Gaussian 16 GINC-CIBELES2-213 LAMSABHI Optimization 8h2O-solo CONF19 water EM64L-G16RevC.01 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 40 40 272 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(H16O8)] C1[X(H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 127.99519999999998 0 1 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8964,-.0063,-1.1969;1.8725,-.0467,-.2212;1.3685,-.7785,-1.458;-.7841,-1.4576,-1.1903;.1327,2.2472,-2.541;1.429,-.3576,1.5367;2.0868,-.3216,2.2387;.4309,-2.8507,1.2166;.2335,-2.716,.2636;1.1444,-1.3014,1.4842;-.4218,-2.7433,1.6516;-.0691,-2.1241,-1.3505;-.407,-2.7215,-2.025;-.0166,1.8372,-1.6837;.7394,1.2183,-1.5376;-1.1999,.6651,1.7234;-1.0907,1.5861,1.412;-.2874,.3267,1.7629;-1.8513,-.1891,-.8401;-1.6894,.0203,.1052;-1.3795,.5249,-1.3016;-.731,3.1785,.5986;-.4433,2.7819,-.2491;.0878,3.4446,1.0276; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083825/Gau-12482.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083825/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-solo CONF19 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 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 (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 1 1 1 2 3 4 4 5 6 6 6 8 8 8 9 12 14 14 14 16 16 16 17 19 19 22 22 2 3 15 6 12 12 19 14 7 10 18 9 10 11 12 13 15 21 23 17 18 20 22 20 21 23 24 0.9769 0.9711 1.7188 1.8395 1.972 0.9905 1.6943 0.962 0.9627 0.9872 1.8615 0.9825 1.7265 0.9633 1.7456 0.9622 0.9879 1.9301 1.77 0.9784 0.974 1.8094 1.8239 0.9817 0.9723 0.9791 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 2 2 2 7 7 10 9 9 10 3 3 3 4 4 9 5 5 5 15 15 21 17 17 18 4 4 20 14 17 17 23 1 1 1 3 6 6 6 6 6 6 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 19 19 19 21 22 22 22 3 15 15 12 7 10 18 10 18 18 10 11 11 4 9 13 9 13 13 15 21 23 21 23 23 18 20 20 20 21 21 19 23 24 24 102.8464 102.1776 98.4766 157.5484 121.7185 100.3825 106.0391 105.7552 121.8515 95.2856 96.3389 104.174 101.2916 94.3507 98.9391 129.8992 101.754 106.1162 119.9 106.2656 125.1573 122.1557 94.8899 113.5123 91.845 103.6186 94.6452 99.5518 104.7664 98.4031 102.7311 159.3635 95.1862 102.149 104.3609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 12 8 6 1 16 6 16 14 1 12 8 6 1 16 6 16 14 2 4 9 10 15 17 18 20 23 2 4 9 10 15 17 18 20 23 6 19 12 8 14 22 16 19 22 6 19 12 8 14 22 16 19 22 4 1 2 3 4 1 4 1 6 4 1 2 3 4 1 4 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.3514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.0684 169.4832 174.1986 172.5908 170.6356 171.3813 172.9746 174.2729 179.4152 182.3762 185.9563 187.9819 177.5291 177.6643 183.7862 188.4437 186.4394 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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 2 2 7 7 18 18 2 2 7 7 10 10 10 10 10 11 11 11 3 3 9 9 13 13 5 15 23 5 5 15 15 21 21 17 17 18 18 18 18 20 20 4 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 6 6 6 6 6 6 3 3 14 14 14 14 14 14 12 12 12 8 8 8 8 8 8 16 16 16 16 16 16 12 12 12 12 12 12 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 19 19 19 19 22 22 22 22 21 21 7 10 18 7 10 18 12 12 5 21 23 5 21 23 4 9 13 9 11 9 11 9 11 17 20 17 20 17 20 3 4 13 3 4 13 20 21 20 21 20 21 19 19 19 17 24 17 24 17 24 4 21 4 21 23 24 23 24 14 14 133.7042 18.4704 -78.5654 -126.9429 117.8233 20.7875 34.7587 -69.8807 156.5474 -75.6574 16.3553 -99.0193 28.7758 120.7885 47.7018 -54.9355 162.9466 -23.1148 -128.1762 -151.7954 103.1431 83.1732 -21.8882 -55.4803 40.0974 89.7736 -174.6487 -157.2847 -61.707 24.7648 -70.6013 172.6642 126.1394 30.7733 -85.9612 -77.3113 27.4926 21.8113 126.6152 149.4393 -105.7568 161.0068 47.1725 -66.6164 168.5577 -88.8385 -60.1218 42.482 34.7873 137.3911 125.8143 25.4035 21.8366 -78.5742 66.8758 -38.2665 -32.8815 -138.0239 -71.0114 36.2969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 280 A 272 A 416 280 498.4102005389 24 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=141 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= 272 RedAO= T EigKep= 2.48D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 23 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00104 0.00295 0.00352 0.00495 0.00544 0.00639 0.00718 0.00907 0.01037 0.01292 0.01376 0.01652 0.01942 0.01998 0.02604 0.02912 0.03281 0.03653 0.03818 0.03948 0.04102 0.04426 0.04664 0.04832 0.04957 0.05048 0.05135 0.05288 0.05441 0.05669 0.05811 0.05984 0.06039 0.06118 0.06375 0.06671 0.06894 0.07150 0.07305 0.07482 0.07627 0.08060 0.08285 0.08850 0.09161 0.09610 0.10727 0.11311 0.13041 0.43032 0.43433 0.45640 0.47157 0.47721 0.48268 0.49327 0.50131 0.50546 0.51024 0.53740 0.54861 0.55016 0.55019 0.55060 0.61218 -9.98504644e-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 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 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 1.84903 1.84595 3.31815 3.52203 3.56455 1.86939 3.30115 1.82301 1.82351 1.86358 3.45554 1.85869 3.33918 1.82381 3.35239 1.82310 1.86730 3.57863 3.37304 1.85260 1.84967 3.46373 3.46355 1.85737 1.84511 1.85602 1.82343 1.79947 1.84090 1.72884 2.81674 2.14842 1.70359 1.75234 1.85560 2.12143 1.81526 1.70883 1.83631 1.92411 1.65350 1.61296 2.25937 1.90841 1.86035 2.10833 1.86000 2.25099 2.12535 1.65210 1.93501 1.58109 1.81969 1.63987 1.76107 1.82237 1.72789 1.79634 2.80559 1.68073 1.93427 1.83467 2.89077 2.97241 2.96400 2.94534 2.98684 3.01389 3.03175 3.01248 3.05107 3.07844 3.18807 3.14879 3.23145 3.05957 3.02977 3.19338 3.28320 3.28292 2.42251 0.43631 -1.39182 -2.10798 2.18901 0.36088 0.72405 -1.16670 2.67224 -1.30797 0.26493 -1.77412 0.52886 2.10176 0.71386 -1.19978 2.73943 -0.59511 -2.47769 -2.81735 1.58325 1.16447 -0.71812 -0.96453 0.70515 1.46977 3.13945 -2.70822 -1.03854 0.60783 -1.04407 3.03489 2.56562 0.91373 -1.29050 -1.28785 0.54198 0.31996 2.14979 2.68016 -1.77319 2.74349 0.72380 -1.21339 3.04999 -1.27151 -0.98502 0.97667 0.65510 2.61678 2.18738 0.42488 0.36175 -1.40074 1.14337 -0.73753 -0.61480 -2.49571 -1.18591 0.68426 0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00059 0.00005 -0.00073 0.00001 -0.00006 -0.00001 -0.00001 -0.00000 -0.00014 0.00005 -0.00011 0.00000 -0.00064 -0.00000 0.00004 0.00006 -0.00074 0.00000 0.00000 -0.00007 -0.00008 0.00000 -0.00001 0.00005 -0.00000 -0.00008 0.00019 0.00017 0.00044 0.00038 0.00027 -0.00057 0.00003 0.00005 -0.00017 0.00034 -0.00003 -0.00008 -0.00008 0.00032 -0.00029 -0.00024 0.00003 0.00017 0.00006 0.00042 -0.00036 -0.00007 0.00003 -0.00003 0.00003 -0.00011 0.00002 0.00002 0.00004 -0.00005 -0.00007 -0.00007 -0.00017 -0.00005 -0.00030 -0.00001 -0.00038 0.00012 0.00007 0.00014 0.00014 -0.00014 -0.00019 -0.00039 -0.00001 0.00022 0.00005 -0.00009 0.00014 -0.00036 0.00003 -0.00029 -0.00034 -0.00063 -0.00042 -0.00022 -0.00051 -0.00030 0.00122 0.00099 -0.00066 -0.00017 -0.00022 -0.00066 -0.00017 -0.00022 -0.00120 -0.00098 -0.00138 0.00076 0.00066 0.00012 0.00002 0.00023 0.00013 0.00055 0.00050 0.00062 0.00057 0.00043 0.00038 -0.00070 -0.00068 -0.00067 -0.00077 -0.00075 -0.00074 0.00034 0.00030 0.00064 0.00060 0.00072 0.00068 -0.00032 -0.00055 -0.00057 0.00043 0.00019 0.00010 -0.00015 0.00004 -0.00021 -0.00016 -0.00016 -0.00016 -0.00016 0.00016 0.00026 0.00014 0.00024 0.00047 0.00049 0.00004 -0.00000 0.00023 -0.00037 0.00013 0.00001 -0.00006 0.00000 0.00001 0.00005 -0.00000 -0.00000 -0.00017 -0.00000 0.00000 0.00000 -0.00001 0.00004 0.00010 0.00002 0.00001 -0.00034 -0.00002 0.00005 -0.00000 -0.00000 0.00001 -0.00008 0.00005 -0.00000 0.00009 0.00006 -0.00017 0.00008 -0.00007 -0.00004 0.00013 0.00000 0.00006 0.00016 -0.00000 -0.00002 -0.00009 0.00014 0.00008 -0.00006 0.00003 0.00004 -0.00006 -0.00003 -0.00011 0.00012 -0.00000 -0.00011 0.00013 0.00006 0.00006 -0.00005 0.00005 0.00005 0.00009 0.00005 -0.00005 -0.00006 -0.00031 0.00027 -0.00004 0.00019 -0.00020 -0.00001 -0.00005 0.00004 0.00002 -0.00016 -0.00015 0.00007 0.00014 0.00000 -0.00004 0.00040 -0.00016 0.00006 -0.00005 -0.00019 0.00003 -0.00008 0.00016 0.00012 0.00004 0.00006 0.00016 -0.00004 -0.00002 0.00009 -0.00011 -0.00025 -0.00005 -0.00041 -0.00055 -0.00037 -0.00051 -0.00031 -0.00046 0.00018 0.00007 0.00034 0.00023 0.00033 0.00022 0.00014 0.00019 -0.00013 0.00032 0.00036 0.00004 0.00008 0.00005 0.00004 0.00002 0.00017 0.00014 -0.00011 -0.00014 -0.00004 0.00000 0.00010 -0.00001 0.00009 -0.00005 0.00005 0.00003 -0.00004 0.00004 -0.00003 -0.00008 -0.00021 -0.00022 -0.00035 0.00001 0.00009 0.00005 0.00001 -0.00036 -0.00032 -0.00060 0.00002 -0.00013 -0.00000 0.00001 0.00004 -0.00014 0.00005 -0.00028 -0.00000 -0.00064 -0.00000 0.00003 0.00010 -0.00065 0.00002 0.00001 -0.00041 -0.00010 0.00005 -0.00001 0.00005 0.00000 -0.00016 0.00025 0.00016 0.00053 0.00044 0.00010 -0.00049 -0.00004 0.00002 -0.00004 0.00034 0.00003 0.00008 -0.00009 0.00030 -0.00039 -0.00010 0.00011 0.00011 0.00009 0.00046 -0.00041 -0.00010 -0.00008 0.00009 0.00003 -0.00022 0.00015 0.00008 0.00010 -0.00010 -0.00003 -0.00002 -0.00008 -0.00000 -0.00035 -0.00007 -0.00068 0.00039 0.00003 0.00033 -0.00006 -0.00015 -0.00024 -0.00035 0.00001 0.00006 -0.00010 -0.00003 0.00028 -0.00036 -0.00001 0.00011 -0.00050 -0.00057 -0.00046 -0.00041 -0.00048 -0.00038 0.00138 0.00111 -0.00062 -0.00011 -0.00005 -0.00070 -0.00019 -0.00013 -0.00131 -0.00123 -0.00143 0.00035 0.00011 -0.00025 -0.00049 -0.00008 -0.00033 0.00072 0.00057 0.00096 0.00080 0.00076 0.00060 -0.00056 -0.00049 -0.00080 -0.00046 -0.00038 -0.00070 0.00042 0.00035 0.00069 0.00062 0.00089 0.00082 -0.00044 -0.00069 -0.00061 0.00044 0.00029 0.00009 -0.00006 -0.00001 -0.00016 -0.00013 -0.00020 -0.00012 -0.00019 0.00008 0.00005 -0.00009 -0.00011 0.00048 0.00058 1.84908 1.84597 3.31779 3.52170 3.56395 1.86941 3.30102 1.82301 1.82351 1.86362 3.45540 1.85874 3.33891 1.82381 3.35175 1.82310 1.86733 3.57873 3.37239 1.85263 1.84968 3.46332 3.46345 1.85742 1.84510 1.85608 1.82343 1.79931 1.84115 1.72901 2.81727 2.14886 1.70370 1.75185 1.85555 2.12144 1.81522 1.70917 1.83634 1.92419 1.65342 1.61326 2.25898 1.90831 1.86046 2.10844 1.86010 2.25145 2.12494 1.65200 1.93492 1.58118 1.81971 1.63965 1.76122 1.82245 1.72799 1.79624 2.80556 1.68071 1.93419 1.83467 2.89042 2.97234 2.96331 2.94573 2.98687 3.01422 3.03169 3.01233 3.05083 3.07810 3.18809 3.14885 3.23135 3.05955 3.03006 3.19302 3.28319 3.28303 2.42201 0.43574 -1.39228 -2.10839 2.18853 0.36050 0.72543 -1.16559 2.67161 -1.30808 0.26488 -1.77482 0.52867 2.10163 0.71255 -1.20101 2.73800 -0.59475 -2.47759 -2.81760 1.58275 1.16438 -0.71845 -0.96381 0.70572 1.47072 3.14025 -2.70747 -1.03794 0.60727 -1.04455 3.03410 2.56517 0.91334 -1.29119 -1.28744 0.54233 0.32064 2.15041 2.68105 -1.77237 2.74305 0.72311 -1.21399 3.05043 -1.27122 -0.98493 0.97661 0.65509 2.61663 2.18724 0.42469 0.36163 -1.40093 1.14344 -0.73748 -0.61489 -2.49581 -1.18543 0.68483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.001369 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.990866e-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 1 1 1 2 3 4 4 5 6 6 6 8 8 8 9 12 14 14 14 16 16 16 17 19 19 22 22 2 3 15 6 12 12 19 14 7 10 18 9 10 11 12 13 15 21 23 17 18 20 22 20 21 23 24 0.9785 0.9768 1.7559 1.8638 1.8863 0.9892 1.7469 0.9647 0.965 0.9862 1.8286 0.9836 1.767 0.9651 1.774 0.9647 0.9881 1.8937 1.7849 0.9804 0.9788 1.8329 1.8328 0.9829 0.9764 0.9822 0.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 2 2 2 7 7 10 9 9 10 3 3 3 4 4 9 5 5 5 15 15 21 17 17 18 4 4 20 14 17 17 23 1 1 1 3 6 6 6 6 6 6 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 19 19 19 21 22 22 22 3 15 15 12 7 10 18 10 18 18 10 11 11 4 9 13 9 13 13 15 21 23 21 23 23 18 20 20 20 21 21 19 23 24 24 103.1022 105.4759 99.0554 161.3875 123.0953 97.6087 100.4014 106.3178 121.5488 104.0067 97.9088 105.2129 110.2435 94.7386 92.4158 129.4522 109.3441 106.5901 120.7985 106.5704 128.9723 121.7738 94.6583 110.8677 90.5899 104.2604 93.9574 100.9021 104.414 99.0007 102.9225 160.7482 96.299 110.8253 105.1189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 12 8 6 1 16 6 16 14 1 12 8 6 1 16 6 16 2 4 9 10 15 17 18 20 23 2 4 9 10 15 17 18 20 6 19 12 8 14 22 16 19 22 6 19 12 8 14 22 16 19 4 1 2 3 4 1 4 1 6 4 1 2 3 4 1 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 165.6289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.3068 169.8244 168.7557 171.1334 172.6833 173.7063 172.6022 174.8135 176.3819 182.6632 180.4126 185.1482 175.3006 173.5933 182.9671 188.1134 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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 2 2 7 7 18 18 2 2 7 7 10 10 10 10 10 11 11 11 3 3 9 9 13 13 5 15 23 5 5 15 15 21 21 17 17 18 18 18 18 20 20 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 6 6 6 6 6 6 3 3 14 14 14 14 14 14 12 12 12 8 8 8 8 8 8 16 16 16 16 16 16 12 12 12 12 12 12 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 19 19 19 19 22 22 22 22 21 7 10 18 7 10 18 12 12 5 21 23 5 21 23 4 9 13 9 11 9 11 9 11 17 20 17 20 17 20 3 4 13 3 4 13 20 21 20 21 20 21 19 19 19 17 24 17 24 17 24 4 21 4 21 23 24 23 24 14 138.7996 24.9988 -79.7454 -120.7783 125.4209 20.6768 41.4849 -66.8467 153.1078 -74.9409 15.1796 -101.6496 30.3017 120.4221 40.9012 -68.7424 156.9578 -34.097 -141.9614 -161.4223 90.7134 66.7189 -41.1454 -55.2637 40.4022 84.2114 179.8774 -155.1697 -59.5037 34.8262 -59.8206 173.8866 146.9995 52.3527 -73.9401 -73.7886 31.0531 18.3322 123.1739 153.562 -101.5963 157.1902 41.4708 -69.5219 174.7516 -72.8519 -56.4373 55.9592 37.5342 149.9306 125.3275 24.344 20.7269 -80.2566 65.5102 -42.2576 -35.2256 -142.9934 -67.9479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0227404263 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8964,-.0063,-1.1969;1.8725,-.0467,-.2212;1.3685,-.7785,-1.458;-.7841,-1.4576,-1.1903;.1327,2.2472,-2.541;1.429,-.3576,1.5367;2.0868,-.3216,2.2387;.4309,-2.8507,1.2166;.2335,-2.716,.2636;1.1444,-1.3014,1.4842;-.4218,-2.7433,1.6516;-.0691,-2.1241,-1.3505;-.407,-2.7215,-2.025;-.0166,1.8372,-1.6837;.7394,1.2183,-1.5376;-1.1998,.6651,1.7234;-1.0907,1.5861,1.412;-.2874,.3267,1.7629;-1.8513,-.1891,-.8401;-1.6894,.0203,.1052;-1.3795,.5249,-1.3016;-.731,3.1785,.5986;-.4433,2.7819,-.2491;.0878,3.4446,1.0276; 0.000000 0.976853 0.000000 0.971092 1.522855 0.000000 3.048102 3.160237 2.272957 0.000000 3.161571 3.697340 3.443145 4.048537 0.000000 2.795504 1.839499 3.024741 3.680280 5.009321 0.000000 3.455298 2.484459 3.793390 4.614154 5.767375 0.962678 0.000000 4.007853 3.465211 3.510853 3.034802 6.340118 2.704477 3.191072 0.000000 3.498658 3.169644 2.829454 2.175490 5.701718 2.934706 3.615140 0.982537 0.000000 3.071018 2.238932 2.996653 3.300975 5.460634 0.987185 1.554790 1.726549 2.078688 0.000000 4.580306 4.005375 4.090848 3.140187 6.541486 3.021655 3.535906 0.963293 1.535198 2.135464 0.000000 2.893368 3.059536 1.972016 0.990518 4.535050 3.701520 4.558445 2.714404 1.745616 3.191423 3.085555 0.000000 3.655557 3.950198 2.692401 1.560815 5.024483 4.652384 5.491564 3.350607 2.376479 4.091193 3.676673 0.962227 0.000000 2.700891 3.042439 2.968357 3.418766 0.961965 4.156668 4.946680 5.530634 4.958418 4.608053 5.680617 3.975619 4.588014 0.000000 1.718825 2.148712 2.095104 3.098762 1.559989 3.522851 4.294991 4.923166 4.356525 3.955284 5.216721 3.443943 4.132055 0.987856 0.000000 4.308798 3.705050 4.336059 3.628836 4.739625 2.826904 3.470036 3.908576 3.951903 3.069163 3.496824 4.302029 5.113474 3.792408 3.834183 0.000000 4.273753 3.756850 4.458222 4.016270 4.190436 3.184709 3.797293 4.694580 4.645546 3.652232 4.387396 4.737231 5.552980 3.286341 3.490639 0.978403 0.000000 3.693310 2.956577 3.786498 3.485980 4.731663 1.861549 2.506698 3.303081 3.431862 2.185973 3.074993 3.968360 4.863518 3.772816 3.569699 0.973966 1.534482 0.000000 3.768996 3.777510 3.331046 1.694279 3.572788 4.054361 5.000498 4.064778 3.456813 3.951416 3.843966 2.679724 3.146809 2.860666 3.029687 2.779523 2.966827 3.080198 0.000000 3.814947 3.577413 3.525930 2.163843 3.909171 3.451980 4.350644 3.738107 3.348134 3.417425 3.411117 3.056661 3.701276 3.049499 3.167517 1.809394 2.125539 2.192574 0.981713 0.000000 3.320322 3.474120 3.045481 2.073029 2.605597 4.089341 5.026494 4.584092 3.944034 4.179287 4.507803 2.955874 3.465270 1.930145 2.241959 3.033593 2.928000 3.259354 0.972310 1.526387 0.000000 4.502247 4.225184 4.929023 4.969563 3.386782 4.248476 4.783374 6.171160 5.982311 4.936699 6.022672 5.688160 6.465110 2.741995 3.250799 2.793264 1.823887 3.112108 3.829592 3.337079 3.327573 0.000000 3.761175 3.655724 4.173755 4.356071 2.422905 4.068250 4.713996 5.885427 5.563077 4.711489 5.843034 5.042039 5.782895 1.769952 2.345991 2.990650 2.146641 3.178105 3.340454 3.050349 2.660483 0.979111 0.000000 4.486474 4.115062 5.064863 5.450778 3.764410 4.063790 4.432465 6.307452 6.209528 4.883566 6.240143 6.057300 6.898072 3.153749 3.458487 3.141310 2.233915 3.225312 4.522426 3.966728 4.012823 0.961945 1.533366 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3437,-1.2964,1.7893;-.4521,-.3256,1.7981;-.9601,-1.5762,1.093;-1.1722,-1.2294,-1.1433;2.3357,-2.3869,.5137;-.7918,1.4311,1.371;-.9536,2.0947,2.0494;-2.9757,1.0076,-.167;-2.7291,.0784,-.3696;-1.6441,1.3338,.8825;-2.7185,1.4972,-.9557;-1.9643,-1.4736,-.6011;-2.4205,-2.1649,-1.091;1.904,-1.5509,.3134;1.126,-1.4893,.9191;.7619,1.8354,-.9558;1.658,1.5787,-.6585;.2308,1.8,-.1401;.268,-.7364,-1.8874;.3645,.2097,-1.6435;.8951,-1.1769,-1.289;3.1909,.8512,.0104;2.8069,-.0356,.1673;3.2387,1.2487,.8851; 1.1545073 0.7400188 0.6647903 -19.12700 -19.12612 -19.12541 -19.12432 -19.12190 -19.11922 -19.11635 -19.11187 -1.03034 -1.02207 -1.01722 -1.01387 -1.00922 -1.00428 -0.99704 -0.99186 -0.54221 -0.53942 -0.53804 -0.53265 -0.52990 -0.52322 -0.52078 -0.51840 -0.43903 -0.42680 -0.41464 -0.40731 -0.40245 -0.39369 -0.38899 -0.37169 -0.32841 -0.32695 -0.32549 -0.32397 -0.32083 -0.31927 -0.31833 -0.31363 0.00620 0.03935 0.04944 0.06254 0.07551 0.08437 0.10065 0.10813 0.11071 0.12620 0.13619 0.14222 0.14749 0.15397 0.15895 0.16430 0.16959 0.17437 0.19241 0.19704 0.19988 0.20549 0.21214 0.22203 0.22312 0.23178 0.23703 0.24397 0.25540 0.25912 0.26273 0.26480 0.26960 0.27545 0.28176 0.28644 0.29051 0.29703 0.29905 0.33490 0.36327 0.37248 0.38896 0.44345 0.46053 0.46603 0.47714 0.49685 0.52332 0.52642 0.53673 0.54288 0.54707 0.55843 0.56685 0.57334 0.58741 0.60707 0.61128 0.64423 0.65361 0.66418 0.66997 0.68030 0.91044 0.93928 0.95441 0.96063 0.96206 0.97142 0.98649 1.01540 1.02248 1.03078 1.03378 1.03970 1.05232 1.06565 1.06737 1.06812 1.07872 1.09133 1.09763 1.10502 1.10972 1.12036 1.12219 1.16118 1.22180 1.25185 1.26484 1.26930 1.28369 1.29416 1.30337 1.31719 1.32649 1.33890 1.35438 1.37549 1.38711 1.39349 1.40946 1.42309 1.43882 1.44581 1.47888 1.49835 1.50548 1.53157 1.53371 1.54405 1.57868 1.59357 1.59737 1.62467 1.63613 1.66067 1.66360 1.69715 1.72665 1.75127 1.75476 1.77548 1.79655 1.80222 1.82292 1.86043 2.01718 2.03330 2.04715 2.05638 2.06688 2.20860 2.22472 2.27144 2.30574 2.31306 2.31591 2.35516 2.37431 2.41060 2.43121 2.47967 2.53323 2.55504 2.56821 2.61842 2.64791 2.68596 2.69548 2.70577 2.72463 2.72720 2.75362 2.77574 2.80744 2.81437 2.84054 2.87041 3.06900 3.07664 3.08996 3.09695 3.09918 3.11098 3.11690 3.12664 3.13740 3.13995 3.14743 3.15286 3.18133 3.18996 3.19918 3.21555 3.29901 3.30409 3.31424 3.32830 3.34695 3.36362 3.37711 3.40209 3.66811 3.68174 3.70293 3.70747 3.74167 3.74455 3.75941 3.78488 3.90325 3.90468 3.91471 3.93731 3.94500 3.94816 3.95197 3.97224 5.00036 5.01729 5.01991 5.02728 5.03645 5.04908 5.05653 5.06158 5.37187 5.39267 5.40715 5.42952 5.44526 5.47671 5.50069 5.50689 5.65923 5.66396 5.67236 5.67692 5.69544 5.70737 5.72856 5.76246 49.88486 49.89049 49.90954 49.92024 49.92737 49.94119 49.95351 49.98543 1-A. -1.3768 -1.8007 3.0524 3.8020 -60.1000 -45.9066 -60.7767 -4.2249 14.0629 11.5550 -4.5056 9.6878 -5.1823 -4.2249 14.0629 11.5550 2.7107 -28.7992 17.5791 -5.7116 -32.7164 8.6394 -9.8934 22.0678 13.1108 -2.2617 -1456.6779 -564.4457 -529.5310 19.3500 120.8754 -44.6633 70.8196 27.3108 54.1047 -221.1000 -235.4668 -173.0258 29.9843 48.0802 -11.4869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7973,-.0694,-1.0832;1.7683,-.0788,-.1052;1.2465,-.8378,-1.3286;-.8711,-1.4266,-1.2089;.1794,2.2604,-2.6137;1.3568,-.4099,1.6822;2.0001,-.3218,2.396;.6865,-3.0015,1.105;.3271,-2.7743,.2181;1.1684,-1.374,1.5964;-.0758,-3.2938,1.6198;-.1575,-2.0974,-1.3484;-.4556,-2.6719,-2.0638;-.0241,1.8536,-1.763;.7084,1.2185,-1.5719;-1.1919,.7552,1.7254;-1.028,1.6667,1.4039;-.2998,.3572,1.7871;-1.9059,-.0631,-.8599;-1.7338,.1387,.0865;-1.4042,.6327,-1.3262;-.7064,3.2406,.5215;-.4089,2.8329,-.3211;.075,3.6803,.878; 0.000000 0.978463 0.000000 0.976836 1.531319 0.000000 2.996371 3.162384 2.201120 0.000000 3.223004 3.780053 3.519832 4.082998 0.000000 2.820874 1.863777 3.043002 3.788862 5.193365 0.000000 3.494232 2.523658 3.834912 4.739148 5.922813 0.964957 0.000000 3.823622 3.343240 3.304174 3.203223 6.463277 2.738465 3.251641 0.000000 3.342399 3.073604 2.643339 2.299628 5.778324 2.965525 3.681965 0.983577 0.000000 3.045974 2.221014 2.974704 3.468666 5.649061 0.986162 1.561536 1.767020 2.137304 0.000000 4.605653 4.088087 4.058712 3.481477 6.988354 3.220770 3.707373 0.965117 1.548245 2.287788 0.000000 2.829255 3.054312 1.886277 0.989239 4.550241 3.784903 4.672129 2.747597 1.774006 3.309547 3.201355 0.000000 3.579183 3.937743 2.607960 1.566622 5.003299 4.736484 5.607462 3.384497 2.414627 4.209387 3.755065 0.964742 0.000000 2.734491 3.113664 3.007828 3.432832 0.964696 4.347311 5.111426 5.683563 5.046357 4.808836 6.159718 3.974957 4.556007 0.000000 1.755890 2.226526 2.139457 3.102095 1.565492 3.696049 4.448032 4.997497 4.392246 4.119542 5.582367 3.434366 4.090490 0.988133 0.000000 4.183736 3.579011 4.220194 3.670575 4.793125 2.802699 3.434917 4.245694 4.127534 3.181370 4.201325 4.319199 5.161902 3.839148 3.833766 0.000000 4.145181 3.625423 4.348883 4.052194 4.236984 3.174418 3.756053 4.982098 4.792210 3.755973 5.055707 4.743623 5.583626 3.327492 3.474417 0.980356 0.000000 3.580336 2.836904 3.677873 3.533369 4.818628 1.828590 2.474138 3.566402 3.558285 2.277977 3.661731 3.984628 4.902041 3.862443 3.611259 0.978804 1.546577 0.000000 3.709937 3.750876 3.279802 1.746893 3.580939 4.150593 5.091612 4.383527 3.674060 4.147616 4.464920 2.726462 3.218439 2.833862 2.997319 2.804123 2.981295 3.124592 0.000000 3.725656 3.514057 3.440659 2.207372 3.931091 3.521205 4.414512 4.093397 3.570727 3.604244 4.108765 3.089296 3.762596 3.047124 3.143359 1.832927 2.137463 2.235243 0.982878 0.000000 3.286595 3.472985 3.031257 2.130411 2.610527 4.214329 5.133752 4.846598 4.121893 4.380266 5.085410 3.001341 3.516270 1.893729 2.206027 3.061455 2.943589 3.314929 0.976388 1.532517 0.000000 4.449655 4.187504 4.885689 4.980355 3.402189 4.350839 4.850742 6.422199 6.110570 5.095584 6.656006 5.682593 6.457881 2.758231 3.236137 2.804002 1.832833 3.175059 3.776449 3.296468 3.271407 0.000000 3.724382 3.642026 4.150812 4.375482 2.435167 4.200687 4.810144 6.105210 5.680897 4.884900 6.435377 5.042423 5.774232 1.784934 2.327860 3.019590 2.172312 3.253487 3.304270 3.029902 2.615684 0.982165 0.000000 4.568676 4.238508 5.162849 5.597389 3.770832 4.361102 4.693324 6.713601 6.493155 5.220920 7.015086 6.196206 7.020439 3.212666 3.530381 3.298423 2.355386 3.465527 4.577953 4.054819 4.041626 0.964918 1.545988 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4137,-.9321,1.8306;-.5207,.031,1.6948;-.9922,-1.318,1.1445;-1.0512,-1.443,-1.0523;2.3928,-2.2688,.9794;-.9301,1.7221,1.0269;-1.0802,2.4897,1.592;-3.1999,.7615,-.1668;-2.7974,-.1138,-.3649;-1.8034,1.4969,.6278;-3.3491,1.1723,-1.0273;-1.858,-1.6121,-.5053;-2.2613,-2.4175,-.851;1.9597,-1.4969,.5956;1.1472,-1.3331,1.1336;.8145,1.7159,-1.1666;1.6868,1.5298,-.7597;.2051,1.7954,-.4048;.4793,-1.002,-1.7696;.5298,-.0268,-1.6581;1.0762,-1.3328,-1.0713;3.2185,.8878,.0156;2.843,.0254,.2982;3.4116,1.359,.8353; 1.1753159 0.7119469 0.6322470 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 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= 272 RedAO= T EigKep= 2.52D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 -5.41666333e-01 -7.08455726e-01 1.20090353e+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 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001863776 0.001500551 -0.001422733 -0.000134950 -0.000224998 0.003035218 -0.002090900 -0.003350895 -0.000651857 -0.000783235 0.000416134 -0.000152832 0.000334170 0.001501217 -0.002500841 -0.000628484 0.001524931 -0.000997287 0.001691602 0.000663567 0.001746714 0.001608805 -0.001195696 0.001296281 -0.000105473 0.000480142 -0.002457810 0.000009407 -0.000957688 0.000197282 -0.002178677 -0.000737248 0.001851048 0.003026617 0.000402853 -0.000008436 -0.000707656 -0.001790704 -0.001845784 -0.002920635 -0.000070726 0.001374934 0.001128484 -0.000620991 -0.000285555 -0.002666132 -0.001150063 0.000981602 -0.000292074 0.002197588 -0.000528870 0.003311286 -0.001444147 0.000292894 -0.002088066 -0.001353291 -0.000519397 -0.000307350 0.000417848 0.001896199 0.001603958 0.002984194 -0.001571952 -0.002745134 0.000365051 0.001423138 0.000616924 -0.001498821 -0.003121226 0.002453738 0.001941192 0.001969270 0.003350895 0.001626775 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.844627677689 -611.844628001427 -0.000000323738 -611.844628002997 -0.000000001570 -611.844628004818 -0.000000001821 -611.844628004971 -0.000000000153 -611.844628005 5 6.097383073222e+02 -2.434120671937e+03 7.188187843121e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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) PT8450.400S Thu May 4 15:56:06 2023 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.669091 0.346246 0.337194 0.419841 0.346107 -0.751225 0.346426 -0.717072 0.417528 0.413047 0.311769 -0.782342 0.348852 -0.782453 0.416178 -0.755248 0.392205 0.362593 -0.728057 0.370705 0.353768 -0.726681 0.418658 0.311052 -0.00000 -19.12898 -19.12865 -19.12845 -19.12471 -19.12246 -19.11737 -19.11524 -19.11048 -1.02853 -1.02091 -1.01715 -1.01052 -1.00781 -1.00361 -0.99592 -0.98983 -0.54396 -0.54118 -0.53927 -0.53281 -0.53025 -0.52046 -0.51971 -0.51770 -0.43823 -0.42813 -0.41123 -0.40539 -0.40146 -0.39004 -0.38703 -0.36976 -0.32940 -0.32813 -0.32731 -0.32441 -0.32096 -0.31871 -0.31730 -0.31206 0.00637 0.03791 0.04944 0.06455 0.07682 0.07963 0.10182 0.10744 0.11208 0.12537 0.13312 0.14279 0.14674 0.15211 0.15494 0.16171 0.16993 0.17723 0.18539 0.19426 0.19935 0.20315 0.20769 0.22068 0.22209 0.23155 0.23601 0.24670 0.25515 0.25916 0.26093 0.26492 0.26979 0.27843 0.28174 0.28460 0.28760 0.29245 0.29474 0.31930 0.34686 0.35995 0.37881 0.44246 0.45991 0.46583 0.47236 0.49885 0.50714 0.51340 0.53603 0.54304 0.54600 0.55984 0.56573 0.57707 0.58517 0.60122 0.61036 0.63979 0.64639 0.65371 0.66704 0.67078 0.91792 0.93993 0.95394 0.96056 0.97391 0.98184 0.99086 1.01905 1.02629 1.03051 1.03287 1.04256 1.05191 1.05372 1.06345 1.06977 1.08146 1.09104 1.09804 1.10290 1.10765 1.10839 1.11941 1.14260 1.22881 1.25045 1.25412 1.26300 1.27548 1.29217 1.29280 1.31257 1.32348 1.33176 1.34372 1.36852 1.38249 1.39229 1.39779 1.41174 1.41490 1.44235 1.47598 1.49548 1.51522 1.52786 1.53023 1.54802 1.57933 1.58800 1.59819 1.60951 1.63171 1.65198 1.66247 1.70344 1.72411 1.74471 1.75983 1.77154 1.78966 1.79540 1.82898 1.84924 2.01858 2.03025 2.04077 2.05735 2.05966 2.21508 2.21755 2.24767 2.28920 2.30665 2.32239 2.34264 2.35547 2.38998 2.41281 2.45920 2.52363 2.54125 2.55461 2.58892 2.59975 2.66560 2.67772 2.70300 2.70808 2.72090 2.73416 2.76908 2.79645 2.80249 2.83745 2.85402 3.06708 3.08330 3.09014 3.09224 3.09806 3.10686 3.11415 3.11824 3.13457 3.14323 3.14831 3.15439 3.17676 3.18140 3.19128 3.21425 3.29721 3.30150 3.30478 3.31709 3.33295 3.34967 3.37298 3.39848 3.67584 3.68296 3.70138 3.70534 3.73127 3.74060 3.74258 3.77643 3.90038 3.90235 3.91667 3.93144 3.93428 3.93991 3.94442 3.95657 5.00216 5.00500 5.01042 5.01880 5.02816 5.03751 5.05680 5.06779 5.35555 5.38126 5.39709 5.42644 5.44573 5.45492 5.48219 5.49897 5.64477 5.65465 5.66915 5.67127 5.69042 5.69920 5.71763 5.75523 49.87612 49.88214 49.90182 49.90663 49.92760 49.93784 49.95046 49.97473 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.677078 0.343303 0.341355 0.413014 0.351326 -0.750857 0.348079 -0.729536 0.415932 0.414942 0.317934 -0.772533 0.354486 -0.769243 0.407187 -0.767528 0.393578 0.378675 -0.723860 0.361887 0.352431 -0.735270 0.414425 0.317351 -0.00000 -7.52806520e-01 -5.07701919e-01 1.33056474e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9134 -1.2904 3.3820 4.0944 -54.2736 -41.7559 -63.2489 -4.5964 18.8973 8.6976 -1.1808 11.3369 -10.1561 -4.5964 18.8973 8.6976 -0.5634 -22.0447 11.6040 -13.6841 -16.7724 6.6244 -8.2530 15.2266 25.1222 -2.8678 -1442.2784 -520.0880 -525.6843 -8.5344 182.8592 -29.5074 66.6946 46.6169 30.7652 -207.3334 -240.1573 -171.6171 11.4155 55.4308 -19.5390 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.844628 8.167E-9 1.644E-5 -12.6103907,4.8032569,7.8071338,11.6292482,7.314696,-2.2436188 C01 [X(H16O8)] 1.4306514 -0.4790036 -0.5645119 0.000010731 0.000011571 -0.000039280 -0.000006775 -0.000021655 0.000042010 -0.000010146 -0.000011733 0.000023440 -0.000010240 0.000017417 0.000011036 0.000012376 0.000012797 -0.000000919 0.000003674 0.000040715 -0.000026955 -0.000004118 -0.000015980 0.000020356 -0.000023606 0.000013985 0.000009079 -0.000014777 -0.000005656 -0.000003507 -0.000009688 -0.000042530 -0.000005492 -0.000010751 -0.000010486 0.000003570 -0.000005633 -0.000003630 -0.000004330 0.000007624 -0.000007147 -0.000005965 -0.000000851 -0.000004928 -0.000008650 0.000008833 -0.000009373 0.000007551 -0.000011901 -0.000017587 -0.000002388 0.000004019 0.000019309 -0.000018096 0.000007276 0.000000567 0.000006345 0.000003366 -0.000018350 -0.000042881 0.000006365 0.000030755 0.000033934 0.000004796 0.000010546 0.000009239 0.000003297 0.000004762 -0.000004648 0.000020603 0.000002780 -0.000014083 0.000015526 0.000003849 0.000010633 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7973,-.0694,-1.0832;1.7683,-.0788,-.1052;1.2465,-.8378,-1.3286;-.8711,-1.4266,-1.2089;.1794,2.2604,-2.6137;1.3568,-.4099,1.6822;2.0001,-.3218,2.396;.6865,-3.0015,1.105;.3271,-2.7743,.2181;1.1684,-1.374,1.5964;-.0758,-3.2938,1.6198;-.1575,-2.0974,-1.3484;-.4556,-2.6719,-2.0638;-.0241,1.8536,-1.763;.7084,1.2185,-1.5719;-1.1919,.7552,1.7254;-1.028,1.6667,1.4039;-.2998,.3572,1.7871;-1.9059,-.0631,-.8599;-1.7338,.1387,.0865;-1.4042,.6327,-1.3262;-.7064,3.2406,.5215;-.4089,2.8329,-.3211;.075,3.6803,.878; Gaussian 16 GINC-CIBELES2-213 LAMSABHI Optimization 8h2O-solo CONF19 water EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7973,-.0694,-1.0832;1.7683,-.0788,-.1052;1.2465,-.8378,-1.3286;-.8711,-1.4266,-1.2089;.1794,2.2604,-2.6137;1.3568,-.4099,1.6822;2.0001,-.3218,2.396;.6865,-3.0015,1.105;.3271,-2.7743,.2181;1.1684,-1.374,1.5964;-.0758,-3.2938,1.6198;-.1575,-2.0974,-1.3484;-.4556,-2.6719,-2.0638;-.0241,1.8536,-1.763;.7084,1.2185,-1.5719;-1.1919,.7552,1.7254;-1.028,1.6667,1.4039;-.2998,.3572,1.7871;-1.9059,-.0631,-.8599;-1.7338,.1387,.0865;-1.4042,.6327,-1.3262;-.7064,3.2406,.5215;-.4089,2.8329,-.3211;.075,3.6803,.878; Optimization 8h2O-solo CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF19/opt-b3lyp.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 1 1 1 2 3 4 4 5 6 6 6 8 8 8 9 12 14 14 14 16 16 16 17 19 19 22 22 2 3 15 6 12 12 19 14 7 10 18 9 10 11 12 13 15 21 23 17 18 20 22 20 21 23 24 0.9785 0.9768 1.7559 1.8638 1.8863 0.9892 1.7469 0.9647 0.965 0.9862 1.8286 0.9836 1.767 0.9651 1.774 0.9647 0.9881 1.8937 1.7849 0.9804 0.9788 1.8329 1.8328 0.9829 0.9764 0.9822 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 2 2 2 7 7 10 9 9 10 3 3 3 4 4 9 5 5 5 15 15 21 17 17 18 4 4 20 14 17 17 23 1 1 1 3 6 6 6 6 6 6 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 19 19 19 21 22 22 22 3 15 15 12 7 10 18 10 18 18 10 11 11 4 9 13 9 13 13 15 21 23 21 23 23 18 20 20 20 21 21 19 23 24 24 103.1022 105.4759 99.0554 161.3875 123.0953 97.6087 100.4014 106.3178 121.5488 104.0067 97.9088 105.2129 110.2435 94.7386 92.4158 129.4522 109.3441 106.5901 120.7985 106.5704 128.9723 121.7738 94.6583 110.8677 90.5899 104.2604 93.9574 100.9021 104.414 99.0007 102.9225 160.7482 96.299 110.8253 105.1189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 12 8 6 1 16 6 16 14 1 12 8 6 1 16 6 16 14 2 4 9 10 15 17 18 20 23 2 4 9 10 15 17 18 20 23 6 19 12 8 14 22 16 19 22 6 19 12 8 14 22 16 19 22 4 1 2 3 4 1 4 1 6 4 1 2 3 4 1 4 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.6289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.3068 169.8244 168.7557 171.1334 172.6833 173.7063 172.6022 174.8135 176.3819 182.6632 180.4126 185.1482 175.3006 173.5933 182.9671 188.1134 188.0975 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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 2 2 7 7 18 18 2 2 7 7 10 10 10 10 10 11 11 11 3 3 9 9 13 13 5 15 23 5 5 15 15 21 21 17 17 18 18 18 18 20 20 4 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 6 6 6 6 6 6 3 3 14 14 14 14 14 14 12 12 12 8 8 8 8 8 8 16 16 16 16 16 16 12 12 12 12 12 12 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 19 19 19 19 22 22 22 22 21 21 7 10 18 7 10 18 12 12 5 21 23 5 21 23 4 9 13 9 11 9 11 9 11 17 20 17 20 17 20 3 4 13 3 4 13 20 21 20 21 20 21 19 19 19 17 24 17 24 17 24 4 21 4 21 23 24 23 24 14 14 138.7996 24.9988 -79.7454 -120.7783 125.4209 20.6768 41.4849 -66.8467 153.1078 -74.9409 15.1796 -101.6496 30.3017 120.4221 40.9012 -68.7424 156.9578 -34.097 -141.9614 -161.4223 90.7134 66.7189 -41.1454 -55.2637 40.4022 84.2114 179.8774 -155.1697 -59.5037 34.8262 -59.8206 173.8866 146.9995 52.3527 -73.9401 -73.7886 31.0531 18.3322 123.1739 153.562 -101.5963 157.1902 41.4708 -69.5219 174.7516 -72.8519 -56.4373 55.9592 37.5342 149.9306 125.3275 24.344 20.7269 -80.2566 65.5102 -42.2576 -35.2256 -142.9934 -67.9479 39.2049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00045 0.00063 0.00086 0.00088 0.00115 0.00149 0.00151 0.00252 0.00284 0.00305 0.00371 0.00400 0.00425 0.00538 0.00563 0.00592 0.00652 0.00708 0.00801 0.00845 0.00897 0.00914 0.01009 0.01081 0.01108 0.01155 0.01168 0.01250 0.01304 0.01332 0.01405 0.01435 0.01490 0.01541 0.01585 0.01618 0.01659 0.01740 0.01770 0.01931 0.01956 0.03992 0.04286 0.04511 0.04988 0.05077 0.05212 0.05589 0.06149 0.37828 0.38674 0.39821 0.42205 0.42460 0.43324 0.44721 0.45274 0.46134 0.46352 0.46757 0.52631 0.52712 0.52735 0.52811 0.52834 Angle between quadratic step and forces= 72.25 degrees. 1 2 3 0.00107557 0.00000128 0.00000000 0.00000131 0.00000067 0.00000067 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 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 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 1.84903 1.84595 3.31815 3.52203 3.56455 1.86939 3.30115 1.82301 1.82351 1.86358 3.45554 1.85869 3.33918 1.82381 3.35239 1.82310 1.86730 3.57863 3.37304 1.85260 1.84967 3.46373 3.46355 1.85737 1.84511 1.85602 1.82343 1.79947 1.84090 1.72884 2.81674 2.14842 1.70359 1.75234 1.85560 2.12143 1.81526 1.70883 1.83631 1.92411 1.65350 1.61296 2.25937 1.90841 1.86035 2.10833 1.86000 2.25099 2.12535 1.65210 1.93501 1.58109 1.81969 1.63987 1.76107 1.82237 1.72789 1.79634 2.80559 1.68073 1.93427 1.83467 2.89077 2.97241 2.96400 2.94534 2.98684 3.01389 3.03175 3.01248 3.05107 3.07844 3.18807 3.14879 3.23145 3.05957 3.02977 3.19338 3.28320 3.28292 2.42251 0.43631 -1.39182 -2.10798 2.18901 0.36088 0.72405 -1.16670 2.67224 -1.30797 0.26493 -1.77412 0.52886 2.10176 0.71386 -1.19978 2.73943 -0.59511 -2.47769 -2.81735 1.58325 1.16447 -0.71812 -0.96453 0.70515 1.46977 3.13945 -2.70822 -1.03854 0.60783 -1.04407 3.03489 2.56562 0.91373 -1.29050 -1.28785 0.54198 0.31996 2.14979 2.68016 -1.77319 2.74349 0.72380 -1.21339 3.04999 -1.27151 -0.98502 0.97667 0.65510 2.61678 2.18738 0.42488 0.36175 -1.40074 1.14337 -0.73753 -0.61480 -2.49571 -1.18591 0.68426 0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00008 -0.00003 -0.00055 -0.00129 0.00007 -0.00059 0.00001 0.00003 0.00013 0.00002 -0.00001 -0.00068 -0.00001 -0.00018 0.00000 0.00003 0.00089 -0.00031 0.00006 0.00004 -0.00145 -0.00005 0.00017 -0.00005 0.00007 0.00002 -0.00023 0.00106 0.00013 0.00138 0.00274 0.00064 -0.00105 -0.00018 -0.00139 -0.00081 0.00033 0.00019 0.00161 -0.00038 0.00085 -0.00204 0.00019 0.00026 0.00097 0.00005 0.00235 -0.00173 -0.00044 -0.00141 0.00117 0.00003 0.00024 0.00073 -0.00000 0.00059 -0.00014 -0.00093 -0.00027 -0.00097 0.00011 -0.00114 -0.00029 -0.00122 0.00061 0.00014 0.00035 -0.00007 0.00005 -0.00005 -0.00006 0.00044 -0.00025 -0.00058 0.00028 0.00057 -0.00013 -0.00057 0.00086 0.00018 -0.00112 -0.00022 0.00017 -0.00114 -0.00024 0.00171 0.00061 -0.00354 -0.00105 0.00011 -0.00352 -0.00104 0.00012 -0.00029 -0.00054 -0.00131 0.00049 -0.00029 -0.00299 -0.00378 -0.00042 -0.00120 0.00034 0.00077 0.00206 0.00250 0.00011 0.00055 -0.00141 -0.00113 -0.00296 0.00034 0.00062 -0.00121 0.00098 0.00096 0.00170 0.00167 0.00344 0.00342 0.00044 -0.00034 0.00098 0.00246 0.00126 -0.00054 -0.00174 -0.00066 -0.00187 -0.00031 -0.00094 -0.00045 -0.00108 0.00103 0.00118 0.00013 0.00027 -0.00024 -0.00011 0.00006 0.00008 -0.00003 -0.00055 -0.00129 0.00007 -0.00059 0.00001 0.00003 0.00013 0.00002 -0.00001 -0.00068 -0.00001 -0.00018 0.00000 0.00003 0.00089 -0.00031 0.00006 0.00004 -0.00145 -0.00005 0.00017 -0.00005 0.00007 0.00002 -0.00023 0.00106 0.00013 0.00138 0.00274 0.00064 -0.00105 -0.00018 -0.00139 -0.00081 0.00033 0.00019 0.00161 -0.00039 0.00085 -0.00204 0.00019 0.00026 0.00097 0.00004 0.00235 -0.00173 -0.00044 -0.00141 0.00117 0.00003 0.00024 0.00073 -0.00000 0.00059 -0.00014 -0.00093 -0.00027 -0.00097 0.00011 -0.00114 -0.00029 -0.00122 0.00061 0.00014 0.00035 -0.00007 0.00005 -0.00005 -0.00006 0.00044 -0.00025 -0.00058 0.00028 0.00057 -0.00013 -0.00057 0.00086 0.00019 -0.00112 -0.00022 0.00017 -0.00114 -0.00024 0.00171 0.00061 -0.00354 -0.00105 0.00011 -0.00352 -0.00104 0.00012 -0.00029 -0.00054 -0.00131 0.00049 -0.00029 -0.00299 -0.00378 -0.00042 -0.00120 0.00034 0.00077 0.00206 0.00250 0.00011 0.00055 -0.00141 -0.00113 -0.00296 0.00034 0.00062 -0.00121 0.00098 0.00096 0.00170 0.00167 0.00344 0.00342 0.00043 -0.00034 0.00099 0.00246 0.00125 -0.00054 -0.00174 -0.00066 -0.00186 -0.00031 -0.00094 -0.00045 -0.00108 0.00103 0.00117 0.00013 0.00027 -0.00024 -0.00011 1.84909 1.84603 3.31812 3.52148 3.56326 1.86946 3.30056 1.82302 1.82354 1.86371 3.45556 1.85869 3.33850 1.82380 3.35221 1.82310 1.86733 3.57952 3.37273 1.85267 1.84971 3.46228 3.46350 1.85754 1.84505 1.85609 1.82345 1.79924 1.84196 1.72898 2.81812 2.15116 1.70423 1.75129 1.85542 2.12004 1.81445 1.70916 1.83650 1.92572 1.65312 1.61381 2.25732 1.90860 1.86061 2.10930 1.86005 2.25335 2.12362 1.65166 1.93359 1.58227 1.81971 1.64010 1.76180 1.82237 1.72847 1.79620 2.80466 1.68046 1.93330 1.83478 2.88963 2.97212 2.96278 2.94595 2.98698 3.01424 3.03168 3.01252 3.05102 3.07839 3.18851 3.14854 3.23087 3.05985 3.03035 3.19325 3.28262 3.28378 2.42269 0.43519 -1.39204 -2.10781 2.18787 0.36064 0.72576 -1.16609 2.66870 -1.30902 0.26504 -1.77764 0.52783 2.10189 0.71357 -1.20032 2.73812 -0.59461 -2.47799 -2.82034 1.57947 1.16405 -0.71933 -0.96420 0.70593 1.47183 -3.14123 -2.70811 -1.03799 0.60642 -1.04520 3.03193 2.56597 0.91434 -1.29171 -1.28687 0.54294 0.32165 2.15146 2.68361 -1.76977 2.74392 0.72346 -1.21240 3.05245 -1.27025 -0.98556 0.97493 0.65443 2.61492 2.18707 0.42394 0.36131 -1.40182 1.14440 -0.73636 -0.61468 -2.49544 -1.18616 0.68415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.004000 0.001076 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.703142e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 493.7317835963 24 24 24 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=141 Grimme-D3(BJ) -0.0221405102 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978463 0.000000 0.976836 1.531319 0.000000 2.996371 3.162384 2.201120 0.000000 3.223004 3.780053 3.519832 4.082998 0.000000 2.820874 1.863777 3.043002 3.788862 5.193365 0.000000 3.494232 2.523658 3.834912 4.739148 5.922813 0.964957 0.000000 3.823622 3.343240 3.304174 3.203223 6.463277 2.738465 3.251641 0.000000 3.342399 3.073604 2.643339 2.299628 5.778324 2.965525 3.681965 0.983577 0.000000 3.045974 2.221014 2.974704 3.468666 5.649061 0.986162 1.561536 1.767020 2.137304 0.000000 4.605653 4.088087 4.058712 3.481477 6.988354 3.220770 3.707373 0.965117 1.548245 2.287788 0.000000 2.829255 3.054312 1.886277 0.989239 4.550241 3.784903 4.672129 2.747597 1.774006 3.309547 3.201355 0.000000 3.579183 3.937743 2.607960 1.566622 5.003299 4.736484 5.607462 3.384497 2.414627 4.209387 3.755065 0.964742 0.000000 2.734491 3.113664 3.007828 3.432832 0.964696 4.347311 5.111426 5.683563 5.046357 4.808836 6.159718 3.974957 4.556007 0.000000 1.755890 2.226526 2.139457 3.102095 1.565492 3.696049 4.448032 4.997497 4.392246 4.119542 5.582367 3.434366 4.090490 0.988133 0.000000 4.183736 3.579011 4.220194 3.670575 4.793125 2.802699 3.434917 4.245694 4.127534 3.181370 4.201325 4.319199 5.161902 3.839148 3.833766 0.000000 4.145181 3.625423 4.348883 4.052194 4.236984 3.174418 3.756053 4.982098 4.792210 3.755973 5.055707 4.743623 5.583626 3.327492 3.474417 0.980356 0.000000 3.580336 2.836904 3.677873 3.533369 4.818628 1.828590 2.474138 3.566402 3.558285 2.277977 3.661731 3.984628 4.902041 3.862443 3.611259 0.978804 1.546577 0.000000 3.709937 3.750876 3.279802 1.746893 3.580939 4.150593 5.091612 4.383527 3.674060 4.147616 4.464920 2.726462 3.218439 2.833862 2.997319 2.804123 2.981295 3.124592 0.000000 3.725656 3.514057 3.440659 2.207372 3.931091 3.521205 4.414512 4.093397 3.570727 3.604244 4.108765 3.089296 3.762596 3.047124 3.143359 1.832927 2.137463 2.235243 0.982878 0.000000 3.286595 3.472985 3.031257 2.130411 2.610527 4.214329 5.133752 4.846598 4.121893 4.380266 5.085410 3.001341 3.516270 1.893729 2.206027 3.061455 2.943589 3.314929 0.976388 1.532517 0.000000 4.449655 4.187504 4.885689 4.980355 3.402189 4.350839 4.850742 6.422199 6.110570 5.095584 6.656006 5.682593 6.457881 2.758231 3.236137 2.804002 1.832833 3.175059 3.776449 3.296468 3.271407 0.000000 3.724382 3.642026 4.150812 4.375482 2.435167 4.200687 4.810144 6.105210 5.680897 4.884900 6.435377 5.042423 5.774232 1.784934 2.327860 3.019590 2.172312 3.253487 3.304270 3.029902 2.615684 0.982165 0.000000 4.568676 4.238508 5.162849 5.597389 3.770832 4.361102 4.693324 6.713601 6.493155 5.220920 7.015086 6.196206 7.020439 3.212666 3.530381 3.298423 2.355386 3.465527 4.577953 4.054819 4.041626 0.964918 1.545988 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4137,-.9321,1.8306;-.5207,.031,1.6948;-.9922,-1.318,1.1445;-1.0512,-1.443,-1.0523;2.3928,-2.2688,.9794;-.9301,1.7221,1.0269;-1.0802,2.4897,1.592;-3.1999,.7615,-.1668;-2.7974,-.1138,-.3649;-1.8034,1.4969,.6278;-3.3491,1.1723,-1.0273;-1.858,-1.6121,-.5053;-2.2613,-2.4175,-.851;1.9597,-1.4969,.5956;1.1472,-1.3331,1.1336;.8145,1.7159,-1.1666;1.6868,1.5298,-.7597;.2051,1.7954,-.4048;.4793,-1.002,-1.7696;.5298,-.0268,-1.6581;1.0762,-1.3328,-1.0713;3.2185,.8878,.0156;2.843,.0254,.2982;3.4116,1.359,.8353; 1.1753159 0.7119469 0.6322470 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= 272 RedAO= T EigKep= 2.52D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.844628004962 -611.844628005 1 6.097383397527e+02 -2.434120679806e+03 7.188187597509e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7314 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700369286. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.24D-14 1.33D-09 XBig12= 3.48D+01 1.04D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.24D-14 1.33D-09 XBig12= 1.60D+00 1.80D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.45D-02 1.35D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 4.68D-05 5.65D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 8.64D-08 2.83D-05. 39 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 9.90D-11 1.12D-06. 3 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 6.26D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 402 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.238 0.076 89.507 0.938 0.727 83.692 82.616 -0.106 83.922 1.299 1.014 78.158 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3109.300S Thu May 4 16:02:36 2023 -19.12898 -19.12865 -19.12845 -19.12472 -19.12246 -19.11737 -19.11524 -19.11048 -1.02853 -1.02091 -1.01715 -1.01052 -1.00781 -1.00361 -0.99592 -0.98983 -0.54396 -0.54118 -0.53927 -0.53281 -0.53025 -0.52046 -0.51971 -0.51770 -0.43823 -0.42813 -0.41123 -0.40539 -0.40146 -0.39004 -0.38703 -0.36976 -0.32940 -0.32813 -0.32731 -0.32441 -0.32096 -0.31871 -0.31730 -0.31205 0.00637 0.03791 0.04944 0.06455 0.07682 0.07963 0.10182 0.10744 0.11208 0.12537 0.13312 0.14279 0.14674 0.15211 0.15494 0.16171 0.16993 0.17723 0.18539 0.19426 0.19935 0.20315 0.20769 0.22068 0.22209 0.23155 0.23601 0.24670 0.25515 0.25916 0.26093 0.26492 0.26979 0.27843 0.28174 0.28460 0.28760 0.29245 0.29474 0.31930 0.34686 0.35995 0.37881 0.44246 0.45991 0.46583 0.47236 0.49885 0.50714 0.51340 0.53603 0.54304 0.54600 0.55984 0.56573 0.57707 0.58517 0.60122 0.61036 0.63979 0.64639 0.65371 0.66704 0.67078 0.91792 0.93993 0.95394 0.96056 0.97391 0.98184 0.99086 1.01905 1.02629 1.03051 1.03287 1.04256 1.05191 1.05372 1.06345 1.06977 1.08146 1.09104 1.09804 1.10290 1.10765 1.10839 1.11941 1.14260 1.22881 1.25045 1.25412 1.26300 1.27548 1.29217 1.29280 1.31257 1.32348 1.33176 1.34372 1.36852 1.38249 1.39229 1.39779 1.41174 1.41490 1.44235 1.47598 1.49548 1.51522 1.52786 1.53023 1.54802 1.57933 1.58800 1.59819 1.60951 1.63171 1.65198 1.66247 1.70344 1.72411 1.74471 1.75983 1.77154 1.78966 1.79540 1.82898 1.84924 2.01858 2.03025 2.04077 2.05735 2.05966 2.21508 2.21755 2.24767 2.28920 2.30665 2.32239 2.34264 2.35546 2.38998 2.41281 2.45920 2.52363 2.54125 2.55461 2.58892 2.59975 2.66560 2.67772 2.70300 2.70808 2.72090 2.73416 2.76908 2.79645 2.80249 2.83745 2.85402 3.06708 3.08330 3.09014 3.09224 3.09806 3.10686 3.11415 3.11824 3.13457 3.14323 3.14831 3.15439 3.17676 3.18140 3.19128 3.21425 3.29721 3.30150 3.30478 3.31709 3.33295 3.34967 3.37298 3.39848 3.67584 3.68296 3.70138 3.70534 3.73127 3.74060 3.74258 3.77643 3.90038 3.90235 3.91667 3.93144 3.93428 3.93991 3.94442 3.95657 5.00216 5.00500 5.01042 5.01880 5.02816 5.03751 5.05680 5.06779 5.35555 5.38126 5.39709 5.42644 5.44573 5.45492 5.48219 5.49897 5.64476 5.65465 5.66915 5.67127 5.69042 5.69920 5.71763 5.75523 49.87612 49.88214 49.90182 49.90663 49.92760 49.93784 49.95046 49.97473 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.677078 0.343303 0.341355 0.413014 0.351326 -0.750857 0.348079 -0.729537 0.415933 0.414942 0.317934 -0.772533 0.354486 -0.769242 0.407187 -0.767527 0.393578 0.378675 -0.723861 0.361888 0.352431 -0.735271 0.414425 0.317351 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 6 8 12 14 16 19 22 O O O O O O O O 0.007580 0.012164 0.004330 -0.005033 -0.010729 0.004725 -0.009542 -0.003494 -0.00000 -7.52806495e-01 -5.07701576e-01 1.33056450e+00 9.02380570e+01 7.58242900e-02 8.95072728e+01 9.38302039e-01 7.26675413e-01 8.36916894e+01 -11.9322 -8.5551 -3.1553 -0.0011 -0.0005 0.0008 38.9057 46.2268 49.0808 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.8009 45.8945 48.7689 58.1012 65.5075 82.0751 90.9358 161.3322 166.0554 169.3807 188.8881 194.8885 204.0094 206.7613 214.6838 228.2373 243.4272 246.6796 249.9119 260.1417 261.9106 265.6384 290.0398 394.1308 397.0933 413.3242 430.4100 437.0224 515.2349 526.1890 542.5038 551.9921 627.2549 660.0052 673.4556 695.4922 743.2735 778.4237 786.7150 814.0958 840.1085 887.3977 1590.8452 1592.6688 1605.2727 1616.5669 1623.4051 1649.7709 1655.6717 1663.1065 3287.3483 3315.0046 3355.2785 3425.2804 3438.9823 3452.8005 3503.4581 3523.6310 3547.7624 3584.2204 3590.5661 3827.7833 3831.5537 3831.7903 3834.6877 3835.6814 5.6208 5.4637 5.3486 6.5932 6.3802 6.6882 7.0423 3.1799 3.5861 3.2739 4.5340 4.4066 5.3713 4.5178 4.2816 2.3995 1.9687 2.0845 1.3341 1.6720 3.4845 1.9661 1.1170 1.0509 1.0605 1.0731 1.0876 1.1055 1.0372 1.0484 1.0298 1.0434 1.0393 1.0472 1.0628 1.0700 1.0496 1.0461 1.0511 1.0315 1.0316 1.0288 1.0757 1.0764 1.0729 1.0726 1.0702 1.0719 1.0725 1.0711 1.0662 1.0662 1.0656 1.0624 1.0642 1.0630 1.0577 1.0729 1.0593 1.0768 1.0676 1.0669 1.0671 1.0674 1.0671 1.0672 0.0050 0.0068 0.0075 0.0131 0.0161 0.0265 0.0343 0.0488 0.0583 0.0553 0.0953 0.0986 0.1317 0.1138 0.1163 0.0736 0.0687 0.0747 0.0491 0.0667 0.1408 0.0817 0.0554 0.0962 0.0985 0.1080 0.1187 0.1244 0.1622 0.1710 0.1786 0.1873 0.2409 0.2688 0.2840 0.3049 0.3416 0.3735 0.3833 0.4028 0.4290 0.4773 1.6040 1.6087 1.6290 1.6515 1.6618 1.7189 1.7323 1.7455 6.7886 6.9034 7.0681 7.3443 7.4155 7.4669 7.6491 7.8482 7.8557 8.1500 8.1095 9.2100 9.2303 9.2336 9.2448 9.2511 10.4582 3.2603 8.5100 5.1802 0.1167 5.4575 1.7536 7.9630 18.9084 58.0699 4.2615 9.3913 24.1106 42.0422 35.8870 46.4142 11.6443 28.5096 276.4032 138.2142 86.2800 206.4799 202.7074 155.0714 108.8366 26.4278 104.5395 150.2289 8.3836 91.9236 47.6091 83.3715 179.6532 61.8736 515.5045 500.8116 583.7562 358.7979 275.1095 93.2065 39.8536 108.4405 297.0996 215.9623 63.6575 27.5929 51.8323 130.4863 202.2782 81.9219 723.2731 1840.3999 1151.0377 508.1575 1342.9142 1066.1086 577.9135 1010.2774 489.3625 983.7247 654.9935 134.1894 149.8323 131.6403 113.7828 115.8975 0.15 0.14 -0.09 0.13 0.14 -0.12 0.09 0.11 -0.02 -0.04 -0.00 0.00 0.01 -0.11 -0.13 -0.03 0.10 -0.13 0.00 0.13 -0.17 -0.10 -0.06 0.13 -0.06 -0.04 0.11 -0.05 0.05 -0.05 -0.23 -0.09 0.14 -0.01 0.01 0.06 -0.00 -0.02 0.12 0.04 -0.12 -0.18 0.07 -0.02 -0.16 0.08 -0.08 -0.03 0.04 -0.07 0.07 0.01 -0.02 -0.09 -0.07 -0.04 -0.10 -0.00 -0.04 -0.06 -0.04 -0.10 -0.15 -0.04 0.04 0.34 0.01 -0.04 0.14 -0.35 -0.02 0.44 -0.13 0.06 -0.07 -0.08 0.06 -0.06 -0.07 0.09 -0.14 0.09 0.05 -0.14 -0.07 0.01 0.18 -0.03 0.09 -0.07 0.02 0.10 -0.07 -0.15 -0.13 0.32 -0.05 -0.04 0.12 -0.07 0.04 0.05 -0.45 -0.06 0.40 0.06 0.06 -0.19 0.08 0.05 -0.19 -0.03 0.01 0.13 -0.07 0.04 0.07 0.06 -0.00 -0.01 0.05 -0.01 0.00 0.03 0.00 -0.03 0.17 -0.01 -0.02 0.15 -0.01 -0.02 0.10 0.00 0.05 0.06 -0.09 -0.09 0.02 -0.05 -0.00 0.21 -0.07 -0.14 0.06 0.14 0.02 -0.01 0.12 -0.03 0.05 0.06 0.08 -0.00 0.02 0.08 -0.10 -0.11 -0.06 -0.18 0.07 -0.05 -0.30 0.03 -0.03 -0.08 -0.13 -0.12 -0.05 -0.14 -0.03 -0.13 -0.02 -0.11 -0.05 -0.20 -0.16 0.04 -0.09 0.10 0.12 -0.12 0.09 -0.02 -0.07 -0.06 0.01 0.03 -0.03 0.10 0.12 0.19 0.08 0.02 0.18 0.07 0.10 0.18 -0.07 0.16 0.02 -0.03 0.15 0.09 -0.04 0.09 -0.03 0.15 -0.18 -0.11 0.10 -0.16 -0.09 0.38 -0.26 -0.13 -0.12 -0.09 0.13 -0.04 -0.09 0.01 -0.10 -0.12 0.13 -0.04 0.03 0.06 -0.14 -0.02 -0.14 0.20 -0.11 -0.19 0.22 -0.13 -0.14 0.06 -0.11 0.08 0.00 -0.14 0.09 0.16 -0.11 -0.12 -0.03 -0.17 0.07 -0.00 -0.13 0.07 0.05 -0.11 -0.06 -0.16 0.04 0.00 -0.14 -0.05 0.06 0.17 0.24 -0.19 0.13 0.14 -0.15 0.14 0.16 -0.21 -0.10 0.18 0.03 -0.04 0.19 -0.07 -0.10 0.21 0.05 -0.03 -0.01 0.08 -0.11 0.02 0.05 -0.12 0.00 0.10 -0.05 0.12 0.09 0.00 0.12 0.13 -0.01 0.16 0.03 0.19 -0.05 -0.06 -0.19 -0.13 -0.03 0.02 0.17 0.13 -0.07 0.21 0.05 0.21 -0.06 0.00 0.24 -0.05 0.02 0.06 0.08 0.09 0.23 -0.07 -0.01 0.24 -0.05 0.02 0.23 -0.08 0.10 -0.17 -0.13 -0.05 -0.12 -0.04 0.01 -0.14 0.04 -0.03 -0.15 -0.00 -0.03 -0.12 0.08 -0.01 0.12 0.02 -0.16 0.02 0.02 -0.11 0.08 0.03 -0.11 -0.23 -0.10 -0.01 -0.21 -0.12 -0.04 -0.24 -0.12 0.01 0.15 -0.06 0.12 0.14 -0.07 0.08 0.14 -0.06 0.12 0.13 0.22 0.10 0.10 -0.20 0.03 -0.05 -0.17 -0.11 0.07 -0.13 -0.14 -0.23 0.07 -0.06 -0.12 0.12 -0.06 -0.09 -0.08 -0.06 -0.19 0.10 -0.06 0.11 0.26 0.08 0.13 0.24 0.10 0.08 -0.20 0.05 0.11 -0.18 0.10 -0.04 0.12 -0.10 -0.07 0.07 -0.06 -0.09 0.01 -0.13 0.15 0.06 0.05 0.14 0.07 0.01 0.13 0.07 0.07 -0.19 -0.08 -0.04 -0.09 -0.12 -0.04 -0.13 -0.10 -0.04 0.10 0.05 -0.24 0.09 0.05 -0.25 0.03 0.01 -0.15 -0.10 -0.09 -0.00 0.14 -0.19 0.22 0.04 0.13 -0.00 -0.06 0.01 0.14 0.12 -0.01 0.02 0.02 -0.05 0.01 0.06 0.05 0.00 0.10 -0.01 0.03 -0.16 -0.15 -0.11 -0.12 -0.12 -0.24 0.19 -0.20 0.13 0.14 -0.15 0.04 -0.05 0.16 -0.05 -0.07 0.08 -0.03 -0.04 0.22 -0.04 -0.05 0.07 0.26 -0.05 0.07 0.24 0.01 0.05 0.20 -0.19 -0.03 -0.03 -0.04 -0.09 -0.01 -0.15 -0.03 -0.04 0.13 0.22 0.12 0.04 0.19 -0.07 0.07 0.04 0.28 -0.03 0.03 -0.04 -0.12 -0.00 -0.04 -0.00 -0.15 0.04 -0.03 -0.37 0.32 0.04 -0.05 0.00 0.06 -0.03 -0.05 -0.01 -0.11 0.03 0.04 0.01 0.03 -0.09 -0.00 -0.14 -0.28 0.26 -0.53 -0.07 0.03 -0.03 -0.02 0.12 0.03 0.01 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.04 0.02 0.02 -0.04 -0.02 -0.01 -0.01 0.07 -0.01 -0.02 0.01 -0.02 -0.02 -0.01 -0.04 -0.02 0.02 0.05 0.05 -0.05 0.02 0.05 -0.07 0.06 0.02 -0.04 -0.04 0.07 -0.06 0.24 0.38 0.61 0.04 -0.09 -0.03 0.09 -0.11 0.01 0.02 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.05 -0.02 0.03 -0.01 0.00 0.02 0.01 0.01 0.04 -0.01 0.02 0.07 0.07 0.18 -0.01 0.13 0.06 -0.01 -0.12 0.03 -0.00 -0.11 0.04 -0.00 -0.09 0.03 -0.12 0.16 -0.18 -0.06 0.15 -0.02 -0.09 0.02 -0.30 -0.09 -0.10 0.01 -0.11 -0.07 0.09 -0.03 -0.04 -0.04 -0.03 -0.04 0.16 0.01 -0.04 0.15 -0.00 -0.02 0.14 0.06 0.15 -0.03 0.05 -0.12 -0.13 0.01 0.06 -0.12 0.07 0.35 -0.50 0.09 -0.07 0.01 0.12 -0.05 -0.03 0.02 -0.01 -0.10 0.00 -0.06 0.03 0.01 0.07 -0.11 -0.09 0.24 -0.39 0.05 -0.07 -0.03 0.10 -0.10 0.03 -0.09 -0.16 0.06 -0.06 -0.04 0.05 -0.08 -0.12 0.08 -0.08 0.12 0.08 -0.04 0.12 0.16 -0.04 0.04 0.01 0.02 0.06 -0.02 0.07 0.04 -0.03 0.03 0.04 -0.01 -0.02 -0.07 0.22 -0.04 -0.08 0.20 0.00 -0.09 0.22 -0.12 -0.04 -0.06 0.31 0.08 0.22 -0.08 0.16 0.13 -0.23 0.12 0.15 -0.06 -0.03 -0.04 -0.03 -0.02 -0.01 -0.02 0.07 0.07 -0.01 -0.03 -0.04 -0.11 -0.05 -0.05 -0.27 0.13 -0.28 0.16 -0.08 0.06 0.18 -0.10 0.07 0.11 0.08 -0.12 0.08 0.01 -0.09 0.10 0.12 -0.15 -0.03 -0.03 -0.19 0.01 -0.04 -0.17 -0.02 -0.07 -0.23 0.03 0.01 0.00 0.05 0.00 -0.00 -0.09 0.05 0.01 -0.01 0.03 0.08 0.01 0.02 0.01 -0.02 -0.01 0.12 -0.15 -0.21 -0.01 0.06 0.01 0.07 0.05 -0.06 -0.17 0.28 0.24 -0.51 0.01 0.14 0.05 -0.11 0.10 0.06 -0.00 0.02 -0.11 -0.01 0.13 0.04 -0.12 -0.17 0.01 -0.14 -0.17 0.04 0.03 -0.04 0.01 0.04 -0.02 0.01 -0.09 0.12 0.20 -0.09 0.09 0.16 -0.12 -0.05 0.21 0.14 -0.07 -0.15 0.05 -0.08 -0.07 0.08 -0.07 -0.10 -0.02 0.04 -0.01 0.01 0.03 -0.01 0.18 -0.04 -0.02 -0.08 0.12 -0.02 -0.05 0.12 -0.09 -0.04 0.09 -0.04 0.00 -0.01 -0.01 -0.21 -0.35 0.03 0.01 -0.09 0.04 0.06 -0.23 0.24 -0.03 0.06 0.01 -0.07 0.05 0.01 -0.03 -0.01 0.07 0.05 0.08 0.00 0.03 -0.06 0.01 0.17 -0.19 0.13 0.03 -0.19 0.09 0.01 -0.08 0.03 -0.24 -0.00 -0.16 -0.19 0.14 -0.24 -0.16 -0.00 -0.09 -0.01 0.12 -0.05 -0.07 0.12 -0.03 -0.01 0.12 -0.06 0.31 0.05 0.08 0.26 0.07 0.01 0.05 0.08 0.12 -0.13 0.10 0.03 -0.08 0.10 -0.10 -0.08 0.04 0.02 0.02 -0.00 0.03 -0.08 -0.20 -0.03 0.05 -0.04 0.03 0.04 -0.32 0.41 -0.09 0.07 -0.01 -0.13 0.05 0.01 0.03 0.05 0.04 -0.06 0.05 -0.02 0.03 -0.10 0.01 0.20 -0.21 0.06 0.01 -0.15 -0.03 0.03 -0.08 -0.04 0.20 -0.17 0.07 0.21 -0.11 0.10 0.19 -0.06 0.04 0.03 0.10 0.01 0.12 0.09 0.13 0.02 -0.03 -0.05 -0.12 0.21 -0.12 0.06 0.14 -0.10 -0.16 0.25 -0.14 -0.12 0.02 -0.06 -0.11 0.02 -0.15 -0.10 -0.02 -0.06 -0.03 0.05 0.01 0.01 -0.07 0.19 -0.08 -0.07 -0.10 -0.23 -0.34 0.23 0.20 -0.10 0.05 0.23 -0.10 0.04 -0.07 -0.14 -0.12 0.08 -0.13 0.05 0.01 0.19 0.11 -0.29 0.36 0.06 0.04 -0.13 0.04 0.01 -0.06 -0.03 0.04 0.11 0.07 0.03 0.06 0.07 0.02 0.07 0.06 -0.07 -0.12 -0.08 -0.02 -0.13 -0.06 -0.05 -0.16 -0.12 0.01 0.12 -0.04 0.08 0.10 -0.03 0.06 0.11 -0.05 0.01 0.06 -0.01 0.10 0.10 0.20 0.01 0.25 -0.13 -0.01 -0.01 -0.08 -0.05 -0.04 0.09 0.13 -0.04 0.10 0.25 0.39 -0.45 -0.07 -0.11 -0.07 -0.05 -0.10 -0.10 0.15 -0.02 0.06 -0.08 -0.09 -0.05 -0.03 0.08 -0.08 0.22 -0.23 0.35 -0.01 -0.05 0.04 -0.01 0.01 0.02 0.02 0.07 0.04 0.03 0.03 -0.00 0.03 -0.05 0.07 -0.08 -0.07 -0.01 -0.05 -0.07 -0.04 -0.08 -0.06 -0.01 0.01 0.05 -0.02 0.03 0.04 -0.02 -0.06 0.07 -0.02 0.10 -0.05 -0.06 0.07 -0.05 -0.03 0.01 -0.06 0.03 -0.09 0.01 0.01 -0.39 -0.32 -0.16 0.02 0.04 0.03 0.07 0.13 -0.08 -0.03 -0.05 -0.02 0.04 -0.04 0.05 0.02 0.04 0.04 0.07 -0.09 -0.06 -0.05 -0.00 0.06 -0.32 0.25 -0.21 -0.09 -0.02 0.10 -0.14 -0.02 0.03 0.01 -0.04 -0.02 0.00 0.03 0.04 -0.02 -0.02 -0.04 0.04 0.04 -0.06 0.03 0.04 -0.06 -0.04 0.06 0.02 -0.02 0.08 -0.00 0.06 0.10 0.13 0.55 -0.01 -0.08 -0.03 -0.01 -0.02 -0.01 -0.02 -0.15 -0.06 -0.09 0.06 0.02 0.00 0.04 0.13 0.15 0.14 0.16 0.08 -0.03 0.20 -0.20 0.36 -0.11 -0.06 -0.07 0.06 -0.01 0.02 0.11 0.17 0.05 -0.14 -0.16 -0.11 0.03 -0.00 0.06 -0.31 0.35 -0.35 -0.00 0.00 -0.02 -0.01 -0.00 -0.03 -0.08 0.02 0.07 -0.04 -0.00 -0.03 0.01 0.07 0.14 0.02 -0.02 0.00 -0.02 -0.03 0.05 0.04 -0.04 -0.03 0.04 -0.02 -0.00 -0.03 -0.02 -0.07 -0.36 0.07 0.04 -0.05 0.02 0.03 -0.00 0.02 -0.03 -0.01 0.01 0.00 0.05 0.01 -0.01 0.14 0.07 -0.01 0.05 0.01 -0.01 0.03 -0.16 0.21 -0.03 -0.00 -0.01 -0.01 0.01 -0.02 0.03 0.03 0.03 -0.03 0.01 -0.01 0.03 0.00 -0.02 0.10 -0.05 0.02 0.05 0.00 -0.04 0.06 -0.03 -0.02 -0.03 0.01 -0.01 -0.05 0.09 0.07 -0.06 0.06 -0.05 -0.04 -0.03 0.01 -0.02 -0.04 0.02 -0.00 -0.05 -0.03 -0.05 0.00 0.04 -0.02 0.02 0.13 0.86 -0.26 -0.02 -0.05 0.03 -0.04 -0.07 0.04 0.02 -0.09 0.04 -0.01 -0.04 0.01 0.07 0.34 0.43 0.45 -0.02 -0.05 0.07 0.10 0.27 -0.33 0.00 -0.02 -0.00 0.03 -0.03 0.06 -0.02 -0.01 0.04 0.14 -0.03 -0.03 -0.04 -0.00 0.06 -0.20 0.16 -0.14 -0.03 -0.05 -0.09 -0.02 0.03 -0.09 0.02 -0.02 -0.05 0.02 0.09 -0.02 -0.02 -0.08 -0.07 0.08 0.05 0.04 0.14 0.04 0.11 0.10 -0.06 -0.04 0.01 0.01 0.01 -0.08 0.03 -0.04 0.17 -0.10 0.03 0.11 -0.05 -0.01 0.01 -0.06 -0.01 0.10 -0.12 0.04 0.20 0.04 -0.04 0.09 0.28 0.52 -0.06 0.01 -0.02 0.05 0.10 -0.12 -0.04 0.12 0.03 0.03 0.16 0.00 -0.08 0.08 0.00 -0.03 0.15 0.04 0.20 -0.09 -0.07 0.07 0.13 -0.43 -0.14 -0.09 0.04 -0.14 0.04 0.02 0.03 0.06 0.01 0.04 0.08 0.01 0.02 0.00 0.01 -0.16 -0.09 0.04 -0.04 -0.10 0.02 -0.09 -0.16 -0.06 0.04 0.09 -0.02 -0.04 0.12 -0.02 0.06 0.08 -0.02 -0.09 0.06 -0.04 -0.11 0.06 -0.04 -0.06 0.02 -0.03 0.07 0.01 0.00 -0.19 -0.31 -0.37 -0.02 -0.07 0.06 0.22 0.26 -0.33 -0.03 0.03 0.01 0.08 0.07 0.07 -0.06 0.07 0.06 0.10 0.02 -0.02 0.10 -0.05 0.04 -0.25 0.31 -0.40 0.12 0.05 0.01 0.09 0.01 -0.03 0.03 0.03 -0.01 0.00 -0.06 0.01 -0.01 -0.09 -0.03 -0.06 -0.03 -0.00 -0.06 -0.02 -0.10 -0.02 0.06 0.01 -0.04 -0.04 0.01 0.07 -0.08 0.02 -0.06 -0.02 -0.00 -0.00 -0.00 0.00 0.04 0.00 0.00 -0.00 0.02 -0.01 0.00 0.03 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.04 -0.01 -0.04 0.04 -0.06 -0.03 0.02 -0.03 -0.04 0.14 -0.03 -0.10 0.12 0.93 0.25 -0.02 0.00 0.01 -0.02 0.04 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.04 0.01 0.00 -0.00 0.01 -0.01 0.11 0.03 0.06 -0.03 0.12 -0.05 0.00 -0.10 -0.03 0.16 0.05 -0.08 0.01 -0.00 0.00 -0.21 -0.00 -0.05 -0.01 -0.01 -0.00 0.00 0.06 -0.32 0.08 -0.19 -0.04 -0.06 0.34 0.18 0.01 -0.01 0.02 -0.15 0.07 0.00 -0.01 -0.01 -0.01 0.00 -0.16 0.05 -0.01 0.00 0.00 0.00 -0.10 -0.06 0.04 0.03 0.04 0.00 0.01 0.00 -0.08 0.01 -0.02 0.02 0.07 0.03 0.00 -0.03 0.01 -0.05 0.14 0.44 0.05 0.44 -0.27 -0.00 -0.01 -0.00 0.02 0.01 0.12 -0.03 0.08 -0.03 0.01 -0.06 0.00 -0.15 -0.04 0.07 0.03 0.01 -0.00 -0.26 -0.01 -0.05 -0.01 -0.02 -0.00 -0.02 0.07 -0.40 0.10 -0.23 -0.04 -0.07 0.43 0.22 0.01 -0.02 0.02 -0.11 0.07 -0.03 0.01 0.01 0.01 -0.02 0.12 -0.07 0.00 -0.01 -0.00 0.00 0.08 0.03 -0.01 0.06 -0.02 -0.00 0.00 0.00 0.02 -0.00 0.07 0.01 -0.06 -0.04 -0.00 0.03 -0.01 0.04 -0.11 -0.37 -0.04 -0.37 0.23 0.00 0.01 0.00 0.13 0.02 -0.01 0.12 0.10 -0.15 -0.09 -0.25 -0.24 0.38 0.09 -0.26 -0.02 -0.01 -0.01 0.13 -0.02 0.05 -0.00 0.00 -0.00 0.12 0.05 0.01 -0.08 0.09 0.07 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.33 0.06 0.23 -0.03 -0.00 0.03 0.10 -0.28 0.30 0.01 -0.01 0.00 0.02 0.03 0.00 0.00 -0.04 -0.00 -0.00 0.01 0.00 -0.10 0.02 -0.06 -0.12 0.12 0.16 0.01 0.02 -0.01 -0.11 0.00 -0.20 -0.01 -0.20 0.12 0.01 -0.01 0.02 -0.11 -0.03 -0.06 0.04 -0.12 0.05 -0.01 -0.22 -0.09 -0.22 -0.03 0.19 -0.03 0.01 -0.02 0.48 0.01 0.11 0.01 -0.04 -0.01 0.21 0.11 -0.24 -0.22 0.29 0.24 -0.01 0.24 0.13 -0.00 0.01 -0.01 -0.15 -0.03 0.25 0.01 -0.00 -0.02 -0.03 0.20 -0.15 0.01 0.01 -0.01 -0.02 -0.05 0.04 -0.05 -0.05 -0.05 -0.00 0.02 0.01 -0.03 0.01 0.07 0.04 -0.01 -0.04 -0.00 -0.01 0.00 0.09 -0.02 0.09 -0.00 0.09 -0.06 -0.00 0.01 -0.02 0.01 -0.02 -0.27 -0.07 -0.17 0.15 0.08 0.29 0.27 0.24 0.03 -0.20 -0.02 0.01 0.01 0.24 0.06 0.01 0.02 -0.03 -0.01 -0.02 0.01 -0.27 -0.10 0.11 0.14 -0.04 0.25 0.14 -0.04 0.01 0.03 0.38 -0.09 -0.23 -0.02 0.00 0.02 0.02 -0.23 0.15 0.00 0.00 0.01 0.00 0.03 0.02 -0.03 -0.10 -0.01 -0.00 -0.02 -0.02 0.05 -0.00 -0.16 0.01 0.07 0.01 0.01 0.01 -0.00 -0.08 0.02 -0.07 -0.02 -0.06 0.04 -0.00 0.00 -0.00 -0.16 -0.02 -0.07 0.06 -0.15 0.03 0.03 -0.05 0.03 -0.01 0.07 0.19 0.02 0.00 0.01 -0.10 0.01 -0.03 -0.01 0.00 0.00 -0.02 -0.01 0.01 0.06 -0.04 -0.07 0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.02 -0.00 -0.02 -0.02 0.05 0.16 0.00 0.01 -0.01 0.01 -0.06 -0.27 0.03 -0.02 -0.04 -0.01 0.00 -0.01 0.01 -0.31 0.05 -0.51 0.09 0.56 0.22 -0.01 0.01 0.00 0.16 -0.07 -0.04 0.05 -0.05 0.03 0.00 -0.02 -0.01 0.32 0.07 0.47 -0.19 0.52 -0.15 0.04 0.09 0.11 -0.01 0.02 0.06 -0.02 -0.00 -0.03 0.17 -0.10 0.15 0.01 0.00 -0.01 0.01 -0.00 0.02 -0.12 0.04 0.17 -0.05 -0.05 -0.02 -0.01 -0.02 0.01 0.06 0.02 -0.17 0.00 0.00 -0.00 -0.07 -0.04 -0.10 0.01 0.00 0.00 -0.09 -0.10 0.18 -0.16 -0.03 -0.13 -0.00 -0.01 0.01 -0.01 0.01 -0.18 0.10 0.14 -0.01 0.00 0.00 -0.00 0.06 -0.02 -0.02 -0.02 -0.00 0.01 -0.01 0.00 0.00 -0.16 -0.01 0.03 0.31 -0.08 -0.22 -0.15 0.20 -0.13 0.03 0.02 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.08 -0.03 -0.04 0.01 -0.04 0.03 -0.03 0.03 0.02 -0.00 -0.01 0.02 0.04 0.01 -0.07 -0.01 -0.01 -0.01 0.16 0.16 0.19 0.01 0.00 -0.00 -0.19 -0.09 0.39 -0.31 0.16 -0.27 0.01 0.00 -0.01 0.19 -0.01 0.02 -0.31 -0.15 0.20 0.01 -0.01 -0.01 0.15 -0.05 0.06 -0.05 0.09 -0.05 0.00 0.01 -0.00 0.15 -0.01 -0.26 -0.24 -0.10 0.26 0.11 -0.20 0.07 0.06 0.01 -0.06 0.01 -0.01 0.02 -0.08 0.05 -0.09 -0.01 0.01 0.00 0.03 0.01 0.06 0.04 -0.08 -0.01 -0.00 -0.06 -0.03 0.01 0.01 -0.02 -0.07 -0.01 0.12 -0.01 0.01 0.01 -0.12 -0.20 -0.09 0.02 -0.00 -0.00 -0.20 -0.14 0.40 -0.28 0.31 -0.28 -0.01 0.00 0.00 -0.11 -0.00 0.12 0.21 -0.01 -0.19 0.01 0.00 -0.01 0.05 -0.02 -0.02 -0.06 0.01 0.01 0.01 0.01 -0.01 -0.31 0.01 0.26 0.31 -0.01 -0.26 0.14 -0.06 0.22 0.08 -0.01 -0.13 -0.00 -0.01 -0.01 0.07 -0.00 -0.00 -0.00 -0.01 0.00 0.07 0.03 0.00 -0.01 0.10 -0.05 0.03 0.01 0.00 -0.03 0.00 0.01 0.06 0.01 -0.10 -0.03 -0.00 0.01 0.11 0.03 0.19 0.00 -0.00 -0.00 -0.00 -0.13 -0.05 0.09 0.32 0.03 0.00 -0.01 -0.01 -0.27 -0.02 0.23 0.37 0.02 -0.31 -0.00 0.01 0.00 0.04 -0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.01 0.00 0.24 0.00 -0.10 -0.16 0.08 0.09 -0.05 0.11 -0.04 0.03 0.05 0.06 -0.02 -0.01 0.00 0.10 0.04 -0.04 0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.04 0.06 0.02 0.00 0.02 0.01 0.00 0.00 0.01 0.08 -0.01 -0.06 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.36 -0.20 0.23 0.43 0.14 0.03 -0.00 -0.02 -0.26 -0.02 0.26 -0.31 -0.06 0.24 -0.01 0.01 0.01 0.30 -0.13 -0.02 0.06 -0.04 0.02 -0.03 -0.01 0.03 0.52 -0.01 -0.42 0.35 0.01 -0.31 -0.01 0.01 0.00 -0.06 0.01 0.05 -0.01 0.01 0.01 -0.03 0.02 -0.02 0.01 0.01 -0.00 -0.11 -0.05 0.00 -0.02 -0.13 0.12 -0.03 -0.02 -0.01 -0.01 -0.00 0.01 -0.03 0.03 -0.04 -0.02 0.01 -0.00 0.03 0.07 0.04 -0.00 0.02 -0.00 -0.00 -0.14 -0.07 0.01 -0.23 0.03 -0.01 0.00 0.01 0.05 -0.00 0.01 0.25 -0.03 -0.22 -0.01 0.00 0.00 0.24 -0.10 0.00 0.02 -0.00 0.00 -0.02 -0.00 0.02 0.24 -0.00 -0.18 0.18 0.02 -0.16 -0.04 0.07 -0.03 -0.15 -0.05 0.11 -0.01 -0.01 0.00 0.07 0.04 -0.05 0.00 -0.00 -0.00 -0.05 -0.02 -0.01 -0.04 0.01 0.05 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.02 0.01 -0.05 0.02 -0.01 -0.01 -0.03 0.09 -0.11 0.01 -0.04 0.01 0.07 0.39 0.06 0.05 0.50 -0.02 0.01 -0.02 -0.00 -0.17 0.01 -0.09 0.01 0.19 0.09 0.01 -0.01 -0.00 -0.47 0.20 -0.00 -0.04 0.01 -0.01 -0.01 -0.01 0.00 0.19 0.00 -0.08 0.02 0.06 -0.06 0.09 -0.02 0.16 -0.01 0.01 0.02 0.00 -0.01 0.01 -0.13 -0.01 -0.03 -0.03 -0.01 0.01 0.73 0.33 0.05 0.10 0.16 -0.29 0.04 -0.00 -0.00 -0.03 -0.01 -0.00 0.10 -0.07 -0.01 -0.00 0.00 -0.00 0.06 0.07 0.07 -0.01 -0.01 0.00 0.01 0.12 0.02 0.01 0.08 0.00 -0.01 0.00 -0.00 0.19 0.01 -0.14 -0.08 -0.02 0.05 -0.01 -0.00 0.00 0.13 -0.06 0.02 -0.01 0.03 -0.02 -0.01 -0.01 -0.01 0.05 -0.00 -0.02 -0.10 0.00 0.07 0.23 -0.20 0.28 -0.02 -0.00 0.02 0.01 0.01 -0.01 -0.05 0.00 -0.01 -0.00 0.01 -0.01 0.08 0.04 0.05 -0.07 -0.30 0.34 -0.06 -0.09 -0.04 -0.01 0.01 -0.01 0.04 -0.00 -0.04 -0.00 -0.01 -0.01 0.23 0.27 0.25 0.01 -0.00 -0.00 0.05 0.31 0.05 -0.07 -0.22 -0.05 0.01 0.00 -0.03 -0.33 -0.01 0.26 -0.17 0.03 0.14 -0.00 -0.01 -0.00 0.05 -0.02 0.03 -0.02 0.05 -0.03 0.00 -0.00 -0.01 -0.02 -0.00 0.03 -0.12 0.01 0.09 0.02 -0.07 -0.01 0.09 0.04 -0.04 -0.01 -0.00 -0.00 0.08 0.01 -0.01 0.01 0.00 -0.00 -0.24 -0.11 -0.02 -0.03 0.02 0.03 0.00 0.01 0.01 0.01 0.00 -0.01 -0.09 0.03 0.05 -0.02 0.00 -0.00 0.08 0.03 0.13 -0.01 -0.03 0.01 0.11 0.50 -0.02 0.09 0.31 0.05 -0.02 -0.00 0.01 0.24 0.02 -0.24 0.11 0.05 -0.07 -0.02 -0.01 0.00 0.52 -0.22 0.06 -0.04 0.08 -0.05 0.00 0.01 -0.00 -0.14 -0.00 0.04 0.02 -0.08 0.03 -0.05 0.05 -0.05 0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.03 0.03 -0.06 -0.00 0.02 -0.01 0.28 0.13 0.06 -0.14 -0.46 0.56 -0.10 -0.10 -0.05 -0.00 -0.01 -0.00 0.01 -0.03 0.04 0.00 0.00 0.00 -0.03 -0.04 -0.03 -0.01 -0.00 0.01 0.00 -0.21 -0.12 0.12 0.26 0.08 -0.01 0.00 0.01 0.29 0.01 -0.20 0.04 -0.05 -0.06 0.00 0.01 0.00 -0.07 0.03 -0.02 0.02 -0.03 0.02 -0.00 -0.01 -0.01 0.13 -0.00 -0.03 -0.16 0.06 0.08 0.21 -0.24 0.21 -0.06 -0.05 -0.01 -0.01 -0.00 0.00 0.05 0.00 0.01 0.01 -0.00 0.00 -0.22 -0.10 -0.02 0.01 0.11 -0.10 0.02 0.01 0.01 0.00 0.01 -0.01 -0.08 0.03 0.04 -0.00 -0.01 -0.01 0.29 0.34 0.32 -0.01 0.01 0.00 -0.05 -0.32 -0.05 0.05 0.13 0.03 -0.01 0.02 0.00 0.34 0.01 -0.17 -0.03 -0.11 -0.04 0.01 0.00 0.00 -0.30 0.13 -0.02 0.03 -0.03 0.02 -0.00 0.01 0.01 -0.07 0.00 0.01 0.27 -0.03 -0.20 0.36 -0.36 0.41 0.01 0.02 0.04 -0.00 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.14 -0.06 -0.00 -0.01 -0.00 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.04 0.03 -0.03 0.01 0.01 0.01 -0.26 -0.29 -0.31 -0.00 -0.00 0.00 0.00 -0.02 -0.02 0.02 0.04 0.02 -0.00 0.01 -0.02 0.15 0.01 -0.06 -0.30 -0.06 0.21 -0.00 0.00 -0.00 0.07 -0.03 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 0.04 0.00 -0.03 0.02 0.03 0.12 0.07 -0.32 -0.02 0.29 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.10 -0.01 0.01 0.01 -0.03 0.07 0.04 0.00 -0.01 -0.01 -0.08 0.01 0.08 0.01 0.03 -0.04 0.14 -0.43 0.31 -0.00 0.00 -0.00 -0.02 0.01 0.04 0.03 -0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.02 -0.00 0.00 0.01 -0.04 0.07 0.14 0.48 -0.15 -0.35 0.23 0.00 -0.00 0.00 -0.02 -0.01 -0.03 -0.00 0.03 -0.02 0.12 0.44 0.28 0.06 0.00 -0.06 0.02 -0.01 -0.00 -0.21 -0.00 -0.06 0.01 -0.01 -0.04 0.02 -0.10 0.44 -0.11 0.20 0.13 -0.14 0.32 0.18 0.01 -0.03 -0.03 -0.31 0.02 0.28 -0.00 -0.01 0.01 -0.03 0.09 -0.06 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.03 0.00 -0.03 0.00 -0.00 -0.01 -0.00 -0.00 0.04 -0.00 0.03 0.02 -0.00 -0.00 0.01 -0.02 -0.03 -0.12 0.04 0.08 -0.05 0.00 -0.00 0.00 -0.02 -0.01 -0.03 -0.02 0.04 -0.01 -0.08 -0.30 -0.18 -0.03 -0.00 0.03 0.05 -0.03 -0.01 -0.51 -0.01 -0.14 0.01 -0.00 -0.00 -0.04 -0.02 0.03 -0.27 0.52 0.33 -0.01 0.03 0.02 -0.01 0.02 0.02 0.21 -0.01 -0.19 0.00 0.00 -0.00 0.02 -0.04 0.03 0.00 -0.00 0.01 0.05 -0.00 -0.11 -0.08 0.01 -0.07 0.00 0.00 0.01 -0.01 0.00 -0.04 -0.00 -0.04 -0.02 -0.00 0.00 -0.00 0.01 0.01 0.03 -0.01 -0.02 0.01 0.00 -0.01 0.01 -0.02 -0.01 -0.07 -0.01 0.06 -0.03 0.00 -0.00 0.00 0.32 0.02 -0.29 0.00 -0.00 -0.00 -0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.03 -0.13 0.43 -0.29 -0.00 0.00 -0.01 -0.03 0.01 0.06 0.05 -0.01 0.04 -0.00 -0.00 -0.00 0.03 -0.01 0.04 0.00 0.04 0.02 0.01 0.01 -0.05 0.06 0.14 0.52 -0.15 -0.35 0.23 -0.01 0.00 -0.01 0.07 0.02 0.08 0.02 -0.09 0.04 -0.08 -0.34 -0.20 0.01 0.00 -0.01 -0.02 0.01 0.00 0.17 0.00 0.05 0.01 -0.02 -0.05 0.05 -0.11 0.59 0.09 -0.18 -0.12 -0.18 0.40 0.22 -0.01 0.02 0.02 0.24 -0.02 -0.21 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.03 0.01 0.06 0.05 -0.01 0.04 0.00 0.00 0.01 -0.01 0.01 -0.05 -0.01 -0.05 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 -0.01 -0.05 -0.02 0.06 -0.02 -0.00 -0.01 -0.01 -0.02 -0.00 0.02 0.01 -0.01 -0.00 -0.10 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.06 0.10 0.09 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.03 0.02 -0.01 0.00 -0.06 -0.28 0.03 0.61 0.52 -0.10 0.42 -0.01 -0.01 -0.01 0.08 -0.01 0.09 0.03 0.11 0.03 0.00 -0.00 0.01 -0.02 -0.02 -0.09 0.01 0.07 -0.05 0.04 -0.03 0.04 -0.44 -0.11 -0.49 -0.18 0.60 -0.20 -0.00 -0.03 -0.01 -0.04 -0.00 0.03 -0.00 0.01 0.00 0.06 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.06 0.04 -0.10 -0.03 -0.02 0.04 0.02 -0.00 -0.00 0.00 0.02 0.00 -0.03 0.00 0.00 -0.00 0.02 -0.05 0.04 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.14 0.02 -0.16 -0.04 -0.19 -0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.13 -0.03 -0.14 -0.05 0.17 -0.05 -0.02 -0.08 -0.05 -0.03 0.00 0.04 -0.00 0.00 0.00 0.03 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.05 0.02 -0.04 -0.02 -0.01 0.03 0.02 -0.00 0.00 0.01 0.05 -0.00 -0.05 0.00 0.00 -0.00 0.01 -0.04 0.02 0.00 0.00 0.01 0.05 -0.05 -0.13 -0.10 0.02 -0.08 -0.03 -0.03 -0.04 0.45 -0.07 0.49 0.13 0.60 0.17 -0.00 -0.00 0.00 -0.01 -0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.03 -0.00 -0.04 -0.03 -0.05 0.75 0.16 -0.52 0.01 -0.01 0.01 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 0.00 0.08 -0.17 -0.04 -0.09 -0.02 -0.04 -0.00 0.01 -0.01 -0.05 -0.01 0.03 -0.04 -0.06 -0.02 0.01 -0.00 -0.01 -0.16 0.03 0.10 -0.00 0.00 -0.00 0.03 -0.01 0.01 -0.02 0.00 0.03 -0.00 -0.01 -0.01 0.00 0.19 0.01 0.06 -0.04 0.07 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.12 0.01 0.05 0.04 0.06 0.16 0.03 -0.11 -0.05 0.06 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.05 -0.01 0.02 0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.05 0.01 0.03 0.77 -0.16 -0.52 0.00 -0.00 -0.00 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 0.05 0.00 -0.03 0.01 -0.02 -0.00 -0.01 0.00 0.06 0.15 -0.05 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.09 0.01 -0.02 -0.01 -0.03 0.13 0.03 -0.09 0.00 -0.00 0.00 -0.05 -0.01 -0.02 -0.00 -0.07 -0.05 0.01 -0.02 -0.01 -0.13 0.28 0.06 0.81 0.21 0.37 0.01 -0.02 0.04 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.01 0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 0.07 -0.01 -0.09 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.09 -0.02 0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.02 -0.00 -0.11 0.25 0.05 -0.05 -0.01 -0.02 0.01 -0.02 0.02 0.01 0.00 -0.00 0.01 0.02 0.01 -0.00 0.00 0.00 0.06 -0.01 -0.04 -0.02 0.01 -0.02 0.41 -0.08 0.17 -0.17 0.02 0.18 -0.00 -0.04 -0.00 0.02 0.71 0.05 -0.01 -0.02 -0.01 0.01 0.02 -0.01 -0.14 -0.32 0.10 0.01 0.03 0.03 0.00 -0.00 0.00 -0.00 0.06 -0.00 -0.06 -0.05 -0.06 0.13 0.03 -0.08 0.00 0.01 -0.00 0.02 0.00 0.01 0.00 0.03 0.02 0.02 -0.05 -0.01 -0.34 0.76 0.15 -0.27 -0.08 -0.13 0.02 -0.05 0.05 -0.01 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.16 0.03 -0.07 -0.01 0.00 0.02 -0.00 0.01 -0.00 -0.00 -0.07 -0.01 0.03 -0.01 0.03 -0.01 -0.02 0.01 0.12 0.28 -0.08 -0.01 -0.02 -0.03 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 0.01 -0.13 -0.03 0.08 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.08 -0.19 -0.04 0.09 0.03 0.04 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.12 0.03 0.08 0.01 -0.00 -0.00 -0.10 0.02 -0.04 -0.07 0.01 0.09 -0.01 -0.03 -0.01 0.01 0.51 0.04 0.07 -0.06 0.07 -0.02 -0.04 0.02 0.29 0.68 -0.21 -0.02 -0.05 -0.06 0.00 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.00 -0.01 0.04 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.04 0.01 0.02 -0.03 0.01 -0.03 0.72 -0.14 0.30 -0.19 0.03 0.19 0.00 0.02 0.00 -0.01 -0.40 -0.03 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.13 0.30 -0.09 -0.00 -0.02 -0.01 -0.01 0.03 -0.01 0.04 -0.54 0.06 0.07 0.06 0.08 0.02 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.06 0.01 0.04 0.05 -0.01 -0.03 -0.26 0.05 -0.13 -0.47 0.06 0.57 0.00 0.01 0.00 -0.00 -0.12 -0.01 -0.02 0.01 -0.02 0.00 0.01 -0.00 -0.04 -0.09 0.03 0.00 0.00 -0.00 0.02 -0.04 0.02 -0.06 0.74 -0.07 -0.19 -0.16 -0.22 -0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 0.02 -0.05 -0.01 0.14 0.04 0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.09 -0.02 -0.06 0.03 -0.00 -0.02 -0.12 0.03 -0.07 -0.33 0.04 0.39 0.00 0.00 0.00 -0.00 -0.06 -0.00 -0.05 0.03 -0.05 0.00 0.00 -0.00 -0.02 -0.04 0.01 0.00 0.00 -0.00 -0.03 -0.05 -0.04 -0.05 0.33 -0.06 0.54 0.38 0.63 0.05 0.01 -0.04 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.03 0.07 0.01 0.04 0.01 0.02 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.02 0.02 0.00 0.00 -0.00 -0.03 0.01 0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.06 0.01 0.07 -0.01 0.01 -0.01 -0.00 -0.03 -0.01 0.10 -0.06 0.12 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.02 0.01 -0.10 -0.07 -0.11 -0.07 -0.02 0.05 0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.07 -0.02 -0.05 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.00 0.03 -0.04 0.03 -0.04 -0.02 -0.06 -0.03 0.59 -0.36 0.68 0.00 0.00 -0.00 -0.04 -0.08 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.02 0.15 0.11 -0.01 0.03 -0.05 0.03 -0.06 -0.04 -0.00 -0.01 -0.01 0.16 -0.43 0.86 0.00 0.01 0.00 -0.05 -0.09 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.08 0.15 -0.07 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.04 -0.05 0.03 0.06 -0.04 0.20 0.49 0.82 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.05 -0.04 -0.13 0.78 0.58 0.00 -0.01 0.01 -0.00 0.01 0.01 0.07 -0.00 0.02 -0.03 0.08 -0.16 -0.00 -0.00 -0.00 0.02 0.03 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.02 0.04 -0.01 -0.04 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.02 -0.05 0.10 -0.03 -0.05 -0.02 0.43 0.82 0.34 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.45 0.78 -0.38 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.03 -0.05 0.02 -0.04 -0.01 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.02 0.00 0.01 0.01 -0.01 -0.03 0.01 -0.04 -0.09 -0.15 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 15.99491 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 144.08452 1535.53706 2534.93807 2854.48768 0.99983 -0.00593 0.01749 0.00538 0.9995 0.03131 -0.01767 -0.03121 0.99936 asymmetric 1 0.05641 0.03417 0.03034 1.17532 0.71195 0.63225 513672.5 55.83 66.03 70.17 83.59 94.25 118.09 130.84 232.12 238.92 243.70 271.77 280.40 293.52 297.48 308.88 328.38 350.24 354.92 359.57 374.29 376.83 382.19 417.30 567.07 571.33 594.68 619.26 628.78 741.31 757.07 780.54 794.19 902.48 949.60 968.95 1000.66 1069.40 1119.98 1131.91 1171.30 1208.73 1276.77 2288.87 2291.50 2309.63 2325.88 2335.72 2373.65 2382.14 2392.84 4729.76 4769.55 4827.50 4928.21 4947.93 4967.81 5040.69 5069.72 5104.44 5156.89 5166.02 5507.33 5512.75 5513.09 5517.26 5518.69 0.195648 0.215914 0.216858 0.148327 -611.648980 -611.628714 -611.627770 -611.696301 135.488 68.343 144.237 0.000 0.000 0.000 0.889 2.981 40.807 0.889 2.981 30.786 133.711 62.382 72.644 1 0.594 1.981 5.319 2 0.595 1.979 4.987 3 0.595 1.978 4.867 4 0.596 1.974 4.521 5 0.597 1.971 4.284 6 0.600 1.961 3.841 7 0.602 1.956 3.640 8 0.622 1.890 2.534 9 0.624 1.884 2.480 10 0.625 1.880 2.442 11 0.633 1.855 2.239 12 0.636 1.847 2.181 13 0.640 1.834 2.097 14 0.641 1.830 2.072 15 0.645 1.819 2.003 16 0.651 1.798 1.893 17 0.659 1.774 1.778 18 0.661 1.768 1.754 19 0.663 1.763 1.731 20 0.668 1.746 1.661 21 0.669 1.743 1.649 22 0.671 1.736 1.624 23 0.686 1.692 1.474 24 0.761 1.483 0.984 25 0.764 1.476 0.973 26 0.777 1.441 0.915 27 0.792 1.404 0.857 28 0.797 1.389 0.836 29 0.870 1.216 0.621 30 0.881 1.192 0.596 31 0.898 1.156 0.560 32 0.907 1.135 0.540 0.595092e-68 -68.225416 -157.094826 0.583594e+22 21.766111 50.118322 0.733636e-82 -82.134520 -189.121720 1 0.533293e+01 0.726966 1.673901 2 0.450603e+01 0.653794 1.505416 3 0.423932e+01 0.627296 1.444403 4 0.355496e+01 0.550835 1.268344 5 0.315024e+01 0.498343 1.147478 6 0.250839e+01 0.399395 0.919641 7 0.226062e+01 0.354227 0.815639 8 0.125258e+01 0.097807 0.225209 9 0.121515e+01 0.084630 0.194868 10 0.119002e+01 0.075554 0.173970 11 0.106000e+01 0.025305 0.058266 12 0.102510e+01 0.010766 0.024790 13 0.975871e+00 -0.010608 -0.024425 14 0.961843e+00 -0.016896 -0.038904 15 0.923403e+00 -0.034609 -0.079690 16 0.863617e+00 -0.063679 -0.146626 17 0.804235e+00 -0.094617 -0.217864 18 0.792432e+00 -0.101038 -0.232648 19 0.780994e+00 -0.107352 -0.247188 20 0.746585e+00 -0.126921 -0.292246 21 0.740896e+00 -0.130243 -0.299895 22 0.729142e+00 -0.137188 -0.315887 23 0.659319e+00 -0.180904 -0.416547 24 0.454160e+00 -0.342791 -0.789306 25 0.449805e+00 -0.346976 -0.798942 26 0.426979e+00 -0.369593 -0.851020 27 0.404690e+00 -0.392877 -0.904633 28 0.396501e+00 -0.401756 -0.925077 29 0.314648e+00 -0.502175 -1.156301 30 0.305015e+00 -0.515678 -1.187393 31 0.291351e+00 -0.535583 -1.233225 32 0.283758e+00 -0.547052 -1.259635 0.719461e+08 7.857007 18.091428 1 0.585632e+01 0.767625 1.767521 2 0.503368e+01 0.701886 1.616152 3 0.476871e+01 0.678401 1.562075 4 0.408995e+01 0.611718 1.408533 5 0.368967e+01 0.566988 1.305537 6 0.305774e+01 0.485400 1.117675 7 0.281525e+01 0.449518 1.035052 8 0.184869e+01 0.266864 0.614478 9 0.181400e+01 0.258637 0.595533 10 0.179079e+01 0.253046 0.582659 11 0.167200e+01 0.223237 0.514023 12 0.164054e+01 0.214987 0.495025 13 0.159651e+01 0.203170 0.467817 14 0.158404e+01 0.199766 0.459979 15 0.155008e+01 0.190355 0.438308 16 0.149791e+01 0.175487 0.404074 17 0.144699e+01 0.160466 0.369487 18 0.143699e+01 0.157453 0.362550 19 0.142734e+01 0.154526 0.355810 20 0.139855e+01 0.145677 0.335435 21 0.139383e+01 0.144209 0.332053 22 0.138411e+01 0.141170 0.325056 23 0.132747e+01 0.123024 0.283273 24 0.117547e+01 0.070212 0.161669 25 0.117255e+01 0.069132 0.159181 26 0.115750e+01 0.063522 0.146266 27 0.114325e+01 0.058142 0.133878 28 0.113813e+01 0.056193 0.129389 29 0.109077e+01 0.037731 0.086879 30 0.108569e+01 0.035706 0.082217 31 0.107869e+01 0.032898 0.075750 32 0.107491e+01 0.031371 0.072234 0.100000e+01 0.000000 0.000000 0.679798e+08 7.832380 18.034721 0.119323e+07 6.076724 13.992173 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9134 -1.2904 3.3820 4.0944 -54.2736 -41.7559 -63.2488 -4.5964 18.8973 8.6976 -1.1808 11.3369 -10.1561 -4.5964 18.8973 8.6976 -0.5635 -22.0447 11.6040 -13.6841 -16.7724 6.6244 -8.2530 15.2266 25.1222 -2.8678 -1442.2777 -520.0878 -525.6841 -8.5344 182.8593 -29.5074 66.6947 46.6169 30.7652 -207.3332 -240.1571 -171.6170 11.4155 55.4308 -19.5390 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.844628 6.713E-9 1.646E-5 0.1956475 0.215914 -611.628714 -611.6277699 -611.6963015 -12.6103958,4.8032563,7.8071394,11.6292574,7.3146922,-2.2436191 C01 [X(H16O8)] 1.4306512 -0.4790036 -0.5645115 -1.0231187 0.1170471 -0.1032955 0.1094758 -1.050505 -0.0091453 -0.1201908 0.0120877 -1.0212476 0.3948027 -0.0181572 -0.0062146 -0.0125478 0.3787164 -0.0005112 -0.0385693 -0.054707 0.8525207 0.6038079 0.177628 0.0426648 0.1757909 0.5967447 0.0562801 0.081794 0.1083604 0.3774372 0.6183955 -0.3497909 -0.1408713 -0.3542073 0.8702682 0.1030751 -0.161127 0.1190323 0.3957964 0.349062 -0.0066338 0.0942885 0.0257673 0.3986233 -0.0024984 0.0413652 0.0262654 0.3355952 -0.9815953 -0.0337536 0.1003379 -0.0794704 -1.0991915 -0.120712 0.1018413 -0.0841174 -0.9566589 0.3742007 0.0077839 -0.0491672 0.0504046 0.3643946 0.0629961 -0.058024 0.0104421 0.3479376 -0.6598008 -0.0098021 -0.1142981 -0.0056193 -1.139025 -0.0028622 -0.0863963 0.0056324 -1.072503 0.3848259 -0.0790677 0.1391981 -0.0789107 0.4750008 -0.1753408 0.1634274 -0.1800862 0.9159372 0.4411316 0.2317788 0.0063941 0.2040456 0.9692202 0.1720694 0.0075662 0.1888875 0.4136303 0.2822347 -0.040796 0.0337457 -0.0241832 0.4256872 0.0140115 -0.0205538 -0.0026989 0.3924027 -0.9593037 0.1358678 0.0828568 0.0997595 -1.1655727 0.0421386 0.0588183 0.0553114 -0.9691199 0.3336784 -0.0308447 -0.0882168 0.0158908 0.391029 -0.0095241 -0.0434476 -0.0343886 0.3598971 -0.9762374 0.1069762 -0.094917 0.0820676 -1.1681578 -0.0030662 -0.0689695 -0.0225335 -0.9210978 0.6502904 -0.3212945 0.1782233 -0.3226728 0.8040011 -0.148243 0.1991395 -0.1660952 0.4073585 -0.9370384 0.1005953 -0.1038189 0.0913925 -1.1382784 -0.0022618 -0.086794 -0.0040488 -1.1689012 0.3549884 0.0405046 -0.0199578 0.0726372 0.8362273 -0.185383 -0.033324 -0.1848159 0.5277322 0.7558496 -0.2298691 0.0269147 -0.2658264 0.502966 -0.001247 0.0386074 -0.000058 0.4089486 -1.0072546 0.1326893 0.0439694 0.1365301 -1.0654917 -0.0233951 0.0626858 -0.0471138 -1.121007 0.4243012 0.0131072 0.1043623 0.0118153 0.411681 0.1050606 0.1331554 0.1654785 0.9049404 0.5723888 0.1408004 -0.0957425 0.1370523 0.5482426 -0.1055418 -0.1338819 -0.1554873 0.4444617 -0.6431195 0.05484 0.0502318 0.0522629 -1.1255841 0.0069792 0.0248879 -0.0010888 -1.0688407 0.3667974 -0.0841528 -0.0760485 -0.0917452 0.5621919 0.2499277 -0.0978537 0.2475406 0.8184842 0.2807131 -0.0554563 -0.0106392 -0.0297092 0.4168121 -0.0228063 0.0358435 -0.001799 0.396296 83.7854903|-0.5646194|90.3527775|1.2214569|0.1800432|89.2987515 0.000010791 0.000011594 -0.000039324 -0.000006787 -0.000021651 0.000042075 -0.000010196 -0.000011770 0.000023430 -0.000010216 0.000017395 0.000011049 0.000012371 0.000012794 -0.000000905 0.000003666 0.000040746 -0.000026992 -0.000004081 -0.000015974 0.000020391 -0.000023375 0.000013943 0.000009169 -0.000014866 -0.000005549 -0.000003750 -0.000009719 -0.000042589 -0.000005512 -0.000010887 -0.000010509 0.000003690 -0.000005623 -0.000003599 -0.000004282 0.000007619 -0.000007163 -0.000005979 -0.000000851 -0.000004939 -0.000008618 0.000008806 -0.000009357 0.000007547 -0.000011753 -0.000017539 -0.000002492 0.000003998 0.000019169 -0.000018033 0.000007134 0.000000637 0.000006351 0.000003184 -0.000018481 -0.000042988 0.000006431 0.000030790 0.000034167 0.000004926 0.000010668 0.000009139 0.000003127 0.000004831 -0.000004578 0.000020663 0.000002654 -0.000014261 0.000015638 0.000003900 0.000010707 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7973,-.0694,-1.0832;1.7683,-.0788,-.1052;1.2465,-.8378,-1.3286;-.8711,-1.4266,-1.2089;.1794,2.2604,-2.6137;1.3568,-.4099,1.6822;2.0001,-.3218,2.396;.6865,-3.0015,1.105;.3271,-2.7743,.2181;1.1684,-1.374,1.5964;-.0758,-3.2938,1.6198;-.1575,-2.0974,-1.3484;-.4556,-2.6719,-2.0638;-.0241,1.8536,-1.763;.7084,1.2185,-1.5719;-1.1919,.7552,1.7254;-1.028,1.6667,1.4039;-.2998,.3572,1.7871;-1.9059,-.0631,-.8599;-1.7338,.1387,.0865;-1.4042,.6327,-1.3262;-.7064,3.2406,.5215;-.4089,2.8329,-.3211;.075,3.6803,.878; Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7973,-.0694,-1.0832;1.7683,-.0788,-.1052;1.2465,-.8378,-1.3286;-.8711,-1.4266,-1.2089;.1794,2.2604,-2.6137;1.3568,-.4099,1.6822;2.0001,-.3218,2.396;.6865,-3.0015,1.105;.3271,-2.7743,.2181;1.1684,-1.374,1.5964;-.0758,-3.2938,1.6198;-.1575,-2.0974,-1.3484;-.4556,-2.6719,-2.0638;-.0241,1.8536,-1.763;.7084,1.2185,-1.5719;-1.1919,.7552,1.7254;-1.028,1.6667,1.4039;-.2998,.3572,1.7871;-1.9059,-.0631,-.8599;-1.7338,.1387,.0865;-1.4042,.6327,-1.3262;-.7064,3.2406,.5215;-.4089,2.8329,-.3211;.075,3.6803,.878; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-solo CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 280 A 272 A 272 416 280 40 40 493.7317835963 24 24 24 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=141 Grimme-D3(BJ) -0.0221405102 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978463 0.000000 0.976836 1.531319 0.000000 2.996371 3.162384 2.201120 0.000000 3.223004 3.780053 3.519832 4.082998 0.000000 2.820874 1.863777 3.043002 3.788862 5.193365 0.000000 3.494232 2.523658 3.834912 4.739148 5.922813 0.964957 0.000000 3.823622 3.343240 3.304174 3.203223 6.463277 2.738465 3.251641 0.000000 3.342399 3.073604 2.643339 2.299628 5.778324 2.965525 3.681965 0.983577 0.000000 3.045974 2.221014 2.974704 3.468666 5.649061 0.986162 1.561536 1.767020 2.137304 0.000000 4.605653 4.088087 4.058712 3.481477 6.988354 3.220770 3.707373 0.965117 1.548245 2.287788 0.000000 2.829255 3.054312 1.886277 0.989239 4.550241 3.784903 4.672129 2.747597 1.774006 3.309547 3.201355 0.000000 3.579183 3.937743 2.607960 1.566622 5.003299 4.736484 5.607462 3.384497 2.414627 4.209387 3.755065 0.964742 0.000000 2.734491 3.113664 3.007828 3.432832 0.964696 4.347311 5.111426 5.683563 5.046357 4.808836 6.159718 3.974957 4.556007 0.000000 1.755890 2.226526 2.139457 3.102095 1.565492 3.696049 4.448032 4.997497 4.392246 4.119542 5.582367 3.434366 4.090490 0.988133 0.000000 4.183736 3.579011 4.220194 3.670575 4.793125 2.802699 3.434917 4.245694 4.127534 3.181370 4.201325 4.319199 5.161902 3.839148 3.833766 0.000000 4.145181 3.625423 4.348883 4.052194 4.236984 3.174418 3.756053 4.982098 4.792210 3.755973 5.055707 4.743623 5.583626 3.327492 3.474417 0.980356 0.000000 3.580336 2.836904 3.677873 3.533369 4.818628 1.828590 2.474138 3.566402 3.558285 2.277977 3.661731 3.984628 4.902041 3.862443 3.611259 0.978804 1.546577 0.000000 3.709937 3.750876 3.279802 1.746893 3.580939 4.150593 5.091612 4.383527 3.674060 4.147616 4.464920 2.726462 3.218439 2.833862 2.997319 2.804123 2.981295 3.124592 0.000000 3.725656 3.514057 3.440659 2.207372 3.931091 3.521205 4.414512 4.093397 3.570727 3.604244 4.108765 3.089296 3.762596 3.047124 3.143359 1.832927 2.137463 2.235243 0.982878 0.000000 3.286595 3.472985 3.031257 2.130411 2.610527 4.214329 5.133752 4.846598 4.121893 4.380266 5.085410 3.001341 3.516270 1.893729 2.206027 3.061455 2.943589 3.314929 0.976388 1.532517 0.000000 4.449655 4.187504 4.885689 4.980355 3.402189 4.350839 4.850742 6.422199 6.110570 5.095584 6.656006 5.682593 6.457881 2.758231 3.236137 2.804002 1.832833 3.175059 3.776449 3.296468 3.271407 0.000000 3.724382 3.642026 4.150812 4.375482 2.435167 4.200687 4.810144 6.105210 5.680897 4.884900 6.435377 5.042423 5.774232 1.784934 2.327860 3.019590 2.172312 3.253487 3.304270 3.029902 2.615684 0.982165 0.000000 4.568676 4.238508 5.162849 5.597389 3.770832 4.361102 4.693324 6.713601 6.493155 5.220920 7.015086 6.196206 7.020439 3.212666 3.530381 3.298423 2.355386 3.465527 4.577953 4.054819 4.041626 0.964918 1.545988 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4137,-.9321,1.8306;-.5207,.031,1.6948;-.9922,-1.318,1.1445;-1.0512,-1.443,-1.0523;2.3928,-2.2688,.9794;-.9301,1.7221,1.0269;-1.0802,2.4897,1.592;-3.1999,.7615,-.1668;-2.7974,-.1138,-.3649;-1.8034,1.4969,.6278;-3.3491,1.1723,-1.0273;-1.858,-1.6121,-.5053;-2.2613,-2.4175,-.851;1.9597,-1.4969,.5956;1.1472,-1.3331,1.1336;.8145,1.7159,-1.1666;1.6868,1.5298,-.7597;.2051,1.7954,-.4048;.4793,-1.002,-1.7696;.5298,-.0268,-1.6581;1.0762,-1.3328,-1.0713;3.2185,.8878,.0156;2.843,.0254,.2982;3.4116,1.359,.8353; 1.1753159 0.7119469 0.6322470 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= 272 RedAO= T EigKep= 2.52D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.844628004973 -611.844628004966 0.000000000007 -611.844628005 2 6.097383187507e+02 -2.434120642720e+03 7.188187436666e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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. PT98.100S Thu May 4 16:02:49 2023 -19.12898 -19.12865 -19.12845 -19.12471 -19.12246 -19.11737 -19.11524 -19.11048 -1.02853 -1.02091 -1.01715 -1.01052 -1.00781 -1.00361 -0.99592 -0.98983 -0.54396 -0.54118 -0.53927 -0.53281 -0.53025 -0.52046 -0.51971 -0.51770 -0.43823 -0.42813 -0.41123 -0.40539 -0.40146 -0.39004 -0.38703 -0.36976 -0.32940 -0.32813 -0.32731 -0.32441 -0.32096 -0.31871 -0.31730 -0.31205 0.00637 0.03791 0.04944 0.06455 0.07682 0.07963 0.10182 0.10744 0.11208 0.12537 0.13312 0.14279 0.14674 0.15211 0.15494 0.16171 0.16993 0.17723 0.18539 0.19426 0.19935 0.20315 0.20769 0.22068 0.22209 0.23155 0.23601 0.24670 0.25515 0.25916 0.26093 0.26492 0.26979 0.27843 0.28174 0.28460 0.28760 0.29245 0.29474 0.31930 0.34686 0.35995 0.37881 0.44246 0.45991 0.46583 0.47236 0.49885 0.50714 0.51340 0.53603 0.54304 0.54600 0.55984 0.56573 0.57707 0.58517 0.60122 0.61036 0.63979 0.64639 0.65371 0.66704 0.67078 0.91792 0.93993 0.95394 0.96056 0.97391 0.98184 0.99086 1.01905 1.02629 1.03051 1.03287 1.04256 1.05191 1.05372 1.06345 1.06977 1.08146 1.09104 1.09804 1.10290 1.10765 1.10839 1.11941 1.14260 1.22881 1.25045 1.25412 1.26300 1.27548 1.29217 1.29280 1.31257 1.32348 1.33176 1.34372 1.36852 1.38249 1.39229 1.39779 1.41174 1.41490 1.44235 1.47598 1.49548 1.51522 1.52786 1.53023 1.54802 1.57933 1.58800 1.59819 1.60951 1.63171 1.65198 1.66247 1.70344 1.72411 1.74471 1.75983 1.77154 1.78966 1.79540 1.82898 1.84924 2.01858 2.03025 2.04077 2.05735 2.05966 2.21508 2.21755 2.24767 2.28920 2.30665 2.32239 2.34264 2.35547 2.38998 2.41281 2.45920 2.52363 2.54125 2.55461 2.58892 2.59975 2.66560 2.67772 2.70300 2.70808 2.72090 2.73416 2.76908 2.79645 2.80249 2.83745 2.85402 3.06708 3.08330 3.09014 3.09224 3.09806 3.10686 3.11415 3.11824 3.13457 3.14323 3.14831 3.15439 3.17676 3.18140 3.19128 3.21425 3.29721 3.30150 3.30478 3.31709 3.33295 3.34967 3.37298 3.39848 3.67584 3.68296 3.70138 3.70534 3.73127 3.74060 3.74258 3.77643 3.90038 3.90235 3.91667 3.93144 3.93428 3.93991 3.94442 3.95657 5.00216 5.00500 5.01042 5.01880 5.02816 5.03751 5.05680 5.06779 5.35555 5.38126 5.39709 5.42644 5.44573 5.45492 5.48219 5.49897 5.64477 5.65465 5.66915 5.67127 5.69042 5.69920 5.71763 5.75523 49.87612 49.88214 49.90182 49.90663 49.92760 49.93784 49.95046 49.97473 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.677078 0.343303 0.341355 0.413014 0.351326 -0.750857 0.348079 -0.729537 0.415932 0.414942 0.317934 -0.772533 0.354486 -0.769242 0.407187 -0.767528 0.393578 0.378675 -0.723861 0.361887 0.352431 -0.735270 0.414425 0.317351 -0.00000 -1.9134 -1.2904 3.3820 4.0944 -54.2736 -41.7559 -63.2489 -4.5964 18.8973 8.6976 -1.1808 11.3369 -10.1561 -4.5964 18.8973 8.6976 -0.5634 -22.0447 11.6040 -13.6841 -16.7724 6.6244 -8.2530 15.2266 25.1222 -2.8678 -1442.2782 -520.0879 -525.6842 -8.5344 182.8592 -29.5074 66.6947 46.6169 30.7652 -207.3333 -240.1573 -171.6171 11.4155 55.4308 -19.5390 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-213 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.844628 RMSD=6.869e-09 Dipole=1.4306513,-0.4790036,-0.5645117 Quadrupole=-12.6103923,4.8032562,7.8071361,11.6292516,7.3146946,-2.2436188 PG=C01[X(H16O8)] 0 1.7973291103 -0.0693610054 -1.0832315501 0 1.7682687572 -0.0788195041 -0.1052455426 0 1.2464713137 -0.8378466464 -1.3285780452 0 -0.8710687748 -1.4266015569 -1.2089009606 0 0.179415042 2.2603767603 -2.6137322246 0 1.3568234075 -0.4098509784 1.6821530562 0 2.0001450596 -0.321792567 2.3959637409 0 0.6864781337 -3.0015233667 1.105036199 0 0.3271280118 -2.7742978603 0.2180979415 0 1.168387827 -1.374033366 1.5963616962 0 -0.0757614803 -3.2938026521 1.6198317608 0 -0.1575161056 -2.0973969497 -1.3484340467 0 -0.4556109315 -2.6719010735 -2.0638439246 0 -0.0240693521 1.8536320351 -1.7629730867 0 0.7083901385 1.2184960161 -1.5718903512 0 -1.1918941707 0.7551775126 1.7253843466 0 -1.027997687 1.6667234287 1.4039493049 0 -0.2997680913 0.3572386126 1.787134161 0 -1.9058740338 -0.0631466582 -0.8598977253 0 -1.733805584 0.1386610552 0.086524947 0 -1.4041999847 0.6326830351 -1.3262425255 0 -0.7063936419 3.2405898907 0.5214571851 0 -0.4088635176 2.8328570178 -0.3210847897 0 0.0750144444 3.6803173562 0.8779787204 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7973,-.0694,-1.0832;1.7683,-.0788,-.1052;1.2465,-.8378,-1.3286;-.8711,-1.4266,-1.2089;.1794,2.2604,-2.6137;1.3568,-.4099,1.6822;2.0001,-.3218,2.396;.6865,-3.0015,1.105;.3271,-2.7743,.2181;1.1684,-1.374,1.5964;-.0758,-3.2938,1.6198;-.1575,-2.0974,-1.3484;-.4556,-2.6719,-2.0638;-.0241,1.8536,-1.763;.7084,1.2185,-1.5719;-1.1919,.7552,1.7254;-1.028,1.6667,1.4039;-.2998,.3572,1.7871;-1.9059,-.0631,-.8599;-1.7338,.1387,.0865;-1.4042,.6327,-1.3262;-.7064,3.2406,.5215;-.4089,2.8329,-.3211;.075,3.6803,.878; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-solo CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 280 A 272 A 272 416 280 40 40 493.7317835963 24 24 24 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=141 Grimme-D3(BJ) -0.0221405102 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978463 0.000000 0.976836 1.531319 0.000000 2.996371 3.162384 2.201120 0.000000 3.223004 3.780053 3.519832 4.082998 0.000000 2.820874 1.863777 3.043002 3.788862 5.193365 0.000000 3.494232 2.523658 3.834912 4.739148 5.922813 0.964957 0.000000 3.823622 3.343240 3.304174 3.203223 6.463277 2.738465 3.251641 0.000000 3.342399 3.073604 2.643339 2.299628 5.778324 2.965525 3.681965 0.983577 0.000000 3.045974 2.221014 2.974704 3.468666 5.649061 0.986162 1.561536 1.767020 2.137304 0.000000 4.605653 4.088087 4.058712 3.481477 6.988354 3.220770 3.707373 0.965117 1.548245 2.287788 0.000000 2.829255 3.054312 1.886277 0.989239 4.550241 3.784903 4.672129 2.747597 1.774006 3.309547 3.201355 0.000000 3.579183 3.937743 2.607960 1.566622 5.003299 4.736484 5.607462 3.384497 2.414627 4.209387 3.755065 0.964742 0.000000 2.734491 3.113664 3.007828 3.432832 0.964696 4.347311 5.111426 5.683563 5.046357 4.808836 6.159718 3.974957 4.556007 0.000000 1.755890 2.226526 2.139457 3.102095 1.565492 3.696049 4.448032 4.997497 4.392246 4.119542 5.582367 3.434366 4.090490 0.988133 0.000000 4.183736 3.579011 4.220194 3.670575 4.793125 2.802699 3.434917 4.245694 4.127534 3.181370 4.201325 4.319199 5.161902 3.839148 3.833766 0.000000 4.145181 3.625423 4.348883 4.052194 4.236984 3.174418 3.756053 4.982098 4.792210 3.755973 5.055707 4.743623 5.583626 3.327492 3.474417 0.980356 0.000000 3.580336 2.836904 3.677873 3.533369 4.818628 1.828590 2.474138 3.566402 3.558285 2.277977 3.661731 3.984628 4.902041 3.862443 3.611259 0.978804 1.546577 0.000000 3.709937 3.750876 3.279802 1.746893 3.580939 4.150593 5.091612 4.383527 3.674060 4.147616 4.464920 2.726462 3.218439 2.833862 2.997319 2.804123 2.981295 3.124592 0.000000 3.725656 3.514057 3.440659 2.207372 3.931091 3.521205 4.414512 4.093397 3.570727 3.604244 4.108765 3.089296 3.762596 3.047124 3.143359 1.832927 2.137463 2.235243 0.982878 0.000000 3.286595 3.472985 3.031257 2.130411 2.610527 4.214329 5.133752 4.846598 4.121893 4.380266 5.085410 3.001341 3.516270 1.893729 2.206027 3.061455 2.943589 3.314929 0.976388 1.532517 0.000000 4.449655 4.187504 4.885689 4.980355 3.402189 4.350839 4.850742 6.422199 6.110570 5.095584 6.656006 5.682593 6.457881 2.758231 3.236137 2.804002 1.832833 3.175059 3.776449 3.296468 3.271407 0.000000 3.724382 3.642026 4.150812 4.375482 2.435167 4.200687 4.810144 6.105210 5.680897 4.884900 6.435377 5.042423 5.774232 1.784934 2.327860 3.019590 2.172312 3.253487 3.304270 3.029902 2.615684 0.982165 0.000000 4.568676 4.238508 5.162849 5.597389 3.770832 4.361102 4.693324 6.713601 6.493155 5.220920 7.015086 6.196206 7.020439 3.212666 3.530381 3.298423 2.355386 3.465527 4.577953 4.054819 4.041626 0.964918 1.545988 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4137,-.9321,1.8306;-.5207,.031,1.6948;-.9922,-1.318,1.1445;-1.0512,-1.443,-1.0523;2.3928,-2.2688,.9794;-.9301,1.7221,1.0269;-1.0802,2.4897,1.592;-3.1999,.7615,-.1668;-2.7974,-.1138,-.3649;-1.8034,1.4969,.6278;-3.3491,1.1723,-1.0273;-1.858,-1.6121,-.5053;-2.2613,-2.4175,-.851;1.9597,-1.4969,.5956;1.1472,-1.3331,1.1336;.8145,1.7159,-1.1666;1.6868,1.5298,-.7597;.2051,1.7954,-.4048;.4793,-1.002,-1.7696;.5298,-.0268,-1.6581;1.0762,-1.3328,-1.0713;3.2185,.8878,.0156;2.843,.0254,.2982;3.4116,1.359,.8353; 1.1753159 0.7119469 0.6322470 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= 272 RedAO= T EigKep= 2.52D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.844628004973 -611.844628004960 0.000000000013 -611.844628005 2 6.097383187507e+02 -2.434120642720e+03 7.188187436666e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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 7.7913 159.13 0.0450 0.000 40 41 0.68541 -611.558301315 2 Singlet-A 7.9193 156.56 0.0680 0.000 38 41 0.31783 39 41 0.60632 40 41 -0.10021 3 Singlet-A 7.9427 156.10 0.0119 0.000 38 41 0.61214 39 41 -0.32180 4 Singlet-A 8.0295 154.41 0.0725 0.000 37 41 0.64667 37 42 0.21864 5 Singlet-A 8.0795 153.45 0.0306 0.000 33 41 0.10801 36 41 0.64804 36 42 -0.19353 6 Singlet-A 8.1457 152.21 0.1114 0.000 34 42 0.10944 35 41 0.65205 7 Singlet-A 8.1785 151.60 0.1136 0.000 34 41 0.66295 35 42 0.11830 8 Singlet-A 8.2038 151.13 0.0996 0.000 33 41 0.65707 35 41 0.10350 9 Singlet-A 8.7553 141.61 0.0055 0.000 40 42 0.68963 10 Singlet-A 8.8999 139.31 0.0165 0.000 37 41 -0.24128 37 42 0.60114 37 43 0.10661 37 44 0.10969 37 46 0.15075 11 Singlet-A 8.9274 138.88 0.0010 0.000 39 42 0.69016 12 Singlet-A 8.9606 138.37 0.0270 0.000 38 42 0.66901 13 Singlet-A 9.0352 137.22 0.0089 0.000 36 41 0.22319 36 42 0.61446 36 45 -0.15380 14 Singlet-A 9.0685 136.72 0.0006 0.000 32 41 0.10798 40 43 0.66328 15 Singlet-A 9.1101 136.10 0.0259 0.000 33 43 -0.13789 34 41 -0.14648 34 42 0.21842 35 42 0.46900 38 43 -0.34329 16 Singlet-A 9.1392 135.66 0.0314 0.000 33 42 -0.12301 33 43 0.13017 34 42 0.45878 34 43 -0.13537 35 41 -0.12455 35 42 -0.10365 38 43 0.13762 39 43 0.36859 17 Singlet-A 9.1667 135.26 0.0181 0.000 33 42 -0.27390 34 42 -0.32590 35 43 0.20762 39 43 0.43370 18 Singlet-A 9.1824 135.02 0.0137 0.000 33 42 0.39174 34 42 -0.11161 35 42 0.24213 35 43 -0.18148 36 43 -0.10235 38 43 0.28658 39 43 0.32142 19 Singlet-A 9.2314 134.31 0.0108 0.000 33 42 -0.19696 34 43 -0.11861 35 42 0.30672 35 43 0.16465 36 43 0.10344 38 43 0.47327 39 43 -0.21892 20 Singlet-A 9.3079 133.20 0.0111 0.000 32 41 0.42266 33 42 -0.28439 34 43 0.23659 35 43 -0.29428 36 42 -0.10141 36 43 -0.15548 PT2811.600S Thu May 4 16:08:41 2023 -19.12898 -19.12865 -19.12845 -19.12471 -19.12246 -19.11737 -19.11524 -19.11048 -1.02853 -1.02091 -1.01715 -1.01052 -1.00781 -1.00361 -0.99592 -0.98983 -0.54396 -0.54118 -0.53927 -0.53281 -0.53025 -0.52046 -0.51971 -0.51770 -0.43823 -0.42813 -0.41123 -0.40539 -0.40146 -0.39004 -0.38703 -0.36976 -0.32940 -0.32813 -0.32731 -0.32441 -0.32096 -0.31871 -0.31730 -0.31205 0.00637 0.03791 0.04944 0.06455 0.07682 0.07963 0.10182 0.10744 0.11208 0.12537 0.13312 0.14279 0.14674 0.15211 0.15494 0.16171 0.16993 0.17723 0.18539 0.19426 0.19935 0.20315 0.20769 0.22068 0.22209 0.23155 0.23601 0.24670 0.25515 0.25916 0.26093 0.26492 0.26979 0.27843 0.28174 0.28460 0.28760 0.29245 0.29474 0.31930 0.34686 0.35995 0.37881 0.44246 0.45991 0.46583 0.47236 0.49885 0.50714 0.51340 0.53603 0.54304 0.54600 0.55984 0.56573 0.57707 0.58517 0.60122 0.61036 0.63979 0.64639 0.65371 0.66704 0.67078 0.91792 0.93993 0.95394 0.96056 0.97391 0.98184 0.99086 1.01905 1.02629 1.03051 1.03287 1.04256 1.05191 1.05372 1.06345 1.06977 1.08146 1.09104 1.09804 1.10290 1.10765 1.10839 1.11941 1.14260 1.22881 1.25045 1.25412 1.26300 1.27548 1.29217 1.29280 1.31257 1.32348 1.33176 1.34372 1.36852 1.38249 1.39229 1.39779 1.41174 1.41490 1.44235 1.47598 1.49548 1.51522 1.52786 1.53023 1.54802 1.57933 1.58800 1.59819 1.60951 1.63171 1.65198 1.66247 1.70344 1.72411 1.74471 1.75983 1.77154 1.78966 1.79540 1.82898 1.84924 2.01858 2.03025 2.04077 2.05735 2.05966 2.21508 2.21755 2.24767 2.28920 2.30665 2.32239 2.34264 2.35547 2.38998 2.41281 2.45920 2.52363 2.54125 2.55461 2.58892 2.59975 2.66560 2.67772 2.70300 2.70808 2.72090 2.73416 2.76908 2.79645 2.80249 2.83745 2.85402 3.06708 3.08330 3.09014 3.09224 3.09806 3.10686 3.11415 3.11824 3.13457 3.14323 3.14831 3.15439 3.17676 3.18140 3.19128 3.21425 3.29721 3.30150 3.30478 3.31709 3.33295 3.34967 3.37298 3.39848 3.67584 3.68296 3.70138 3.70534 3.73127 3.74060 3.74258 3.77643 3.90038 3.90235 3.91667 3.93144 3.93428 3.93991 3.94442 3.95657 5.00216 5.00500 5.01042 5.01880 5.02816 5.03751 5.05680 5.06779 5.35555 5.38126 5.39709 5.42644 5.44573 5.45492 5.48219 5.49897 5.64477 5.65465 5.66915 5.67127 5.69042 5.69920 5.71763 5.75523 49.87612 49.88214 49.90182 49.90663 49.92760 49.93784 49.95046 49.97473 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.677078 0.343303 0.341355 0.413014 0.351326 -0.750857 0.348079 -0.729537 0.415932 0.414942 0.317934 -0.772533 0.354486 -0.769242 0.407187 -0.767528 0.393578 0.378675 -0.723861 0.361887 0.352431 -0.735270 0.414425 0.317351 -0.00000 -1.9134 -1.2904 3.3820 4.0944 -54.2736 -41.7559 -63.2489 -4.5964 18.8973 8.6976 -1.1808 11.3369 -10.1561 -4.5964 18.8973 8.6976 -0.5634 -22.0447 11.6040 -13.6841 -16.7724 6.6244 -8.2530 15.2266 25.1222 -2.8678 -1442.2782 -520.0879 -525.6842 -8.5344 182.8592 -29.5074 66.6947 46.6169 30.7652 -207.3333 -240.1573 -171.6171 11.4155 55.4308 -19.5390 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-213 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.844628 RMSD=6.869e-09 PG=C01 [X(H16O8)] 0 1.7973291103 -0.0693610054 -1.0832315501 0 1.7682687572 -0.0788195041 -0.1052455426 0 1.2464713137 -0.8378466464 -1.3285780452 0 -0.8710687748 -1.4266015569 -1.2089009606 0 0.179415042 2.2603767603 -2.6137322246 0 1.3568234075 -0.4098509784 1.6821530562 0 2.0001450596 -0.321792567 2.3959637409 0 0.6864781337 -3.0015233667 1.105036199 0 0.3271280118 -2.7742978603 0.2180979415 0 1.168387827 -1.374033366 1.5963616962 0 -0.0757614803 -3.2938026521 1.6198317608 0 -0.1575161056 -2.0973969497 -1.3484340467 0 -0.4556109315 -2.6719010735 -2.0638439246 0 -0.0240693521 1.8536320351 -1.7629730867 0 0.7083901385 1.2184960161 -1.5718903512 0 -1.1918941707 0.7551775126 1.7253843466 0 -1.027997687 1.6667234287 1.4039493049 0 -0.2997680913 0.3572386126 1.787134161 0 -1.9058740338 -0.0631466582 -0.8598977253 0 -1.733805584 0.1386610552 0.086524947 0 -1.4041999847 0.6326830351 -1.3262425255 0 -0.7063936419 3.2405898907 0.5214571851 0 -0.4088635176 2.8328570178 -0.3210847897 0 0.0750144444 3.6803173562 0.8779787204 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7973,-.0694,-1.0832;1.7683,-.0788,-.1052;1.2465,-.8378,-1.3286;-.8711,-1.4266,-1.2089;.1794,2.2604,-2.6137;1.3568,-.4099,1.6822;2.0001,-.3218,2.396;.6865,-3.0015,1.105;.3271,-2.7743,.2181;1.1684,-1.374,1.5964;-.0758,-3.2938,1.6198;-.1575,-2.0974,-1.3484;-.4556,-2.6719,-2.0638;-.0241,1.8536,-1.763;.7084,1.2185,-1.5719;-1.1919,.7552,1.7254;-1.028,1.6667,1.4039;-.2998,.3572,1.7871;-1.9059,-.0631,-.8599;-1.7338,.1387,.0865;-1.4042,.6327,-1.3262;-.7064,3.2406,.5215;-.4089,2.8329,-.3211;.075,3.6803,.878; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-solo CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 504 A 456 A 456 640 504 40 40 493.7317835963 24 24 24 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=141 Grimme-D3(BJ) -0.0221405102 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978463 0.000000 0.976836 1.531319 0.000000 2.996371 3.162384 2.201120 0.000000 3.223004 3.780053 3.519832 4.082998 0.000000 2.820874 1.863777 3.043002 3.788862 5.193365 0.000000 3.494232 2.523658 3.834912 4.739148 5.922813 0.964957 0.000000 3.823622 3.343240 3.304174 3.203223 6.463277 2.738465 3.251641 0.000000 3.342399 3.073604 2.643339 2.299628 5.778324 2.965525 3.681965 0.983577 0.000000 3.045974 2.221014 2.974704 3.468666 5.649061 0.986162 1.561536 1.767020 2.137304 0.000000 4.605653 4.088087 4.058712 3.481477 6.988354 3.220770 3.707373 0.965117 1.548245 2.287788 0.000000 2.829255 3.054312 1.886277 0.989239 4.550241 3.784903 4.672129 2.747597 1.774006 3.309547 3.201355 0.000000 3.579183 3.937743 2.607960 1.566622 5.003299 4.736484 5.607462 3.384497 2.414627 4.209387 3.755065 0.964742 0.000000 2.734491 3.113664 3.007828 3.432832 0.964696 4.347311 5.111426 5.683563 5.046357 4.808836 6.159718 3.974957 4.556007 0.000000 1.755890 2.226526 2.139457 3.102095 1.565492 3.696049 4.448032 4.997497 4.392246 4.119542 5.582367 3.434366 4.090490 0.988133 0.000000 4.183736 3.579011 4.220194 3.670575 4.793125 2.802699 3.434917 4.245694 4.127534 3.181370 4.201325 4.319199 5.161902 3.839148 3.833766 0.000000 4.145181 3.625423 4.348883 4.052194 4.236984 3.174418 3.756053 4.982098 4.792210 3.755973 5.055707 4.743623 5.583626 3.327492 3.474417 0.980356 0.000000 3.580336 2.836904 3.677873 3.533369 4.818628 1.828590 2.474138 3.566402 3.558285 2.277977 3.661731 3.984628 4.902041 3.862443 3.611259 0.978804 1.546577 0.000000 3.709937 3.750876 3.279802 1.746893 3.580939 4.150593 5.091612 4.383527 3.674060 4.147616 4.464920 2.726462 3.218439 2.833862 2.997319 2.804123 2.981295 3.124592 0.000000 3.725656 3.514057 3.440659 2.207372 3.931091 3.521205 4.414512 4.093397 3.570727 3.604244 4.108765 3.089296 3.762596 3.047124 3.143359 1.832927 2.137463 2.235243 0.982878 0.000000 3.286595 3.472985 3.031257 2.130411 2.610527 4.214329 5.133752 4.846598 4.121893 4.380266 5.085410 3.001341 3.516270 1.893729 2.206027 3.061455 2.943589 3.314929 0.976388 1.532517 0.000000 4.449655 4.187504 4.885689 4.980355 3.402189 4.350839 4.850742 6.422199 6.110570 5.095584 6.656006 5.682593 6.457881 2.758231 3.236137 2.804002 1.832833 3.175059 3.776449 3.296468 3.271407 0.000000 3.724382 3.642026 4.150812 4.375482 2.435167 4.200687 4.810144 6.105210 5.680897 4.884900 6.435377 5.042423 5.774232 1.784934 2.327860 3.019590 2.172312 3.253487 3.304270 3.029902 2.615684 0.982165 0.000000 4.568676 4.238508 5.162849 5.597389 3.770832 4.361102 4.693324 6.713601 6.493155 5.220920 7.015086 6.196206 7.020439 3.212666 3.530381 3.298423 2.355386 3.465527 4.577953 4.054819 4.041626 0.964918 1.545988 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4137,-.9321,1.8306;-.5207,.031,1.6948;-.9922,-1.318,1.1445;-1.0512,-1.443,-1.0523;2.3928,-2.2688,.9794;-.9301,1.7221,1.0269;-1.0802,2.4897,1.592;-3.1999,.7615,-.1668;-2.7974,-.1138,-.3649;-1.8034,1.4969,.6278;-3.3491,1.1723,-1.0273;-1.858,-1.6121,-.5053;-2.2613,-2.4175,-.851;1.9597,-1.4969,.5956;1.1472,-1.3331,1.1336;.8145,1.7159,-1.1666;1.6868,1.5298,-.7597;.2051,1.7954,-.4048;.4793,-1.002,-1.7696;.5298,-.0268,-1.6581;1.0762,-1.3328,-1.0713;3.2185,.8878,.0156;2.843,.0254,.2982;3.4116,1.359,.8353; 1.1753159 0.7119469 0.6322470 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= 456 RedAO= T EigKep= 1.38D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 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= 504 504 504 504 504 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.850941486396 -611.866006537055 -0.015065050659 -611.866072805799 -0.000066268744 -611.866084916997 -0.000012111198 -611.866091567785 -0.000006650788 -611.866091618982 -0.000000051197 -611.866091631488 -0.000000012506 -611.866091631752 -0.000000000264 -611.866091632 8 6.096850420303e+02 -2.434284384242e+03 7.190142982821e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415060442 LenY= 1414805922 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. PT902.500S Thu May 4 16:10:35 2023 -19.12864 -19.12830 -19.12811 -19.12455 -19.12230 -19.11733 -19.11505 -19.11034 -1.02757 -1.01995 -1.01621 -1.00946 -1.00675 -1.00255 -0.99489 -0.98870 -0.54287 -0.54010 -0.53818 -0.53173 -0.52916 -0.51946 -0.51862 -0.51660 -0.43827 -0.42819 -0.41128 -0.40565 -0.40168 -0.39021 -0.38713 -0.37000 -0.32967 -0.32835 -0.32748 -0.32466 -0.32123 -0.31893 -0.31749 -0.31231 0.00526 0.03639 0.04737 0.06313 0.07505 0.07807 0.10035 0.10638 0.11100 0.12485 0.13165 0.14172 0.14572 0.15024 0.15367 0.15917 0.16880 0.17440 0.18284 0.19143 0.19709 0.19993 0.20493 0.21624 0.21969 0.22527 0.23163 0.24190 0.25161 0.25493 0.25962 0.26248 0.26741 0.27574 0.27772 0.28000 0.28476 0.28901 0.29150 0.30934 0.33958 0.34293 0.36312 0.42547 0.43571 0.44467 0.45408 0.47437 0.47771 0.48848 0.50210 0.50514 0.51651 0.52928 0.53146 0.53918 0.54069 0.55603 0.56325 0.57447 0.58151 0.58777 0.59287 0.60624 0.62064 0.63137 0.65711 0.66373 0.67612 0.68059 0.69490 0.72316 0.72505 0.73142 0.73461 0.74849 0.75861 0.76718 0.78791 0.79512 0.81919 0.83080 0.83723 0.83849 0.85825 0.86621 0.87116 0.88565 0.88949 0.90052 0.90472 0.91443 0.91889 0.92250 0.93185 0.94393 0.94827 0.95642 0.96589 0.97699 0.98703 1.00317 1.00402 1.01596 1.02174 1.03120 1.04200 1.04612 1.05245 1.06219 1.07435 1.07760 1.08429 1.08869 1.10455 1.10997 1.11494 1.11690 1.12539 1.13712 1.14743 1.15833 1.18062 1.20141 1.20783 1.22021 1.23136 1.23281 1.24922 1.26838 1.28627 1.29141 1.30000 1.32167 1.32608 1.34163 1.34938 1.36111 1.38447 1.38519 1.39308 1.40579 1.41916 1.44461 1.45443 1.49478 1.50381 1.50600 1.52007 1.52094 1.53047 1.53502 1.54529 1.57405 1.58410 1.58894 1.60324 1.61531 1.65171 1.66514 1.69300 1.71135 1.71848 1.76624 1.80788 1.84039 1.86685 1.87680 1.90963 1.92127 2.02327 2.06764 2.07457 2.10271 2.12031 2.17533 2.18460 2.19880 2.20459 2.22627 2.25068 2.30447 2.34775 2.35455 2.70094 2.72139 2.72512 2.72944 2.73334 2.74092 2.74910 2.76563 2.81292 2.81879 2.85535 2.87067 2.90068 2.94671 2.98800 2.99388 3.08595 3.10836 3.12642 3.15481 3.16552 3.18437 3.19632 3.21690 3.22927 3.24673 3.25929 3.27570 3.31136 3.31685 3.32336 3.33032 3.34925 3.35979 3.36943 3.37947 3.40726 3.41325 3.42281 3.43989 3.45230 3.46189 3.46573 3.48588 3.49702 3.50290 3.50885 3.52249 3.53347 3.53660 3.54996 3.57240 3.58598 3.59190 3.61291 3.63017 3.80178 3.80362 3.82544 3.83685 3.83826 3.91200 3.97443 3.99192 4.01880 4.02443 4.04187 4.04366 4.07321 4.10659 4.14821 4.15582 4.17013 4.18074 4.19036 4.19800 4.21681 4.25746 4.26474 4.29348 4.30988 4.31747 4.32989 4.34347 4.37026 4.38003 4.39118 4.41140 4.63924 4.64485 4.64697 4.64914 4.65209 4.74136 4.77303 4.78131 4.82074 4.83272 4.85403 4.87131 4.88970 4.90034 4.90520 4.91693 5.02221 5.02940 5.03449 5.04098 5.04297 5.13804 5.14964 5.15064 5.17725 5.20246 5.20695 5.21035 5.22327 5.23414 5.24757 5.27097 5.28108 5.28343 5.28860 5.29701 5.31252 5.31891 5.34557 5.34894 5.36536 5.37547 5.38020 5.39041 5.39537 5.40011 5.41377 5.42544 5.43409 5.45026 5.45947 5.46889 5.47297 5.51755 5.52287 5.56395 5.57319 5.58590 5.58891 5.59335 5.59838 5.60840 5.61734 5.61826 5.63166 5.64876 5.67165 5.69661 5.71527 5.73821 5.75222 5.77211 5.78306 5.78911 5.79546 5.87302 5.88735 5.89113 5.91807 5.96191 6.93597 6.94981 6.95664 6.96611 6.98820 6.99114 7.00054 7.00421 7.02469 7.03302 7.05248 7.06081 7.08046 7.10988 7.12088 7.16986 14.36092 14.36457 14.36785 14.37427 14.38446 14.38598 14.39086 14.39293 14.39517 14.39730 14.40001 14.40706 14.41893 14.43988 14.44943 14.45257 14.45566 14.46075 14.47307 14.48087 14.49715 14.50766 14.51739 14.52032 14.66444 14.66780 14.67488 14.67665 14.68382 14.68714 14.70217 14.71477 15.05634 15.06041 15.06494 15.06762 15.07217 15.08610 15.08706 15.09403 50.00363 50.00937 50.02926 50.03441 50.04021 50.06575 50.08064 50.08597 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.742407 0.372589 0.353744 0.462973 0.308602 -0.742781 0.305371 -0.792292 0.484068 0.467126 0.292129 -0.757337 0.311308 -0.755058 0.458821 -0.852082 0.442498 0.416995 -0.773962 0.396468 0.357581 -0.783710 0.478409 0.290949 -0.00000 -1.8805 -1.2660 3.2551 3.9667 -53.6032 -41.5170 -62.2672 -4.4800 18.0587 8.3814 -1.1407 10.9454 -9.8047 -4.4800 18.0587 8.3814 -0.7547 -21.7867 10.9866 -13.3787 -16.0084 6.2299 -7.8488 14.9398 24.3692 -3.0405 -1425.0998 -519.4118 -516.7431 -8.2865 173.4104 -28.7979 64.8895 44.7870 29.2598 -205.6930 -240.3811 -168.5613 10.6239 53.9708 -18.8777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-213 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8660916 RMSD=8.406e-09 Dipole=1.3800066,-0.4769957,-0.5510161 Quadrupole=-12.1093261,4.5657722,7.5435538,11.1040854,7.0694849,-2.1803215 PG=C01 [X(H16O8)] 0 1.7973291103 -0.0693610054 -1.0832315501 0 1.7682687572 -0.0788195041 -0.1052455426 0 1.2464713137 -0.8378466464 -1.3285780452 0 -0.8710687748 -1.4266015569 -1.2089009606 0 0.179415042 2.2603767603 -2.6137322246 0 1.3568234075 -0.4098509784 1.6821530562 0 2.0001450596 -0.321792567 2.3959637409 0 0.6864781337 -3.0015233667 1.105036199 0 0.3271280118 -2.7742978603 0.2180979415 0 1.168387827 -1.374033366 1.5963616962 0 -0.0757614803 -3.2938026521 1.6198317608 0 -0.1575161056 -2.0973969497 -1.3484340467 0 -0.4556109315 -2.6719010735 -2.0638439246 0 -0.0240693521 1.8536320351 -1.7629730867 0 0.7083901385 1.2184960161 -1.5718903512 0 -1.1918941707 0.7551775126 1.7253843466 0 -1.027997687 1.6667234287 1.4039493049 0 -0.2997680913 0.3572386126 1.787134161 0 -1.9058740338 -0.0631466582 -0.8598977253 0 -1.733805584 0.1386610552 0.086524947 0 -1.4041999847 0.6326830351 -1.3262425255 0 -0.7063936419 3.2405898907 0.5214571851 0 -0.4088635176 2.8328570178 -0.3210847897 0 0.0750144444 3.6803173562 0.8779787204