Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 8h2O-solo CONF12 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:2.0137,1.2433,2.4362;1.7745,1.66,1.5837;2.7839,.7055,2.2299;-2.1213,-2.1518,.1233;-2.4993,.1661,-2.5288;-1.413,1.2968,.6059;-1.0506,.5596,1.1399;-.0369,-.6446,2.0902;.6744,-.0134,2.3163;-1.6463,.896,-.2512;.3275,-1.1417,1.3388;-1.7364,-2.3855,-.7288;-.7688,-2.3363,-.5729;-1.7787,.0547,-1.9006;-1.8557,-.8642,-1.554;1.06,2.1611,.004;1.0765,3.0966,-.2212;.1151,1.9507,.2142;1.0369,.1981,-2.0162;1.1598,.9344,-1.388;.0747,.1901,-2.1699;.9224,-1.8785,-.2798;1.6009,-2.5343,-.4687;1.0542,-1.1462,-.9294; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083821/Gau-12587.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083821/" 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 CONF12 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 4 5 6 6 6 7 8 8 10 11 12 12 13 14 14 16 16 16 19 19 19 22 22 2 3 9 16 12 14 7 10 18 8 9 11 14 22 13 15 22 15 21 17 18 20 20 21 24 23 24 0.9785 0.9617 1.8404 1.8048 0.9637 0.9624 0.9797 0.9745 1.7077 1.8387 0.9775 0.9718 1.8563 1.8753 0.9814 1.7348 1.7764 0.9851 1.8778 0.9624 0.9906 1.8581 0.9757 0.9744 1.7287 0.9623 0.9878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 7 7 10 7 7 9 4 4 13 5 5 5 10 10 15 2 2 2 17 17 18 20 20 21 14 11 11 11 13 13 23 1 1 1 6 6 6 8 8 8 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 21 22 22 22 22 22 22 3 9 9 10 18 18 9 11 11 13 15 15 10 15 21 15 21 21 17 18 20 18 20 20 21 24 24 19 13 23 24 23 24 24 104.3074 93.2167 100.7752 104.9789 94.7136 99.7883 95.613 98.1685 103.6714 103.9517 100.4015 95.7072 125.5181 106.2034 129.5692 96.648 91.3966 101.2349 117.906 97.6397 116.8185 105.8047 117.7461 94.0092 103.4202 100.4154 95.8909 162.2906 86.6507 131.361 108.5804 117.5953 102.0972 106.3914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 6 1 6 8 12 12 6 16 19 1 6 1 6 8 12 12 6 16 19 2 7 9 10 11 13 15 18 20 24 2 7 9 10 11 13 15 18 20 24 16 8 8 14 22 22 14 16 19 22 16 8 8 14 22 22 14 16 19 22 4 2 6 4 2 6 1 9 4 1 4 2 6 4 2 6 1 9 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.9234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.2517 173.3318 179.1272 175.6811 168.3889 168.5858 171.9535 166.9704 179.3715 178.5385 182.1508 172.5078 190.5499 188.4849 183.3386 178.6812 173.2837 178.3635 171.3618 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 3 3 3 3 3 9 9 9 10 10 18 18 7 7 7 18 18 18 7 7 7 10 10 10 7 7 7 9 9 9 4 4 4 13 13 13 4 4 4 15 15 15 5 10 15 2 2 17 17 18 18 20 24 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 19 19 8 8 8 8 16 16 16 16 16 16 8 8 8 8 14 14 14 14 14 14 16 16 16 16 16 16 22 22 22 22 22 22 14 14 14 14 14 14 22 22 22 22 22 22 21 21 21 19 19 19 19 19 19 21 21 22 22 22 22 22 22 7 11 7 11 17 18 20 17 18 20 9 11 9 11 5 15 21 5 15 21 2 17 20 2 17 20 13 23 24 13 23 24 5 10 21 5 10 21 11 23 24 11 23 24 19 19 19 21 24 21 24 21 24 14 14 11 13 23 11 13 23 -30.2032 68.3351 -134.7645 -36.2263 -114.2742 134.3696 38.0168 145.8339 34.4777 -61.8751 131.6161 27.571 32.2979 -71.7472 141.0412 24.4619 -76.6408 -123.1743 120.2464 19.1437 -33.1606 -155.865 83.7734 -138.5545 98.7412 -21.6204 -63.8966 170.7674 37.5205 -160.1988 74.4652 -58.7818 -101.9282 28.1252 119.6776 153.559 -76.3877 15.1648 -7.9547 128.2573 -115.9559 92.4538 -131.3342 -15.5474 179.3565 38.6396 -58.4204 121.8851 25.2473 -84.8376 178.5246 23.4868 -73.1511 -62.9032 39.305 25.4488 114.0472 -122.2529 -78.7404 9.858 133.5579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 416 280 499.5184257595 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= 2.15D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 48 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00072 0.00180 0.00254 0.00331 0.00463 0.00483 0.00510 0.00551 0.00642 0.00790 0.00825 0.01035 0.01170 0.01425 0.01700 0.02139 0.02464 0.02545 0.03010 0.03430 0.03502 0.03758 0.03936 0.04347 0.04440 0.04582 0.04714 0.04814 0.05205 0.05359 0.05471 0.05713 0.05760 0.05938 0.05999 0.06118 0.06273 0.06635 0.06834 0.06853 0.06927 0.07147 0.07521 0.07978 0.08311 0.08960 0.09056 0.10303 0.10772 0.39700 0.43049 0.45770 0.47251 0.48456 0.48940 0.49948 0.50519 0.51070 0.51450 0.52523 0.54699 0.54979 0.55008 0.55242 0.58323 -1.62434924e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 1.85513 1.82366 3.49255 3.40550 1.82400 1.82313 1.85666 1.84833 3.32703 3.46424 1.85135 1.84917 3.48773 3.45509 1.85677 3.35528 3.38225 1.86198 3.49752 1.82380 1.86870 3.53308 1.84730 1.84889 3.33497 1.82329 1.86716 1.83543 1.64157 1.90957 1.82917 1.65009 1.78800 1.69569 1.71435 1.81546 1.83527 1.91376 1.67352 2.18923 1.86021 2.22386 1.83115 1.49351 1.80353 2.09729 1.74292 1.94999 1.85515 2.10021 1.58949 1.81583 1.82703 1.66456 2.88758 1.64987 2.14720 1.82652 2.12295 1.81295 1.86211 2.94291 2.97913 2.99579 3.11710 3.06591 2.98749 2.93367 2.95511 2.92199 3.14251 3.06328 3.19275 3.06162 3.29519 3.26730 3.28101 3.05822 2.98308 3.10259 2.93789 -0.50984 1.21451 -2.36874 -0.64440 -1.78515 2.50929 0.88006 2.59070 0.60196 -1.02728 2.25392 0.42588 0.46609 -1.36195 2.63144 0.45059 -1.33060 -1.96694 2.13540 0.35421 -0.49037 -2.70846 1.45446 -2.32563 1.73947 -0.38080 -1.12195 2.82140 0.71319 -2.83469 1.10866 -0.99956 -1.63129 0.76271 2.27460 2.78889 -1.10029 0.41160 -0.49371 1.87687 -2.33842 1.42877 -2.48384 -0.41595 -3.02864 0.94563 -0.87474 2.11399 0.42271 -1.49712 3.09478 0.37909 -1.31220 -1.38251 0.47824 0.43768 2.11671 -1.89870 -1.39294 0.28608 2.55386 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00014 -0.00007 -0.00000 0.00000 -0.00002 0.00002 0.00001 0.00010 0.00001 0.00001 -0.00013 -0.00022 0.00003 -0.00047 -0.00032 0.00005 0.00033 -0.00000 -0.00002 0.00005 -0.00001 -0.00002 -0.00022 0.00000 0.00003 0.00000 -0.00005 0.00010 -0.00002 0.00010 -0.00009 -0.00002 0.00010 0.00002 -0.00002 0.00018 -0.00010 -0.00067 -0.00004 0.00052 0.00005 -0.00001 0.00022 0.00010 0.00027 -0.00014 0.00005 -0.00009 -0.00011 0.00005 0.00014 -0.00003 -0.00046 0.00074 -0.00031 -0.00004 -0.00022 -0.00014 -0.00001 -0.00004 -0.00005 0.00014 0.00011 0.00007 -0.00015 0.00012 -0.00025 0.00018 -0.00006 -0.00004 0.00023 0.00013 -0.00032 0.00026 -0.00035 -0.00042 0.00002 0.00009 0.00012 0.00002 0.00015 -0.00000 0.00013 0.00036 0.00005 0.00010 0.00029 -0.00003 0.00002 -0.00025 -0.00027 -0.00017 -0.00019 -0.00046 0.00014 -0.00009 -0.00032 0.00029 0.00005 0.00023 -0.00004 0.00008 0.00026 -0.00002 0.00010 0.00027 0.00006 0.00028 0.00029 0.00008 0.00030 0.00084 0.00013 0.00016 0.00086 0.00016 0.00019 -0.00055 -0.00048 -0.00063 -0.00039 -0.00032 -0.00047 -0.00140 -0.00077 -0.00082 0.00042 0.00039 0.00013 0.00010 0.00015 0.00012 0.00066 0.00080 -0.00059 0.00017 -0.00014 -0.00066 0.00010 -0.00021 0.00000 0.00000 0.00018 -0.00006 0.00000 0.00000 0.00000 -0.00000 0.00049 0.00012 -0.00000 0.00001 -0.00004 -0.00003 -0.00002 0.00029 0.00008 -0.00003 0.00027 0.00001 -0.00004 -0.00014 0.00001 -0.00003 0.00029 0.00000 -0.00003 -0.00002 -0.00040 -0.00043 -0.00002 0.00018 0.00009 -0.00005 0.00000 -0.00003 0.00003 0.00026 -0.00065 -0.00013 -0.00008 0.00021 -0.00013 0.00016 -0.00005 -0.00001 0.00009 0.00011 -0.00004 -0.00007 -0.00011 -0.00002 0.00010 -0.00008 -0.00020 -0.00017 0.00005 -0.00003 0.00015 0.00000 -0.00002 0.00047 -0.00020 0.00025 0.00004 0.00003 0.00047 0.00036 -0.00029 -0.00006 0.00004 0.00010 0.00008 -0.00002 0.00029 0.00000 -0.00020 0.00027 0.00012 0.00033 0.00015 -0.00004 -0.00002 0.00017 0.00019 -0.00049 -0.00055 -0.00054 0.00000 -0.00006 -0.00005 0.00017 0.00022 0.00006 0.00011 -0.00063 -0.00033 -0.00031 -0.00047 -0.00017 -0.00014 0.00009 0.00015 0.00021 0.00008 0.00013 0.00020 0.00007 0.00000 0.00002 0.00012 0.00005 0.00008 0.00014 -0.00031 -0.00011 0.00028 -0.00016 0.00004 -0.00000 -0.00005 0.00003 0.00016 0.00011 0.00019 0.00009 -0.00000 0.00009 -0.00017 -0.00009 -0.00014 -0.00007 -0.00024 -0.00016 -0.00007 0.00001 -0.00010 -0.00026 -0.00011 -0.00008 -0.00024 -0.00008 0.00001 0.00000 0.00004 -0.00013 -0.00000 0.00001 -0.00002 0.00002 0.00050 0.00022 0.00001 0.00002 -0.00018 -0.00025 0.00002 -0.00017 -0.00024 0.00002 0.00060 0.00000 -0.00006 -0.00008 0.00000 -0.00005 0.00007 0.00000 -0.00000 -0.00001 -0.00045 -0.00032 -0.00004 0.00029 0.00001 -0.00007 0.00011 -0.00001 0.00001 0.00044 -0.00075 -0.00080 -0.00012 0.00073 -0.00007 0.00015 0.00017 0.00009 0.00036 -0.00002 0.00001 -0.00016 -0.00023 0.00003 0.00024 -0.00011 -0.00066 0.00057 -0.00026 -0.00007 -0.00006 -0.00013 -0.00003 0.00042 -0.00025 0.00039 0.00015 0.00010 0.00032 0.00048 -0.00054 0.00012 -0.00002 0.00006 0.00031 0.00011 -0.00003 0.00027 -0.00055 -0.00015 0.00013 0.00042 0.00027 -0.00002 0.00013 0.00016 0.00032 -0.00013 -0.00050 -0.00045 0.00029 -0.00009 -0.00003 -0.00009 -0.00005 -0.00011 -0.00008 -0.00110 -0.00019 -0.00040 -0.00079 0.00012 -0.00009 0.00033 0.00010 0.00029 0.00034 0.00011 0.00030 0.00034 0.00006 0.00030 0.00041 0.00014 0.00038 0.00097 -0.00017 0.00005 0.00114 -0.00000 0.00022 -0.00055 -0.00053 -0.00060 -0.00024 -0.00021 -0.00028 -0.00131 -0.00077 -0.00073 0.00025 0.00030 -0.00001 0.00003 -0.00009 -0.00004 0.00059 0.00081 -0.00069 -0.00009 -0.00025 -0.00074 -0.00014 -0.00029 1.85514 1.82366 3.49260 3.40537 1.82400 1.82314 1.85664 1.84835 3.32753 3.46446 1.85136 1.84919 3.48755 3.45484 1.85679 3.35511 3.38201 1.86200 3.49812 1.82380 1.86864 3.53299 1.84730 1.84885 3.33504 1.82329 1.86716 1.83542 1.64112 1.90924 1.82913 1.65037 1.78801 1.69562 1.71446 1.81544 1.83528 1.91420 1.67278 2.18843 1.86009 2.22459 1.83107 1.49365 1.80370 2.09738 1.74328 1.94997 1.85516 2.10005 1.58926 1.81586 1.82727 1.66445 2.88692 1.65045 2.14694 1.82645 2.12289 1.81282 1.86208 2.94333 2.97888 2.99618 3.11725 3.06601 2.98781 2.93414 2.95456 2.92211 3.14249 3.06334 3.19305 3.06173 3.29516 3.26756 3.28046 3.05807 2.98322 3.10301 2.93816 -0.50986 1.21464 -2.36858 -0.64408 -1.78527 2.50879 0.87961 2.59099 0.60187 -1.02731 2.25383 0.42582 0.46598 -1.36203 2.63034 0.45041 -1.33100 -1.96773 2.13552 0.35411 -0.49005 -2.70835 1.45475 -2.32529 1.73958 -0.38050 -1.12161 2.82147 0.71349 -2.83428 1.10879 -0.99918 -1.63032 0.76253 2.27465 2.79004 -1.10029 0.41183 -0.49426 1.87634 -2.33902 1.42853 -2.48405 -0.41623 -3.02995 0.94486 -0.87546 2.11424 0.42301 -1.49713 3.09481 0.37900 -1.31224 -1.38192 0.47905 0.43699 2.11661 -1.89895 -1.39368 0.28594 2.55357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.001683 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.121659e-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 4 5 6 6 6 7 8 8 10 11 12 12 13 14 14 16 16 16 19 19 19 22 22 2 3 9 16 12 14 7 10 18 8 9 11 14 22 13 15 22 15 21 17 18 20 20 21 24 23 24 0.9817 0.965 1.8482 1.8021 0.9652 0.9648 0.9825 0.9781 1.7606 1.8332 0.9797 0.9785 1.8456 1.8284 0.9826 1.7755 1.7898 0.9853 1.8508 0.9651 0.9889 1.8696 0.9775 0.9784 1.7648 0.9648 0.9881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 7 7 10 7 7 9 4 4 13 5 5 5 10 10 15 2 2 2 17 17 18 20 20 21 14 11 11 11 13 13 23 1 1 1 6 6 6 8 8 8 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 21 22 22 22 22 22 22 3 9 9 10 18 18 9 11 11 13 15 15 10 15 21 15 21 21 17 18 20 18 20 20 21 24 24 19 13 23 24 23 24 24 105.1625 94.0549 109.4101 104.8037 94.543 102.4451 97.156 98.2251 104.018 105.1531 109.6505 95.8858 125.4334 106.5821 127.4177 104.9169 85.5716 103.3344 120.166 99.8622 111.7261 106.292 120.333 91.0711 104.0393 104.6813 95.3722 165.4462 94.5309 123.0257 104.6521 121.6361 103.8744 106.691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 6 1 6 8 12 12 6 16 19 1 6 1 6 8 12 12 6 16 2 7 9 10 11 13 15 18 20 24 2 7 9 10 11 13 15 18 20 16 8 8 14 22 22 14 16 19 22 16 8 8 14 22 22 14 16 19 4 2 6 4 2 6 1 9 4 1 4 2 6 4 2 6 1 9 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.6161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.6915 171.6463 178.5965 175.6638 171.1705 168.0868 169.3151 167.4175 180.0528 175.5129 182.931 175.4179 188.8004 187.2024 187.9881 175.2232 170.918 177.7654 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 2 2 3 3 3 3 3 9 9 9 10 10 18 18 7 7 7 18 18 18 7 7 7 10 10 10 7 7 7 9 9 9 4 4 4 13 13 13 4 4 4 15 15 15 5 10 15 2 2 17 17 18 18 20 24 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 19 8 8 8 8 16 16 16 16 16 16 8 8 8 8 14 14 14 14 14 14 16 16 16 16 16 16 22 22 22 22 22 22 14 14 14 14 14 14 22 22 22 22 22 22 21 21 21 19 19 19 19 19 19 21 21 22 22 22 22 22 7 11 7 11 17 18 20 17 18 20 9 11 9 11 5 15 21 5 15 21 2 17 20 2 17 20 13 23 24 13 23 24 5 10 21 5 10 21 11 23 24 11 23 24 19 19 19 21 24 21 24 21 24 14 14 11 13 23 11 13 -29.2115 69.5861 -135.7191 -36.9215 -102.2814 143.7719 50.4235 148.4362 34.4896 -58.8589 129.1401 24.4009 26.705 -78.0342 150.7704 25.8172 -76.2379 -112.6972 122.3497 20.2946 -28.0963 -155.1832 83.3342 -133.2488 99.6643 -21.8183 -64.2827 161.6545 40.8625 -162.4157 63.5215 -57.2705 -93.4663 43.6998 130.3249 159.7919 -63.042 23.5831 -28.2872 107.5366 -133.9818 81.8625 -142.3136 -23.832 -173.5281 54.1806 -50.1187 121.1228 24.2195 -85.7787 177.318 21.72 -75.1833 -79.2122 27.4013 25.0773 121.2783 -108.7876 -79.8097 16.3913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0230637825 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:2.0137,1.2433,2.4362;1.7745,1.66,1.5837;2.7839,.7055,2.2299;-2.1213,-2.1518,.1233;-2.4993,.1661,-2.5288;-1.413,1.2967,.6059;-1.0506,.5596,1.1399;-.0369,-.6446,2.0902;.6744,-.0133,2.3163;-1.6463,.8959,-.2512;.3275,-1.1417,1.3388;-1.7364,-2.3855,-.7288;-.7688,-2.3363,-.5729;-1.7787,.0547,-1.9006;-1.8557,-.8642,-1.554;1.06,2.1611,.004;1.0765,3.0966,-.2212;.1151,1.9508,.2142;1.0369,.1981,-2.0162;1.1598,.9344,-1.3879;.0747,.1901,-2.1699;.9224,-1.8785,-.2798;1.6009,-2.5343,-.4687;1.0542,-1.1462,-.9294; 0.000000 0.978506 0.000000 0.961734 1.532164 0.000000 5.828736 5.642641 6.054940 0.000000 6.795448 6.116327 7.130759 3.542478 0.000000 3.885228 3.353798 4.538796 3.553475 3.504968 0.000000 3.396741 3.064113 3.989074 3.087341 3.963900 0.979674 0.000000 2.808695 2.974650 3.130322 3.238073 5.296763 2.804563 1.838730 0.000000 1.840426 2.132309 2.230230 4.147096 5.794806 2.999864 2.165207 0.977540 0.000000 4.553939 3.956325 5.081219 3.107197 2.539244 0.974520 1.550150 3.231971 3.578382 0.000000 3.120228 3.162792 3.200013 2.914459 4.965798 3.084216 2.198452 0.971838 1.532687 3.252073 0.000000 6.103148 5.834370 6.224224 0.963717 3.214405 3.929992 3.554695 3.723694 4.551048 3.317226 3.175155 0.000000 5.441495 5.204730 5.452445 1.532279 3.616929 3.873438 3.376270 3.238747 3.978240 3.364667 2.506650 0.981364 0.000000 5.882393 5.229005 6.188832 3.013660 0.962418 2.821153 3.166909 4.410143 4.879023 1.856268 4.044885 2.707280 2.915427 0.000000 5.944407 5.421778 6.189356 2.131160 1.557521 3.087292 3.151630 4.078851 4.701652 2.199916 3.634823 1.734766 2.076315 0.985135 0.000000 2.768983 1.804750 3.169413 5.360625 4.802482 2.687984 2.882649 3.664352 3.197465 2.998361 3.636903 5.387830 4.889179 4.015335 4.481292 0.000000 3.372663 2.410186 3.826332 6.155492 5.167076 3.181347 3.579541 4.536383 4.033921 3.501052 4.577995 6.182492 5.748479 4.497271 5.105142 0.962359 0.000000 3.007068 2.171116 3.568788 4.673412 4.188539 1.707720 2.037408 3.206007 2.930804 2.105198 3.297467 4.808357 4.447414 3.413756 3.864584 0.990594 1.557786 0.000000 4.676526 3.954819 4.619366 4.480341 3.573280 3.752931 3.801183 4.327310 4.352786 3.286651 3.681630 4.002940 3.430270 2.821651 3.115989 2.816956 3.409542 2.982620 0.000000 3.930451 3.120149 3.972284 4.751161 3.908986 3.275025 3.378737 4.002837 3.854270 3.027840 3.526775 4.454635 3.883416 3.109857 3.515063 1.858059 2.458344 2.165880 0.975657 0.000000 5.107310 4.374874 5.192623 3.945307 2.598990 3.338125 3.515294 4.342529 4.530693 2.672400 3.761456 3.462719 3.105561 1.877785 2.284161 3.095434 3.639890 2.964008 0.974430 1.530596 0.000000 4.279388 4.088987 4.054718 3.082417 4.576699 4.039931 3.442808 2.839017 3.206317 3.781137 1.875349 2.743737 1.776405 3.695992 3.220315 4.051931 4.977853 3.944503 2.709284 3.032591 2.927446 0.000000 4.783182 4.672766 4.379274 3.788298 5.324245 4.991531 4.380681 3.577902 3.869106 4.728484 2.613059 3.350749 2.380214 4.491684 3.989401 4.750073 5.660718 4.773864 3.190435 3.615467 3.556075 0.962322 0.000000 4.237602 3.835259 4.049903 3.493276 4.111797 3.796306 3.409060 3.249646 3.458669 3.452960 2.381821 3.060003 2.206066 3.226531 2.989493 3.436481 4.301526 3.432270 1.728671 2.133079 2.069683 0.987758 1.561476 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:3.311,.6801,.0635;2.8741,-.1901,.1597;3.3332,1.035,.9571;-2.3167,1.5954,-1.1471;-2.9139,-1.8845,-.859;.252,-.7563,-1.8533;.3896,.1787,-1.5953;.9036,1.7873,-.8678;1.7914,1.4871,-.5896;-.6268,-.9879,-1.5016;.3796,1.7429,-.0505;-2.7485,1.284,-.3437;-2.0724,1.417,.3551;-2.1748,-1.3541,-.5449;-2.5024,-.4262,-.4985;1.7626,-1.6115,.199;2.1394,-2.4824,.0386;1.2381,-1.391,-.6119;-.5586,-1.3178,1.7677;.2975,-1.4988,1.3361;-1.2079,-1.4813,1.0598;-.677,1.3706,1.4534;-.7604,1.8215,2.2994;-.606,.4067,1.6571; 1.1681356 0.7404302 0.6654118 -19.12793 -19.12716 -19.12672 -19.12553 -19.12299 -19.11748 -19.11545 -19.11291 -1.03090 -1.02352 -1.01708 -1.01317 -1.00791 -1.00720 -0.99677 -0.99239 -0.54566 -0.54153 -0.53749 -0.52953 -0.52949 -0.52545 -0.52192 -0.52079 -0.43785 -0.42769 -0.41496 -0.40868 -0.39873 -0.39372 -0.38722 -0.37258 -0.32867 -0.32816 -0.32573 -0.32458 -0.32154 -0.32090 -0.31948 -0.31324 0.00581 0.03922 0.05017 0.06102 0.07461 0.08652 0.10152 0.10838 0.10950 0.12417 0.13663 0.14321 0.14576 0.15565 0.16155 0.16447 0.16583 0.17436 0.19350 0.19554 0.20226 0.20945 0.21612 0.22108 0.22582 0.22946 0.24035 0.24896 0.25464 0.25859 0.26240 0.26778 0.27172 0.27714 0.27920 0.28307 0.28593 0.28878 0.29089 0.33246 0.36008 0.39150 0.40396 0.44014 0.45944 0.46179 0.47002 0.49729 0.51180 0.51960 0.53212 0.54954 0.55325 0.56678 0.57026 0.57604 0.58300 0.60878 0.61587 0.63073 0.64399 0.65982 0.67406 0.68138 0.90470 0.93058 0.94640 0.95442 0.96998 0.97806 0.99839 1.00923 1.01904 1.02340 1.04233 1.05273 1.05788 1.06039 1.06476 1.07589 1.08743 1.09149 1.10132 1.10222 1.11120 1.12243 1.13025 1.15760 1.21744 1.24783 1.25799 1.27202 1.28305 1.29209 1.30768 1.31483 1.32453 1.35014 1.36509 1.37512 1.38814 1.39077 1.41318 1.41936 1.43605 1.44970 1.48036 1.49233 1.49693 1.50691 1.55208 1.55895 1.58415 1.58592 1.60140 1.61925 1.63925 1.65004 1.69904 1.70611 1.72965 1.75447 1.76039 1.77049 1.77485 1.79180 1.81304 1.84573 2.02056 2.02673 2.04707 2.05541 2.06956 2.19979 2.22329 2.26777 2.30297 2.32647 2.35298 2.37782 2.38702 2.40987 2.45755 2.48358 2.53618 2.57519 2.58514 2.61359 2.64430 2.69334 2.69568 2.71385 2.71670 2.75148 2.76033 2.77905 2.79193 2.80418 2.83276 2.87571 3.06404 3.07077 3.08273 3.09201 3.09927 3.11236 3.11970 3.12353 3.14355 3.15308 3.16103 3.17066 3.17572 3.19049 3.20901 3.21317 3.30789 3.31223 3.31824 3.32687 3.34469 3.35704 3.36935 3.38823 3.67847 3.69072 3.70250 3.72818 3.74154 3.74605 3.76368 3.78642 3.90479 3.91070 3.92396 3.93103 3.93900 3.94842 3.95061 3.96968 5.01029 5.01409 5.01991 5.03100 5.03929 5.04955 5.06321 5.08013 5.34706 5.38470 5.40750 5.43089 5.46172 5.46681 5.49790 5.51741 5.64530 5.65950 5.66556 5.68425 5.69086 5.70307 5.76191 5.76836 49.88696 49.88935 49.90458 49.92040 49.93083 49.93371 49.94784 49.98945 1-A. -1.8635 -1.9873 3.0416 4.0833 -58.4676 -51.0675 -59.5302 -1.6366 11.9300 11.3627 -2.1125 5.2876 -3.1751 -1.6366 11.9300 11.3627 -24.1511 -32.5452 23.4893 3.7049 -44.5269 8.5144 -7.9307 29.2083 7.3204 0.7219 -1402.5066 -590.3685 -499.8419 76.5791 105.8996 -39.6818 61.9139 28.2670 52.7996 -249.0493 -237.4120 -181.2188 46.4703 31.8174 -15.1598 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:2.1106,1.2616,2.3953;1.8742,1.6976,1.5481;2.9556,.8265,2.2281;-2.3002,-2.671,-.1705;-2.5015,.2085,-2.5154;-1.3843,1.3636,.5883;-1.0012,.6467,1.1402;-.0116,-.5692,2.0904;.7475,.0182,2.2869;-1.6198,.93,-.2562;.2988,-1.1144,1.3395;-1.7644,-2.5718,-.9671;-.8423,-2.4648,-.6449;-1.8251,.026,-1.8522;-1.9301,-.9197,-1.5963;1.1222,2.2864,.0199;1.1713,3.221,-.2161;.1712,2.0996,.2162;.9768,.2135,-1.9031;1.1416,.974,-1.3115;.0069,.2187,-2.0318;.8116,-1.9354,-.2116;1.5652,-2.5355,-.2647;.9947,-1.1937,-.8383; 0.000000 0.981695 0.000000 0.965038 1.546159 0.000000 6.442247 6.282020 6.753405 0.000000 6.818707 6.154383 7.256904 3.718968 0.000000 3.935702 3.413356 4.670352 4.206181 3.495002 0.000000 3.411162 3.088486 4.107519 3.796381 3.975768 0.982500 0.000000 2.819242 2.998152 3.281911 3.842751 5.293213 2.806487 1.833197 0.000000 1.848180 2.153157 2.352131 4.749588 5.801268 3.039762 2.183543 0.979693 0.000000 4.588651 4.006602 5.207342 3.665660 2.530161 0.978094 1.553399 3.215668 3.592079 0.000000 3.168993 3.230035 3.408114 3.384902 4.944915 3.088323 2.198048 0.978538 1.543296 3.225964 0.000000 6.404310 6.147624 6.635927 0.965218 3.266577 4.248593 3.922015 4.053529 4.858609 3.576081 3.420668 0.000000 5.643386 5.432721 5.788843 1.546897 3.660397 4.058417 3.590747 3.430038 4.157892 3.504259 2.657687 0.982563 0.000000 5.920870 5.295379 6.335949 3.213622 0.964760 2.817666 3.165238 4.380296 4.873442 1.845627 3.999766 2.745032 2.937237 0.000000 6.084223 5.586657 6.445576 2.288409 1.563391 3.206826 3.287161 4.170795 4.809240 2.305090 3.691191 1.775540 2.115602 0.985319 0.000000 2.769404 1.802110 3.220090 6.026995 4.886370 2.730800 2.907310 3.705004 3.228765 3.071556 3.739670 5.736584 5.184154 4.159408 4.712547 0.000000 3.397157 2.434543 3.858912 6.838737 5.277428 3.260127 3.631291 4.591807 4.086918 3.611162 4.687941 6.537418 6.047019 4.675796 5.354357 0.965112 0.000000 3.035104 2.199076 3.663537 5.386564 4.263896 1.760590 2.083027 3.266252 2.992057 2.190560 3.407034 5.193052 4.754158 3.544418 4.100810 0.988876 1.563580 0.000000 4.567296 3.862501 4.621536 4.696873 3.531781 3.620030 3.655431 4.187815 4.200880 3.157145 3.568958 4.018384 3.473551 2.808586 3.135014 2.831320 3.453793 2.949216 0.000000 3.842091 3.039326 3.980083 5.141368 3.912507 3.184528 3.272566 3.909509 3.744020 2.956452 3.478434 4.597347 4.025637 3.161062 3.619777 1.869624 2.499893 2.131312 0.977547 0.000000 5.011142 4.299932 5.216379 4.139674 2.554634 3.179751 3.355740 4.196813 4.386311 2.510841 3.636964 3.472338 3.137767 1.850806 2.288562 3.119108 3.696773 2.935646 0.978393 1.541714 0.000000 4.324803 4.174283 4.263463 3.197800 4.569514 4.042902 3.432368 2.800635 3.172286 3.758158 1.828353 2.758848 1.789808 3.672926 3.235097 4.239573 5.168882 4.107814 2.739723 3.127809 2.932628 0.000000 4.668049 4.615300 4.410243 3.868949 5.397573 4.962882 4.322852 3.449543 3.701467 4.706772 2.489314 3.403074 2.438425 4.536014 4.074475 4.850605 5.770108 4.864005 3.253846 3.686701 3.624391 0.964843 0.000000 4.210608 3.850708 4.162790 3.672136 4.123450 3.772867 3.359366 3.159070 3.361039 3.418222 2.287586 3.086760 2.242274 3.235269 3.033871 3.586667 4.461784 3.554693 1.764793 2.223635 2.096440 0.988059 1.566777 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:3.3003,.8991,.0273;2.9437,.0049,.2195;3.4319,1.3093,.8909;-3.0098,1.4886,-1.129;-2.7464,-2.1857,-.6179;.3355,-.985,-1.7473;.4427,-.0207,-1.5925;.827,1.6933,-1.0681;1.7212,1.5139,-.7104;-.5345,-1.2054,-1.3585;.2565,1.728,-.2738;-3.0951,1.0443,-.2764;-2.321,1.3452,.2486;-2.0915,-1.507,-.4145;-2.5673,-.6443,-.4276;1.9965,-1.5224,.3525;2.4449,-2.3762,.3127;1.4521,-1.4563,-.4704;-.4041,-1.1047,1.7943;.476,-1.3033,1.4181;-1.0295,-1.3859,1.0964;-.8145,1.5372,1.1957;-.7684,2.1245,1.9598;-.6248,.6257,1.5265; 1.1988210 0.7064717 0.6259492 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= 2.16D-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 -7.33165903e-01 -7.81851686e-01 1.19664837e+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 -0.001477734 0.000532489 0.002431122 -0.001156688 0.001369402 -0.002629192 0.003566215 -0.001865079 0.000244984 -0.001618540 -0.000399786 0.002163692 -0.001714847 0.000777867 -0.001616433 -0.001062209 0.001916473 0.001397620 0.000557799 -0.001826323 0.001538700 -0.002938743 0.000294668 0.001742393 0.001271374 0.001470953 0.001079821 -0.000929627 -0.001175689 -0.003073853 0.001163074 -0.002632734 -0.003354529 -0.000981991 -0.000953340 -0.000937605 0.002204664 0.000182703 0.000643025 0.001876702 0.001871860 0.000308349 -0.000427072 -0.001426423 -0.000189911 0.001578602 -0.001539420 0.000229367 0.000615256 0.002942092 -0.000865984 -0.000544110 0.000229550 0.000086866 0.001616383 -0.000942265 -0.001338313 0.000690607 0.002571373 0.001795247 -0.003022715 -0.000024851 -0.000483727 -0.001801994 -0.000218729 0.001743490 0.001968391 -0.001777566 0.000000304 0.000567204 0.000622774 -0.000915434 0.003566215 0.001587563 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.844999292587 -611.845000816796 -0.000001524209 -611.845000821637 -0.000000004841 -611.845000832841 -0.000000011203 -611.845000833569 -0.000000000728 -611.845000833582 -0.000000000014 -611.845000834 6 6.097362011976e+02 -2.434912695004e+03 7.191052867122e+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) PT17961.600S Thu May 4 16:16:02 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 -0.701933 0.390619 0.307725 0.307365 0.354797 -0.759415 0.383906 -0.785635 0.399735 0.387165 0.384282 -0.696453 0.401468 -0.783025 0.415578 -0.762195 0.336222 0.413142 -0.713550 0.379311 0.362418 -0.758027 0.348800 0.387701 -0.00000 -19.13038 -19.12939 -19.12902 -19.12531 -19.12288 -19.11662 -19.11319 -19.11137 -1.02903 -1.02205 -1.01731 -1.01036 -1.00756 -1.00391 -0.99562 -0.98970 -0.54825 -0.54281 -0.53735 -0.53056 -0.52844 -0.52342 -0.52114 -0.51865 -0.43694 -0.42750 -0.41304 -0.40681 -0.39653 -0.39132 -0.38575 -0.37093 -0.33037 -0.32796 -0.32676 -0.32506 -0.32113 -0.32028 -0.31756 -0.31143 0.00613 0.03748 0.04969 0.06401 0.07408 0.08129 0.10239 0.10939 0.11149 0.12098 0.13497 0.14232 0.14515 0.15459 0.16202 0.16399 0.16558 0.17228 0.18707 0.19373 0.19544 0.20964 0.21810 0.22192 0.22445 0.22940 0.23135 0.24581 0.25074 0.25859 0.26283 0.26722 0.27156 0.27485 0.27859 0.28150 0.28353 0.28753 0.28945 0.32238 0.34710 0.37443 0.38899 0.43086 0.45771 0.46297 0.47158 0.50110 0.50796 0.51908 0.52809 0.53907 0.55055 0.56180 0.57454 0.57466 0.58568 0.60429 0.61503 0.63176 0.64343 0.65488 0.67567 0.67788 0.91022 0.94430 0.94758 0.95641 0.96980 0.98345 1.00053 1.01291 1.02189 1.03105 1.03556 1.05170 1.05530 1.05871 1.06206 1.07355 1.08377 1.08787 1.09032 1.10070 1.11350 1.12172 1.12883 1.13790 1.22861 1.24389 1.25982 1.27140 1.27383 1.28958 1.29456 1.31330 1.32650 1.33781 1.34856 1.37033 1.37688 1.38625 1.39781 1.41424 1.42352 1.44275 1.47255 1.48474 1.49517 1.51095 1.52664 1.56536 1.58655 1.59101 1.60624 1.61941 1.64117 1.65250 1.68058 1.70591 1.72094 1.74678 1.75100 1.76770 1.77106 1.80519 1.81619 1.85090 2.01954 2.02338 2.03818 2.04798 2.06385 2.18376 2.24216 2.26156 2.29029 2.31399 2.34775 2.34997 2.36597 2.38309 2.43483 2.45675 2.53118 2.56166 2.56595 2.58681 2.60097 2.67651 2.68010 2.71109 2.71355 2.73383 2.73779 2.77061 2.77153 2.77781 2.82301 2.87401 3.06337 3.06637 3.08177 3.08691 3.09372 3.11282 3.11424 3.12508 3.13673 3.14983 3.15738 3.16716 3.17275 3.18907 3.20199 3.20734 3.30731 3.31099 3.31344 3.31864 3.32863 3.34724 3.35846 3.37025 3.68195 3.69441 3.70427 3.71613 3.72531 3.73904 3.75485 3.77416 3.90194 3.90644 3.92311 3.92500 3.93185 3.93724 3.94147 3.95131 5.00496 5.00831 5.01244 5.02248 5.04286 5.05198 5.06234 5.06944 5.33566 5.37030 5.39312 5.42808 5.44952 5.45622 5.48002 5.49924 5.63870 5.64904 5.65352 5.66846 5.68093 5.70097 5.74048 5.76620 49.87835 49.87933 49.89827 49.91456 49.92572 49.93333 49.94159 49.97964 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 -0.715691 0.394744 0.312799 0.314171 0.356790 -0.762784 0.380868 -0.791984 0.399546 0.387335 0.390690 -0.713299 0.398422 -0.770048 0.413143 -0.741289 0.338719 0.397163 -0.714631 0.373177 0.360903 -0.723654 0.342570 0.372340 -0.00000 -6.16223922e-01 -5.48295394e-01 1.32360574e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5663 -1.3936 3.3643 3.9641 -54.5849 -45.5242 -62.6018 -2.7649 15.0628 9.9389 -0.3480 8.7128 -8.3648 -2.7649 15.0628 9.9389 -6.5905 -25.7537 17.0662 -5.1288 -38.9446 5.2599 -8.1708 27.6620 16.8770 6.5044 -1481.8727 -551.3034 -493.5584 39.7578 149.8488 -32.1892 58.9308 34.4746 42.5336 -217.8968 -249.0452 -179.0339 24.4760 45.7880 -15.8360 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8450008 8.627E-9 1.565E-5 8.3877682,4.9192399,-13.307008,-0.4092086,6.6208304,-6.6914341 C01 [X(H16O8)] 0.5838662 -0.2420453 -1.4257652 0.000017900 0.000022958 0.000012311 -0.000011948 -0.000013448 -0.000006379 -0.000009255 -0.000014790 0.000003421 -0.000008140 -0.000007229 0.000001368 -0.000008061 0.000008485 0.000012708 -0.000003156 0.000012566 -0.000024779 -0.000000144 -0.000008317 0.000003385 -0.000000033 0.000003285 0.000011871 -0.000011320 -0.000003171 -0.000011791 -0.000018179 0.000009368 -0.000001316 -0.000009916 0.000010904 0.000005734 -0.000020996 -0.000023178 0.000024797 -0.000020226 0.000034939 -0.000010062 0.000014318 -0.000022909 -0.000016179 0.000038247 0.000036830 -0.000015891 0.000031530 -0.000019438 0.000018608 0.000003355 -0.000003408 -0.000011098 0.000013226 0.000014256 -0.000020235 0.000008397 -0.000018752 -0.000008981 -0.000004885 0.000017227 0.000003533 0.000018305 0.000001576 -0.000000227 -0.000004607 -0.000006600 -0.000014068 -0.000007925 -0.000004623 0.000008624 -0.000006486 -0.000026532 0.000034648 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:2.1106,1.2616,2.3953;1.8742,1.6976,1.5481;2.9556,.8265,2.2281;-2.3002,-2.671,-.1705;-2.5015,.2085,-2.5154;-1.3843,1.3636,.5883;-1.0012,.6467,1.1402;-.0116,-.5692,2.0904;.7475,.0182,2.2869;-1.6198,.93,-.2562;.2988,-1.1144,1.3395;-1.7644,-2.5718,-.9671;-.8423,-2.4648,-.6449;-1.8251,.026,-1.8522;-1.9301,-.9197,-1.5963;1.1222,2.2864,.0199;1.1713,3.221,-.2161;.1712,2.0996,.2162;.9768,.2135,-1.9031;1.1416,.974,-1.3115;.0069,.2187,-2.0318;.8116,-1.9354,-.2116;1.5652,-2.5355,-.2647;.9947,-1.1937,-.8383; Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 8h2O-solo CONF12 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:2.1106,1.2616,2.3953;1.8742,1.6976,1.5481;2.9556,.8265,2.2281;-2.3002,-2.671,-.1705;-2.5015,.2085,-2.5154;-1.3843,1.3636,.5883;-1.0012,.6467,1.1402;-.0116,-.5692,2.0904;.7475,.0182,2.2869;-1.6198,.93,-.2562;.2988,-1.1144,1.3395;-1.7644,-2.5718,-.9671;-.8423,-2.4648,-.6449;-1.8251,.026,-1.8522;-1.9301,-.9197,-1.5963;1.1222,2.2864,.0199;1.1713,3.221,-.2161;.1712,2.0996,.2162;.9768,.2135,-1.9031;1.1416,.974,-1.3115;.0069,.2187,-2.0318;.8116,-1.9354,-.2116;1.5652,-2.5355,-.2647;.9947,-1.1937,-.8383; Optimization 8h2O-solo CONF12 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/CONF12/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 4 5 6 6 6 7 8 8 10 11 12 12 13 14 14 16 16 16 19 19 19 22 22 2 3 9 16 12 14 7 10 18 8 9 11 14 22 13 15 22 15 21 17 18 20 20 21 24 23 24 0.9817 0.965 1.8482 1.8021 0.9652 0.9648 0.9825 0.9781 1.7606 1.8332 0.9797 0.9785 1.8456 1.8284 0.9826 1.7755 1.7898 0.9853 1.8508 0.9651 0.9889 1.8696 0.9775 0.9784 1.7648 0.9648 0.9881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 7 7 10 7 7 9 4 4 13 5 5 5 10 10 15 2 2 2 17 17 18 20 20 21 14 11 11 11 13 13 23 1 1 1 6 6 6 8 8 8 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 21 22 22 22 22 22 22 3 9 9 10 18 18 9 11 11 13 15 15 10 15 21 15 21 21 17 18 20 18 20 20 21 24 24 19 13 23 24 23 24 24 105.1625 94.0549 109.4101 104.8037 94.543 102.4451 97.156 98.2251 104.018 105.1531 109.6505 95.8858 125.4334 106.5821 127.4177 104.9169 85.5716 103.3344 120.166 99.8622 111.7261 106.292 120.333 91.0711 104.0393 104.6813 95.3722 165.4462 94.5309 123.0257 104.6521 121.6361 103.8744 106.691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 6 1 6 8 12 12 6 16 19 1 6 1 6 8 12 12 6 16 19 2 7 9 10 11 13 15 18 20 24 2 7 9 10 11 13 15 18 20 24 16 8 8 14 22 22 14 16 19 22 16 8 8 14 22 22 14 16 19 22 4 2 6 4 2 6 1 9 4 1 4 2 6 4 2 6 1 9 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.6161 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.6915 171.6463 178.5965 175.6638 171.1705 168.0868 169.3151 167.4175 180.0528 175.5129 182.931 175.4179 188.8004 187.2024 187.9881 175.2232 170.918 177.7654 168.3285 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 3 3 3 3 3 9 9 9 10 10 18 18 7 7 7 18 18 18 7 7 7 10 10 10 7 7 7 9 9 9 4 4 4 13 13 13 4 4 4 15 15 15 5 10 15 2 2 17 17 18 18 20 24 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 19 19 8 8 8 8 16 16 16 16 16 16 8 8 8 8 14 14 14 14 14 14 16 16 16 16 16 16 22 22 22 22 22 22 14 14 14 14 14 14 22 22 22 22 22 22 21 21 21 19 19 19 19 19 19 21 21 22 22 22 22 22 22 7 11 7 11 17 18 20 17 18 20 9 11 9 11 5 15 21 5 15 21 2 17 20 2 17 20 13 23 24 13 23 24 5 10 21 5 10 21 11 23 24 11 23 24 19 19 19 21 24 21 24 21 24 14 14 11 13 23 11 13 23 -29.2115 69.5861 -135.7191 -36.9215 -102.2814 143.7719 50.4235 148.4362 34.4896 -58.8589 129.1401 24.4009 26.705 -78.0342 150.7704 25.8172 -76.2379 -112.6972 122.3497 20.2946 -28.0963 -155.1832 83.3342 -133.2488 99.6643 -21.8183 -64.2827 161.6545 40.8625 -162.4157 63.5215 -57.2705 -93.4663 43.6998 130.3249 159.7919 -63.042 23.5831 -28.2872 107.5366 -133.9818 81.8625 -142.3136 -23.832 -173.5281 54.1806 -50.1187 121.1228 24.2195 -85.7787 177.318 21.72 -75.1833 -79.2122 27.4013 25.0773 121.2783 -108.7876 -79.8097 16.3913 146.3254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00064 0.00092 0.00112 0.00133 0.00172 0.00189 0.00233 0.00255 0.00319 0.00393 0.00442 0.00470 0.00501 0.00517 0.00530 0.00611 0.00651 0.00756 0.00820 0.00839 0.00900 0.00929 0.01015 0.01044 0.01071 0.01143 0.01149 0.01200 0.01216 0.01252 0.01291 0.01354 0.01391 0.01472 0.01487 0.01563 0.01673 0.01819 0.01865 0.01916 0.01994 0.03521 0.04111 0.04215 0.04536 0.05023 0.05281 0.05493 0.06165 0.35810 0.37939 0.40230 0.42682 0.43290 0.44142 0.44440 0.45155 0.45770 0.45921 0.47674 0.52604 0.52662 0.52675 0.52790 0.52848 Angle between quadratic step and forces= 59.39 degrees. 1 2 3 0.00112032 0.00000333 0.00000000 0.00000412 0.00000194 0.00000194 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 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 1.85513 1.82366 3.49255 3.40550 1.82400 1.82313 1.85666 1.84833 3.32703 3.46424 1.85135 1.84917 3.48773 3.45509 1.85677 3.35528 3.38225 1.86198 3.49752 1.82380 1.86870 3.53308 1.84730 1.84889 3.33497 1.82329 1.86716 1.83543 1.64157 1.90957 1.82917 1.65009 1.78800 1.69569 1.71435 1.81546 1.83527 1.91376 1.67352 2.18923 1.86021 2.22386 1.83115 1.49351 1.80353 2.09729 1.74292 1.94999 1.85515 2.10021 1.58949 1.81583 1.82703 1.66456 2.88758 1.64987 2.14720 1.82652 2.12295 1.81295 1.86211 2.94291 2.97913 2.99579 3.11710 3.06591 2.98749 2.93367 2.95511 2.92199 3.14251 3.06328 3.19275 3.06162 3.29519 3.26730 3.28101 3.05822 2.98308 3.10259 2.93789 -0.50984 1.21451 -2.36874 -0.64440 -1.78515 2.50929 0.88006 2.59070 0.60196 -1.02728 2.25392 0.42588 0.46609 -1.36195 2.63144 0.45059 -1.33060 -1.96694 2.13540 0.35421 -0.49037 -2.70846 1.45446 -2.32563 1.73947 -0.38080 -1.12195 2.82140 0.71319 -2.83469 1.10866 -0.99956 -1.63129 0.76271 2.27460 2.78889 -1.10029 0.41160 -0.49371 1.87687 -2.33842 1.42877 -2.48384 -0.41595 -3.02864 0.94563 -0.87474 2.11399 0.42271 -1.49712 3.09478 0.37909 -1.31220 -1.38251 0.47824 0.43768 2.11671 -1.89870 -1.39294 0.28608 2.55386 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00000 0.00108 -0.00078 -0.00001 0.00000 -0.00001 0.00007 0.00073 0.00073 -0.00005 -0.00003 -0.00055 0.00054 -0.00001 0.00134 -0.00031 -0.00015 0.00128 0.00001 -0.00004 -0.00094 0.00008 -0.00013 0.00115 0.00000 -0.00013 -0.00006 -0.00125 -0.00255 -0.00003 -0.00016 0.00035 0.00019 -0.00048 0.00002 0.00006 0.00197 -0.00213 -0.00533 -0.00013 0.00478 -0.00084 0.00077 0.00091 0.00084 0.00091 0.00033 -0.00011 -0.00158 -0.00008 -0.00010 0.00012 -0.00028 -0.00149 -0.00006 -0.00012 -0.00040 -0.00020 0.00101 -0.00008 0.00090 -0.00032 0.00064 0.00056 0.00019 0.00119 0.00094 -0.00044 0.00016 0.00039 0.00030 0.00022 0.00007 0.00062 -0.00003 -0.00044 0.00026 0.00021 0.00084 0.00029 0.00044 0.00008 0.00125 0.00089 -0.00244 -0.00347 -0.00389 0.00053 -0.00049 -0.00092 -0.00021 -0.00019 -0.00046 -0.00044 -0.00493 0.00042 -0.00069 -0.00511 0.00024 -0.00088 0.00056 -0.00084 0.00087 0.00061 -0.00078 0.00092 0.00026 0.00074 0.00124 0.00016 0.00064 0.00114 0.00648 -0.00136 -0.00036 0.00686 -0.00098 0.00002 -0.00107 -0.00159 -0.00086 0.00056 0.00005 0.00077 -0.00461 -0.00076 -0.00006 0.00099 0.00124 0.00026 0.00051 -0.00002 0.00023 0.00069 0.00072 -0.00160 -0.00146 -0.00119 -0.00146 -0.00133 -0.00105 0.00003 0.00000 0.00108 -0.00078 -0.00001 0.00000 -0.00001 0.00007 0.00073 0.00073 -0.00005 -0.00003 -0.00055 0.00054 -0.00001 0.00134 -0.00031 -0.00015 0.00128 0.00001 -0.00004 -0.00094 0.00008 -0.00013 0.00115 0.00000 -0.00013 -0.00006 -0.00125 -0.00255 -0.00003 -0.00016 0.00035 0.00019 -0.00048 0.00002 0.00006 0.00197 -0.00213 -0.00533 -0.00015 0.00478 -0.00084 0.00077 0.00091 0.00083 0.00091 0.00033 -0.00011 -0.00158 -0.00008 -0.00010 0.00012 -0.00028 -0.00149 -0.00006 -0.00012 -0.00040 -0.00020 0.00101 -0.00008 0.00090 -0.00032 0.00064 0.00056 0.00019 0.00119 0.00094 -0.00044 0.00016 0.00039 0.00030 0.00021 0.00007 0.00062 -0.00003 -0.00044 0.00026 0.00021 0.00084 0.00029 0.00044 0.00008 0.00125 0.00089 -0.00244 -0.00347 -0.00389 0.00053 -0.00049 -0.00092 -0.00021 -0.00019 -0.00046 -0.00044 -0.00492 0.00042 -0.00069 -0.00511 0.00023 -0.00088 0.00056 -0.00084 0.00087 0.00061 -0.00078 0.00093 0.00026 0.00074 0.00124 0.00016 0.00064 0.00114 0.00648 -0.00136 -0.00036 0.00686 -0.00098 0.00002 -0.00107 -0.00159 -0.00086 0.00056 0.00005 0.00077 -0.00461 -0.00076 -0.00006 0.00099 0.00124 0.00026 0.00051 -0.00002 0.00023 0.00069 0.00072 -0.00160 -0.00146 -0.00119 -0.00146 -0.00133 -0.00105 1.85516 1.82366 3.49364 3.40471 1.82399 1.82313 1.85665 1.84840 3.32776 3.46497 1.85130 1.84914 3.48718 3.45562 1.85676 3.35663 3.38194 1.86183 3.49879 1.82381 1.86866 3.53214 1.84737 1.84876 3.33612 1.82329 1.86703 1.83537 1.64031 1.90701 1.82914 1.64992 1.78835 1.69588 1.71387 1.81548 1.83533 1.91573 1.67139 2.18390 1.86006 2.22864 1.83031 1.49428 1.80443 2.09813 1.74383 1.95032 1.85503 2.09863 1.58941 1.81573 1.82716 1.66428 2.88609 1.64982 2.14709 1.82612 2.12275 1.81396 1.86203 2.94381 2.97881 2.99643 3.11766 3.06610 2.98867 2.93461 2.95467 2.92215 3.14291 3.06358 3.19296 3.06168 3.29580 3.26727 3.28057 3.05848 2.98329 3.10343 2.93817 -0.50940 1.21459 -2.36750 -0.64351 -1.78759 2.50583 0.87616 2.59123 0.60146 -1.02820 2.25371 0.42568 0.46563 -1.36239 2.62651 0.45101 -1.33129 -1.97204 2.13564 0.35333 -0.48982 -2.70929 1.45532 -2.32502 1.73869 -0.37988 -1.12169 2.82214 0.71442 -2.83453 1.10930 -0.99842 -1.62482 0.76135 2.27424 2.79575 -1.10127 0.41162 -0.49478 1.87528 -2.33929 1.42933 -2.48380 -0.41518 -3.03325 0.94487 -0.87479 2.11498 0.42395 -1.49686 3.09529 0.37907 -1.31197 -1.38183 0.47896 0.43609 2.11524 -1.89989 -1.39440 0.28476 2.55281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.006233 0.001121 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.766289e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 494.2393119587 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) -0.0223342400 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981695 0.000000 0.965038 1.546159 0.000000 6.442247 6.282020 6.753405 0.000000 6.818707 6.154383 7.256904 3.718968 0.000000 3.935702 3.413356 4.670352 4.206181 3.495002 0.000000 3.411162 3.088486 4.107519 3.796381 3.975768 0.982500 0.000000 2.819242 2.998152 3.281911 3.842751 5.293213 2.806487 1.833197 0.000000 1.848180 2.153157 2.352131 4.749588 5.801268 3.039762 2.183543 0.979693 0.000000 4.588651 4.006602 5.207342 3.665660 2.530161 0.978094 1.553399 3.215668 3.592079 0.000000 3.168993 3.230035 3.408114 3.384902 4.944915 3.088323 2.198048 0.978538 1.543296 3.225964 0.000000 6.404310 6.147624 6.635927 0.965218 3.266577 4.248593 3.922015 4.053529 4.858609 3.576081 3.420668 0.000000 5.643386 5.432721 5.788843 1.546897 3.660397 4.058417 3.590747 3.430038 4.157892 3.504259 2.657687 0.982563 0.000000 5.920870 5.295379 6.335949 3.213622 0.964760 2.817666 3.165238 4.380296 4.873442 1.845627 3.999766 2.745032 2.937237 0.000000 6.084223 5.586657 6.445576 2.288409 1.563391 3.206826 3.287161 4.170795 4.809240 2.305090 3.691191 1.775540 2.115602 0.985319 0.000000 2.769404 1.802110 3.220090 6.026995 4.886370 2.730800 2.907310 3.705004 3.228765 3.071556 3.739670 5.736584 5.184154 4.159408 4.712547 0.000000 3.397157 2.434543 3.858912 6.838737 5.277428 3.260127 3.631291 4.591807 4.086918 3.611162 4.687941 6.537418 6.047019 4.675796 5.354357 0.965112 0.000000 3.035104 2.199076 3.663537 5.386564 4.263896 1.760590 2.083027 3.266252 2.992057 2.190560 3.407034 5.193052 4.754158 3.544418 4.100810 0.988876 1.563580 0.000000 4.567296 3.862501 4.621536 4.696873 3.531781 3.620030 3.655431 4.187815 4.200880 3.157145 3.568958 4.018384 3.473551 2.808586 3.135014 2.831320 3.453793 2.949216 0.000000 3.842091 3.039326 3.980083 5.141368 3.912507 3.184528 3.272566 3.909509 3.744020 2.956452 3.478434 4.597347 4.025637 3.161062 3.619777 1.869624 2.499893 2.131312 0.977547 0.000000 5.011142 4.299932 5.216379 4.139674 2.554634 3.179751 3.355740 4.196813 4.386311 2.510841 3.636964 3.472338 3.137767 1.850806 2.288562 3.119108 3.696773 2.935646 0.978393 1.541714 0.000000 4.324803 4.174283 4.263463 3.197800 4.569514 4.042902 3.432368 2.800635 3.172286 3.758158 1.828353 2.758848 1.789808 3.672926 3.235097 4.239573 5.168882 4.107814 2.739723 3.127809 2.932628 0.000000 4.668049 4.615300 4.410243 3.868949 5.397573 4.962882 4.322852 3.449543 3.701467 4.706772 2.489314 3.403074 2.438425 4.536014 4.074475 4.850605 5.770108 4.864005 3.253846 3.686701 3.624391 0.964843 0.000000 4.210608 3.850708 4.162790 3.672136 4.123450 3.772867 3.359366 3.159070 3.361039 3.418222 2.287586 3.086760 2.242274 3.235269 3.033871 3.586667 4.461784 3.554693 1.764793 2.223635 2.096440 0.988059 1.566777 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:3.3003,.8991,.0273;2.9437,.0049,.2195;3.4319,1.3093,.8909;-3.0098,1.4886,-1.129;-2.7464,-2.1857,-.6179;.3355,-.985,-1.7473;.4427,-.0207,-1.5925;.827,1.6933,-1.0681;1.7212,1.5139,-.7104;-.5345,-1.2054,-1.3585;.2565,1.728,-.2738;-3.0951,1.0443,-.2764;-2.321,1.3452,.2486;-2.0915,-1.507,-.4145;-2.5673,-.6443,-.4276;1.9965,-1.5224,.3525;2.4449,-2.3762,.3127;1.4521,-1.4563,-.4704;-.4041,-1.1047,1.7943;.476,-1.3033,1.4181;-1.0295,-1.3859,1.0964;-.8145,1.5372,1.1957;-.7684,2.1245,1.9598;-.6248,.6257,1.5265; 1.1988210 0.7064717 0.6259492 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= 2.16D-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 -611.845000833584 -611.845000834 1 6.097362005929e+02 -2.434912691076e+03 7.191052833882e+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. 7307 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700369279. 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= 3.45D+01 1.31D+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= 1.46D+00 1.63D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.24D-02 1.18D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 3.51D-05 5.56D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 4.48D-08 2.30D-05. 42 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 4.37D-11 6.67D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 3.35D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 405 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.827 0.056 89.548 2.445 0.191 83.877 82.841 0.328 83.257 2.503 0.683 78.453 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2937.800S Thu May 4 16:22:10 2023 -19.13038 -19.12939 -19.12902 -19.12531 -19.12288 -19.11662 -19.11319 -19.11137 -1.02903 -1.02205 -1.01731 -1.01036 -1.00756 -1.00391 -0.99562 -0.98970 -0.54825 -0.54281 -0.53735 -0.53056 -0.52844 -0.52342 -0.52114 -0.51865 -0.43694 -0.42750 -0.41304 -0.40681 -0.39653 -0.39132 -0.38575 -0.37093 -0.33037 -0.32796 -0.32676 -0.32506 -0.32113 -0.32028 -0.31756 -0.31143 0.00613 0.03748 0.04969 0.06401 0.07408 0.08129 0.10239 0.10939 0.11149 0.12098 0.13497 0.14232 0.14515 0.15459 0.16202 0.16399 0.16558 0.17228 0.18707 0.19373 0.19544 0.20964 0.21810 0.22192 0.22445 0.22940 0.23135 0.24581 0.25074 0.25859 0.26283 0.26722 0.27156 0.27485 0.27859 0.28150 0.28353 0.28753 0.28945 0.32238 0.34710 0.37443 0.38899 0.43086 0.45771 0.46297 0.47158 0.50110 0.50796 0.51908 0.52809 0.53907 0.55055 0.56180 0.57454 0.57466 0.58568 0.60429 0.61503 0.63176 0.64343 0.65488 0.67567 0.67788 0.91022 0.94430 0.94758 0.95641 0.96980 0.98345 1.00053 1.01291 1.02189 1.03105 1.03556 1.05170 1.05530 1.05871 1.06206 1.07355 1.08377 1.08787 1.09032 1.10070 1.11350 1.12172 1.12883 1.13790 1.22861 1.24389 1.25982 1.27140 1.27383 1.28958 1.29456 1.31330 1.32650 1.33781 1.34856 1.37033 1.37688 1.38625 1.39781 1.41424 1.42352 1.44275 1.47255 1.48474 1.49517 1.51095 1.52664 1.56536 1.58655 1.59101 1.60624 1.61941 1.64117 1.65250 1.68058 1.70591 1.72094 1.74678 1.75100 1.76770 1.77106 1.80519 1.81619 1.85090 2.01954 2.02338 2.03818 2.04798 2.06385 2.18376 2.24216 2.26156 2.29029 2.31399 2.34775 2.34997 2.36597 2.38309 2.43483 2.45675 2.53118 2.56166 2.56595 2.58681 2.60097 2.67651 2.68010 2.71109 2.71355 2.73383 2.73779 2.77061 2.77153 2.77781 2.82301 2.87401 3.06337 3.06637 3.08177 3.08691 3.09372 3.11282 3.11424 3.12508 3.13673 3.14983 3.15738 3.16716 3.17275 3.18907 3.20199 3.20734 3.30731 3.31099 3.31344 3.31864 3.32863 3.34724 3.35846 3.37025 3.68195 3.69441 3.70427 3.71613 3.72531 3.73904 3.75485 3.77416 3.90194 3.90644 3.92311 3.92500 3.93185 3.93724 3.94147 3.95131 5.00496 5.00831 5.01244 5.02248 5.04286 5.05198 5.06234 5.06944 5.33566 5.37030 5.39312 5.42808 5.44952 5.45622 5.48002 5.49924 5.63870 5.64904 5.65352 5.66846 5.68093 5.70097 5.74048 5.76620 49.87835 49.87933 49.89827 49.91456 49.92572 49.93333 49.94159 49.97964 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 -0.715691 0.394744 0.312799 0.314171 0.356790 -0.762784 0.380868 -0.791984 0.399546 0.387335 0.390690 -0.713299 0.398422 -0.770048 0.413143 -0.741289 0.338719 0.397163 -0.714631 0.373177 0.360903 -0.723654 0.342570 0.372340 -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 -0.008149 0.005419 -0.001748 -0.000706 -0.000115 -0.005406 0.019448 -0.008744 -0.00000 -6.16224007e-01 -5.48295387e-01 1.32360597e+00 8.98267615e+01 5.58598446e-02 8.95479711e+01 2.44504931e+00 1.91461807e-01 8.38766288e+01 -10.1629 0.0007 0.0011 0.0013 7.1006 11.8849 30.0241 45.1300 52.6742 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 29.7066 45.0335 52.4988 65.0122 71.6965 85.2916 94.0836 170.8692 174.9863 187.5101 196.9288 198.3652 203.4916 208.9858 210.9539 230.3242 238.6563 240.5789 259.3702 263.0060 266.1935 274.1416 282.0849 400.9489 413.1957 429.0667 436.1791 483.3489 508.9614 524.1628 565.8021 609.1075 637.2729 656.2029 712.1850 716.0437 733.7403 746.1216 778.0559 814.3010 854.5712 887.8304 1596.1554 1602.7750 1608.5364 1617.5309 1620.3468 1648.4428 1649.8335 1653.3074 3301.2003 3315.1782 3372.4928 3435.2538 3455.1574 3459.3858 3512.1730 3528.0542 3539.1782 3552.9543 3569.2701 3827.4026 3828.7519 3830.4147 3834.4208 3836.3514 5.6233 5.5452 5.1833 6.2916 7.0853 7.5447 7.0955 3.4079 4.5522 4.8786 5.7148 5.5594 4.8898 5.0661 3.5081 5.0098 4.3985 5.4540 1.0773 1.1498 1.3314 1.3818 1.3260 1.0544 1.0406 1.0746 1.0743 1.0852 1.0312 1.0477 1.0414 1.0496 1.0360 1.0534 1.0472 1.0649 1.0439 1.0410 1.0364 1.0508 1.0270 1.0279 1.0791 1.0754 1.0730 1.0719 1.0700 1.0711 1.0705 1.0676 1.0656 1.0661 1.0656 1.0607 1.0647 1.0634 1.0545 1.0584 1.0772 1.0652 1.0822 1.0671 1.0668 1.0675 1.0673 1.0674 0.0029 0.0066 0.0084 0.0157 0.0215 0.0323 0.0370 0.0586 0.0821 0.1011 0.1306 0.1289 0.1193 0.1304 0.0920 0.1566 0.1476 0.1860 0.0427 0.0469 0.0556 0.0612 0.0622 0.0999 0.1047 0.1166 0.1204 0.1494 0.1574 0.1696 0.1964 0.2294 0.2479 0.2673 0.3129 0.3217 0.3311 0.3415 0.3696 0.4105 0.4419 0.4774 1.6198 1.6276 1.6358 1.6524 1.6552 1.7148 1.7167 1.7194 6.8424 6.9032 7.1407 7.3752 7.4886 7.4981 7.6641 7.7616 7.9495 7.9228 8.1233 9.2101 9.2143 9.2280 9.2453 9.2559 4.4064 3.3954 4.4443 3.9674 1.5842 7.7234 2.8823 12.8862 61.4747 15.6954 18.3587 24.4243 29.1664 20.3543 11.2341 87.6944 43.1317 36.7950 335.2187 161.0228 86.0528 123.8681 133.1569 105.3879 55.8882 69.9578 197.4854 187.8800 99.8870 104.3561 57.7939 79.1031 248.9905 336.6089 678.2171 561.6189 268.0218 173.7928 104.7266 198.7324 55.3221 64.8473 240.7962 179.8883 192.8393 105.9509 13.4923 4.5633 115.1434 152.2365 628.1598 1173.6630 1308.5570 717.6381 1079.9837 1643.4828 570.3357 821.4128 667.5699 453.1657 1209.5106 139.4848 164.5640 92.0042 132.6941 130.2182 0.05 -0.07 0.15 0.03 -0.08 0.09 -0.01 -0.10 0.18 -0.52 -0.01 0.32 0.07 -0.04 -0.04 0.05 0.02 -0.04 0.09 0.01 -0.04 0.16 0.00 -0.06 0.12 -0.03 0.03 0.04 0.06 -0.04 0.09 0.04 -0.11 -0.28 -0.12 0.28 -0.21 -0.07 0.16 0.03 0.02 -0.06 -0.06 -0.03 0.04 0.01 -0.06 -0.02 -0.03 -0.08 -0.01 0.03 -0.04 -0.03 0.01 0.13 -0.07 0.02 0.08 -0.04 0.02 0.08 -0.06 -0.02 0.09 -0.18 0.02 0.12 -0.21 0.01 0.11 -0.15 -0.14 -0.01 0.27 -0.10 -0.07 0.09 -0.33 -0.12 0.35 0.18 -0.12 -0.19 0.04 -0.05 0.24 -0.11 0.03 -0.10 -0.08 0.01 -0.04 -0.02 -0.01 0.00 -0.05 -0.03 0.07 -0.06 0.00 -0.01 -0.07 0.04 -0.04 0.07 -0.01 -0.14 0.03 0.02 -0.10 0.04 -0.03 0.18 0.04 -0.03 0.09 0.01 -0.13 -0.23 0.00 -0.13 -0.29 -0.03 -0.08 -0.20 0.19 0.12 0.02 0.15 0.06 -0.05 0.13 0.08 0.09 -0.03 0.08 -0.01 -0.05 0.10 -0.02 0.06 0.10 0.00 0.18 -0.16 -0.17 0.12 -0.13 -0.13 0.41 -0.21 -0.18 0.01 -0.21 -0.18 0.07 -0.14 0.05 -0.06 0.18 0.03 -0.04 0.16 0.11 0.09 0.12 0.19 0.09 0.02 0.15 -0.04 0.13 0.05 0.09 0.10 0.19 -0.05 -0.13 -0.14 -0.10 -0.07 -0.11 0.03 -0.10 0.08 -0.01 -0.12 0.02 -0.04 -0.02 -0.03 -0.15 -0.08 -0.05 -0.06 0.05 -0.02 0.01 0.09 0.05 0.00 0.09 0.04 0.00 0.03 0.08 -0.16 0.05 -0.01 -0.26 0.05 0.00 -0.11 0.06 0.01 -0.00 0.02 0.10 -0.11 0.06 0.08 -0.13 0.05 0.10 0.09 -0.17 -0.01 -0.01 -0.13 -0.03 -0.13 0.17 -0.02 -0.09 0.17 -0.06 0.13 0.17 -0.16 0.13 0.11 -0.16 -0.11 0.17 0.02 0.14 0.08 -0.15 0.11 -0.11 0.02 0.16 -0.12 -0.04 -0.03 -0.14 0.07 -0.02 -0.14 0.07 -0.20 0.11 0.02 -0.17 0.13 -0.04 -0.18 0.16 0.01 -0.11 -0.11 0.13 -0.11 -0.10 0.09 -0.12 -0.12 0.14 0.23 -0.11 -0.15 0.20 -0.07 -0.18 0.11 -0.10 -0.08 -0.19 -0.12 -0.09 -0.19 -0.11 -0.02 -0.12 -0.08 -0.12 0.07 -0.03 0.16 0.20 -0.07 -0.12 0.14 0.03 -0.14 0.06 0.03 -0.10 -0.13 0.05 -0.02 -0.12 0.00 -0.05 0.13 -0.04 -0.19 -0.09 0.09 0.01 0.17 -0.14 0.11 0.11 -0.04 0.14 0.22 -0.07 -0.16 0.21 -0.07 -0.08 -0.18 -0.10 0.07 -0.20 -0.12 0.11 -0.08 -0.06 0.00 -0.09 0.16 0.06 -0.08 0.11 0.10 -0.05 0.13 0.04 0.07 0.18 0.15 0.04 0.17 0.17 0.03 0.17 0.14 -0.24 -0.10 -0.10 -0.14 -0.12 -0.04 -0.14 -0.08 -0.12 -0.11 0.07 -0.06 0.19 0.11 -0.03 0.16 0.11 0.17 0.13 0.13 0.06 -0.04 0.25 -0.11 -0.07 0.14 -0.09 0.13 0.15 0.14 -0.08 0.12 -0.13 -0.13 0.09 -0.06 -0.09 0.03 -0.08 0.12 0.15 0.06 0.05 0.11 0.02 0.06 -0.25 0.08 0.11 -0.22 -0.11 0.05 -0.09 0.10 0.09 -0.12 0.11 0.09 -0.19 0.13 0.09 -0.06 0.09 -0.04 -0.14 -0.13 -0.01 -0.10 -0.17 0.03 -0.11 -0.09 -0.09 0.01 -0.00 0.01 -0.03 -0.01 -0.11 0.01 0.00 0.13 -0.09 0.02 -0.29 -0.13 -0.08 -0.05 0.04 0.31 -0.10 0.06 0.26 -0.00 0.14 -0.02 -0.01 0.07 -0.04 -0.08 0.01 0.21 0.03 0.21 -0.00 0.13 -0.08 0.02 0.12 -0.05 0.02 -0.24 -0.18 -0.08 -0.16 -0.14 -0.04 0.17 -0.14 0.02 0.17 -0.14 -0.09 0.09 -0.07 0.08 -0.03 0.08 -0.27 -0.01 -0.03 -0.17 -0.02 0.00 -0.24 0.10 0.14 0.02 0.00 0.02 0.12 0.08 0.09 -0.11 -0.02 0.05 -0.02 0.03 0.03 0.01 0.04 0.05 -0.03 0.06 -0.10 -0.05 -0.14 -0.09 0.73 0.14 0.03 -0.17 0.12 0.02 -0.08 0.03 0.03 0.01 0.03 0.03 0.03 0.17 -0.02 -0.16 0.02 0.02 0.00 -0.01 0.02 0.01 -0.01 0.04 0.00 -0.04 -0.03 0.21 -0.04 -0.03 0.17 0.07 -0.07 0.02 0.14 -0.03 -0.01 0.14 -0.06 -0.02 -0.20 -0.04 -0.10 -0.18 -0.06 -0.03 -0.17 0.03 -0.16 0.00 0.02 0.01 0.01 -0.02 0.04 -0.06 -0.01 -0.03 -0.05 -0.08 0.00 -0.07 -0.04 0.11 0.08 -0.02 -0.05 0.10 0.00 -0.00 -0.12 -0.05 0.23 0.07 0.02 -0.07 0.03 0.01 -0.03 -0.04 0.03 0.06 -0.04 0.00 0.04 0.07 -0.02 -0.10 -0.04 -0.03 0.06 0.00 0.06 0.02 0.04 -0.02 0.02 -0.07 -0.06 0.06 -0.05 -0.05 0.07 -0.16 0.09 0.17 -0.34 -0.01 0.48 0.01 0.01 0.05 0.23 0.10 -0.22 0.22 0.08 -0.26 0.17 0.01 -0.13 0.01 -0.14 -0.04 0.05 -0.21 0.00 0.10 -0.18 -0.14 0.07 -0.07 0.04 -0.02 -0.04 0.01 -0.01 -0.06 0.05 0.08 0.02 0.04 -0.04 0.03 -0.01 -0.03 -0.22 -0.06 -0.02 -0.21 -0.24 0.11 0.28 -0.19 0.06 0.13 -0.14 -0.04 -0.13 -0.01 0.07 0.24 -0.23 0.03 0.00 0.02 0.01 -0.02 0.08 -0.02 0.00 0.02 0.00 0.02 0.02 -0.01 0.05 0.02 0.03 0.06 0.13 0.01 -0.06 -0.00 0.05 -0.08 -0.01 0.05 -0.02 -0.05 0.04 -0.05 -0.01 -0.17 0.04 0.16 -0.54 -0.10 0.29 -0.10 0.03 0.06 -0.29 0.03 -0.11 -0.14 -0.01 0.01 -0.17 0.11 -0.17 0.07 -0.02 0.01 -0.03 0.00 -0.10 0.02 0.11 0.02 0.12 0.10 0.09 0.35 -0.21 -0.03 0.30 -0.24 0.13 0.02 0.14 0.01 0.25 0.01 -0.13 0.02 0.01 0.02 0.02 -0.02 0.04 -0.04 -0.02 0.00 -0.03 -0.01 0.02 -0.02 0.08 0.01 0.04 0.11 0.01 -0.01 0.06 -0.01 0.07 -0.07 0.00 0.06 -0.02 -0.03 0.05 -0.06 0.01 -0.11 0.05 0.08 -0.46 -0.04 0.18 -0.07 0.05 0.04 -0.00 -0.10 0.03 -0.09 -0.09 -0.02 -0.06 -0.12 0.04 0.07 -0.12 0.05 0.24 0.15 0.28 -0.06 0.02 0.18 -0.06 0.04 0.08 -0.04 -0.07 -0.05 -0.04 -0.06 -0.04 -0.06 0.05 0.20 -0.03 -0.02 -0.05 0.14 -0.15 0.04 0.11 -0.07 0.06 0.21 0.23 0.11 0.15 0.22 0.09 -0.04 0.12 -0.06 0.05 0.17 -0.13 -0.10 0.13 -0.03 -0.12 0.01 -0.22 -0.09 0.01 -0.14 -0.07 0.07 -0.30 -0.08 -0.07 -0.03 -0.23 -0.15 0.04 -0.08 -0.11 -0.10 -0.03 0.17 -0.05 0.11 0.13 -0.03 0.10 0.14 -0.05 0.16 0.10 0.17 -0.02 0.10 -0.21 -0.09 -0.09 -0.06 -0.00 -0.11 -0.03 0.09 0.05 0.11 0.07 0.04 0.15 -0.08 -0.03 -0.00 0.02 -0.04 0.07 0.20 0.00 0.12 0.26 -0.10 0.12 -0.01 0.03 -0.03 0.05 0.07 -0.01 0.03 -0.15 0.00 -0.13 -0.24 0.08 0.01 -0.16 0.02 -0.05 0.16 0.05 -0.05 0.10 0.08 -0.05 0.03 0.10 -0.13 -0.18 -0.16 -0.42 -0.14 -0.17 -0.09 -0.16 -0.08 -0.19 -0.01 -0.06 -0.16 -0.02 -0.03 -0.00 -0.05 -0.07 -0.19 -0.07 -0.09 0.09 0.03 0.06 -0.10 -0.23 -0.03 -0.04 -0.24 -0.07 0.13 0.15 0.24 0.11 0.00 0.22 -0.10 -0.16 0.04 0.10 -0.00 0.23 -0.09 -0.08 -0.08 -0.12 0.02 -0.12 0.05 0.08 0.00 0.01 0.06 -0.03 0.02 0.09 -0.02 0.23 0.20 0.03 -0.00 -0.08 -0.02 -0.02 -0.01 -0.04 -0.02 -0.00 -0.02 -0.01 0.04 -0.07 0.18 0.02 -0.02 0.50 0.06 -0.07 0.10 0.01 -0.02 0.07 0.19 -0.02 0.18 0.17 0.03 -0.02 0.27 -0.04 -0.09 -0.13 -0.08 0.10 0.07 0.01 -0.09 0.02 -0.00 -0.02 0.01 0.02 0.05 -0.03 -0.04 0.06 0.02 -0.05 -0.08 0.07 0.04 0.07 0.02 -0.03 -0.06 -0.11 -0.07 -0.11 -0.01 -0.06 0.05 0.11 0.02 0.00 0.09 0.00 -0.10 -0.18 0.09 -0.52 -0.40 0.29 -0.05 -0.11 0.06 0.05 -0.06 -0.08 0.04 -0.07 -0.11 0.02 0.02 -0.09 0.05 0.05 0.10 0.11 -0.01 0.15 0.06 0.03 0.02 0.02 0.08 -0.02 0.02 0.06 -0.11 -0.22 0.07 0.02 0.01 0.17 -0.02 0.29 -0.28 -0.06 0.06 -0.08 0.17 0.01 -0.06 0.05 0.08 0.01 -0.02 0.09 0.02 -0.05 0.04 -0.08 0.14 0.10 -0.01 0.00 -0.12 0.22 -0.01 -0.08 0.08 0.01 0.18 -0.20 0.03 0.08 -0.27 -0.01 -0.12 -0.02 -0.16 -0.33 -0.13 -0.11 -0.19 0.03 -0.13 -0.10 0.11 -0.07 -0.09 0.10 -0.06 -0.09 -0.03 -0.02 0.03 -0.08 0.08 0.02 -0.20 0.17 -0.04 -0.15 -0.04 -0.00 -0.07 0.01 -0.01 -0.06 0.05 -0.31 0.09 -0.03 -0.02 -0.01 -0.06 0.13 -0.04 -0.18 -0.15 0.09 -0.10 -0.08 0.07 -0.04 0.03 -0.02 -0.10 0.04 -0.08 -0.16 -0.11 0.10 -0.00 0.09 -0.04 -0.06 -0.10 -0.01 -0.06 -0.09 -0.07 -0.03 0.03 0.01 -0.02 -0.04 -0.03 -0.05 0.17 -0.01 0.12 0.42 0.12 -0.04 0.16 -0.03 0.14 -0.06 0.21 -0.00 -0.03 0.09 0.15 0.00 0.07 -0.01 0.07 -0.18 0.16 -0.01 -0.31 0.26 0.04 -0.25 0.03 0.02 0.03 -0.01 -0.02 0.02 -0.12 -0.21 0.00 0.04 -0.11 -0.07 -0.02 -0.33 0.17 0.23 0.25 -0.04 0.08 0.18 -0.01 -0.04 0.04 0.02 -0.03 0.06 0.05 -0.07 0.18 0.00 -0.07 0.06 -0.07 -0.02 -0.02 -0.19 -0.07 -0.04 -0.14 -0.05 -0.23 0.14 -0.02 -0.16 0.19 -0.06 -0.09 0.02 -0.17 -0.17 -0.03 -0.16 -0.12 0.06 -0.16 0.01 0.16 0.10 -0.04 0.12 0.01 -0.07 0.17 0.17 0.06 -0.15 0.12 0.06 -0.14 0.11 0.07 -0.15 0.13 0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.28 0.08 -0.00 -0.54 0.62 0.24 -0.03 -0.03 0.19 -0.01 0.01 -0.00 -0.04 0.01 0.03 -0.01 0.00 0.02 0.01 -0.04 -0.04 0.00 -0.04 -0.01 0.04 0.03 0.05 0.03 -0.02 -0.03 0.06 0.01 -0.10 0.00 -0.02 0.01 0.04 -0.00 -0.16 0.01 0.00 0.01 -0.04 -0.02 0.04 0.01 -0.00 0.00 0.01 -0.02 0.00 0.01 -0.00 -0.01 0.00 0.02 -0.01 0.02 0.01 -0.01 -0.27 -0.04 0.04 -0.00 0.01 -0.01 -0.03 0.03 0.02 -0.04 0.05 0.09 0.78 -0.20 0.00 -0.24 0.29 0.11 0.05 0.02 -0.23 0.01 -0.00 -0.00 0.03 -0.00 -0.01 0.00 -0.01 -0.03 -0.02 0.09 0.08 0.01 0.02 0.03 -0.07 0.00 -0.09 0.01 -0.02 -0.02 -0.01 0.02 -0.03 -0.01 -0.01 0.04 0.02 0.00 -0.07 -0.03 -0.02 0.00 0.19 0.10 -0.15 -0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.01 -0.04 -0.01 -0.02 -0.01 0.01 0.00 -0.01 0.03 0.08 -0.04 0.04 0.02 -0.03 -0.02 0.00 0.03 0.00 -0.05 0.06 0.04 0.22 -0.02 -0.01 0.07 -0.06 -0.03 -0.14 -0.12 0.81 -0.04 0.00 0.03 -0.07 0.00 0.05 0.01 -0.01 -0.01 0.01 0.03 0.01 -0.06 -0.05 -0.06 0.01 0.03 -0.01 -0.01 0.02 0.00 0.01 -0.03 0.00 0.03 -0.00 -0.11 -0.02 -0.03 -0.01 -0.05 -0.03 0.02 0.27 0.14 -0.23 -0.05 0.01 0.03 0.03 0.01 0.02 0.04 -0.07 0.09 0.06 0.10 -0.05 0.00 -0.01 0.00 -0.13 -0.01 0.01 0.04 0.00 0.02 0.05 0.02 -0.02 -0.12 0.09 -0.00 -0.31 0.17 -0.03 0.04 -0.09 -0.03 0.06 0.05 -0.34 0.03 -0.02 -0.01 0.03 -0.01 -0.01 -0.01 -0.01 0.04 0.02 0.01 -0.05 0.03 -0.00 0.01 0.06 0.03 0.09 -0.01 -0.00 0.01 0.02 -0.02 -0.02 -0.01 0.01 0.04 -0.01 0.01 0.03 -0.10 -0.05 0.04 0.57 0.32 -0.38 -0.03 -0.01 -0.01 0.02 0.00 -0.03 0.01 -0.14 0.02 0.01 -0.04 0.01 0.02 0.03 -0.02 -0.27 -0.05 0.06 0.02 0.01 -0.06 0.02 0.00 -0.01 -0.03 0.02 -0.02 -0.26 0.10 -0.02 -0.07 0.21 0.10 -0.05 0.01 0.07 -0.01 0.01 0.01 -0.00 0.01 -0.02 0.04 0.01 -0.01 0.03 -0.02 -0.02 -0.01 0.01 0.00 0.00 -0.12 -0.03 0.04 -0.01 -0.00 -0.06 0.09 0.09 0.00 -0.02 -0.00 0.05 0.01 -0.03 -0.03 -0.02 0.02 0.17 0.09 -0.12 -0.01 0.01 0.01 0.01 0.00 -0.01 0.01 -0.04 0.01 0.01 0.01 -0.01 -0.12 -0.02 0.02 0.83 0.15 -0.16 -0.02 0.01 0.03 -0.01 -0.04 0.01 0.00 0.09 0.61 0.15 0.60 -0.32 0.00 -0.01 -0.00 -0.02 0.02 -0.00 0.01 -0.01 0.00 -0.08 0.01 -0.07 -0.01 0.01 0.01 -0.01 -0.14 -0.07 0.02 -0.05 0.01 0.04 -0.01 0.04 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.02 0.01 -0.00 0.01 -0.00 -0.02 -0.13 -0.07 -0.17 0.01 0.19 -0.01 -0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.02 -0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 0.01 0.03 0.00 0.03 -0.02 0.38 0.28 0.17 0.24 -0.21 -0.01 -0.00 -0.00 0.00 0.05 -0.00 -0.04 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.06 0.06 -0.01 -0.09 -0.01 -0.02 -0.01 -0.02 -0.09 -0.35 0.29 -0.01 0.02 0.01 -0.23 -0.11 -0.17 -0.00 -0.00 -0.00 0.02 0.01 0.04 0.02 -0.03 -0.02 -0.00 -0.01 -0.01 -0.02 0.00 -0.06 -0.03 0.19 -0.07 0.02 -0.01 0.00 -0.12 0.29 -0.22 0.09 0.12 0.31 -0.00 0.00 -0.00 0.06 -0.03 -0.05 -0.02 -0.05 0.03 0.38 0.27 0.17 -0.10 0.09 0.03 0.00 -0.00 -0.01 -0.07 0.00 0.01 -0.00 -0.01 0.01 -0.02 -0.04 0.04 0.00 -0.08 -0.04 -0.01 0.15 -0.01 -0.02 -0.02 -0.03 -0.26 -0.11 0.39 0.00 0.00 0.00 0.11 0.06 -0.06 0.01 0.01 0.01 -0.09 -0.04 -0.12 -0.05 0.12 0.05 0.00 0.00 0.02 0.00 -0.09 0.07 0.00 -0.11 0.06 0.00 0.04 -0.03 0.09 -0.33 0.25 0.05 -0.09 -0.39 0.01 -0.01 0.00 -0.17 0.09 0.14 0.05 0.14 -0.08 0.08 0.04 0.03 -0.06 0.05 0.04 -0.01 0.02 0.01 0.06 -0.02 0.25 -0.01 -0.00 -0.01 0.03 0.08 -0.07 0.03 -0.04 0.07 0.06 0.06 0.04 -0.00 -0.00 -0.00 -0.07 0.00 0.08 0.01 -0.00 -0.01 0.07 0.03 -0.01 -0.02 -0.01 -0.05 0.27 0.12 0.53 0.20 -0.46 -0.21 -0.00 -0.00 0.02 -0.07 0.07 -0.20 -0.13 -0.03 0.15 -0.00 0.01 -0.01 0.04 -0.09 0.06 -0.02 -0.03 -0.09 -0.01 0.01 0.00 0.00 -0.01 -0.04 0.03 -0.05 0.03 0.10 0.06 0.03 -0.41 0.40 -0.06 -0.00 0.01 0.00 -0.14 0.01 0.08 0.01 0.01 -0.01 0.05 0.00 -0.12 0.01 -0.16 -0.08 0.10 -0.08 0.07 -0.03 -0.01 -0.01 -0.12 0.01 0.12 0.02 -0.04 0.01 0.47 0.22 0.06 0.00 -0.00 0.01 -0.01 -0.01 -0.05 -0.00 0.05 0.01 -0.00 0.00 -0.02 0.00 0.06 -0.04 -0.00 -0.04 0.00 0.02 -0.03 0.01 -0.15 0.26 -0.20 -0.04 0.08 0.31 -0.01 -0.00 0.01 -0.15 0.06 0.03 0.09 0.00 -0.01 0.02 0.05 0.02 0.05 -0.04 -0.04 0.01 -0.00 0.00 0.04 -0.01 0.06 -0.01 -0.00 0.00 0.15 0.14 -0.34 -0.05 0.03 -0.11 0.29 -0.09 0.23 0.00 -0.00 -0.00 -0.03 0.01 0.04 -0.01 0.01 0.01 -0.06 -0.02 0.04 -0.00 -0.00 -0.02 -0.02 -0.01 0.07 -0.12 -0.12 0.05 -0.02 -0.01 0.00 0.21 0.21 0.43 0.40 -0.10 -0.34 -0.01 0.01 -0.01 0.03 -0.04 0.03 -0.14 -0.03 -0.02 0.02 -0.01 -0.01 0.04 0.00 0.08 -0.09 0.14 -0.06 0.01 0.03 0.01 -0.09 0.09 -0.02 -0.00 0.00 0.01 0.11 -0.01 -0.00 0.01 0.00 -0.00 -0.20 -0.09 0.49 -0.05 0.10 -0.04 -0.42 0.09 -0.33 -0.01 -0.00 -0.01 -0.04 0.01 0.03 -0.00 -0.01 0.00 0.09 0.04 0.07 -0.01 -0.00 -0.02 0.07 0.04 0.11 -0.05 -0.15 -0.00 -0.02 -0.00 -0.00 0.14 0.15 0.30 0.27 -0.07 -0.24 0.02 -0.01 0.00 -0.04 0.04 -0.03 -0.01 0.00 0.05 0.00 -0.00 -0.00 -0.08 0.03 0.01 -0.01 0.01 -0.01 0.03 0.06 0.03 -0.12 0.07 0.10 -0.02 -0.01 0.01 0.40 0.01 -0.45 -0.01 -0.00 0.01 0.03 0.14 -0.04 -0.06 0.52 0.21 -0.02 -0.36 0.02 0.00 -0.01 -0.01 -0.09 0.07 0.08 0.01 -0.02 -0.02 0.08 0.02 0.13 0.01 -0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.02 0.01 0.00 -0.00 -0.02 0.06 -0.11 -0.06 -0.14 0.11 0.01 0.02 -0.01 -0.08 -0.04 0.05 -0.14 -0.02 -0.02 -0.01 0.01 0.00 0.24 -0.09 -0.03 0.01 -0.06 0.03 0.02 0.00 0.01 0.05 -0.06 0.04 -0.00 0.01 -0.01 -0.17 0.04 -0.10 0.00 0.01 -0.00 -0.04 -0.26 -0.03 0.24 -0.19 0.41 0.00 -0.09 0.00 0.00 -0.00 0.00 -0.04 0.05 0.04 -0.01 0.01 -0.01 -0.06 -0.01 -0.04 -0.03 -0.02 0.01 0.10 0.05 -0.05 0.24 0.12 -0.15 -0.00 -0.01 0.01 0.07 0.50 -0.10 0.10 -0.16 -0.02 0.02 0.01 -0.01 0.01 -0.03 0.02 -0.33 -0.06 0.03 -0.00 -0.00 -0.00 -0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.02 -0.04 -0.02 -0.10 0.07 0.01 -0.01 0.00 -0.03 0.09 -0.01 -0.04 -0.00 -0.01 0.00 0.03 0.08 -0.03 0.30 -0.04 0.66 0.04 0.05 0.03 -0.01 0.01 0.01 0.05 -0.04 -0.04 -0.01 -0.01 -0.01 0.11 0.05 -0.10 -0.01 0.01 -0.01 -0.07 -0.02 0.07 0.13 0.04 -0.10 -0.01 0.01 -0.00 0.03 -0.37 0.29 0.09 0.15 -0.15 -0.02 -0.00 0.00 -0.00 0.01 -0.01 0.28 0.04 -0.04 0.01 -0.02 -0.01 -0.40 0.15 0.00 -0.08 0.03 -0.02 0.01 -0.00 -0.00 0.02 -0.03 0.02 -0.01 -0.01 -0.03 0.07 -0.06 0.29 0.01 -0.02 -0.00 0.06 0.60 0.18 0.11 -0.13 0.18 -0.10 0.13 -0.09 0.00 -0.00 0.00 -0.01 0.02 0.01 -0.00 0.01 -0.00 -0.02 -0.00 -0.04 0.02 -0.01 0.02 -0.14 -0.08 -0.21 -0.01 0.18 0.05 0.00 -0.01 -0.00 0.01 0.25 -0.13 -0.02 -0.10 0.06 0.01 -0.00 0.00 0.01 0.01 -0.01 -0.15 -0.02 0.04 -0.01 0.00 0.00 0.21 -0.08 0.01 0.01 0.01 -0.00 -0.01 0.02 0.01 -0.06 0.05 -0.00 -0.01 -0.02 -0.01 0.29 -0.05 -0.01 -0.02 -0.02 0.00 0.01 -0.04 -0.08 -0.06 0.28 0.06 0.18 0.73 0.11 -0.00 0.00 -0.00 0.03 -0.05 -0.02 0.00 -0.01 -0.00 0.04 0.01 0.10 -0.01 -0.00 0.01 0.03 0.02 -0.09 -0.01 0.03 0.02 -0.01 -0.02 0.01 0.01 0.31 -0.13 0.00 0.13 -0.06 -0.01 -0.02 -0.00 0.07 0.04 -0.06 0.14 0.02 0.03 0.01 -0.00 -0.00 -0.17 0.06 -0.02 -0.01 -0.01 0.01 0.02 -0.11 -0.04 -0.07 0.06 -0.05 -0.00 0.00 0.02 -0.09 0.05 -0.23 0.00 -0.00 0.01 0.00 0.05 0.03 -0.05 0.02 -0.10 -0.04 -0.14 -0.02 -0.01 0.01 0.02 0.05 -0.03 -0.05 -0.00 -0.02 0.02 0.18 0.07 -0.47 0.00 -0.01 0.01 0.02 -0.00 -0.00 0.04 0.03 -0.02 0.00 -0.03 0.03 0.00 0.30 -0.15 0.01 0.58 -0.24 -0.01 0.01 -0.01 0.03 -0.15 0.11 0.09 -0.01 -0.13 -0.00 -0.00 -0.00 0.07 -0.03 0.01 -0.01 0.01 -0.00 -0.05 0.00 -0.01 0.08 -0.07 -0.06 -0.00 -0.00 -0.00 0.02 -0.02 0.11 0.00 0.00 -0.00 0.01 0.04 0.00 0.02 -0.03 0.02 -0.00 -0.02 -0.00 0.03 -0.02 -0.01 -0.42 0.64 0.26 -0.01 -0.01 -0.01 -0.09 -0.05 0.27 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.02 -0.02 0.01 -0.01 0.01 -0.03 -0.08 -0.03 -0.03 0.42 -0.14 0.01 -0.02 -0.01 -0.12 -0.01 -0.01 -0.04 -0.00 0.05 -0.02 -0.01 0.00 0.57 -0.22 0.07 -0.02 0.07 -0.04 0.02 -0.05 -0.02 -0.02 0.01 0.01 -0.01 -0.01 -0.02 0.32 -0.12 0.48 -0.01 0.02 -0.01 0.04 0.20 -0.02 -0.03 0.06 -0.02 -0.02 -0.30 -0.01 -0.00 0.00 0.01 0.04 -0.05 -0.03 -0.00 -0.00 0.01 0.07 0.03 -0.28 -0.01 0.01 -0.00 0.03 0.04 -0.10 -0.06 -0.01 0.03 0.01 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.06 -0.01 0.00 0.01 -0.00 -0.00 -0.05 0.05 -0.10 -0.02 -0.03 -0.01 -0.01 -0.00 0.15 -0.06 0.02 -0.03 0.02 -0.01 -0.02 0.13 0.05 -0.05 0.07 -0.07 -0.00 -0.00 0.01 -0.10 0.01 0.02 0.00 -0.00 0.00 0.05 0.25 0.02 -0.01 -0.09 -0.07 -0.04 -0.25 -0.02 -0.01 0.00 -0.02 0.15 -0.27 -0.08 0.01 -0.00 -0.02 -0.08 -0.04 0.62 -0.01 -0.01 0.00 0.02 0.01 -0.00 0.20 0.11 -0.13 -0.01 -0.01 0.01 0.00 0.19 -0.06 0.03 0.16 -0.10 -0.02 0.01 0.00 0.01 -0.06 0.06 0.35 0.04 -0.12 -0.01 -0.01 -0.00 0.30 -0.12 0.04 -0.04 0.04 -0.02 -0.00 -0.04 -0.02 0.04 -0.04 0.02 0.00 -0.00 0.03 -0.22 0.08 -0.38 0.00 -0.03 0.01 0.09 0.53 0.06 -0.10 -0.00 -0.20 0.02 0.19 0.01 0.00 -0.00 0.00 -0.06 0.11 0.03 -0.00 0.00 0.01 0.01 0.01 -0.21 -0.02 -0.01 -0.00 0.06 0.03 0.13 0.32 0.10 -0.21 -0.00 0.01 -0.00 0.02 -0.14 0.11 0.05 -0.17 0.02 0.00 -0.01 0.00 -0.01 0.05 -0.04 -0.06 -0.00 0.05 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.07 -0.04 0.06 -0.06 0.05 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 0.00 0.01 -0.02 -0.03 0.00 -0.01 -0.00 -0.01 -0.14 0.00 0.01 -0.00 0.00 -0.16 0.27 0.09 -0.01 0.01 0.00 -0.00 0.01 -0.22 0.00 -0.00 0.00 0.01 0.01 -0.03 -0.07 -0.03 0.05 -0.02 -0.00 -0.01 0.03 0.30 -0.04 0.03 -0.36 0.10 -0.02 -0.01 0.01 -0.10 0.07 -0.05 0.73 0.12 -0.07 0.01 0.01 -0.00 -0.23 0.09 -0.04 -0.00 -0.08 0.04 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.02 0.01 0.25 -0.08 0.26 -0.00 0.01 -0.00 -0.04 -0.25 -0.03 -0.16 0.17 -0.20 -0.00 -0.04 0.00 0.00 -0.00 0.00 -0.01 0.02 0.01 0.00 -0.00 0.00 0.01 0.01 -0.09 -0.01 -0.01 0.01 -0.09 -0.05 -0.04 0.58 0.35 -0.35 -0.01 0.01 0.00 0.02 -0.06 0.08 0.06 -0.07 -0.03 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 0.06 -0.02 -0.04 0.02 -0.35 -0.19 -0.14 -0.18 0.19 -0.02 0.00 -0.00 -0.00 -0.03 -0.00 0.02 -0.00 0.00 -0.00 -0.02 0.00 0.06 0.00 0.03 0.01 0.05 -0.01 0.03 0.03 0.03 -0.01 -0.15 -0.26 0.38 0.03 -0.00 0.01 -0.27 -0.16 -0.07 -0.00 -0.01 -0.01 0.04 0.02 0.09 -0.04 0.12 0.03 0.00 -0.00 -0.01 0.05 0.04 0.10 -0.08 0.01 0.07 -0.01 0.01 -0.04 0.08 -0.29 0.21 0.04 0.18 0.42 0.01 0.01 -0.03 0.03 0.08 0.42 -0.12 -0.30 0.16 0.10 0.06 0.04 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.06 -0.00 0.00 -0.00 -0.01 0.01 0.02 -0.01 0.05 0.02 0.02 -0.01 0.01 -0.01 -0.01 0.00 0.04 0.08 -0.11 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.04 -0.04 0.21 0.09 0.42 -0.21 0.55 0.16 0.00 -0.00 -0.01 0.04 0.04 0.07 -0.08 0.04 0.05 0.00 -0.00 0.01 -0.02 0.05 -0.04 -0.01 -0.03 -0.08 0.00 0.00 -0.01 0.00 0.01 0.06 -0.02 -0.04 0.02 0.10 0.06 0.04 0.30 -0.31 0.03 -0.00 0.00 0.00 0.04 -0.00 -0.02 -0.00 0.00 -0.01 -0.04 0.00 0.10 -0.00 -0.04 -0.02 0.08 -0.01 0.05 -0.01 -0.01 0.00 0.05 0.05 -0.12 -0.04 0.00 -0.01 0.44 0.26 0.12 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.03 0.03 -0.05 -0.01 -0.01 0.01 -0.04 0.09 -0.33 0.24 0.07 0.21 0.48 0.01 0.02 -0.04 0.04 0.10 0.51 -0.14 -0.36 0.19 -0.24 -0.13 -0.10 0.11 -0.11 0.01 -0.00 0.01 0.00 0.04 0.00 -0.05 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.06 -0.02 0.01 -0.00 0.01 0.02 0.02 -0.01 -0.09 -0.21 0.27 -0.02 0.00 -0.00 0.16 0.10 0.04 0.00 0.02 0.01 -0.10 -0.04 -0.20 0.07 -0.27 -0.06 -0.00 0.01 0.02 -0.08 -0.06 -0.15 0.14 -0.04 -0.11 0.00 -0.00 0.01 -0.03 0.12 -0.08 -0.03 -0.07 -0.17 0.00 0.01 -0.03 0.03 0.07 0.33 -0.09 -0.23 0.12 0.29 0.15 0.11 -0.21 0.22 -0.02 -0.00 0.00 0.00 -0.01 0.00 -0.03 -0.00 0.00 -0.01 -0.03 0.01 0.08 0.01 -0.02 -0.00 0.07 -0.01 0.05 -0.02 -0.02 0.01 0.10 0.26 -0.31 0.03 -0.00 0.01 -0.32 -0.19 -0.09 0.00 0.02 0.02 -0.11 -0.04 -0.22 0.10 -0.31 -0.08 -0.00 -0.00 -0.01 0.02 0.02 0.05 -0.03 -0.00 0.03 -0.01 0.00 -0.02 0.03 -0.13 0.09 0.04 0.08 0.19 -0.00 0.00 -0.00 0.01 0.01 0.07 -0.01 -0.06 0.03 -0.02 -0.01 -0.01 0.07 -0.07 0.00 -0.01 0.01 0.01 0.17 -0.00 -0.08 0.01 -0.00 0.03 0.13 -0.01 -0.33 0.02 -0.17 -0.06 -0.27 0.07 -0.19 0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.01 0.00 -0.00 0.10 0.06 0.04 -0.00 0.01 0.00 -0.04 -0.02 -0.08 0.07 -0.11 -0.05 0.01 -0.02 -0.05 0.24 0.20 0.47 -0.43 0.17 0.31 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.01 -0.01 -0.05 0.00 0.04 -0.02 -0.03 -0.02 -0.01 0.03 -0.03 -0.00 -0.01 0.01 0.01 0.20 -0.00 -0.10 -0.02 0.01 -0.05 -0.22 -0.00 0.55 0.02 -0.21 -0.06 0.47 -0.09 0.34 0.00 0.00 -0.00 -0.01 -0.03 0.04 -0.00 0.00 -0.00 0.04 0.02 0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.02 0.02 -0.02 -0.02 0.01 -0.01 -0.02 0.12 0.10 0.22 -0.21 0.09 0.15 0.00 -0.00 0.01 -0.03 0.10 -0.07 -0.01 -0.06 -0.15 0.00 0.00 -0.00 0.00 0.01 0.03 -0.01 -0.02 0.01 -0.02 -0.01 -0.01 0.05 -0.06 0.02 0.04 -0.03 -0.02 -0.59 0.02 0.26 0.00 0.00 -0.01 -0.04 0.03 0.11 -0.08 0.60 0.15 0.08 -0.04 0.06 0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.01 -0.00 -0.00 0.11 0.06 0.02 -0.00 0.01 0.01 -0.04 -0.02 -0.09 0.05 -0.12 -0.04 0.00 -0.01 -0.02 0.10 0.08 0.19 -0.17 0.07 0.12 0.00 -0.00 0.00 -0.01 0.04 -0.03 -0.01 -0.02 -0.05 -0.00 -0.01 0.00 0.05 0.13 -0.03 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 0.01 0.01 -0.03 -0.21 -0.03 0.00 -0.00 0.00 -0.05 0.01 -0.02 0.10 0.03 -0.05 0.03 -0.00 -0.04 0.00 0.00 0.00 -0.04 -0.02 -0.03 -0.00 0.00 -0.00 0.04 -0.06 0.00 -0.03 0.00 -0.05 -0.04 0.06 -0.01 0.49 -0.06 0.75 0.00 -0.00 -0.00 -0.09 0.02 0.03 0.02 0.01 0.02 0.00 -0.02 0.01 -0.00 -0.02 -0.02 -0.05 0.26 -0.10 0.00 0.00 -0.00 -0.02 -0.06 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 0.05 0.01 -0.00 0.00 0.00 0.02 -0.00 0.01 -0.03 -0.01 0.01 0.04 -0.00 -0.06 0.01 0.00 0.01 -0.15 -0.06 -0.10 -0.00 0.01 0.00 0.06 -0.11 0.00 0.01 -0.00 0.02 0.01 -0.02 0.00 -0.16 0.02 -0.25 -0.00 -0.00 -0.01 -0.08 0.02 0.03 0.08 0.03 0.09 0.01 -0.05 0.02 -0.00 -0.06 -0.06 -0.17 0.83 -0.30 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.04 -0.05 -0.07 -0.02 0.01 0.00 -0.00 -0.00 -0.03 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.09 -0.02 0.04 0.04 -0.00 -0.05 -0.01 -0.00 -0.01 0.21 0.08 0.15 0.03 -0.05 0.00 -0.44 0.81 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 -0.05 -0.02 -0.05 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.04 0.18 -0.06 0.00 0.01 -0.00 -0.06 -0.15 0.03 0.01 0.01 0.02 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.05 -0.01 0.10 0.79 0.10 -0.01 0.01 -0.02 0.35 -0.07 0.12 -0.07 -0.04 0.03 -0.17 0.01 0.21 0.01 0.00 0.00 -0.12 -0.05 -0.09 0.00 -0.00 -0.00 -0.04 0.07 -0.00 -0.01 -0.00 -0.01 -0.01 0.02 -0.00 0.14 -0.02 0.21 0.00 -0.00 -0.00 -0.05 0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.04 0.01 0.26 0.66 -0.13 -0.02 -0.05 -0.07 0.01 -0.02 0.05 -0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.02 0.13 0.02 0.02 -0.00 -0.00 -0.23 0.04 -0.09 -0.06 -0.02 0.03 -0.06 0.00 0.09 0.03 0.01 0.02 -0.43 -0.17 -0.30 0.01 -0.01 0.00 -0.08 0.16 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.06 -0.00 0.00 0.00 0.11 -0.02 -0.04 -0.03 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.04 0.01 -0.01 -0.03 0.01 0.18 0.47 -0.09 -0.01 -0.03 -0.04 -0.01 0.02 -0.06 0.01 0.02 0.01 -0.00 -0.02 -0.00 0.04 0.34 0.05 0.00 -0.00 0.01 -0.09 0.02 -0.03 -0.03 -0.02 0.01 0.05 -0.01 -0.06 -0.04 -0.02 -0.02 0.56 0.22 0.39 -0.01 0.01 -0.00 0.11 -0.20 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.03 -0.01 -0.01 0.05 0.02 0.05 0.00 -0.01 0.00 0.01 -0.00 0.01 -0.02 0.11 -0.04 -0.01 -0.02 0.00 0.11 0.30 -0.06 -0.00 -0.02 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.02 0.01 -0.05 -0.32 -0.04 -0.03 0.01 -0.03 0.73 -0.14 0.26 0.18 0.06 -0.08 -0.19 0.02 0.22 -0.00 -0.00 -0.00 0.05 0.02 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.05 0.01 -0.07 -0.00 0.00 0.01 0.12 -0.02 -0.04 -0.07 -0.03 -0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.06 -0.02 -0.00 -0.00 0.00 0.03 0.08 -0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.03 0.02 -0.01 -0.01 -0.15 -0.03 -0.00 0.00 -0.01 0.12 -0.02 0.04 -0.41 -0.11 0.18 -0.09 0.01 0.11 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.04 -0.33 0.06 0.11 0.51 0.22 0.52 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.02 -0.12 0.04 0.00 0.01 -0.00 -0.03 -0.08 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 0.00 0.00 -0.02 -0.00 0.01 -0.02 -0.07 -0.01 0.05 -0.01 -0.03 -0.33 0.06 -0.14 0.25 0.07 -0.11 -0.51 0.04 0.68 -0.01 -0.00 -0.00 0.11 0.04 0.08 0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.04 0.01 -0.00 -0.00 -0.13 0.03 0.05 0.02 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.02 -0.02 0.08 -0.03 -0.00 -0.01 0.00 0.04 0.09 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.01 0.00 0.00 -0.04 -0.02 0.02 0.00 0.13 0.03 -0.01 0.00 0.01 0.04 -0.01 0.02 0.64 0.18 -0.28 0.16 -0.01 -0.22 0.00 0.00 0.00 -0.06 -0.02 -0.04 0.00 -0.01 -0.00 -0.05 0.11 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.06 0.01 -0.10 0.02 -0.01 -0.02 -0.47 0.10 0.18 0.17 0.07 0.16 -0.00 0.01 -0.00 0.00 0.01 0.00 0.02 -0.11 0.03 0.00 0.01 -0.00 -0.04 -0.09 0.02 0.00 0.01 0.01 0.00 0.00 -0.00 0.01 0.00 0.01 -0.02 -0.01 0.01 0.00 0.06 0.01 0.00 -0.00 0.00 -0.04 0.01 -0.01 0.29 0.08 -0.13 0.02 -0.00 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.05 0.09 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.00 0.05 -0.07 -0.00 -0.01 0.67 -0.15 -0.27 0.36 0.17 0.40 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 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.44 0.88 -0.06 -0.06 -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 -0.00 0.00 0.00 -0.00 0.03 -0.06 0.07 0.04 0.02 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 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.06 0.08 -0.00 0.01 -0.01 -0.01 -0.03 -0.04 0.02 0.05 -0.03 0.12 0.36 0.72 -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 0.00 -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 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.03 0.00 -0.27 0.50 0.01 -0.02 -0.01 -0.04 -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 0.00 -0.00 0.01 0.02 0.03 -0.02 -0.06 0.03 -0.08 -0.25 -0.50 -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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.04 0.00 -0.39 0.72 0.02 -0.02 -0.01 -0.04 -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 0.00 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 0.04 -0.09 0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 0.00 -0.00 0.01 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 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 -0.04 -0.05 0.04 0.62 0.77 -0.01 0.05 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.04 0.08 0.66 0.71 0.21 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 0.00 -0.00 -0.04 -0.05 -0.01 -0.06 0.05 -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 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 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 1505.43007 2554.58389 2883.20695 0.9999 -0.00363 0.01331 0.00316 0.99938 0.035 -0.01343 -0.03496 0.9993 asymmetric 1 0.05753 0.03391 0.03004 1.19882 0.70647 0.62595 515300.0 42.74 64.79 75.53 93.54 103.16 122.72 135.37 245.84 251.77 269.79 283.34 285.40 292.78 300.68 303.52 331.39 343.37 346.14 373.18 378.41 382.99 394.43 405.86 576.88 594.50 617.33 627.56 695.43 732.28 754.15 814.06 876.37 916.89 944.13 1024.68 1030.23 1055.69 1073.50 1119.45 1171.60 1229.54 1277.39 2296.51 2306.04 2314.33 2327.27 2331.32 2371.74 2373.74 2378.74 4749.69 4769.80 4852.26 4942.56 4971.20 4977.28 5053.23 5076.08 5092.09 5111.91 5135.38 5506.78 5508.72 5511.11 5516.88 5519.65 0.196267 0.216284 0.217228 0.149236 -611.648733 -611.628717 -611.627773 -611.695765 135.720 67.845 143.101 0.000 0.000 0.000 0.889 2.981 40.807 0.889 2.981 30.784 133.943 61.883 71.511 1 0.593 1.984 5.849 2 0.595 1.979 5.024 3 0.596 1.977 4.721 4 0.597 1.971 4.299 5 0.598 1.967 4.106 6 0.601 1.959 3.765 7 0.603 1.953 3.573 8 0.626 1.878 2.426 9 0.627 1.873 2.381 10 0.632 1.857 2.252 11 0.636 1.844 2.162 12 0.637 1.842 2.148 13 0.639 1.835 2.101 14 0.642 1.827 2.053 15 0.643 1.824 2.035 16 0.652 1.795 1.876 17 0.657 1.781 1.813 18 0.658 1.778 1.799 19 0.668 1.747 1.666 20 0.670 1.741 1.642 21 0.672 1.735 1.621 22 0.676 1.721 1.570 23 0.681 1.707 1.521 24 0.767 1.468 0.959 25 0.777 1.442 0.915 26 0.790 1.407 0.862 27 0.797 1.391 0.839 28 0.840 1.287 0.701 29 0.864 1.230 0.636 30 0.879 1.197 0.600 31 0.922 1.105 0.512 32 0.968 1.013 0.434 0.227077e-68 -68.643827 -158.058252 0.429373e+22 21.632835 49.811444 0.280233e-82 -82.552480 -190.084111 1 0.696974e+01 0.843217 1.941578 2 0.459253e+01 0.662052 1.524430 3 0.393669e+01 0.595131 1.370340 4 0.317444e+01 0.501667 1.155131 5 0.287594e+01 0.458779 1.056379 6 0.241254e+01 0.382474 0.880678 7 0.218375e+01 0.339204 0.781045 8 0.117908e+01 0.071543 0.164735 9 0.114977e+01 0.060610 0.139559 10 0.106832e+01 0.028700 0.066084 11 0.101370e+01 0.005911 0.013611 12 0.100582e+01 0.002519 0.005801 13 0.978551e+00 -0.009417 -0.021683 14 0.950766e+00 -0.021926 -0.050487 15 0.941153e+00 -0.026340 -0.060649 16 0.855013e+00 -0.068027 -0.156638 17 0.822104e+00 -0.085073 -0.195888 18 0.814821e+00 -0.088938 -0.204787 19 0.749090e+00 -0.125466 -0.288896 20 0.737409e+00 -0.132292 -0.304613 21 0.727419e+00 -0.138216 -0.318253 22 0.703471e+00 -0.152754 -0.351728 23 0.680822e+00 -0.166967 -0.384455 24 0.444227e+00 -0.352395 -0.811420 25 0.427154e+00 -0.369416 -0.850612 26 0.406383e+00 -0.391065 -0.900460 27 0.397532e+00 -0.400627 -0.922479 28 0.345020e+00 -0.462155 -1.064151 29 0.320341e+00 -0.494388 -1.138370 30 0.306768e+00 -0.513189 -1.181662 31 0.273139e+00 -0.563616 -1.297774 32 0.242846e+00 -0.614670 -1.415329 0.529885e+08 7.724181 17.785585 1 0.748765e+01 0.874346 2.013255 2 0.511966e+01 0.709242 1.633089 3 0.446831e+01 0.650144 1.497011 4 0.371357e+01 0.569792 1.311995 5 0.341908e+01 0.533909 1.229371 6 0.296380e+01 0.471849 1.086473 7 0.274026e+01 0.437792 1.008054 8 0.178071e+01 0.250594 0.577015 9 0.175378e+01 0.243975 0.561773 10 0.167953e+01 0.225189 0.518516 11 0.163031e+01 0.212270 0.488769 12 0.162324e+01 0.210383 0.484424 13 0.159889e+01 0.203819 0.469310 14 0.157422e+01 0.197066 0.453762 15 0.156572e+01 0.194715 0.448349 16 0.149048e+01 0.173326 0.399097 17 0.146221e+01 0.165011 0.379952 18 0.145600e+01 0.163161 0.375692 19 0.140063e+01 0.146324 0.336923 20 0.139094e+01 0.143308 0.329979 21 0.138269e+01 0.140724 0.324029 22 0.136306e+01 0.134515 0.309732 23 0.134470e+01 0.128625 0.296171 24 0.116883e+01 0.067752 0.156006 25 0.115762e+01 0.063565 0.146364 26 0.114432e+01 0.058547 0.134810 27 0.113877e+01 0.056438 0.129952 28 0.110749e+01 0.044338 0.102093 29 0.109382e+01 0.038945 0.089673 30 0.108661e+01 0.036072 0.083059 31 0.106974e+01 0.029279 0.067417 32 0.105585e+01 0.023604 0.054350 0.100000e+01 0.000000 0.000000 0.679798e+08 7.832380 18.034721 0.119199e+07 6.076274 13.991138 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5663 -1.3936 3.3643 3.9641 -54.5849 -45.5242 -62.6018 -2.7649 15.0628 9.9389 -0.3480 8.7128 -8.3648 -2.7649 15.0628 9.9389 -6.5905 -25.7537 17.0662 -5.1288 -38.9446 5.2599 -8.1708 27.6620 16.8770 6.5044 -1481.8727 -551.3034 -493.5584 39.7578 149.8488 -32.1892 58.9308 34.4746 42.5336 -217.8968 -249.0452 -179.0339 24.4760 45.7880 -15.8360 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8450008 1.061E-9 1.565E-5 0.1962674 0.2162841 -611.6287168 -611.6277726 -611.6957646 8.3877683,4.91924,-13.3070083,-0.4092079,6.6208303,-6.6914345 C01 [X(H16O8)] 0.5838663 -0.2420454 -1.4257653 -0.90808 -0.1506149 -0.2140263 -0.1191691 -1.0076791 0.0747738 -0.2331098 0.0924768 -0.9152483 0.4703359 -0.0818642 0.2511896 -0.0840268 0.5142144 -0.2061934 0.2294042 -0.1843799 0.7500435 0.3307034 0.0505692 0.0401745 0.0293642 0.4119273 0.0120969 0.087734 -0.0156484 0.352296 0.3894392 0.0052007 -0.0213135 -0.0017201 0.4345503 0.0095485 0.0373862 0.0149071 0.2758053 0.3372908 -0.0172531 -0.0690994 -0.064267 0.3731974 -0.0400867 -0.0502387 0.0041572 0.3796392 -1.2160782 -0.0651059 -0.0602003 -0.0680169 -0.9338624 0.1070111 -0.0735345 0.0849954 -1.1158098 0.5777744 -0.1938554 0.1476768 -0.1802288 0.5892278 -0.2211764 0.1634151 -0.2591283 0.5869013 -0.968322 0.0209663 -0.1281702 0.0109206 -1.1670491 -0.0054618 -0.1365914 -0.0078546 -1.0790104 0.6494551 0.2412072 0.074252 0.2639729 0.6346221 0.0256833 0.101095 0.0347855 0.4118535 0.4402784 0.0720254 0.0954908 0.0511668 0.4333433 0.1495009 0.0914416 0.2003796 0.7773807 0.3770287 -0.0670471 -0.0767614 -0.0897951 0.5472619 0.2084572 -0.0951638 0.2015621 0.7330125 -1.064556 -0.0385253 -0.0516869 -0.029982 -1.133299 0.0678204 -0.0781638 0.0850653 -0.6535363 0.9499086 0.1244499 0.1242352 0.1145932 0.4507747 0.03639 0.0862337 0.0333853 0.3535461 -0.9307329 0.0111336 0.0653415 0.0541077 -1.107431 0.0690721 0.0446898 0.034413 -0.9876711 0.3573392 -0.0699515 -0.0354359 -0.0577951 0.9670732 -0.2379308 -0.0325519 -0.2654166 0.4815961 -1.0966536 -0.2171944 -0.0145957 -0.1565558 -0.8650429 -0.0423197 -0.0274527 -0.0292078 -1.122938 0.366816 0.0774654 -0.0145873 0.0126811 0.3154767 0.0248347 -0.0036914 0.0109292 0.4097334 0.9604902 0.2930021 -0.1293612 0.3067182 0.4623471 -0.040908 -0.1314246 -0.0418671 0.4445958 -0.9834834 -0.1253434 -0.0723291 -0.1108961 -1.115515 0.0964072 -0.060731 0.0955965 -1.0338466 0.376342 0.0945788 0.0519358 0.0475496 0.6432396 0.2188632 0.0212987 0.2217411 0.6006151 0.8461054 0.0691919 0.0229721 0.1064677 0.3750383 -0.0255469 0.0543184 -0.0260339 0.4072906 -0.901598 -0.0930273 -0.062136 -0.058799 -1.1047662 0.0488983 -0.0940527 0.0694055 -1.0753126 0.3107285 0.0416029 0.035947 -0.0059191 0.3960361 0.0206344 0.0677921 -0.0110029 0.3846049 0.3294684 0.0183893 0.0404878 0.0296289 0.8863146 -0.3503683 0.0318973 -0.3432601 0.6344592 88.3688384|1.8034056|88.7113555|3.0334779|-1.7141083|86.1711674 0.000017894 0.000022960 0.000012327 -0.000011955 -0.000013442 -0.000006395 -0.000009245 -0.000014797 0.000003419 -0.000008136 -0.000007230 0.000001362 -0.000008056 0.000008484 0.000012714 -0.000003161 0.000012576 -0.000024769 -0.000000139 -0.000008322 0.000003390 -0.000000040 0.000003282 0.000011872 -0.000011313 -0.000003164 -0.000011791 -0.000018182 0.000009359 -0.000001333 -0.000009915 0.000010903 0.000005731 -0.000020998 -0.000023180 0.000024803 -0.000020228 0.000034940 -0.000010062 0.000014310 -0.000022907 -0.000016179 0.000038248 0.000036832 -0.000015895 0.000031520 -0.000019432 0.000018609 0.000003354 -0.000003419 -0.000011095 0.000013241 0.000014261 -0.000020238 0.000008393 -0.000018749 -0.000008980 -0.000004887 0.000017224 0.000003531 0.000018313 0.000001578 -0.000000228 -0.000004597 -0.000006600 -0.000014073 -0.000007934 -0.000004614 0.000008624 -0.000006485 -0.000026542 0.000034654 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:2.1106,1.2616,2.3953;1.8742,1.6976,1.5481;2.9556,.8265,2.2281;-2.3002,-2.671,-.1705;-2.5015,.2085,-2.5154;-1.3843,1.3636,.5883;-1.0012,.6467,1.1402;-.0116,-.5692,2.0904;.7475,.0182,2.2869;-1.6198,.93,-.2562;.2988,-1.1144,1.3395;-1.7644,-2.5718,-.9671;-.8423,-2.4648,-.6449;-1.8251,.026,-1.8522;-1.9301,-.9197,-1.5963;1.1222,2.2864,.0199;1.1713,3.221,-.2161;.1712,2.0996,.2162;.9768,.2135,-1.9031;1.1416,.974,-1.3115;.0069,.2187,-2.0318;.8116,-1.9354,-.2116;1.5652,-2.5355,-.2647;.9947,-1.1937,-.8383; 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:2.1106,1.2616,2.3953;1.8742,1.6976,1.5481;2.9556,.8265,2.2281;-2.3002,-2.671,-.1705;-2.5015,.2085,-2.5154;-1.3843,1.3636,.5883;-1.0012,.6467,1.1402;-.0116,-.5692,2.0904;.7475,.0182,2.2869;-1.6198,.93,-.2562;.2988,-1.1144,1.3395;-1.7644,-2.5718,-.9671;-.8423,-2.4648,-.6449;-1.8251,.026,-1.8522;-1.9301,-.9197,-1.5963;1.1222,2.2864,.0199;1.1713,3.221,-.2161;.1712,2.0996,.2162;.9768,.2135,-1.9031;1.1416,.974,-1.3115;.0069,.2187,-2.0318;.8116,-1.9354,-.2116;1.5652,-2.5355,-.2647;.9947,-1.1937,-.8383; 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 CONF12 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 40 494.2393119587 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) -0.0223342400 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981695 0.000000 0.965038 1.546159 0.000000 6.442247 6.282020 6.753405 0.000000 6.818707 6.154383 7.256904 3.718968 0.000000 3.935702 3.413356 4.670352 4.206181 3.495002 0.000000 3.411162 3.088486 4.107519 3.796381 3.975768 0.982500 0.000000 2.819242 2.998152 3.281911 3.842751 5.293213 2.806487 1.833197 0.000000 1.848180 2.153157 2.352131 4.749588 5.801268 3.039762 2.183543 0.979693 0.000000 4.588651 4.006602 5.207342 3.665660 2.530161 0.978094 1.553399 3.215668 3.592079 0.000000 3.168993 3.230035 3.408114 3.384902 4.944915 3.088323 2.198048 0.978538 1.543296 3.225964 0.000000 6.404310 6.147624 6.635927 0.965218 3.266577 4.248593 3.922015 4.053529 4.858609 3.576081 3.420668 0.000000 5.643386 5.432721 5.788843 1.546897 3.660397 4.058417 3.590747 3.430038 4.157892 3.504259 2.657687 0.982563 0.000000 5.920870 5.295379 6.335949 3.213622 0.964760 2.817666 3.165238 4.380296 4.873442 1.845627 3.999766 2.745032 2.937237 0.000000 6.084223 5.586657 6.445576 2.288409 1.563391 3.206826 3.287161 4.170795 4.809240 2.305090 3.691191 1.775540 2.115602 0.985319 0.000000 2.769404 1.802110 3.220090 6.026995 4.886370 2.730800 2.907310 3.705004 3.228765 3.071556 3.739670 5.736584 5.184154 4.159408 4.712547 0.000000 3.397157 2.434543 3.858912 6.838737 5.277428 3.260127 3.631291 4.591807 4.086918 3.611162 4.687941 6.537418 6.047019 4.675796 5.354357 0.965112 0.000000 3.035104 2.199076 3.663537 5.386564 4.263896 1.760590 2.083027 3.266252 2.992057 2.190560 3.407034 5.193052 4.754158 3.544418 4.100810 0.988876 1.563580 0.000000 4.567296 3.862501 4.621536 4.696873 3.531781 3.620030 3.655431 4.187815 4.200880 3.157145 3.568958 4.018384 3.473551 2.808586 3.135014 2.831320 3.453793 2.949216 0.000000 3.842091 3.039326 3.980083 5.141368 3.912507 3.184528 3.272566 3.909509 3.744020 2.956452 3.478434 4.597347 4.025637 3.161062 3.619777 1.869624 2.499893 2.131312 0.977547 0.000000 5.011142 4.299932 5.216379 4.139674 2.554634 3.179751 3.355740 4.196813 4.386311 2.510841 3.636964 3.472338 3.137767 1.850806 2.288562 3.119108 3.696773 2.935646 0.978393 1.541714 0.000000 4.324803 4.174283 4.263463 3.197800 4.569514 4.042902 3.432368 2.800635 3.172286 3.758158 1.828353 2.758848 1.789808 3.672926 3.235097 4.239573 5.168882 4.107814 2.739723 3.127809 2.932628 0.000000 4.668049 4.615300 4.410243 3.868949 5.397573 4.962882 4.322852 3.449543 3.701467 4.706772 2.489314 3.403074 2.438425 4.536014 4.074475 4.850605 5.770108 4.864005 3.253846 3.686701 3.624391 0.964843 0.000000 4.210608 3.850708 4.162790 3.672136 4.123450 3.772867 3.359366 3.159070 3.361039 3.418222 2.287586 3.086760 2.242274 3.235269 3.033871 3.586667 4.461784 3.554693 1.764793 2.223635 2.096440 0.988059 1.566777 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:3.3003,.8991,.0273;2.9437,.0049,.2195;3.4319,1.3093,.8909;-3.0098,1.4886,-1.129;-2.7464,-2.1857,-.6179;.3355,-.985,-1.7473;.4427,-.0207,-1.5925;.827,1.6933,-1.0681;1.7212,1.5139,-.7104;-.5345,-1.2054,-1.3585;.2565,1.728,-.2738;-3.0951,1.0443,-.2764;-2.321,1.3452,.2486;-2.0915,-1.507,-.4145;-2.5673,-.6443,-.4276;1.9965,-1.5224,.3525;2.4449,-2.3762,.3127;1.4521,-1.4563,-.4704;-.4041,-1.1047,1.7943;.476,-1.3033,1.4181;-1.0295,-1.3859,1.0964;-.8145,1.5372,1.1957;-.7684,2.1245,1.9598;-.6248,.6257,1.5265; 1.1988210 0.7064717 0.6259492 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= 2.16D-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 -611.845000833581 -611.845000834 1 6.097362014481e+02 -2.434912691226e+03 7.191052826833e+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. PT63.100S Thu May 4 16:22:18 2023 -19.13038 -19.12939 -19.12902 -19.12531 -19.12288 -19.11662 -19.11319 -19.11137 -1.02903 -1.02205 -1.01731 -1.01036 -1.00756 -1.00391 -0.99562 -0.98970 -0.54825 -0.54281 -0.53735 -0.53056 -0.52844 -0.52342 -0.52114 -0.51865 -0.43694 -0.42750 -0.41304 -0.40681 -0.39653 -0.39132 -0.38575 -0.37093 -0.33037 -0.32796 -0.32676 -0.32506 -0.32113 -0.32028 -0.31756 -0.31143 0.00613 0.03748 0.04969 0.06401 0.07408 0.08129 0.10239 0.10939 0.11149 0.12098 0.13497 0.14232 0.14515 0.15459 0.16202 0.16399 0.16558 0.17228 0.18707 0.19373 0.19544 0.20964 0.21810 0.22192 0.22445 0.22940 0.23135 0.24581 0.25074 0.25859 0.26283 0.26722 0.27156 0.27485 0.27859 0.28150 0.28353 0.28753 0.28945 0.32238 0.34710 0.37443 0.38899 0.43086 0.45771 0.46297 0.47158 0.50110 0.50796 0.51908 0.52809 0.53907 0.55055 0.56180 0.57454 0.57466 0.58568 0.60429 0.61503 0.63176 0.64343 0.65488 0.67567 0.67788 0.91022 0.94430 0.94758 0.95641 0.96980 0.98345 1.00053 1.01291 1.02189 1.03105 1.03556 1.05170 1.05530 1.05871 1.06206 1.07355 1.08377 1.08787 1.09032 1.10070 1.11350 1.12172 1.12883 1.13790 1.22861 1.24389 1.25982 1.27140 1.27383 1.28958 1.29456 1.31330 1.32650 1.33781 1.34856 1.37033 1.37688 1.38625 1.39781 1.41424 1.42352 1.44275 1.47255 1.48474 1.49517 1.51095 1.52664 1.56536 1.58655 1.59101 1.60624 1.61941 1.64117 1.65250 1.68058 1.70591 1.72094 1.74678 1.75100 1.76770 1.77106 1.80519 1.81619 1.85090 2.01954 2.02338 2.03818 2.04798 2.06385 2.18376 2.24216 2.26156 2.29029 2.31399 2.34775 2.34997 2.36597 2.38309 2.43483 2.45675 2.53118 2.56166 2.56595 2.58681 2.60097 2.67651 2.68010 2.71109 2.71355 2.73383 2.73779 2.77061 2.77153 2.77781 2.82301 2.87401 3.06337 3.06637 3.08177 3.08691 3.09372 3.11282 3.11424 3.12508 3.13673 3.14983 3.15738 3.16716 3.17275 3.18907 3.20199 3.20734 3.30731 3.31099 3.31344 3.31864 3.32863 3.34724 3.35846 3.37025 3.68195 3.69441 3.70427 3.71613 3.72531 3.73904 3.75485 3.77416 3.90194 3.90644 3.92311 3.92500 3.93185 3.93724 3.94147 3.95131 5.00496 5.00831 5.01244 5.02248 5.04286 5.05198 5.06234 5.06944 5.33566 5.37030 5.39312 5.42808 5.44952 5.45622 5.48002 5.49924 5.63870 5.64904 5.65352 5.66846 5.68093 5.70097 5.74048 5.76620 49.87835 49.87933 49.89827 49.91456 49.92572 49.93333 49.94159 49.97964 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 -0.715691 0.394744 0.312799 0.314171 0.356790 -0.762784 0.380868 -0.791984 0.399546 0.387335 0.390690 -0.713299 0.398422 -0.770048 0.413143 -0.741289 0.338719 0.397163 -0.714631 0.373177 0.360903 -0.723654 0.342570 0.372340 -0.00000 -1.5663 -1.3936 3.3643 3.9641 -54.5849 -45.5242 -62.6018 -2.7649 15.0628 9.9389 -0.3480 8.7128 -8.3648 -2.7649 15.0628 9.9389 -6.5905 -25.7537 17.0662 -5.1288 -38.9446 5.2599 -8.1708 27.6620 16.8770 6.5044 -1481.8727 -551.3034 -493.5584 39.7578 149.8488 -32.1892 58.9308 34.4746 42.5336 -217.8968 -249.0452 -179.0339 24.4760 45.7880 -15.8360 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-211 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8450008 RMSD=8.464e-10 Dipole=0.5838662,-0.2420452,-1.4257651 Quadrupole=8.3877676,4.91924,-13.3070077,-0.4092086,6.6208303,-6.6914339 PG=C01 [X(H16O8)] 0 2.1105563181 1.2615859614 2.3952561095 0 1.8742369421 1.6976311722 1.548059166 0 2.9555783677 0.8265066001 2.2280959801 0 -2.3001874964 -2.6709654475 -0.1704650079 0 -2.5015392338 0.2085335867 -2.5153876412 0 -1.3843248496 1.3635672085 0.5882820099 0 -1.001184894 0.6467358841 1.1402448958 0 -0.0115762075 -0.5691914491 2.0904059746 0 0.747492208 0.0181674538 2.2869311569 0 -1.6197627693 0.9299682743 -0.2562469067 0 0.2988227437 -1.1144298437 1.3394699684 0 -1.7643583375 -2.5717571254 -0.96713982 0 -0.8423356558 -2.4647946979 -0.6448617033 0 -1.8250909175 0.0259781836 -1.8521736968 0 -1.9301241924 -0.9197234633 -1.5963046471 0 1.1221661496 2.2864456806 0.0198940113 0 1.1713424943 3.2209543752 -0.2161477749 0 0.1711542823 2.099573154 0.2161848571 0 0.9767655137 0.2134824092 -1.9031381317 0 1.1415954322 0.9740072846 -1.3115046161 0 0.0068764753 0.218665824 -2.0317511478 0 0.8115901817 -1.9353915728 -0.2116472818 0 1.565239776 -2.5354879463 -0.2647328886 0 0.9947123871 -1.1937141011 -0.8382585777 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:2.1106,1.2616,2.3953;1.8742,1.6976,1.5481;2.9556,.8265,2.2281;-2.3002,-2.671,-.1705;-2.5015,.2085,-2.5154;-1.3843,1.3636,.5883;-1.0012,.6467,1.1402;-.0116,-.5692,2.0904;.7475,.0182,2.2869;-1.6198,.93,-.2562;.2988,-1.1144,1.3395;-1.7644,-2.5718,-.9671;-.8423,-2.4648,-.6449;-1.8251,.026,-1.8522;-1.9301,-.9197,-1.5963;1.1222,2.2864,.0199;1.1713,3.221,-.2161;.1712,2.0996,.2162;.9768,.2135,-1.9031;1.1416,.974,-1.3115;.0069,.2187,-2.0318;.8116,-1.9354,-.2116;1.5652,-2.5355,-.2647;.9947,-1.1937,-.8383; 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 CONF12 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 40 494.2393119587 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) -0.0223342400 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981695 0.000000 0.965038 1.546159 0.000000 6.442247 6.282020 6.753405 0.000000 6.818707 6.154383 7.256904 3.718968 0.000000 3.935702 3.413356 4.670352 4.206181 3.495002 0.000000 3.411162 3.088486 4.107519 3.796381 3.975768 0.982500 0.000000 2.819242 2.998152 3.281911 3.842751 5.293213 2.806487 1.833197 0.000000 1.848180 2.153157 2.352131 4.749588 5.801268 3.039762 2.183543 0.979693 0.000000 4.588651 4.006602 5.207342 3.665660 2.530161 0.978094 1.553399 3.215668 3.592079 0.000000 3.168993 3.230035 3.408114 3.384902 4.944915 3.088323 2.198048 0.978538 1.543296 3.225964 0.000000 6.404310 6.147624 6.635927 0.965218 3.266577 4.248593 3.922015 4.053529 4.858609 3.576081 3.420668 0.000000 5.643386 5.432721 5.788843 1.546897 3.660397 4.058417 3.590747 3.430038 4.157892 3.504259 2.657687 0.982563 0.000000 5.920870 5.295379 6.335949 3.213622 0.964760 2.817666 3.165238 4.380296 4.873442 1.845627 3.999766 2.745032 2.937237 0.000000 6.084223 5.586657 6.445576 2.288409 1.563391 3.206826 3.287161 4.170795 4.809240 2.305090 3.691191 1.775540 2.115602 0.985319 0.000000 2.769404 1.802110 3.220090 6.026995 4.886370 2.730800 2.907310 3.705004 3.228765 3.071556 3.739670 5.736584 5.184154 4.159408 4.712547 0.000000 3.397157 2.434543 3.858912 6.838737 5.277428 3.260127 3.631291 4.591807 4.086918 3.611162 4.687941 6.537418 6.047019 4.675796 5.354357 0.965112 0.000000 3.035104 2.199076 3.663537 5.386564 4.263896 1.760590 2.083027 3.266252 2.992057 2.190560 3.407034 5.193052 4.754158 3.544418 4.100810 0.988876 1.563580 0.000000 4.567296 3.862501 4.621536 4.696873 3.531781 3.620030 3.655431 4.187815 4.200880 3.157145 3.568958 4.018384 3.473551 2.808586 3.135014 2.831320 3.453793 2.949216 0.000000 3.842091 3.039326 3.980083 5.141368 3.912507 3.184528 3.272566 3.909509 3.744020 2.956452 3.478434 4.597347 4.025637 3.161062 3.619777 1.869624 2.499893 2.131312 0.977547 0.000000 5.011142 4.299932 5.216379 4.139674 2.554634 3.179751 3.355740 4.196813 4.386311 2.510841 3.636964 3.472338 3.137767 1.850806 2.288562 3.119108 3.696773 2.935646 0.978393 1.541714 0.000000 4.324803 4.174283 4.263463 3.197800 4.569514 4.042902 3.432368 2.800635 3.172286 3.758158 1.828353 2.758848 1.789808 3.672926 3.235097 4.239573 5.168882 4.107814 2.739723 3.127809 2.932628 0.000000 4.668049 4.615300 4.410243 3.868949 5.397573 4.962882 4.322852 3.449543 3.701467 4.706772 2.489314 3.403074 2.438425 4.536014 4.074475 4.850605 5.770108 4.864005 3.253846 3.686701 3.624391 0.964843 0.000000 4.210608 3.850708 4.162790 3.672136 4.123450 3.772867 3.359366 3.159070 3.361039 3.418222 2.287586 3.086760 2.242274 3.235269 3.033871 3.586667 4.461784 3.554693 1.764793 2.223635 2.096440 0.988059 1.566777 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:3.3003,.8991,.0273;2.9437,.0049,.2195;3.4319,1.3093,.8909;-3.0098,1.4886,-1.129;-2.7464,-2.1857,-.6179;.3355,-.985,-1.7473;.4427,-.0207,-1.5925;.827,1.6933,-1.0681;1.7212,1.5139,-.7104;-.5345,-1.2054,-1.3585;.2565,1.728,-.2738;-3.0951,1.0443,-.2764;-2.321,1.3452,.2486;-2.0915,-1.507,-.4145;-2.5673,-.6443,-.4276;1.9965,-1.5224,.3525;2.4449,-2.3762,.3127;1.4521,-1.4563,-.4704;-.4041,-1.1047,1.7943;.476,-1.3033,1.4181;-1.0295,-1.3859,1.0964;-.8145,1.5372,1.1957;-.7684,2.1245,1.9598;-.6248,.6257,1.5265; 1.1988210 0.7064717 0.6259492 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= 2.16D-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 -611.845000833581 -611.845000834 1 6.097362014481e+02 -2.434912691226e+03 7.191052826833e+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 7.7636 159.70 0.0403 0.000 40 41 0.69451 -611.559694194 2 Singlet-A 7.9141 156.66 0.0575 0.000 39 41 0.68385 3 Singlet-A 7.9808 155.35 0.0140 0.000 38 41 0.68634 4 Singlet-A 8.0269 154.46 0.0886 0.000 37 41 0.64626 37 42 0.20628 5 Singlet-A 8.0797 153.45 0.0531 0.000 34 41 0.12439 35 41 -0.17795 36 41 0.62246 36 42 -0.18881 6 Singlet-A 8.1258 152.58 0.0400 0.000 34 41 0.48216 35 41 -0.41767 36 41 -0.21620 7 Singlet-A 8.1528 152.07 0.0626 0.000 33 42 -0.11676 34 41 0.45651 35 41 0.48023 8 Singlet-A 8.2509 150.27 0.2239 0.000 33 41 0.66377 35 42 -0.13581 9 Singlet-A 8.7266 142.08 0.0049 0.000 40 42 0.69234 10 Singlet-A 8.8962 139.37 0.0168 0.000 37 41 0.15413 37 42 -0.36981 38 42 -0.16872 39 42 0.50614 11 Singlet-A 8.9073 139.19 0.0034 0.000 37 41 -0.17610 37 42 0.43944 38 42 0.12887 39 42 0.46740 12 Singlet-A 8.9866 137.97 0.0079 0.000 37 42 -0.21520 38 42 0.63909 13 Singlet-A 9.0407 137.14 0.0074 0.000 34 42 0.13314 35 42 0.17226 36 42 -0.22018 38 42 0.11252 39 43 -0.11216 40 43 0.56100 14 Singlet-A 9.0558 136.91 0.0183 0.000 36 41 0.20525 36 42 0.56663 36 44 0.11582 36 46 0.11231 40 43 0.25867 15 Singlet-A 9.0883 136.42 0.0387 0.000 33 41 0.13495 33 42 -0.12561 34 42 0.13821 35 41 -0.13365 35 42 0.54268 35 43 0.16051 35 45 0.11821 40 43 -0.20682 16 Singlet-A 9.1334 135.75 0.0109 0.000 33 42 0.35638 33 45 0.11188 34 41 0.12892 34 42 0.41880 34 43 -0.14984 35 43 -0.12920 36 43 0.10763 38 43 0.14736 40 43 -0.17365 17 Singlet-A 9.1934 134.86 0.0024 0.000 32 41 -0.19558 35 42 0.11827 38 43 0.21497 39 43 0.59510 18 Singlet-A 9.2333 134.28 0.0114 0.000 32 41 0.13495 33 42 -0.21592 34 42 0.40733 34 43 0.14669 35 42 -0.13077 38 43 -0.31637 39 43 0.28051 19 Singlet-A 9.2668 133.79 0.0022 0.000 33 42 -0.38511 34 42 0.15727 35 42 -0.17261 37 43 -0.12391 38 43 0.49016 20 Singlet-A 9.3096 133.18 0.0235 0.000 32 41 -0.16603 33 43 -0.21362 33 44 0.12497 34 43 0.40930 34 44 -0.19610 35 42 0.11271 35 43 -0.27634 35 44 0.12085 40 44 -0.14072 PT2602.300S Thu May 4 16:27:44 2023 -19.13038 -19.12939 -19.12902 -19.12531 -19.12288 -19.11662 -19.11319 -19.11137 -1.02903 -1.02205 -1.01731 -1.01036 -1.00756 -1.00391 -0.99562 -0.98970 -0.54825 -0.54281 -0.53735 -0.53056 -0.52844 -0.52342 -0.52114 -0.51865 -0.43694 -0.42750 -0.41304 -0.40681 -0.39653 -0.39132 -0.38575 -0.37093 -0.33037 -0.32796 -0.32676 -0.32506 -0.32113 -0.32028 -0.31756 -0.31143 0.00613 0.03748 0.04969 0.06401 0.07408 0.08129 0.10239 0.10939 0.11149 0.12098 0.13497 0.14232 0.14515 0.15459 0.16202 0.16399 0.16558 0.17228 0.18707 0.19373 0.19544 0.20964 0.21810 0.22192 0.22445 0.22940 0.23135 0.24581 0.25074 0.25859 0.26283 0.26722 0.27156 0.27485 0.27859 0.28150 0.28353 0.28753 0.28945 0.32238 0.34710 0.37443 0.38899 0.43086 0.45771 0.46297 0.47158 0.50110 0.50796 0.51908 0.52809 0.53907 0.55055 0.56180 0.57454 0.57466 0.58568 0.60429 0.61503 0.63176 0.64343 0.65488 0.67567 0.67788 0.91022 0.94430 0.94758 0.95641 0.96980 0.98345 1.00053 1.01291 1.02189 1.03105 1.03556 1.05170 1.05530 1.05871 1.06206 1.07355 1.08377 1.08787 1.09032 1.10070 1.11350 1.12172 1.12883 1.13790 1.22861 1.24389 1.25982 1.27140 1.27383 1.28958 1.29456 1.31330 1.32650 1.33781 1.34856 1.37033 1.37688 1.38625 1.39781 1.41424 1.42352 1.44275 1.47255 1.48474 1.49517 1.51095 1.52664 1.56536 1.58655 1.59101 1.60624 1.61941 1.64117 1.65250 1.68058 1.70591 1.72094 1.74678 1.75100 1.76770 1.77106 1.80519 1.81619 1.85090 2.01954 2.02338 2.03818 2.04798 2.06385 2.18376 2.24216 2.26156 2.29029 2.31399 2.34775 2.34997 2.36597 2.38309 2.43483 2.45675 2.53118 2.56166 2.56595 2.58681 2.60097 2.67651 2.68010 2.71109 2.71355 2.73383 2.73779 2.77061 2.77153 2.77781 2.82301 2.87401 3.06337 3.06637 3.08177 3.08691 3.09372 3.11282 3.11424 3.12508 3.13673 3.14983 3.15738 3.16716 3.17275 3.18907 3.20199 3.20734 3.30731 3.31099 3.31344 3.31864 3.32863 3.34724 3.35846 3.37025 3.68195 3.69441 3.70427 3.71613 3.72531 3.73904 3.75485 3.77416 3.90194 3.90644 3.92311 3.92500 3.93185 3.93724 3.94147 3.95131 5.00496 5.00831 5.01244 5.02248 5.04286 5.05198 5.06234 5.06944 5.33566 5.37030 5.39312 5.42808 5.44952 5.45622 5.48002 5.49924 5.63870 5.64904 5.65352 5.66846 5.68093 5.70097 5.74048 5.76620 49.87835 49.87933 49.89827 49.91456 49.92572 49.93333 49.94159 49.97964 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 -0.715691 0.394744 0.312799 0.314171 0.356790 -0.762784 0.380868 -0.791984 0.399546 0.387335 0.390690 -0.713299 0.398422 -0.770048 0.413143 -0.741289 0.338719 0.397163 -0.714631 0.373177 0.360903 -0.723654 0.342570 0.372340 -0.00000 -1.5663 -1.3936 3.3643 3.9641 -54.5849 -45.5242 -62.6018 -2.7649 15.0628 9.9389 -0.3480 8.7128 -8.3648 -2.7649 15.0628 9.9389 -6.5905 -25.7537 17.0662 -5.1288 -38.9446 5.2599 -8.1708 27.6620 16.8770 6.5044 -1481.8727 -551.3034 -493.5584 39.7578 149.8488 -32.1892 58.9308 34.4746 42.5336 -217.8968 -249.0452 -179.0339 24.4760 45.7880 -15.8360 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-211 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8450008 RMSD=8.464e-10 PG=C01 [X(H16O8)] 0 2.1105563181 1.2615859614 2.3952561095 0 1.8742369421 1.6976311722 1.548059166 0 2.9555783677 0.8265066001 2.2280959801 0 -2.3001874964 -2.6709654475 -0.1704650079 0 -2.5015392338 0.2085335867 -2.5153876412 0 -1.3843248496 1.3635672085 0.5882820099 0 -1.001184894 0.6467358841 1.1402448958 0 -0.0115762075 -0.5691914491 2.0904059746 0 0.747492208 0.0181674538 2.2869311569 0 -1.6197627693 0.9299682743 -0.2562469067 0 0.2988227437 -1.1144298437 1.3394699684 0 -1.7643583375 -2.5717571254 -0.96713982 0 -0.8423356558 -2.4647946979 -0.6448617033 0 -1.8250909175 0.0259781836 -1.8521736968 0 -1.9301241924 -0.9197234633 -1.5963046471 0 1.1221661496 2.2864456806 0.0198940113 0 1.1713424943 3.2209543752 -0.2161477749 0 0.1711542823 2.099573154 0.2161848571 0 0.9767655137 0.2134824092 -1.9031381317 0 1.1415954322 0.9740072846 -1.3115046161 0 0.0068764753 0.218665824 -2.0317511478 0 0.8115901817 -1.9353915728 -0.2116472818 0 1.565239776 -2.5354879463 -0.2647328886 0 0.9947123871 -1.1937141011 -0.8382585777 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:2.1106,1.2616,2.3953;1.8742,1.6976,1.5481;2.9556,.8265,2.2281;-2.3002,-2.671,-.1705;-2.5015,.2085,-2.5154;-1.3843,1.3636,.5883;-1.0012,.6467,1.1402;-.0116,-.5692,2.0904;.7475,.0182,2.2869;-1.6198,.93,-.2562;.2988,-1.1144,1.3395;-1.7644,-2.5718,-.9671;-.8423,-2.4648,-.6449;-1.8251,.026,-1.8522;-1.9301,-.9197,-1.5963;1.1222,2.2864,.0199;1.1713,3.221,-.2161;.1712,2.0996,.2162;.9768,.2135,-1.9031;1.1416,.974,-1.3115;.0069,.2187,-2.0318;.8116,-1.9354,-.2116;1.5652,-2.5355,-.2647;.9947,-1.1937,-.8383; 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 CONF12 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 40 494.2393119587 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) -0.0223342400 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981695 0.000000 0.965038 1.546159 0.000000 6.442247 6.282020 6.753405 0.000000 6.818707 6.154383 7.256904 3.718968 0.000000 3.935702 3.413356 4.670352 4.206181 3.495002 0.000000 3.411162 3.088486 4.107519 3.796381 3.975768 0.982500 0.000000 2.819242 2.998152 3.281911 3.842751 5.293213 2.806487 1.833197 0.000000 1.848180 2.153157 2.352131 4.749588 5.801268 3.039762 2.183543 0.979693 0.000000 4.588651 4.006602 5.207342 3.665660 2.530161 0.978094 1.553399 3.215668 3.592079 0.000000 3.168993 3.230035 3.408114 3.384902 4.944915 3.088323 2.198048 0.978538 1.543296 3.225964 0.000000 6.404310 6.147624 6.635927 0.965218 3.266577 4.248593 3.922015 4.053529 4.858609 3.576081 3.420668 0.000000 5.643386 5.432721 5.788843 1.546897 3.660397 4.058417 3.590747 3.430038 4.157892 3.504259 2.657687 0.982563 0.000000 5.920870 5.295379 6.335949 3.213622 0.964760 2.817666 3.165238 4.380296 4.873442 1.845627 3.999766 2.745032 2.937237 0.000000 6.084223 5.586657 6.445576 2.288409 1.563391 3.206826 3.287161 4.170795 4.809240 2.305090 3.691191 1.775540 2.115602 0.985319 0.000000 2.769404 1.802110 3.220090 6.026995 4.886370 2.730800 2.907310 3.705004 3.228765 3.071556 3.739670 5.736584 5.184154 4.159408 4.712547 0.000000 3.397157 2.434543 3.858912 6.838737 5.277428 3.260127 3.631291 4.591807 4.086918 3.611162 4.687941 6.537418 6.047019 4.675796 5.354357 0.965112 0.000000 3.035104 2.199076 3.663537 5.386564 4.263896 1.760590 2.083027 3.266252 2.992057 2.190560 3.407034 5.193052 4.754158 3.544418 4.100810 0.988876 1.563580 0.000000 4.567296 3.862501 4.621536 4.696873 3.531781 3.620030 3.655431 4.187815 4.200880 3.157145 3.568958 4.018384 3.473551 2.808586 3.135014 2.831320 3.453793 2.949216 0.000000 3.842091 3.039326 3.980083 5.141368 3.912507 3.184528 3.272566 3.909509 3.744020 2.956452 3.478434 4.597347 4.025637 3.161062 3.619777 1.869624 2.499893 2.131312 0.977547 0.000000 5.011142 4.299932 5.216379 4.139674 2.554634 3.179751 3.355740 4.196813 4.386311 2.510841 3.636964 3.472338 3.137767 1.850806 2.288562 3.119108 3.696773 2.935646 0.978393 1.541714 0.000000 4.324803 4.174283 4.263463 3.197800 4.569514 4.042902 3.432368 2.800635 3.172286 3.758158 1.828353 2.758848 1.789808 3.672926 3.235097 4.239573 5.168882 4.107814 2.739723 3.127809 2.932628 0.000000 4.668049 4.615300 4.410243 3.868949 5.397573 4.962882 4.322852 3.449543 3.701467 4.706772 2.489314 3.403074 2.438425 4.536014 4.074475 4.850605 5.770108 4.864005 3.253846 3.686701 3.624391 0.964843 0.000000 4.210608 3.850708 4.162790 3.672136 4.123450 3.772867 3.359366 3.159070 3.361039 3.418222 2.287586 3.086760 2.242274 3.235269 3.033871 3.586667 4.461784 3.554693 1.764793 2.223635 2.096440 0.988059 1.566777 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:3.3003,.8991,.0273;2.9437,.0049,.2195;3.4319,1.3093,.8909;-3.0098,1.4886,-1.129;-2.7464,-2.1857,-.6179;.3355,-.985,-1.7473;.4427,-.0207,-1.5925;.827,1.6933,-1.0681;1.7212,1.5139,-.7104;-.5345,-1.2054,-1.3585;.2565,1.728,-.2738;-3.0951,1.0443,-.2764;-2.321,1.3452,.2486;-2.0915,-1.507,-.4145;-2.5673,-.6443,-.4276;1.9965,-1.5224,.3525;2.4449,-2.3762,.3127;1.4521,-1.4563,-.4704;-.4041,-1.1047,1.7943;.476,-1.3033,1.4181;-1.0295,-1.3859,1.0964;-.8145,1.5372,1.1957;-.7684,2.1245,1.9598;-.6248,.6257,1.5265; 1.1988210 0.7064717 0.6259492 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= 1.33D-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 -611.851265694293 -611.866647044362 -0.015381350070 -611.866716755769 -0.000069711407 -611.866729681757 -0.000012925987 -611.866736687869 -0.000007006112 -611.866736740511 -0.000000052642 -611.866736755731 -0.000000015221 -611.866736756050 -0.000000000319 -611.866736756 8 6.096815785045e+02 -2.435093609581e+03 7.193190880594e+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. PT848.200S Thu May 4 16:29:31 2023 -19.13002 -19.12895 -19.12874 -19.12517 -19.12270 -19.11653 -19.11298 -19.11117 -1.02804 -1.02101 -1.01640 -1.00924 -1.00649 -1.00276 -0.99455 -0.98851 -0.54717 -0.54163 -0.53627 -0.52941 -0.52730 -0.52227 -0.52007 -0.51751 -0.43698 -0.42753 -0.41309 -0.40708 -0.39674 -0.39140 -0.38592 -0.37115 -0.33059 -0.32817 -0.32686 -0.32532 -0.32136 -0.32052 -0.31775 -0.31162 0.00510 0.03620 0.04762 0.06243 0.07199 0.08010 0.10090 0.10840 0.11025 0.12020 0.13380 0.14123 0.14348 0.15315 0.16042 0.16220 0.16323 0.17017 0.18491 0.19047 0.19321 0.20621 0.21562 0.21824 0.22033 0.22379 0.22873 0.23970 0.24620 0.25492 0.25952 0.26509 0.26765 0.27189 0.27455 0.27840 0.28143 0.28446 0.28683 0.31143 0.33320 0.35537 0.36465 0.40249 0.44130 0.44810 0.45157 0.47736 0.49044 0.49507 0.50592 0.51064 0.51803 0.52020 0.52422 0.53406 0.54793 0.55329 0.56347 0.56930 0.57575 0.59659 0.59909 0.60858 0.62672 0.64465 0.65803 0.66747 0.67871 0.69158 0.69633 0.70061 0.71351 0.72188 0.73726 0.74401 0.75442 0.76622 0.77385 0.79478 0.81046 0.83044 0.84507 0.85437 0.86237 0.86492 0.87391 0.88960 0.89292 0.90136 0.90729 0.91868 0.92492 0.92760 0.93164 0.94538 0.95883 0.96513 0.97000 0.97506 0.97629 1.00244 1.01236 1.01434 1.01675 1.02199 1.03411 1.03880 1.05150 1.05711 1.06508 1.07712 1.07950 1.08747 1.09704 1.10547 1.11941 1.12289 1.13201 1.13804 1.14678 1.15547 1.18844 1.19342 1.19793 1.22285 1.22554 1.25719 1.26070 1.26739 1.28022 1.28491 1.29521 1.32532 1.33336 1.34016 1.34817 1.35146 1.36657 1.39827 1.40318 1.42585 1.44134 1.45431 1.46529 1.47986 1.48171 1.49951 1.52183 1.53864 1.54105 1.55214 1.55829 1.56627 1.58483 1.60554 1.61383 1.62671 1.63774 1.66671 1.71344 1.71772 1.76119 1.77231 1.78144 1.81646 1.82305 1.90428 1.92270 1.95025 1.96318 2.03556 2.07690 2.11534 2.14192 2.16069 2.19205 2.21664 2.23659 2.24955 2.28667 2.31736 2.34322 2.35431 2.69889 2.71389 2.72152 2.72815 2.74306 2.75130 2.76163 2.78906 2.80631 2.82932 2.84036 2.85009 2.90353 2.93523 2.96903 3.02071 3.10888 3.12048 3.13170 3.14100 3.16133 3.17741 3.18674 3.21903 3.24084 3.25497 3.25730 3.27296 3.29118 3.31479 3.31805 3.33601 3.35317 3.37475 3.38144 3.38981 3.41246 3.42063 3.43657 3.44606 3.45371 3.46662 3.47195 3.48135 3.49796 3.49892 3.50833 3.51607 3.52668 3.53674 3.55472 3.56849 3.57534 3.59337 3.60803 3.64139 3.77592 3.79651 3.81989 3.83928 3.84111 3.92688 3.94476 3.99001 4.01248 4.01653 4.03712 4.05404 4.05879 4.12288 4.14361 4.16032 4.16630 4.17291 4.18970 4.19664 4.21883 4.22722 4.25379 4.27863 4.31540 4.32001 4.35144 4.36817 4.37194 4.39059 4.40293 4.42964 4.63080 4.63910 4.64508 4.64763 4.66415 4.73072 4.75644 4.77808 4.83756 4.84633 4.85801 4.87764 4.88695 4.89227 4.91259 4.92963 5.01759 5.02430 5.04121 5.04614 5.05207 5.11080 5.14864 5.16060 5.17890 5.19149 5.19608 5.20985 5.22518 5.23571 5.25317 5.27009 5.27653 5.28637 5.29516 5.30498 5.31355 5.33110 5.34441 5.35112 5.35775 5.36828 5.37389 5.37712 5.38959 5.39307 5.40469 5.41161 5.43125 5.43985 5.44881 5.45969 5.46956 5.52774 5.55434 5.57350 5.57450 5.58633 5.59078 5.59255 5.60442 5.61029 5.62144 5.62499 5.64519 5.66148 5.69813 5.70806 5.73677 5.73960 5.75957 5.77397 5.78519 5.79506 5.82919 5.87189 5.88475 5.90229 5.91719 5.93788 6.93383 6.94595 6.95010 6.95928 6.97598 6.98909 7.00133 7.01159 7.01996 7.04244 7.05478 7.05829 7.08666 7.11437 7.11594 7.17464 14.35587 14.36289 14.36682 14.37176 14.37518 14.38177 14.38260 14.38884 14.39140 14.39631 14.40594 14.40831 14.41499 14.44070 14.44827 14.45255 14.45923 14.46686 14.47948 14.48470 14.49211 14.49646 14.50543 14.52701 14.67064 14.67603 14.68255 14.68480 14.68857 14.70068 14.71025 14.71815 15.05349 15.05556 15.06608 15.07056 15.07111 15.07839 15.08606 15.09062 50.00195 50.01372 50.03082 50.03858 50.04516 50.05454 50.08453 50.09158 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 -0.762585 0.467985 0.286548 0.290037 0.314866 -0.835384 0.422429 -0.846435 0.429512 0.401709 0.415585 -0.774251 0.465967 -0.738233 0.456418 -0.764339 0.292327 0.470401 -0.795841 0.400572 0.388740 -0.732321 0.307922 0.438372 -0.00000 -1.5472 -1.3645 3.2447 3.8450 -53.6929 -45.2339 -61.6189 -2.6492 14.3878 9.6070 -0.1777 8.2813 -8.1037 -2.6492 14.3878 9.6070 -7.2843 -25.3046 16.7283 -4.8187 -37.6796 4.5622 -7.6096 26.9468 16.0620 5.9901 -1459.5316 -550.0455 -485.2886 40.3366 143.2998 -30.7905 57.9604 32.0858 40.9280 -216.9827 -248.1292 -175.9296 23.0634 44.5359 -15.5219 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-211 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8667368 RMSD=8.666e-09 Dipole=0.5532172,-0.235775,-1.3880579 Quadrupole=8.0213278,4.7518427,-12.7731705,-0.3854856,6.4231018,-6.3238247 PG=C01 [X(H16O8)] 0 2.1105563181 1.2615859614 2.3952561095 0 1.8742369421 1.6976311722 1.548059166 0 2.9555783677 0.8265066001 2.2280959801 0 -2.3001874964 -2.6709654475 -0.1704650079 0 -2.5015392338 0.2085335867 -2.5153876412 0 -1.3843248496 1.3635672085 0.5882820099 0 -1.001184894 0.6467358841 1.1402448958 0 -0.0115762075 -0.5691914491 2.0904059746 0 0.747492208 0.0181674538 2.2869311569 0 -1.6197627693 0.9299682743 -0.2562469067 0 0.2988227437 -1.1144298437 1.3394699684 0 -1.7643583375 -2.5717571254 -0.96713982 0 -0.8423356558 -2.4647946979 -0.6448617033 0 -1.8250909175 0.0259781836 -1.8521736968 0 -1.9301241924 -0.9197234633 -1.5963046471 0 1.1221661496 2.2864456806 0.0198940113 0 1.1713424943 3.2209543752 -0.2161477749 0 0.1711542823 2.099573154 0.2161848571 0 0.9767655137 0.2134824092 -1.9031381317 0 1.1415954322 0.9740072846 -1.3115046161 0 0.0068764753 0.218665824 -2.0317511478 0 0.8115901817 -1.9353915728 -0.2116472818 0 1.565239776 -2.5354879463 -0.2647328886 0 0.9947123871 -1.1937141011 -0.8382585777