613625 0 -1.6332438684 -2.5553866985 -0.9169965232