Gaussian 16 GINC-CIBELES2-122 LAMSABHI Optimization 9-agua-BF3/ CONF32 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7298,-.9474,1.2727;2.0233,-1.4733,1.0172;.1988,-.4653,.0726;-.0858,-2.0093,1.7247;1.0396,-.1081,3.0802;-.7394,1.2158,1.9444;-.278,-1.4526,-2.2906;-.7319,2.4332,.367;-2.5357,-3.1654,-.1251;-2.0559,1.1779,1.1264;-1.3381,-2.3386,.3869;1.0067,-.669,-2.5285;2.4249,1.2602,-.5919;2.0647,1.5741,.8659;-2.7113,-.7961,-.2842;-3.9614,.1371,-.3349;-2.0534,.9322,-1.6815;-.7965,.6131,-2.5487;.7364,2.476,-.36;-.6638,2.1624,-1.281;3.5708,-.6274,-1.7897;2.5437,-.9297,-.671;.77,.1584,2.1993;-1.4277,1.7857,1.5495;-2.0247,-2.373,-.2978;.1202,-.8149,-2.8908;2.1737,1.9909,.0014;-3.0039,.1433,-.2869;-1.3535,1.3564,-2.2123;-.2397,2.7292,-.4882;2.6977,-.3953,-1.4675; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121525/Gau-142763.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121525/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF32 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF32 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 4 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 22 11 23 23 24 26 24 30 25 24 28 25 26 31 27 31 27 25 28 28 28 29 26 29 27 30 29 30 31 31 1.4195 1.398 1.4133 1.4432 1.8483 1.8618 0.9591 1.8604 0.977 0.9619 1.5171 1.0302 0.9586 0.9711 1.9916 0.9703 0.9687 2.015 0.9742 1.8925 0.9659 1.7199 0.9839 0.9587 1.863 0.9754 1.7311 0.9879 1.5594 1.0165 1.4116 1.0629 0.9592 0.9714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 23 24 28 2 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 12 12 12 13 13 21 1 1 1 1 1 1 2 4 6 10 17 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 22 11 24 28 29 31 5 6 6 8 10 10 11 15 15 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 13 21 22 21 22 22 108.6219 107.7578 111.9672 108.3298 107.3069 112.7359 108.1798 106.9325 163.4372 160.4313 163.2517 162.8051 112.6211 108.9601 120.7864 103.9388 105.4748 102.9536 106.2231 122.9319 104.1519 104.202 101.7936 106.6427 104.51 109.2587 103.7473 110.6381 120.95 93.9186 106.9138 104.7515 118.3514 105.227 103.8819 112.2544 106.4177 105.989 110.146 103.9738 123.6525 102.9415 119.8896 94.5288 106.6559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 24 4 26 27 25 26 27 29 24 4 26 27 25 26 27 29 8 11 12 13 15 18 19 20 8 11 12 13 15 18 19 20 30 25 31 31 28 29 30 30 30 25 31 31 28 29 30 30 2 7 3 1 3 1 1 1 2 7 3 1 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.2235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.905 170.2802 167.1855 173.8961 171.8577 173.8352 177.0965 174.6737 188.9144 178.6283 180.4626 178.571 184.8525 175.7274 186.961 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3 4 23 2 3 23 2 2 3 3 4 4 1 1 1 24 24 23 23 6 6 10 10 28 28 24 24 24 9 9 9 11 11 11 7 7 12 12 7 7 7 18 18 18 13 13 14 14 14 14 14 19 19 19 29 29 29 28 28 17 17 18 18 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 6 6 6 6 24 24 24 24 10 10 10 10 10 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 17 17 17 17 17 29 29 29 29 22 22 22 2 2 2 4 4 4 23 23 23 23 23 23 22 25 25 23 23 24 24 30 30 30 30 24 24 28 28 28 28 28 28 28 28 28 29 29 29 29 31 31 31 31 31 31 30 30 30 30 31 31 31 31 31 31 28 28 28 29 29 30 30 30 30 31 31 31 22 22 22 11 11 11 5 6 5 6 5 6 31 9 15 1 5 8 10 19 20 19 20 6 8 15 16 17 10 16 17 10 16 17 17 20 17 20 13 21 22 13 21 22 8 20 8 20 12 21 22 12 21 22 10 15 16 18 20 8 19 8 19 12 13 21 12.7527 129.9062 -105.5688 -111.1819 6.1611 124.7565 -66.7714 156.3874 174.1287 37.2875 54.9375 -81.9037 41.6635 171.4498 -58.6807 -57.8177 169.4871 -23.5844 84.3762 -11.2732 103.7167 -119.8514 -4.8614 -102.1141 6.558 103.2497 -130.71 -4.1193 118.8374 -16.0597 -142.9131 -1.8379 -136.735 96.4115 -12.0744 97.197 -119.7414 -10.47 -101.8346 114.8982 -4.7767 2.8397 -140.4275 99.8976 111.8602 -0.8 1.9147 -110.7455 107.4757 -106.2612 4.0451 0.5244 146.7874 -102.9062 30.8814 -81.661 159.3963 84.3357 -33.8012 5.5457 119.0635 -106.4566 7.0611 -88.1563 17.3146 140.3722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1125.1259169899 31 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= 394 RedAO= T EigKep= 1.10D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 24 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00154 0.00300 0.00394 0.00489 0.00547 0.00651 0.00712 0.00955 0.01146 0.01413 0.01491 0.01725 0.01770 0.02068 0.02261 0.02463 0.02582 0.02721 0.02932 0.03107 0.03369 0.03619 0.03857 0.04161 0.04248 0.04443 0.04823 0.04875 0.04998 0.05085 0.05506 0.05738 0.05852 0.06148 0.06299 0.06450 0.06586 0.06835 0.07042 0.07237 0.07471 0.07831 0.08233 0.08592 0.08943 0.09133 0.09214 0.09674 0.09734 0.09926 0.10171 0.10415 0.10985 0.11634 0.11818 0.12429 0.12943 0.13144 0.13822 0.15466 0.16917 0.19142 0.19537 0.19910 0.34895 0.37853 0.39800 0.40481 0.42798 0.43817 0.45308 0.48325 0.49220 0.49620 0.50530 0.51301 0.51456 0.52117 0.52284 0.53201 0.54441 0.55429 0.55554 0.55693 0.55847 0.57050 -3.00531331e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.70125 2.66170 2.68896 2.73628 3.36706 3.43251 1.81734 3.55900 1.84802 1.83214 2.91299 1.94244 1.81849 1.84319 3.62559 1.84588 1.83810 3.73819 1.84453 3.60927 1.84181 3.37155 1.85818 1.81867 3.62095 1.84161 3.30168 1.87146 2.93959 1.93203 2.78074 1.98020 1.81890 1.84587 1.89246 1.88469 1.95285 1.88701 1.86450 1.97963 1.91883 1.80660 2.80532 2.84081 2.77389 2.78470 1.96343 1.81881 2.14228 1.81301 1.84452 1.81239 1.86165 2.19639 1.78728 1.82160 1.77236 1.83197 1.82854 1.90477 1.80552 1.94869 2.09158 1.62581 1.86076 1.77577 2.13449 1.81574 1.81791 1.96181 1.83363 1.82670 1.91141 1.86498 2.11390 1.74777 2.13478 1.62888 1.86261 3.00097 3.03892 3.03162 2.86948 2.98399 2.96549 3.00872 3.08623 3.04978 3.39306 3.14887 3.10358 3.10154 3.25840 3.04747 3.28655 0.24696 2.28765 -1.80494 -1.73385 0.31037 2.37467 -1.12594 2.79869 3.08867 0.73011 1.01140 -1.34716 0.51103 2.69131 -1.26783 -1.11342 2.91470 -0.40491 1.49727 -0.11364 1.85971 -2.01476 -0.04141 -1.93089 -0.02827 1.83299 -2.25779 0.01860 2.36645 0.02157 -2.24421 0.23392 -2.11095 1.90645 -0.28296 1.60771 -2.15211 -0.26144 -1.59560 2.11462 0.07895 0.23358 -2.33938 1.90814 2.01265 0.09593 0.09489 -1.82183 1.65413 -2.02011 -0.09520 -0.19522 2.41373 -1.94455 0.81727 -1.15294 3.06234 1.18494 -0.87313 0.14248 2.07551 -1.78805 0.14498 -1.38309 0.49812 2.68343 -0.00001 0.00003 0.00005 -0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00014 -0.00013 0.00011 -0.00027 -0.00040 -0.00004 0.00067 -0.00005 0.00002 -0.00006 -0.00006 0.00002 0.00001 0.00025 0.00005 0.00002 -0.00054 -0.00001 0.00063 -0.00001 -0.00037 0.00004 0.00002 -0.00012 0.00002 -0.00021 0.00001 0.00060 -0.00011 0.00002 0.00000 0.00001 -0.00004 0.00003 -0.00000 -0.00003 0.00004 -0.00017 0.00013 0.00018 -0.00052 0.00036 0.00020 -0.00094 -0.00025 0.00028 0.00023 -0.00002 -0.00010 -0.00008 -0.00060 -0.00011 0.00032 0.00070 0.00008 0.00018 0.00007 0.00005 -0.00061 -0.00015 -0.00029 -0.00043 0.00048 0.00006 -0.00006 0.00027 0.00010 0.00018 -0.00041 0.00014 0.00019 0.00023 -0.00068 -0.00003 0.00061 0.00025 0.00004 0.00008 -0.00017 0.00144 0.00054 0.00010 -0.00036 0.00033 0.00008 0.00001 0.00011 -0.00099 -0.00032 0.00069 0.00082 -0.00004 -0.00004 -0.00018 -0.00059 -0.00053 -0.00038 -0.00095 -0.00090 -0.00100 -0.00013 -0.00052 -0.00005 -0.00043 -0.00007 -0.00045 -0.00030 0.00016 0.00083 0.00114 0.00050 -0.00081 -0.00153 -0.00000 0.00034 0.00030 0.00064 -0.00264 -0.00300 0.00295 0.00236 0.00285 -0.00076 0.00037 -0.00028 -0.00125 -0.00011 -0.00076 -0.00011 0.00011 -0.00030 -0.00008 -0.00054 0.00011 -0.00040 -0.00016 0.00049 -0.00002 -0.00000 -0.00038 0.00019 -0.00018 0.00007 -0.00064 -0.00054 0.00030 -0.00041 -0.00031 -0.00084 -0.00066 -0.00084 0.00010 0.00044 0.00029 0.00064 0.00023 0.00058 0.00105 0.00044 0.00075 -0.00004 0.00000 0.00015 -0.00006 0.00011 0.00052 0.00001 -0.00048 0.00001 -0.00001 0.00019 -0.00005 0.00000 0.00000 -0.00053 -0.00003 -0.00001 0.00013 0.00002 -0.00033 -0.00001 0.00014 -0.00001 -0.00000 0.00018 -0.00001 -0.00005 0.00001 -0.00012 0.00004 0.00021 -0.00005 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00010 0.00010 -0.00003 -0.00001 0.00020 -0.00007 -0.00001 0.00022 0.00005 -0.00011 -0.00014 0.00012 0.00009 0.00006 0.00007 -0.00001 0.00016 -0.00046 0.00003 0.00012 -0.00010 0.00003 0.00007 -0.00004 -0.00025 -0.00001 0.00000 0.00002 0.00003 0.00019 -0.00006 0.00001 0.00017 -0.00002 -0.00004 -0.00005 0.00020 0.00004 -0.00022 -0.00006 -0.00004 -0.00004 0.00005 -0.00051 0.00007 0.00011 0.00031 -0.00019 -0.00008 -0.00017 0.00011 0.00008 0.00023 -0.00007 -0.00050 0.00014 0.00009 0.00016 0.00029 0.00018 0.00015 0.00016 0.00011 0.00015 0.00007 0.00012 -0.00001 0.00003 0.00006 0.00011 -0.00042 -0.00010 -0.00012 -0.00021 -0.00001 0.00012 0.00026 0.00004 -0.00001 -0.00008 -0.00014 -0.00022 -0.00008 0.00027 0.00005 0.00028 0.00016 0.00018 0.00012 0.00037 0.00039 0.00033 0.00013 0.00009 0.00010 0.00007 0.00017 -0.00004 0.00012 0.00029 0.00008 0.00024 -0.00029 -0.00020 -0.00031 -0.00021 -0.00023 0.00006 -0.00001 -0.00024 0.00006 -0.00001 -0.00041 -0.00016 -0.00032 0.00041 0.00024 0.00003 -0.00009 0.00008 -0.00004 0.00016 0.00033 0.00024 -0.00005 0.00015 0.00002 0.00005 -0.00016 0.00012 -0.00003 0.00018 -0.00004 0.00001 0.00013 -0.00011 0.00003 0.00001 -0.00028 0.00002 0.00001 -0.00041 0.00001 0.00030 -0.00002 -0.00023 0.00003 0.00001 0.00006 0.00001 -0.00026 0.00002 0.00049 -0.00007 0.00024 -0.00005 0.00001 -0.00003 0.00004 -0.00001 -0.00001 -0.00006 -0.00007 0.00010 0.00017 -0.00032 0.00029 0.00020 -0.00072 -0.00020 0.00018 0.00009 0.00009 -0.00001 -0.00002 -0.00053 -0.00012 0.00047 0.00024 0.00011 0.00030 -0.00003 0.00008 -0.00054 -0.00019 -0.00053 -0.00045 0.00048 0.00008 -0.00004 0.00047 0.00003 0.00019 -0.00025 0.00013 0.00015 0.00018 -0.00048 0.00001 0.00038 0.00020 0.00000 0.00004 -0.00012 0.00093 0.00061 0.00021 -0.00005 0.00014 -0.00001 -0.00016 0.00022 -0.00091 -0.00009 0.00061 0.00032 0.00011 0.00005 -0.00002 -0.00030 -0.00035 -0.00024 -0.00079 -0.00078 -0.00084 -0.00006 -0.00040 -0.00006 -0.00040 -0.00001 -0.00034 -0.00071 0.00006 0.00071 0.00093 0.00049 -0.00069 -0.00128 0.00004 0.00032 0.00023 0.00050 -0.00286 -0.00308 0.00322 0.00241 0.00314 -0.00061 0.00055 -0.00015 -0.00088 0.00028 -0.00043 0.00002 0.00021 -0.00020 -0.00001 -0.00037 0.00008 -0.00028 0.00013 0.00057 0.00022 -0.00029 -0.00058 -0.00011 -0.00040 -0.00016 -0.00058 -0.00054 0.00006 -0.00036 -0.00032 -0.00125 -0.00081 -0.00116 0.00050 0.00069 0.00032 0.00055 0.00031 0.00054 0.00121 0.00077 0.00099 2.70121 2.66185 2.68898 2.73633 3.36689 3.43263 1.81731 3.55919 1.84798 1.83214 2.91312 1.94234 1.81851 1.84320 3.62531 1.84590 1.83812 3.73779 1.84454 3.60957 1.84179 3.37131 1.85821 1.81869 3.62101 1.84161 3.30141 1.87148 2.94007 1.93196 2.78098 1.98015 1.81891 1.84584 1.89250 1.88468 1.95284 1.88695 1.86443 1.97973 1.91900 1.80628 2.80561 2.84100 2.77317 2.78450 1.96361 1.81890 2.14237 1.81300 1.84450 1.81186 1.86153 2.19686 1.78752 1.82171 1.77266 1.83194 1.82861 1.90423 1.80533 1.94816 2.09113 1.62629 1.86084 1.77573 2.13495 1.81577 1.81810 1.96156 1.83376 1.82685 1.91159 1.86450 2.11391 1.74815 2.13498 1.62888 1.86265 3.00085 3.03984 3.03223 2.86969 2.98394 2.96563 3.00871 3.08606 3.05000 3.39215 3.14878 3.10419 3.10186 3.25851 3.04752 3.28653 0.24666 2.28730 -1.80517 -1.73465 0.30959 2.37382 -1.12600 2.79829 3.08861 0.72971 1.01140 -1.34750 0.51032 2.69138 -1.26712 -1.11249 2.91519 -0.40560 1.49598 -0.11359 1.86003 -2.01453 -0.04091 -1.93374 -0.03135 1.83621 -2.25539 0.02174 2.36584 0.02212 -2.24436 0.23304 -2.11067 1.90603 -0.28294 1.60791 -2.15231 -0.26146 -1.59597 2.11469 0.07867 0.23371 -2.33881 1.90835 2.01236 0.09536 0.09478 -1.82222 1.65396 -2.02069 -0.09574 -0.19516 2.41338 -1.94487 0.81602 -1.15375 3.06118 1.18544 -0.87245 0.14280 2.07606 -1.78774 0.14552 -1.38188 0.49888 2.68442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.001658 0.000416 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.263141e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 4 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 22 11 23 23 24 26 24 30 25 24 28 25 26 31 27 31 27 25 28 28 28 29 26 29 27 30 29 30 31 31 1.4294 1.4085 1.4229 1.448 1.7818 1.8164 0.9617 1.8833 0.9779 0.9695 1.5415 1.0279 0.9623 0.9754 1.9186 0.9768 0.9727 1.9782 0.9761 1.9099 0.9746 1.7841 0.9833 0.9624 1.9161 0.9745 1.7472 0.9903 1.5556 1.0224 1.4715 1.0479 0.9625 0.9768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 23 24 28 2 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 12 12 12 13 13 21 1 1 1 1 1 1 2 4 6 10 17 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 22 11 24 28 29 31 5 6 6 8 10 10 11 15 15 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 13 21 22 21 22 22 108.43 107.9847 111.8903 108.1175 106.8278 113.4244 109.9407 103.5104 160.7333 162.7664 158.9321 159.5514 112.4963 104.2101 122.7436 103.8781 105.6835 103.8422 106.6649 125.8439 102.4033 104.3698 101.5485 104.9643 104.7675 109.1353 103.4485 111.652 119.8386 93.152 106.6136 101.7443 122.2972 104.034 104.1588 112.4032 105.0593 104.6623 109.5158 106.8552 121.1175 100.1397 122.314 93.3277 106.7197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 24 4 26 27 25 26 27 29 24 4 26 27 25 26 27 8 11 12 13 15 18 19 20 8 11 12 13 15 18 19 30 25 31 31 28 29 30 30 30 25 31 31 28 29 30 2 7 3 1 3 1 1 1 2 7 3 1 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.1172 173.6988 164.409 170.9702 169.9101 172.3868 176.8278 174.7395 194.408 180.417 177.8218 177.7049 186.6927 174.6071 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 4 23 2 3 23 2 2 3 3 4 4 1 1 1 24 24 23 23 6 6 10 10 28 28 24 24 24 9 9 9 11 11 11 7 7 12 12 7 7 7 18 18 18 13 13 14 14 14 14 14 19 19 19 29 29 29 28 28 17 17 18 18 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 6 6 6 6 24 24 24 24 10 10 10 10 10 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 17 17 17 17 17 29 29 29 29 22 22 2 2 2 4 4 4 23 23 23 23 23 23 22 25 25 23 23 24 24 30 30 30 30 24 24 28 28 28 28 28 28 28 28 28 29 29 29 29 31 31 31 31 31 31 30 30 30 30 31 31 31 31 31 31 28 28 28 29 29 30 30 30 30 31 31 22 22 22 11 11 11 5 6 5 6 5 6 31 9 15 1 5 8 10 19 20 19 20 6 8 15 16 17 10 16 17 10 16 17 17 20 17 20 13 21 22 13 21 22 8 20 8 20 12 21 22 12 21 22 10 15 16 18 20 8 19 8 19 12 13 14.1496 131.0726 -103.4154 -99.3425 17.783 136.0583 -64.5116 160.3529 176.9676 41.832 57.9491 -77.1864 29.2801 154.2008 -72.6414 -63.794 167.0002 -23.1994 85.787 -6.5109 106.5536 -115.4372 -2.3728 -110.6318 -1.6196 105.0225 -129.3621 1.0658 135.5873 1.2357 -128.5837 13.4029 -120.9487 109.2318 -16.2127 92.1147 -123.307 -14.9796 -91.4213 121.1586 4.5235 13.3833 -134.0368 109.3281 115.3165 5.4966 5.4369 -104.383 94.7745 -115.7435 -5.4544 -11.1854 138.2967 -111.4142 46.8263 -66.0583 175.4591 67.8918 -50.0267 8.1636 118.9177 -102.4476 8.3065 -79.2453 28.54 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0353671700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7298,-.9473,1.2727;2.0233,-1.4733,1.0172;.1988,-.4653,.0726;-.0858,-2.0093,1.7247;1.0396,-.1081,3.0802;-.7394,1.2158,1.9444;-.278,-1.4526,-2.2906;-.7319,2.4332,.367;-2.5357,-3.1654,-.1251;-2.0559,1.1779,1.1264;-1.3381,-2.3386,.3869;1.0067,-.669,-2.5285;2.4249,1.2602,-.5919;2.0647,1.5741,.8659;-2.7113,-.7961,-.2842;-3.9614,.1371,-.3349;-2.0533,.9322,-1.6815;-.7965,.6131,-2.5487;.7364,2.476,-.36;-.6638,2.1624,-1.281;3.5708,-.6274,-1.7897;2.5437,-.9297,-.671;.77,.1584,2.1993;-1.4277,1.7857,1.5495;-2.0247,-2.373,-.2978;.1202,-.8149,-2.8908;2.1737,1.9909,.0014;-3.0039,.1433,-.2869;-1.3535,1.3564,-2.2123;-.2397,2.7292,-.4882;2.6977,-.3953,-1.4675; 0.000000 1.419503 0.000000 1.398010 2.288404 0.000000 1.413261 2.288233 2.279130 0.000000 2.016800 2.662260 3.143254 2.592015 0.000000 2.699771 3.965230 2.685073 3.298026 2.491492 0.000000 3.737386 4.029608 2.605194 4.058295 5.691182 5.026729 0.000000 3.792785 4.824401 3.058508 4.690128 4.118017 1.992519 4.729549 0.000000 4.187720 4.995219 3.848023 3.280300 5.692418 5.167610 3.566575 5.902562 0.000000 3.506868 4.866239 2.982313 3.794466 3.879844 1.550397 4.664339 1.976150 4.545401 0.000000 2.645049 3.527680 2.443400 1.861806 4.228746 3.926584 3.012972 4.810251 1.542737 3.664457 0.000000 3.821399 3.775183 2.731294 4.591259 5.636786 5.158242 1.523490 4.585928 4.955490 5.113546 4.096965 0.000000 3.350074 3.197191 2.893808 4.728593 4.156383 4.055484 4.189315 3.501614 6.664153 4.799628 5.298033 3.079522 0.000000 2.881881 3.051458 2.875753 4.266528 2.963773 3.025576 4.961129 2.967839 6.678974 4.147745 5.207477 4.203918 1.534098 0.000000 3.779952 4.956659 2.950542 3.521533 5.085457 3.592042 3.221431 3.843247 2.381113 2.513175 2.171568 4.344710 5.541075 5.454436 0.000000 5.076143 6.343274 4.223278 4.885616 6.060737 4.091448 4.463046 4.024204 3.603142 2.617172 3.678567 5.490265 6.489351 6.310332 1.560754 0.000000 4.472756 5.448644 3.178379 4.911813 5.772532 3.866996 3.034770 2.862817 4.409637 2.818581 3.935486 3.555976 4.620559 4.884619 2.317789 2.466967 0.000000 4.400886 5.001969 3.004190 5.064063 5.964590 4.533680 2.145359 3.437817 4.814172 3.925740 4.198135 2.212605 3.824280 4.557348 3.283391 3.891558 1.560023 0.000000 3.792753 4.376005 3.021153 5.014008 4.313307 3.012660 4.493327 1.639070 6.525891 3.419248 5.295477 3.829666 2.093551 2.020016 4.753867 5.247902 3.451464 3.257380 0.000000 4.258425 5.071520 3.079184 5.174186 5.203583 3.362289 3.773088 1.671571 5.764192 2.950057 4.847297 3.516168 3.290727 3.521349 3.733489 3.983891 1.898641 2.006218 1.705048 0.000000 4.189519 3.314975 3.855495 5.256567 5.513014 5.993189 3.967999 5.703752 6.819217 6.589556 5.635857 2.668725 2.512146 3.763995 6.462192 7.709358 5.837374 4.603032 4.439468 5.096407 0.000000 2.658669 1.848333 2.503405 3.717426 4.124219 4.713985 3.295226 4.807959 5.576448 5.369220 4.262905 2.424979 2.194471 2.976681 5.270915 6.600495 5.061642 4.130698 3.868005 4.496764 1.548493 0.000000 1.443211 2.372875 2.288610 2.378390 0.959081 1.860419 4.883900 3.284442 5.232388 3.189975 3.736805 4.805428 3.426784 2.336286 4.381566 5.367312 4.861063 5.020339 3.452825 4.264276 4.937008 3.545193 0.000000 3.492954 4.776330 3.145402 4.029089 3.466526 0.976953 5.153110 1.517115 5.342746 0.971098 4.285975 5.346180 4.438928 3.564923 3.416976 3.562086 3.399887 4.309160 2.967523 2.955936 6.477524 5.298645 2.810667 0.000000 3.476488 4.350226 2.953045 2.825258 5.092176 4.422502 2.805246 5.021234 0.958583 3.825969 0.970288 4.131443 5.751951 5.801445 1.719943 3.170546 3.583206 3.936009 5.580336 4.836188 6.048328 4.805465 4.522539 4.589470 0.000000 4.209934 4.396270 2.984992 4.771962 6.082572 5.314232 0.961929 4.678671 4.497476 4.984375 3.897603 0.968744 3.860408 4.858130 3.848610 4.908926 3.039556 1.731065 4.196996 3.474247 3.626876 3.288452 5.222830 5.373553 3.708295 0.000000 3.512000 3.613150 3.152462 4.906801 3.894988 3.586316 4.808514 2.961785 6.984390 4.451486 5.588006 3.851937 0.974203 0.965858 5.631364 6.417851 4.671308 4.150113 1.559402 3.118560 3.466357 3.019720 3.187269 3.925388 6.062944 4.522665 0.000000 4.190755 5.439349 3.279813 4.146810 5.267888 3.355152 3.740594 3.291396 3.345555 1.991640 3.064167 4.665754 5.550884 5.391375 0.983900 0.958674 1.862964 3.195200 4.408738 3.246754 6.788155 5.663444 4.519246 2.924790 2.700110 4.178277 5.504946 0.000000 4.668252 5.462543 3.308969 5.332486 5.990191 4.204115 3.008867 2.863351 5.118650 3.416390 4.517687 3.126166 4.112368 4.605091 3.192855 3.436874 0.975442 0.987920 3.008713 1.411607 5.325698 4.773889 5.040446 3.786932 4.245479 2.710514 4.212426 2.811116 0.000000 4.190123 5.004749 3.272804 5.232001 4.734973 2.908112 4.553791 1.030185 6.336330 2.882987 5.258771 4.154958 3.044452 2.911650 4.310208 4.537982 2.818247 3.005557 1.016519 1.062855 5.242160 4.600817 3.853607 2.540410 5.408710 4.296794 2.570837 3.790526 2.469331 0.000000 3.418498 2.791166 2.936206 4.532455 4.849107 5.103906 3.263457 4.809218 6.071580 5.639118 4.847971 2.014963 1.892532 3.118369 5.551420 6.775632 4.937645 3.794083 3.649304 4.228006 0.959167 0.971439 4.179453 5.556781 5.251706 2.974121 2.850651 5.847403 4.476112 4.398794 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1366,1.2912,-.4745;2.3868,1.293,.1978;.2785,.4033,.1811;.5916,2.5914,-.3745;1.7618,1.4488,-2.3854;-.3878,.1894,-2.4112;-.6219,.1232,2.6096;-.9092,-1.6255,-1.7754;-2.0652,3.1749,1.4588;-1.8462,.1105,-1.8912;-.8927,2.4727,.743;.4607,-.947,2.5482;2.0482,-1.8841,.0814;2.0103,-1.3142,-1.3424;-2.568,1.1752,.2679;-3.9003,.67,-.3689;-2.4837,-1.1223,.5621;-1.4406,-1.5958,1.621;.3259,-2.3761,-1.0022;-1.2034,-2.2601,-.2572;3.1012,-1.2036,2.2584;2.417,-.1414,1.3631;1.2586,.841,-1.8402;-1.216,-.3227,-2.4897;-1.7132,2.3117,1.2353;-.4613,-.8041,2.8088;1.8568,-2.1263,-.8425;-2.9676,.4654,-.2839;-1.9894,-1.9082,.8613;-.6763,-2.4226,-1.1657;2.3084,-1.0265,1.7484; 0.4921516 0.4558107 0.4110125 -24.63966 -24.63946 -24.63946 -19.16875 -19.16213 -19.15837 -19.15621 -19.14659 -19.13736 -19.13551 -19.13527 -19.12235 -6.84706 -1.19994 -1.15409 -1.15174 -1.07954 -1.05478 -1.05341 -1.04145 -1.03690 -1.03363 -1.02660 -1.01686 -1.00721 -0.58325 -0.58156 -0.57765 -0.57181 -0.57037 -0.56464 -0.55455 -0.55077 -0.54700 -0.54374 -0.52875 -0.50221 -0.49817 -0.45627 -0.44366 -0.44024 -0.43201 -0.42198 -0.41835 -0.41738 -0.41335 -0.41081 -0.40442 -0.39364 -0.38573 -0.38136 -0.36864 -0.35967 -0.35713 -0.35594 -0.34974 -0.34183 -0.33725 -0.33441 -0.32630 -0.32138 -0.02246 -0.00390 0.00662 0.02069 0.04542 0.05274 0.05955 0.07088 0.07695 0.08859 0.10323 0.10745 0.11630 0.12335 0.12756 0.13341 0.13480 0.13864 0.14517 0.15445 0.15740 0.16250 0.17177 0.17465 0.18087 0.18661 0.19082 0.19618 0.19838 0.20632 0.20763 0.21691 0.21933 0.22474 0.22774 0.23075 0.23502 0.23863 0.24462 0.24873 0.25218 0.26302 0.26905 0.27181 0.27307 0.28413 0.29033 0.29452 0.29766 0.30304 0.31129 0.32036 0.32721 0.33306 0.33721 0.34110 0.35108 0.36648 0.37247 0.38034 0.38787 0.40666 0.41817 0.42631 0.43357 0.44965 0.46094 0.46902 0.47667 0.48567 0.49650 0.50475 0.50749 0.51635 0.52174 0.52406 0.53006 0.53743 0.55021 0.55722 0.57160 0.57923 0.59144 0.59810 0.60023 0.61130 0.61612 0.63027 0.63706 0.64009 0.65072 0.66029 0.67038 0.67609 0.68115 0.78320 0.93734 0.94354 0.95492 0.96377 0.96685 0.97454 0.98369 0.99125 1.00143 1.00410 1.01176 1.01879 1.01999 1.02780 1.03571 1.04788 1.05350 1.05626 1.06227 1.06715 1.07488 1.08029 1.09150 1.09805 1.10760 1.11671 1.12286 1.14152 1.19437 1.20099 1.21461 1.24578 1.25613 1.26044 1.26765 1.27906 1.28604 1.30664 1.32381 1.33699 1.33879 1.34991 1.36040 1.36376 1.38110 1.38440 1.39205 1.39986 1.40543 1.41941 1.42796 1.43664 1.44341 1.46714 1.48276 1.49005 1.50526 1.51327 1.52178 1.53261 1.54795 1.55782 1.57122 1.57679 1.60208 1.61486 1.61744 1.62894 1.64818 1.66930 1.67720 1.68265 1.68921 1.69577 1.71846 1.74467 1.75738 1.77349 1.78045 1.78990 1.80319 1.81673 1.83554 1.84255 1.86323 1.97193 1.98276 2.01779 2.02501 2.03170 2.04542 2.07681 2.08706 2.14221 2.16294 2.18279 2.20350 2.23405 2.24036 2.27247 2.28884 2.32038 2.33816 2.34938 2.37246 2.37887 2.39424 2.43442 2.44300 2.47147 2.48310 2.51462 2.52731 2.60459 2.63852 2.65183 2.66813 2.67203 2.69181 2.70131 2.71016 2.73536 2.75081 2.79350 2.80232 2.83874 2.85596 2.96751 3.05585 3.06281 3.06458 3.08854 3.09826 3.11769 3.12014 3.12244 3.12964 3.13400 3.13564 3.13795 3.14296 3.15665 3.17377 3.22046 3.23722 3.29099 3.29798 3.30412 3.31262 3.32220 3.32536 3.33666 3.34619 3.36293 3.51717 3.54341 3.65723 3.66591 3.69126 3.70213 3.70619 3.72320 3.74559 3.78733 3.81332 3.81735 3.84488 3.85070 3.85408 3.87257 3.87719 3.88269 3.89159 3.89542 3.89817 3.90574 3.92120 3.92353 3.93046 3.94667 3.97338 3.98075 4.11323 4.24348 4.26797 4.37704 4.65855 4.71073 4.96992 4.97799 4.99418 5.00174 5.00441 5.01759 5.03843 5.07880 5.21191 5.31348 5.36006 5.38034 5.39975 5.41732 5.43280 5.45628 5.48809 5.58463 5.62898 5.63651 5.64656 5.66632 5.68613 5.71370 5.73638 5.74635 5.83030 6.34219 6.39264 6.41586 6.43117 6.52122 6.56571 6.58230 6.65425 6.68054 14.59694 49.87360 49.88329 49.89570 49.90391 49.91328 49.92618 49.94283 49.95230 49.97351 66.85132 66.85334 66.88181 1-A. -0.8778 2.8087 1.0165 3.1133 -64.1405 -85.1231 -84.5342 -14.3874 3.2472 -0.1598 13.7921 -7.1905 -6.6016 -14.3874 3.2472 -0.1598 -31.3987 52.9880 -4.1036 -19.0191 25.4905 17.6726 42.2924 25.9306 18.9106 -27.8290 -1136.1525 -1291.8950 -1211.9693 -127.9416 98.7812 -104.0634 24.9399 0.1361 -3.5671 -454.1446 -361.9823 -379.3305 -27.9457 -10.9963 -27.1390 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6959,-.8652,1.2668;1.9551,-1.4729,.9691;.1506,-.3613,.0699;-.1751,-1.8774,1.7582;1.1641,-.0032,3.0345;-.748,1.2456,1.9319;-.4626,-1.4767,-2.0167;-.716,2.4772,.3388;-2.1425,-3.1884,-.5418;-2.0416,1.1528,1.0708;-1.1839,-2.3087,.3106;.8701,-.7966,-2.3565;2.4121,1.1979,-.5135;1.9285,1.4193,.9373;-2.6378,-.7736,-.3341;-3.9437,.0721,-.217;-2.088,1.0176,-1.7106;-.8402,.5903,-2.5224;.7661,2.4731,-.3329;-.6113,2.2224,-1.2811;3.4321,-.7155,-1.8693;2.4923,-.9909,-.66;.8387,.2589,2.1683;-1.4441,1.787,1.5092;-1.748,-2.3124,-.4869;-.0271,-.9457,-2.7011;2.1396,1.8949,.1131;-2.9849,.1435,-.2605;-1.3553,1.3865,-2.2367;-.1962,2.7778,-.4954;2.6009,-.4477,-1.4645; 0.000000 1.429443 0.000000 1.408513 2.302231 0.000000 1.422937 2.307404 2.292412 0.000000 2.021662 2.655507 3.153473 2.633451 0.000000 2.642441 3.952616 2.618444 3.179797 2.535966 0.000000 3.535140 3.841835 2.444145 3.806989 5.507430 4.804467 0.000000 3.745152 4.809840 2.979940 4.611878 4.117483 2.013872 4.609256 0.000000 4.089581 4.692060 3.691190 3.298375 5.819702 5.265329 2.815558 5.908379 0.000000 3.406526 4.783012 2.845986 3.624622 3.932994 1.556726 4.351967 2.011707 4.632109 0.000000 2.555725 3.314406 2.373015 1.816405 4.271796 3.930812 2.574635 4.808752 1.555405 3.646250 0.000000 3.628185 3.562894 2.568053 4.380892 5.457063 5.017874 1.534333 4.527486 4.253234 4.901499 3.690425 0.000000 3.220373 3.088621 2.808115 4.616429 3.948214 3.995987 4.204292 3.485390 6.323266 4.727248 5.089783 3.122823 0.000000 2.616640 2.892475 2.661529 3.995919 2.646927 2.860552 4.778035 2.910413 6.323863 3.981215 4.896697 4.108463 1.545206 0.000000 3.699307 4.825088 2.847492 3.414808 5.137631 3.575313 2.838477 3.835791 2.473852 2.457640 2.210424 4.049249 5.423990 5.222630 0.000000 4.960488 6.212014 4.127147 4.680200 6.055392 4.025864 4.213729 4.063425 3.739084 2.538621 3.682790 5.339022 6.461506 6.134329 1.560207 0.000000 4.490034 5.452502 3.175369 4.906440 5.842474 3.887845 2.992856 2.865801 4.365757 2.785097 3.995878 3.529767 4.660081 4.827518 2.324958 2.562883 0.000000 4.340093 4.925529 2.933820 4.985562 5.937078 4.503143 2.161211 3.429588 4.460661 3.830235 4.067955 2.208251 3.870682 4.508026 3.143267 3.900617 1.548727 0.000000 3.702449 4.321941 2.928246 4.917858 4.198799 2.988061 4.465974 1.627247 6.368330 3.405396 5.204018 3.846594 2.089965 2.018644 4.703947 5.287769 3.487457 3.304351 0.000000 4.211153 5.030347 3.013465 5.122092 5.170064 3.360928 3.774411 1.643136 5.671654 2.953147 4.836518 3.530646 3.283250 3.466494 3.738865 4.106189 1.953615 2.063223 1.690892 0.000000 4.164639 3.288101 3.828100 5.246049 5.449677 5.980622 3.971079 5.681195 6.241229 6.488128 5.347661 2.609131 2.557295 3.833463 6.261286 7.599524 5.787985 4.514933 4.431159 5.032566 0.000000 2.637283 1.781769 2.532361 3.707936 4.048350 4.713693 3.287548 4.828924 5.130691 5.305374 4.024060 2.355334 2.195129 2.945902 5.145032 6.538232 5.110537 4.132175 3.884059 4.510398 1.556126 0.000000 1.447980 2.383972 2.293776 2.399909 0.961694 1.883344 4.713755 3.268799 5.302416 3.209270 3.759569 4.646430 3.247973 2.012394 4.406116 5.347535 4.918076 4.993141 3.341288 4.225668 4.896697 3.506510 0.000000 3.416479 4.740491 3.037983 3.885834 3.511945 0.977931 4.903680 1.541486 5.426646 0.975373 4.275350 5.193643 4.394090 3.440393 3.373257 3.488375 3.372463 4.248532 2.957865 2.944230 6.438451 5.283645 2.824994 0.000000 3.338017 4.066566 2.778737 2.775537 5.119849 4.416958 2.165851 4.968571 0.962302 3.810518 0.976800 3.556377 5.443192 5.428640 1.784146 3.252680 3.564023 3.659667 5.407859 4.742051 5.594097 4.444787 4.511351 4.569619 0.000000 4.034095 4.204463 2.837587 4.558066 5.933411 5.175542 0.969526 4.629491 3.763899 4.763331 3.502325 0.972683 3.915416 4.759837 3.528185 4.748290 3.013839 1.747172 4.233898 3.520646 3.565280 3.242851 5.090424 5.215564 3.119601 0.000000 3.321618 3.479697 3.008027 4.721676 3.617833 3.473823 4.761783 2.923100 6.678669 4.353159 5.362325 3.867124 0.976085 0.974645 5.490354 6.359102 4.687047 4.186554 1.555563 3.101398 3.523476 3.008297 2.931320 3.847501 5.759709 4.547966 0.000000 4.110804 5.341148 3.193026 4.006747 5.300265 3.320387 3.474386 3.309581 3.448233 1.918581 3.095623 4.487633 5.504852 5.215747 0.983305 0.962401 1.916125 3.148935 4.416178 3.316267 6.671176 5.607737 4.531275 2.864776 2.759115 3.986462 5.428434 0.000000 4.642382 5.423176 3.262279 5.291951 6.005297 4.214885 3.007134 2.869019 4.941852 3.386004 4.491340 3.119695 4.147001 4.567043 3.151264 3.536462 0.974537 0.990332 3.050414 1.471506 5.241399 4.789765 5.048640 3.768216 4.110682 2.723775 4.241940 2.847152 0.000000 4.144011 4.984052 3.208372 5.172063 4.695182 2.923013 4.526094 1.027896 6.275809 2.915360 5.243818 4.168556 3.049513 2.900399 4.312736 4.630590 2.855509 3.050963 1.022386 1.047877 5.220670 4.632314 3.809407 2.560744 5.321492 4.331109 2.570178 3.843448 2.512186 0.000000 3.356082 2.718513 2.892408 4.487364 4.743757 5.061376 3.278533 4.775864 5.555409 5.526483 4.575930 1.978166 1.909944 3.115513 5.369189 6.682711 4.918754 3.746781 3.630137 4.181110 0.962521 0.976791 4.099020 5.495310 4.831731 2.946890 2.861704 5.744662 4.428548 4.377993 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2716,.9228,-.7347;2.4599,1.0288,.0527;.266,.331,.0543;.8506,2.2389,-1.0742;2.1033,.4189,-2.5071;-.2862,-.4224,-2.3918;-.7505,1.0342,2.1629;-1.0483,-1.956,-1.3321;-1.4391,3.4799,.9498;-1.7405,-.1559,-1.9044;-.464,2.5877,.1299;.2161,-.0786,2.589;1.8173,-1.9322,.6518;1.8064,-1.6353,-.8646;-2.342,1.4559,-.1493;-3.6841,1.1005,-.8612;-2.6761,-.697,.6624;-1.7072,-.8793,1.8567;.0919,-2.5648,-.3435;-1.4345,-2.1488,.2533;2.7144,-.8094,2.7671;2.3106,.0242,1.5166;1.4612,.0643,-1.8852;-1.1818,-.8138,-2.3587;-1.2458,2.5669,.715;-.6907,.2461,2.7244;1.6255,-2.3387,-.2146;-2.8327,.7341,-.6021;-2.2561,-1.3871,1.2074;-.9114,-2.5941,-.538;2.0276,-.7057,2.1008; 0.5151229 0.4659073 0.4342192 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.11D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 -3.45350300e-01 1.10502932e+00 3.99926984e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.001314466 0.000596299 0.005639947 0.006691951 -0.000720565 -0.003862641 -0.003897557 0.003037249 -0.010187256 -0.006057100 -0.005659837 0.001643752 0.000822754 -0.001001008 0.001602142 0.002781955 -0.002682086 0.001440636 -0.001406196 -0.002875384 0.002867450 0.000994453 0.000249673 -0.001240187 -0.001502186 -0.003213359 0.000381064 -0.002161622 -0.002041298 -0.001131428 0.004621691 -0.000022688 0.004045613 0.004195168 0.000126631 0.002069317 0.001411483 -0.001987889 -0.001808956 -0.000777648 -0.002719202 0.004039423 -0.000152058 -0.002443159 -0.000038497 -0.003610500 -0.000287259 0.000159537 -0.001264735 -0.001153213 0.000997899 0.000067342 -0.000560747 -0.000795662 -0.001301202 0.000499321 -0.000345296 0.001227248 0.000957865 0.001719024 0.003070939 -0.001033243 -0.001250467 -0.000832375 -0.003109971 0.004470567 -0.000599123 0.006455147 -0.000410604 -0.001137179 0.001624372 0.000158385 -0.000165893 0.003007252 -0.003150435 -0.001125585 0.001993625 -0.002569892 0.000229041 0.001668563 -0.000719842 0.003468029 0.004626118 0.000336363 -0.000975544 0.000658185 -0.002050576 0.000075359 0.002391674 -0.000123208 -0.004005375 0.003618932 -0.001886168 0.010187256 0.002711656 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99497095315 -1012.99497222390 -0.000001270748 -1012.99497218506 0.000000038844 -1012.99497226472 -0.000000079664 -1012.99497226491 -0.000000000190 -1012.99497226499 -0.000000000073 -1012.99497226501 -0.000000000020 -1012.99497227 7 1.009876750240e+03 -4.686420303990e+03 1.521480065750e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT22333.400S Wed Mar 13 08:42:36 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.762372 -0.383581 -0.365607 -0.360347 0.284359 0.339339 0.272597 0.437897 0.301938 0.331546 0.296808 0.358446 0.374933 0.299883 0.411365 0.298166 0.345831 0.441510 0.489335 0.520115 0.300495 0.296642 -0.741011 -0.591044 -0.625617 -0.606139 -0.639122 -0.746635 -0.714496 -0.731959 -0.658019 -0.00000 -24.64811 -24.64729 -24.64238 -19.17624 -19.16367 -19.16054 -19.15801 -19.14008 -19.13657 -19.13319 -19.13126 -19.12078 -6.85816 -1.20373 -1.15876 -1.15789 -1.08421 -1.05612 -1.04748 -1.04415 -1.03038 -1.02814 -1.02196 -1.01392 -1.00581 -0.58767 -0.58329 -0.57889 -0.57178 -0.57091 -0.56739 -0.55308 -0.54770 -0.53885 -0.53231 -0.53054 -0.50774 -0.50137 -0.45667 -0.44256 -0.44028 -0.43293 -0.42656 -0.41976 -0.41880 -0.41582 -0.41331 -0.40629 -0.39043 -0.38663 -0.38325 -0.37431 -0.36834 -0.35935 -0.35375 -0.35086 -0.33700 -0.33401 -0.33266 -0.33132 -0.31451 -0.02285 -0.00337 0.00581 0.01793 0.04564 0.05870 0.06237 0.07350 0.08225 0.09011 0.10248 0.10962 0.11950 0.12622 0.13069 0.13274 0.13875 0.14472 0.14651 0.15502 0.16148 0.16405 0.17221 0.17442 0.18579 0.18927 0.19580 0.20065 0.20225 0.20601 0.21076 0.21645 0.21937 0.22669 0.22946 0.23121 0.23666 0.24277 0.24548 0.25234 0.25448 0.26215 0.26294 0.27185 0.27562 0.28103 0.28523 0.29268 0.29340 0.30080 0.30693 0.30814 0.32200 0.33209 0.33444 0.33977 0.35234 0.37076 0.37850 0.38496 0.40021 0.41251 0.41709 0.43323 0.43406 0.44853 0.46140 0.46332 0.47180 0.48363 0.49390 0.50362 0.51129 0.51750 0.52689 0.53290 0.53810 0.54118 0.54904 0.55638 0.56922 0.57916 0.58312 0.59608 0.60489 0.61073 0.62381 0.63296 0.64066 0.64481 0.65011 0.65736 0.67045 0.68510 0.69414 0.77100 0.93363 0.94311 0.94680 0.96480 0.96856 0.98291 0.98639 0.99469 0.99924 1.00570 1.00943 1.01943 1.02256 1.03145 1.03862 1.04725 1.05770 1.06195 1.06525 1.07198 1.08077 1.08877 1.09607 1.10804 1.11746 1.12546 1.13723 1.14669 1.20336 1.21446 1.23835 1.25861 1.26639 1.27199 1.27960 1.28582 1.29479 1.31259 1.31850 1.33932 1.34767 1.35272 1.35958 1.36087 1.37259 1.37940 1.39525 1.40002 1.41360 1.41714 1.43039 1.44190 1.44394 1.46445 1.48748 1.49811 1.51059 1.52772 1.53792 1.53938 1.55830 1.56620 1.56744 1.57793 1.59963 1.62458 1.63039 1.64121 1.65565 1.66516 1.67365 1.69244 1.70033 1.70687 1.72302 1.74466 1.75669 1.77759 1.79037 1.79446 1.81542 1.81611 1.84237 1.87396 1.90066 1.97204 1.98449 2.01398 2.02422 2.03757 2.05584 2.11679 2.13921 2.15607 2.16370 2.19608 2.21173 2.24144 2.24503 2.27993 2.30025 2.30633 2.34011 2.35057 2.37098 2.38854 2.40352 2.44425 2.45540 2.46634 2.49202 2.51222 2.52605 2.61454 2.64930 2.66057 2.66752 2.67319 2.68524 2.71280 2.72150 2.76440 2.78223 2.80448 2.81984 2.84036 2.86275 2.95782 3.04950 3.05320 3.06451 3.07878 3.10158 3.11261 3.11532 3.12152 3.12876 3.12993 3.13406 3.14005 3.14730 3.15530 3.17206 3.20006 3.23473 3.27980 3.29851 3.30430 3.30917 3.32519 3.33428 3.34099 3.35861 3.36270 3.49681 3.52570 3.65889 3.67333 3.68683 3.69508 3.71203 3.73988 3.74686 3.78112 3.81141 3.81600 3.83863 3.85324 3.85724 3.87217 3.87535 3.87976 3.89073 3.89741 3.90045 3.91736 3.92515 3.92944 3.93387 3.94385 3.96233 3.97652 4.10300 4.22246 4.24476 4.36534 4.65003 4.70642 4.97800 4.98067 4.99531 5.01107 5.01373 5.03373 5.06160 5.08703 5.22653 5.30914 5.36785 5.37621 5.40442 5.40783 5.44060 5.48452 5.52182 5.57169 5.62751 5.63464 5.65096 5.66961 5.67843 5.70751 5.73279 5.74619 5.77256 6.33666 6.38508 6.42536 6.43558 6.52654 6.57447 6.61124 6.65963 6.69110 14.57021 49.88176 49.88679 49.89574 49.89870 49.92066 49.93615 49.94084 49.95467 49.98002 66.84471 66.84887 66.88246 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.707613 -0.369765 -0.345623 -0.337514 0.286649 0.328870 0.324042 0.438882 0.316215 0.343708 0.275122 0.358320 0.362448 0.322055 0.391598 0.304803 0.330585 0.417708 0.494953 0.516778 0.298886 0.290386 -0.719033 -0.597749 -0.637097 -0.646455 -0.651710 -0.737385 -0.693854 -0.722617 -0.650817 -0.00000 -1.24352594e-01 1.36805503e+00 3.19669499e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3161 3.4772 0.0813 3.4925 -69.2987 -81.2113 -83.9234 -13.1512 7.6034 -0.5456 8.8458 -3.0669 -5.7789 -13.1512 7.6034 -0.5456 -20.6126 72.9426 -8.7134 -26.4876 30.4527 -2.5949 55.1642 5.2445 21.4068 -8.3646 -1200.7257 -1143.4471 -1153.1746 -113.3212 117.4887 -80.8562 43.3773 41.5856 -56.1046 -451.3943 -331.9645 -379.3951 -24.4121 5.2112 -33.9676 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9949723 1.483E-9 2.098E-5 13.1979182,-5.3982347,-7.7996835,4.1308646,-2.4489152,2.4567029 C01 [X(B1F3H18O9)] -0.5201205 -1.2441284 0.2639681 0.000063116 0.000042028 0.000014620 -0.000020766 -0.000000886 0.000005396 -0.000017830 -0.000003458 -0.000023103 -0.000020905 -0.000031123 0.000023913 0.000006321 -0.000003597 -0.000004000 0.000019876 -0.000003849 -0.000004130 0.000002228 -0.000010172 -0.000006335 0.000015551 0.000011822 -0.000037070 0.000012660 -0.000017136 0.000004062 0.000045377 -0.000062624 -0.000009552 -0.000031949 0.000011298 -0.000011986 -0.000005130 0.000004968 0.000001021 0.000000651 -0.000013672 -0.000015856 -0.000002658 0.000012668 -0.000002171 0.000037037 0.000005815 0.000033475 -0.000002022 0.000002547 0.000023400 0.000019076 -0.000050915 -0.000019688 0.000005840 -0.000008372 -0.000013160 -0.000000316 -0.000002611 -0.000001508 0.000014533 0.000022762 0.000016726 0.000009096 -0.000003459 0.000003441 0.000017757 0.000015608 0.000006029 -0.000021444 0.000005886 0.000004358 -0.000040108 0.000022425 0.000018735 -0.000015737 -0.000005235 -0.000011409 -0.000011870 0.000002556 0.000018463 0.000013315 -0.000003618 0.000014086 -0.000042123 0.000055361 -0.000036607 -0.000015064 0.000023958 0.000006329 -0.000016075 -0.000015794 0.000011730 -0.000018435 -0.000003183 -0.000009206 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6959,-.8652,1.2668;1.9551,-1.4729,.9691;.1506,-.3613,.0699;-.1751,-1.8774,1.7582;1.1641,-.0032,3.0345;-.748,1.2456,1.9319;-.4626,-1.4767,-2.0167;-.716,2.4772,.3388;-2.1425,-3.1884,-.5418;-2.0416,1.1528,1.0708;-1.1839,-2.3087,.3106;.8701,-.7966,-2.3565;2.4121,1.1979,-.5135;1.9285,1.4193,.9373;-2.6378,-.7736,-.3341;-3.9437,.0721,-.217;-2.088,1.0176,-1.7106;-.8402,.5903,-2.5224;.7661,2.4731,-.3329;-.6113,2.2224,-1.2811;3.4321,-.7155,-1.8693;2.4923,-.9909,-.66;.8387,.2589,2.1683;-1.4441,1.787,1.5092;-1.748,-2.3124,-.4869;-.0271,-.9457,-2.7011;2.1396,1.8949,.1131;-2.9849,.1435,-.2605;-1.3553,1.3865,-2.2367;-.1962,2.7778,-.4954;2.6009,-.4477,-1.4645; Gaussian 16 GINC-CIBELES2-122 LAMSABHI Optimization 9-agua-BF3/ CONF32 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6959,-.8652,1.2668;1.9551,-1.4729,.9691;.1506,-.3613,.0699;-.1751,-1.8774,1.7582;1.1641,-.0032,3.0345;-.748,1.2456,1.9319;-.4626,-1.4767,-2.0167;-.716,2.4772,.3388;-2.1425,-3.1884,-.5418;-2.0416,1.1528,1.0708;-1.1839,-2.3087,.3106;.8701,-.7966,-2.3565;2.4121,1.1979,-.5135;1.9285,1.4193,.9373;-2.6378,-.7736,-.3341;-3.9437,.0721,-.217;-2.088,1.0176,-1.7106;-.8402,.5903,-2.5224;.7661,2.4731,-.3329;-.6113,2.2224,-1.2811;3.4321,-.7155,-1.8693;2.4923,-.9909,-.66;.8387,.2589,2.1683;-1.4441,1.787,1.5092;-1.748,-2.3124,-.4869;-.0271,-.9457,-2.7011;2.1396,1.8949,.1131;-2.9849,.1435,-.2605;-1.3553,1.3865,-2.2367;-.1962,2.7778,-.4954;2.6009,-.4477,-1.4645; Optimization 9-agua-BF3/ CONF32 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF32/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 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 4 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 22 11 23 23 24 26 24 30 25 24 28 25 26 31 27 31 27 25 28 28 28 29 26 29 27 30 29 30 31 31 1.4294 1.4085 1.4229 1.448 1.7818 1.8164 0.9617 1.8833 0.9779 0.9695 1.5415 1.0279 0.9623 0.9754 1.9186 0.9768 0.9727 1.9782 0.9761 1.9099 0.9746 1.7841 0.9833 0.9624 1.9161 0.9745 1.7472 0.9903 1.5556 1.0224 1.4715 1.0479 0.9625 0.9768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 23 24 28 2 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 12 12 12 13 13 21 1 1 1 1 1 1 2 4 6 10 17 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 22 11 24 28 29 31 5 6 6 8 10 10 11 15 15 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 13 21 22 21 22 22 108.43 107.9847 111.8903 108.1175 106.8278 113.4244 109.9407 103.5104 160.7333 162.7664 158.9321 159.5514 112.4963 104.2101 122.7436 103.8781 105.6835 103.8422 106.6649 125.8439 102.4033 104.3698 101.5485 104.9643 104.7675 109.1353 103.4485 111.652 119.8386 93.152 106.6136 101.7443 122.2972 104.034 104.1588 112.4032 105.0593 104.6623 109.5158 106.8552 121.1175 100.1397 122.314 93.3277 106.7197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 24 4 26 27 25 26 27 29 24 4 26 27 25 26 27 29 8 11 12 13 15 18 19 20 8 11 12 13 15 18 19 20 30 25 31 31 28 29 30 30 30 25 31 31 28 29 30 30 2 7 3 1 3 1 1 1 2 7 3 1 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.1172 173.6988 164.409 170.9702 169.9101 172.3868 176.8278 174.7395 194.408 180.417 177.8218 177.7049 186.6927 174.6071 188.3055 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3 4 23 2 3 23 2 2 3 3 4 4 1 1 1 24 24 23 23 6 6 10 10 28 28 24 24 24 9 9 9 11 11 11 7 7 12 12 7 7 7 18 18 18 13 13 14 14 14 14 14 19 19 19 29 29 29 28 28 17 17 18 18 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 6 6 6 6 24 24 24 24 10 10 10 10 10 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 17 17 17 17 17 29 29 29 29 22 22 22 2 2 2 4 4 4 23 23 23 23 23 23 22 25 25 23 23 24 24 30 30 30 30 24 24 28 28 28 28 28 28 28 28 28 29 29 29 29 31 31 31 31 31 31 30 30 30 30 31 31 31 31 31 31 28 28 28 29 29 30 30 30 30 31 31 31 22 22 22 11 11 11 5 6 5 6 5 6 31 9 15 1 5 8 10 19 20 19 20 6 8 15 16 17 10 16 17 10 16 17 17 20 17 20 13 21 22 13 21 22 8 20 8 20 12 21 22 12 21 22 10 15 16 18 20 8 19 8 19 12 13 21 14.1496 131.0726 -103.4154 -99.3425 17.783 136.0583 -64.5116 160.3529 176.9676 41.832 57.9491 -77.1864 29.2801 154.2008 -72.6414 -63.794 167.0002 -23.1994 85.787 -6.5109 106.5536 -115.4372 -2.3728 -110.6318 -1.6196 105.0225 -129.3621 1.0658 135.5873 1.2357 -128.5837 13.4029 -120.9487 109.2318 -16.2127 92.1147 -123.307 -14.9796 -91.4213 121.1586 4.5235 13.3833 -134.0368 109.3281 115.3165 5.4966 5.4369 -104.383 94.7745 -115.7435 -5.4544 -11.1854 138.2967 -111.4142 46.8263 -66.0583 175.4591 67.8918 -50.0267 8.1636 118.9177 -102.4476 8.3065 -79.2453 28.54 153.7493 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00054 0.00072 0.00111 0.00170 0.00209 0.00314 0.00341 0.00356 0.00379 0.00464 0.00517 0.00565 0.00600 0.00632 0.00721 0.00755 0.00784 0.00876 0.00912 0.00951 0.01050 0.01110 0.01211 0.01252 0.01288 0.01350 0.01402 0.01472 0.01592 0.01659 0.01763 0.01817 0.01943 0.01968 0.02005 0.02116 0.02206 0.02510 0.02629 0.02777 0.03056 0.03151 0.03253 0.03432 0.03615 0.03757 0.04122 0.04495 0.05197 0.05294 0.05406 0.05858 0.06148 0.06336 0.06691 0.07222 0.07510 0.08054 0.08276 0.08768 0.09755 0.12314 0.14599 0.17206 0.23124 0.25923 0.26610 0.28906 0.32913 0.35242 0.38462 0.42956 0.44392 0.45047 0.46597 0.47522 0.47684 0.47747 0.48206 0.48911 0.49121 0.50531 0.53872 0.53894 0.53974 0.54005 Angle between quadratic step and forces= 75.66 degrees. 1 2 3 0.00119880 0.00000448 0.00000000 0.00000704 0.00000280 0.00000280 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.70125 2.66170 2.68896 2.73628 3.36706 3.43251 1.81734 3.55900 1.84802 1.83214 2.91299 1.94244 1.81849 1.84319 3.62559 1.84588 1.83810 3.73819 1.84453 3.60927 1.84181 3.37155 1.85818 1.81867 3.62095 1.84161 3.30168 1.87146 2.93959 1.93203 2.78074 1.98020 1.81890 1.84587 1.89246 1.88469 1.95285 1.88701 1.86450 1.97963 1.91883 1.80660 2.80532 2.84081 2.77389 2.78470 1.96343 1.81881 2.14228 1.81301 1.84452 1.81239 1.86165 2.19639 1.78728 1.82160 1.77236 1.83197 1.82854 1.90477 1.80552 1.94869 2.09158 1.62581 1.86076 1.77577 2.13449 1.81574 1.81791 1.96181 1.83363 1.82670 1.91141 1.86498 2.11390 1.74777 2.13478 1.62888 1.86261 3.00097 3.03892 3.03162 2.86948 2.98399 2.96549 3.00872 3.08623 3.04978 3.39306 3.14887 3.10358 3.10154 3.25840 3.04747 3.28655 0.24696 2.28765 -1.80494 -1.73385 0.31037 2.37467 -1.12594 2.79869 3.08867 0.73011 1.01140 -1.34716 0.51103 2.69131 -1.26783 -1.11342 2.91470 -0.40491 1.49727 -0.11364 1.85971 -2.01476 -0.04141 -1.93089 -0.02827 1.83299 -2.25779 0.01860 2.36645 0.02157 -2.24421 0.23392 -2.11095 1.90645 -0.28296 1.60771 -2.15211 -0.26144 -1.59560 2.11462 0.07895 0.23358 -2.33938 1.90814 2.01265 0.09593 0.09489 -1.82183 1.65413 -2.02011 -0.09520 -0.19522 2.41373 -1.94455 0.81727 -1.15294 3.06234 1.18494 -0.87313 0.14248 2.07551 -1.78805 0.14498 -1.38309 0.49812 2.68343 -0.00001 0.00003 0.00005 -0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00014 0.00015 0.00002 0.00029 0.00181 0.00000 -0.00110 0.00003 -0.00002 0.00012 -0.00002 0.00002 0.00010 -0.00253 -0.00007 -0.00002 0.00028 0.00006 -0.00110 -0.00001 0.00040 -0.00002 0.00000 0.00049 -0.00005 0.00020 -0.00002 -0.00003 0.00005 0.00097 -0.00032 0.00002 -0.00001 0.00005 0.00007 0.00001 -0.00019 0.00008 -0.00002 0.00008 -0.00022 0.00007 0.00066 -0.00092 0.00012 -0.00013 -0.00004 0.00052 -0.00012 -0.00021 -0.00116 -0.00011 0.00166 -0.00056 0.00005 0.00062 -0.00019 0.00002 -0.00017 -0.00011 -0.00241 -0.00218 0.00148 0.00011 -0.00001 0.00310 -0.00026 0.00033 0.00009 -0.00004 0.00022 -0.00002 -0.00031 0.00051 0.00029 -0.00043 0.00006 -0.00003 -0.00030 0.00030 0.00078 0.00034 -0.00019 -0.00081 -0.00003 -0.00017 0.00030 -0.00118 0.00036 0.00051 -0.00061 0.00086 -0.00002 -0.00039 0.00142 0.00126 0.00128 -0.00043 -0.00043 -0.00048 0.00069 0.00013 0.00057 0.00001 0.00077 0.00021 -0.00476 -0.00159 0.00018 0.00563 0.00541 -0.00635 -0.00775 0.00170 0.00170 0.00231 0.00232 -0.01572 -0.01637 0.01762 0.01344 0.01738 0.00004 0.00480 0.00112 -0.00059 0.00416 0.00049 -0.00042 -0.00045 -0.00052 -0.00054 0.00014 0.00089 0.00032 0.00093 0.00168 0.00112 -0.00078 -0.00100 -0.00068 -0.00091 -0.00014 -0.00033 -0.00046 -0.00010 -0.00029 -0.00042 -0.00834 -0.00623 -0.00816 0.00589 0.00575 0.00038 0.00043 0.00046 0.00050 0.00393 0.00366 0.00322 -0.00014 0.00014 0.00015 0.00001 0.00029 0.00181 0.00000 -0.00110 0.00003 -0.00002 0.00012 -0.00002 0.00002 0.00010 -0.00254 -0.00007 -0.00002 0.00028 0.00006 -0.00110 -0.00001 0.00040 -0.00002 0.00000 0.00049 -0.00004 0.00020 -0.00002 -0.00003 0.00005 0.00097 -0.00031 0.00002 -0.00001 0.00005 0.00007 0.00001 -0.00019 0.00008 -0.00003 0.00008 -0.00022 0.00006 0.00064 -0.00092 0.00012 -0.00013 -0.00003 0.00052 -0.00012 -0.00020 -0.00117 -0.00011 0.00167 -0.00056 0.00005 0.00062 -0.00018 0.00002 -0.00017 -0.00011 -0.00240 -0.00218 0.00148 0.00010 -0.00001 0.00310 -0.00026 0.00034 0.00009 -0.00004 0.00022 -0.00002 -0.00031 0.00051 0.00029 -0.00043 0.00006 -0.00003 -0.00030 0.00030 0.00078 0.00034 -0.00018 -0.00081 -0.00004 -0.00018 0.00029 -0.00117 0.00036 0.00051 -0.00062 0.00086 -0.00003 -0.00039 0.00142 0.00126 0.00128 -0.00043 -0.00043 -0.00048 0.00069 0.00013 0.00057 0.00001 0.00077 0.00021 -0.00476 -0.00159 0.00018 0.00563 0.00541 -0.00635 -0.00776 0.00170 0.00170 0.00231 0.00231 -0.01571 -0.01637 0.01762 0.01345 0.01739 0.00005 0.00480 0.00112 -0.00059 0.00417 0.00049 -0.00042 -0.00045 -0.00052 -0.00054 0.00014 0.00089 0.00032 0.00093 0.00168 0.00112 -0.00078 -0.00100 -0.00068 -0.00091 -0.00014 -0.00033 -0.00046 -0.00010 -0.00029 -0.00042 -0.00834 -0.00623 -0.00815 0.00589 0.00575 0.00038 0.00043 0.00046 0.00050 0.00393 0.00366 0.00322 2.70111 2.66184 2.68911 2.73630 3.36735 3.43432 1.81734 3.55790 1.84806 1.83212 2.91310 1.94243 1.81850 1.84329 3.62306 1.84581 1.83809 3.73847 1.84460 3.60817 1.84180 3.37195 1.85816 1.81868 3.62144 1.84156 3.30187 1.87144 2.93956 1.93208 2.78172 1.97989 1.81892 1.84586 1.89251 1.88476 1.95287 1.88682 1.86457 1.97960 1.91891 1.80638 2.80539 2.84145 2.77296 2.78482 1.96330 1.81878 2.14280 1.81289 1.84433 1.81122 1.86154 2.19806 1.78672 1.82165 1.77297 1.83179 1.82856 1.90460 1.80541 1.94629 2.08940 1.62729 1.86086 1.77576 2.13759 1.81547 1.81825 1.96190 1.83359 1.82692 1.91139 1.86467 2.11441 1.74806 2.13435 1.62894 1.86258 3.00067 3.03922 3.03240 2.86981 2.98381 2.96468 3.00868 3.08605 3.05007 3.39189 3.14923 3.10409 3.10092 3.25927 3.04744 3.28616 0.24837 2.28891 -1.80366 -1.73428 0.30994 2.37419 -1.12525 2.79881 3.08924 0.73012 1.01217 -1.34695 0.50628 2.68973 -1.26765 -1.10779 2.92011 -0.41126 1.48951 -0.11194 1.86141 -2.01245 -0.03910 -1.94660 -0.04464 1.85061 -2.24434 0.03599 2.36649 0.02637 -2.24309 0.23334 -2.10679 1.90694 -0.28339 1.60726 -2.15263 -0.26199 -1.59547 2.11550 0.07927 0.23451 -2.33770 1.90925 2.01188 0.09493 0.09421 -1.82274 1.65399 -2.02044 -0.09565 -0.19532 2.41344 -1.94496 0.80893 -1.15916 3.05419 1.19082 -0.86738 0.14286 2.07593 -1.78759 0.14548 -1.37916 0.50178 2.68665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.006022 0.001200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.870674e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1142.1055476817 31 31 31 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) -0.0370319468 0.000000 1.429443 0.000000 1.408513 2.302231 0.000000 1.422937 2.307404 2.292412 0.000000 2.021662 2.655507 3.153473 2.633451 0.000000 2.642441 3.952616 2.618444 3.179797 2.535966 0.000000 3.535140 3.841835 2.444145 3.806989 5.507430 4.804467 0.000000 3.745152 4.809840 2.979940 4.611878 4.117483 2.013872 4.609256 0.000000 4.089581 4.692060 3.691190 3.298375 5.819702 5.265329 2.815558 5.908379 0.000000 3.406526 4.783012 2.845986 3.624622 3.932994 1.556726 4.351967 2.011707 4.632109 0.000000 2.555725 3.314406 2.373015 1.816405 4.271796 3.930812 2.574635 4.808752 1.555405 3.646250 0.000000 3.628185 3.562894 2.568053 4.380892 5.457063 5.017874 1.534333 4.527486 4.253234 4.901499 3.690425 0.000000 3.220373 3.088621 2.808115 4.616429 3.948214 3.995987 4.204292 3.485390 6.323266 4.727248 5.089783 3.122823 0.000000 2.616640 2.892475 2.661529 3.995919 2.646927 2.860552 4.778035 2.910413 6.323863 3.981215 4.896697 4.108463 1.545206 0.000000 3.699307 4.825088 2.847492 3.414808 5.137631 3.575313 2.838477 3.835791 2.473852 2.457640 2.210424 4.049249 5.423990 5.222630 0.000000 4.960488 6.212014 4.127147 4.680200 6.055392 4.025864 4.213729 4.063425 3.739084 2.538621 3.682790 5.339022 6.461506 6.134329 1.560207 0.000000 4.490034 5.452502 3.175369 4.906440 5.842474 3.887845 2.992856 2.865801 4.365757 2.785097 3.995878 3.529767 4.660081 4.827518 2.324958 2.562883 0.000000 4.340093 4.925529 2.933820 4.985562 5.937078 4.503143 2.161211 3.429588 4.460661 3.830235 4.067955 2.208251 3.870682 4.508026 3.143267 3.900617 1.548727 0.000000 3.702449 4.321941 2.928246 4.917858 4.198799 2.988061 4.465974 1.627247 6.368330 3.405396 5.204018 3.846594 2.089965 2.018644 4.703947 5.287769 3.487457 3.304351 0.000000 4.211153 5.030347 3.013465 5.122092 5.170064 3.360928 3.774411 1.643136 5.671654 2.953147 4.836518 3.530646 3.283250 3.466494 3.738865 4.106189 1.953615 2.063223 1.690892 0.000000 4.164639 3.288101 3.828100 5.246049 5.449677 5.980622 3.971079 5.681195 6.241229 6.488128 5.347661 2.609131 2.557295 3.833463 6.261286 7.599524 5.787985 4.514933 4.431159 5.032566 0.000000 2.637283 1.781769 2.532361 3.707936 4.048350 4.713693 3.287548 4.828924 5.130691 5.305374 4.024060 2.355334 2.195129 2.945902 5.145032 6.538232 5.110537 4.132175 3.884059 4.510398 1.556126 0.000000 1.447980 2.383972 2.293776 2.399909 0.961694 1.883344 4.713755 3.268799 5.302416 3.209270 3.759569 4.646430 3.247973 2.012394 4.406116 5.347535 4.918076 4.993141 3.341288 4.225668 4.896697 3.506510 0.000000 3.416479 4.740491 3.037983 3.885834 3.511945 0.977931 4.903680 1.541486 5.426646 0.975373 4.275350 5.193643 4.394090 3.440393 3.373257 3.488375 3.372463 4.248532 2.957865 2.944230 6.438451 5.283645 2.824994 0.000000 3.338017 4.066566 2.778737 2.775537 5.119849 4.416958 2.165851 4.968571 0.962302 3.810518 0.976800 3.556377 5.443192 5.428640 1.784146 3.252680 3.564023 3.659667 5.407859 4.742051 5.594097 4.444787 4.511351 4.569619 0.000000 4.034095 4.204463 2.837587 4.558066 5.933411 5.175542 0.969526 4.629491 3.763899 4.763331 3.502325 0.972683 3.915416 4.759837 3.528185 4.748290 3.013839 1.747172 4.233898 3.520646 3.565280 3.242851 5.090424 5.215564 3.119601 0.000000 3.321618 3.479697 3.008027 4.721676 3.617833 3.473823 4.761783 2.923100 6.678669 4.353159 5.362325 3.867124 0.976085 0.974645 5.490354 6.359102 4.687047 4.186554 1.555563 3.101398 3.523476 3.008297 2.931320 3.847501 5.759709 4.547966 0.000000 4.110804 5.341148 3.193026 4.006747 5.300265 3.320387 3.474386 3.309581 3.448233 1.918581 3.095623 4.487633 5.504852 5.215747 0.983305 0.962401 1.916125 3.148935 4.416178 3.316267 6.671176 5.607737 4.531275 2.864776 2.759115 3.986462 5.428434 0.000000 4.642382 5.423176 3.262279 5.291951 6.005297 4.214885 3.007134 2.869019 4.941852 3.386004 4.491340 3.119695 4.147001 4.567043 3.151264 3.536462 0.974537 0.990332 3.050414 1.471506 5.241399 4.789765 5.048640 3.768216 4.110682 2.723775 4.241940 2.847152 0.000000 4.144011 4.984052 3.208372 5.172063 4.695182 2.923013 4.526094 1.027896 6.275809 2.915360 5.243818 4.168556 3.049513 2.900399 4.312736 4.630590 2.855509 3.050963 1.022386 1.047877 5.220670 4.632314 3.809407 2.560744 5.321492 4.331109 2.570178 3.843448 2.512186 0.000000 3.356082 2.718513 2.892408 4.487364 4.743757 5.061376 3.278533 4.775864 5.555409 5.526483 4.575930 1.978166 1.909944 3.115513 5.369189 6.682711 4.918754 3.746781 3.630137 4.181110 0.962521 0.976791 4.099020 5.495310 4.831731 2.946890 2.861704 5.744662 4.428548 4.377993 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2716,.9228,-.7347;2.4599,1.0288,.0527;.266,.331,.0543;.8506,2.2389,-1.0742;2.1033,.4189,-2.5071;-.2862,-.4224,-2.3918;-.7505,1.0342,2.1629;-1.0483,-1.956,-1.3321;-1.4391,3.4799,.9498;-1.7405,-.1559,-1.9044;-.464,2.5877,.1299;.2161,-.0786,2.589;1.8173,-1.9322,.6518;1.8064,-1.6353,-.8646;-2.342,1.4559,-.1493;-3.6841,1.1005,-.8612;-2.6761,-.697,.6624;-1.7072,-.8793,1.8567;.0919,-2.5648,-.3435;-1.4345,-2.1488,.2533;2.7144,-.8094,2.7671;2.3106,.0242,1.5166;1.4612,.0643,-1.8852;-1.1818,-.8138,-2.3587;-1.2458,2.5669,.715;-.6907,.2461,2.7244;1.6255,-2.3387,-.2146;-2.8327,.7341,-.6021;-2.2561,-1.3871,1.2074;-.9114,-2.5941,-.538;2.0276,-.7057,2.1008; 0.5151229 0.4659073 0.4342192 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= 394 RedAO= T EigKep= 1.11D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99497226497 -1012.99497226 1 1.009876748555e+03 -4.686420305879e+03 1.521480069324e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.03% of shell-pairs survive, threshold= 0.20 IRatSp=85. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.43D+01 1.37D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.77D+00 1.82D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.44D-02 1.20D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.02D-04 9.08D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.70D-07 2.79D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.73D-10 8.22D-07. 5 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.30D-13 2.23D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.30D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.127 -2.310 90.977 0.960 0.146 91.916 112.715 -1.490 109.424 0.373 -1.310 110.164 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10050S Wed Mar 13 09:03:40 2024 -24.64811 -24.64729 -24.64238 -19.17624 -19.16367 -19.16054 -19.15801 -19.14008 -19.13657 -19.13319 -19.13126 -19.12078 -6.85816 -1.20373 -1.15876 -1.15789 -1.08421 -1.05612 -1.04748 -1.04415 -1.03038 -1.02814 -1.02196 -1.01392 -1.00581 -0.58767 -0.58329 -0.57889 -0.57178 -0.57091 -0.56739 -0.55308 -0.54770 -0.53885 -0.53231 -0.53054 -0.50774 -0.50137 -0.45667 -0.44256 -0.44028 -0.43293 -0.42656 -0.41976 -0.41880 -0.41582 -0.41331 -0.40629 -0.39043 -0.38663 -0.38325 -0.37431 -0.36834 -0.35935 -0.35375 -0.35086 -0.33700 -0.33401 -0.33266 -0.33132 -0.31451 -0.02285 -0.00337 0.00581 0.01793 0.04564 0.05870 0.06237 0.07350 0.08225 0.09011 0.10248 0.10962 0.11950 0.12622 0.13069 0.13274 0.13875 0.14472 0.14651 0.15502 0.16148 0.16405 0.17221 0.17442 0.18579 0.18927 0.19580 0.20065 0.20225 0.20601 0.21076 0.21645 0.21937 0.22669 0.22946 0.23121 0.23666 0.24277 0.24548 0.25234 0.25448 0.26215 0.26294 0.27185 0.27562 0.28103 0.28523 0.29268 0.29340 0.30080 0.30693 0.30814 0.32200 0.33209 0.33444 0.33977 0.35234 0.37076 0.37850 0.38496 0.40021 0.41251 0.41709 0.43323 0.43406 0.44853 0.46140 0.46332 0.47180 0.48363 0.49390 0.50362 0.51129 0.51750 0.52689 0.53290 0.53810 0.54118 0.54904 0.55638 0.56922 0.57916 0.58312 0.59608 0.60489 0.61073 0.62381 0.63296 0.64066 0.64481 0.65011 0.65736 0.67045 0.68510 0.69414 0.77100 0.93363 0.94311 0.94680 0.96480 0.96856 0.98291 0.98639 0.99469 0.99924 1.00570 1.00943 1.01943 1.02256 1.03145 1.03862 1.04725 1.05770 1.06195 1.06525 1.07198 1.08077 1.08877 1.09607 1.10804 1.11746 1.12546 1.13723 1.14669 1.20336 1.21446 1.23835 1.25861 1.26639 1.27199 1.27960 1.28582 1.29479 1.31259 1.31850 1.33932 1.34767 1.35272 1.35958 1.36087 1.37259 1.37940 1.39525 1.40002 1.41360 1.41714 1.43039 1.44190 1.44394 1.46445 1.48748 1.49811 1.51059 1.52772 1.53792 1.53938 1.55830 1.56620 1.56744 1.57793 1.59963 1.62458 1.63039 1.64121 1.65565 1.66516 1.67365 1.69244 1.70033 1.70687 1.72302 1.74466 1.75669 1.77759 1.79037 1.79446 1.81542 1.81611 1.84237 1.87396 1.90066 1.97204 1.98449 2.01398 2.02422 2.03757 2.05584 2.11679 2.13921 2.15607 2.16370 2.19608 2.21173 2.24144 2.24503 2.27993 2.30025 2.30633 2.34011 2.35057 2.37098 2.38854 2.40352 2.44425 2.45540 2.46634 2.49202 2.51222 2.52605 2.61454 2.64930 2.66057 2.66752 2.67319 2.68524 2.71280 2.72150 2.76440 2.78223 2.80448 2.81984 2.84036 2.86275 2.95782 3.04950 3.05320 3.06451 3.07878 3.10158 3.11261 3.11532 3.12152 3.12876 3.12993 3.13406 3.14005 3.14730 3.15530 3.17206 3.20006 3.23473 3.27980 3.29851 3.30430 3.30917 3.32519 3.33428 3.34099 3.35861 3.36270 3.49681 3.52570 3.65889 3.67333 3.68683 3.69508 3.71203 3.73988 3.74686 3.78112 3.81141 3.81600 3.83863 3.85324 3.85724 3.87217 3.87535 3.87976 3.89073 3.89741 3.90045 3.91736 3.92515 3.92944 3.93387 3.94385 3.96233 3.97652 4.10300 4.22246 4.24476 4.36534 4.65003 4.70642 4.97800 4.98067 4.99531 5.01107 5.01373 5.03373 5.06160 5.08703 5.22653 5.30914 5.36785 5.37621 5.40442 5.40783 5.44060 5.48452 5.52182 5.57169 5.62751 5.63464 5.65096 5.66961 5.67843 5.70751 5.73279 5.74619 5.77256 6.33666 6.38508 6.42536 6.43558 6.52654 6.57447 6.61124 6.65963 6.69110 14.57021 49.88176 49.88679 49.89574 49.89870 49.92066 49.93615 49.94084 49.95467 49.98002 66.84471 66.84887 66.88246 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.707613 -0.369765 -0.345623 -0.337514 0.286649 0.328870 0.324042 0.438882 0.316215 0.343708 0.275122 0.358320 0.362448 0.322055 0.391597 0.304803 0.330585 0.417707 0.494953 0.516777 0.298886 0.290386 -0.719033 -0.597749 -0.637097 -0.646455 -0.651710 -0.737385 -0.693854 -0.722617 -0.650817 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.707613 -0.369765 -0.345623 -0.337514 -0.432384 0.074829 -0.045759 0.035906 0.032793 -0.040984 0.054438 0.727995 -0.061545 0.00000 -1.24352887e-01 1.36805453e+00 3.19669036e-02 9.51265668e+01 -2.30995578e+00 9.09766972e+01 9.59948623e-01 1.45505958e-01 9.19157032e+01 -4.2321 -1.9957 -0.0008 -0.0006 -0.0006 4.2986 56.0730 61.0123 67.2536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.0700 61.0111 67.2512 72.0554 78.0347 90.1393 100.8550 107.0471 118.8574 125.0606 137.3090 142.1080 160.8394 171.1404 174.6043 187.2129 192.3661 200.2308 207.1457 239.8866 255.1140 301.8488 311.3038 321.9676 334.3532 346.2091 354.0161 363.9163 374.0959 393.3896 401.1554 434.0136 482.9225 495.1745 502.9042 504.9594 521.9152 559.3802 578.1174 622.4559 643.2940 661.6381 667.8291 691.0749 709.1045 733.8959 743.7058 759.3928 789.6024 816.7138 867.5833 889.4876 950.0419 967.5636 996.4946 1006.9882 1069.7876 1079.3945 1160.3887 1405.3539 1626.3792 1638.9273 1655.4067 1681.4222 1690.8876 1711.6407 1752.7513 1813.4771 1867.3436 2330.0754 2641.8951 2869.2860 3339.8062 3457.3385 3566.9738 3581.3784 3606.2226 3612.8428 3623.2929 3657.3015 3659.1135 3679.9154 3758.3595 3872.7368 3874.0048 3876.5504 3879.5800 8.2391 7.4138 8.1462 7.4008 6.6452 6.6115 7.9871 6.1799 6.5296 6.7569 5.9900 6.8858 4.7364 5.6313 5.5717 5.6424 5.2298 5.5105 6.4334 6.1588 5.2872 1.2384 2.1158 3.4226 1.1839 4.5098 1.1701 6.6027 1.1691 4.7139 1.2264 1.6650 1.8821 1.8124 1.4669 5.4081 2.3953 1.1183 1.1379 1.1105 1.0341 1.0547 1.0553 1.0696 1.0531 1.0499 2.7957 1.3934 1.2512 1.0701 1.0699 1.1593 1.3376 1.2651 7.9894 1.0729 1.0406 9.4362 2.1296 1.1043 1.0782 1.0799 1.0757 1.0717 1.0705 1.0700 1.0651 1.0299 1.0456 1.1172 1.1058 1.0362 1.0666 1.0628 1.0537 1.0600 1.0589 1.0519 1.0713 1.0721 1.0687 1.0593 1.0768 1.0656 1.0677 1.0697 1.0697 0.0153 0.0163 0.0217 0.0226 0.0238 0.0317 0.0479 0.0417 0.0543 0.0623 0.0665 0.0819 0.0722 0.0972 0.1001 0.1165 0.1140 0.1302 0.1626 0.2088 0.2027 0.0665 0.1208 0.2090 0.0780 0.3185 0.0864 0.5152 0.0964 0.4298 0.1163 0.1848 0.2586 0.2618 0.2186 0.8125 0.3844 0.2062 0.2241 0.2535 0.2521 0.2720 0.2773 0.3010 0.3120 0.3332 0.9110 0.4734 0.4596 0.4205 0.4745 0.5404 0.7113 0.6978 4.6743 0.6410 0.7017 6.4775 1.6895 1.2850 1.6804 1.7091 1.7367 1.7851 1.8034 1.8470 1.9280 1.9956 2.1481 3.5737 4.5473 5.0261 7.0093 7.4847 7.8986 8.0101 8.1134 8.0897 8.2862 8.4487 8.4303 8.4518 8.9611 9.4166 9.4407 9.4711 9.4859 3.9413 1.6428 0.6947 1.4630 0.4985 1.4819 1.4215 2.3073 0.7318 2.8124 0.4024 0.2894 1.2542 3.2002 4.1964 0.7327 14.0438 9.6597 16.8459 36.5999 10.5428 1.2320 80.8030 7.8044 26.7816 60.3535 16.3615 15.6606 84.6100 47.0508 135.3807 11.5799 18.2510 39.7902 50.3830 9.9021 16.6027 7.6841 68.9584 140.1586 59.0289 7.1271 49.4099 75.6792 321.8320 89.5415 118.2637 151.2858 7.1689 51.2064 158.3942 131.0226 138.1865 160.1766 475.2335 201.2711 34.1647 457.1763 235.0419 376.5980 84.3577 81.7569 94.7138 32.0805 7.9879 59.0215 70.3961 43.7971 102.1576 2330.4738 1878.7901 908.6980 658.2849 766.0397 319.2235 379.0125 151.3759 377.2635 340.6574 749.4011 670.1182 143.7819 434.9949 68.8525 73.5396 93.9069 90.3132 -0.11 -0.06 -0.04 -0.17 0.16 0.04 -0.08 -0.14 -0.07 -0.25 -0.13 -0.15 0.12 -0.07 0.07 0.08 -0.07 -0.11 0.02 0.01 0.08 0.04 0.00 -0.03 0.23 -0.05 0.39 0.12 0.04 -0.07 0.11 0.01 0.18 0.00 -0.02 0.04 0.01 -0.01 0.06 0.05 -0.05 0.05 0.19 0.08 0.06 0.21 0.22 -0.04 0.07 0.10 -0.09 0.01 0.04 -0.05 0.01 0.01 0.01 0.01 0.05 -0.04 0.04 0.14 -0.01 -0.06 0.09 -0.01 0.09 -0.10 0.02 0.06 -0.01 -0.08 0.20 -0.04 0.30 0.00 -0.02 0.03 0.02 -0.03 0.07 0.18 0.15 -0.04 0.01 0.08 -0.08 0.02 0.02 -0.02 0.01 0.08 0.00 -0.01 0.03 0.09 -0.09 0.21 0.17 -0.03 0.04 0.07 -0.08 -0.04 -0.11 0.18 -0.11 0.21 0.07 0.02 0.05 0.21 -0.06 0.00 -0.05 0.01 0.00 -0.14 0.11 -0.26 0.05 0.05 -0.01 -0.11 0.08 -0.19 0.16 -0.10 -0.01 -0.02 -0.16 -0.08 -0.12 -0.03 -0.06 -0.07 0.03 -0.08 -0.06 -0.11 -0.05 0.04 0.08 0.05 0.07 0.02 0.04 -0.08 -0.05 -0.03 -0.04 0.03 0.01 0.17 -0.25 -0.15 0.10 -0.13 -0.04 0.14 -0.08 0.19 0.06 0.05 0.00 -0.12 0.10 -0.20 0.19 -0.04 0.03 -0.09 -0.09 -0.10 -0.03 -0.03 -0.03 0.03 0.06 0.05 -0.09 0.00 -0.01 0.15 -0.20 -0.12 -0.11 -0.04 0.03 -0.16 -0.17 0.13 -0.20 -0.05 -0.10 0.01 0.03 0.11 -0.08 0.14 -0.00 -0.04 -0.08 -0.09 0.08 0.21 0.02 0.06 -0.05 0.01 -0.05 0.09 -0.03 -0.02 -0.10 -0.07 0.00 0.12 -0.00 0.04 0.17 0.06 0.14 -0.06 -0.13 0.11 0.06 -0.12 0.07 0.01 -0.07 0.04 -0.04 0.01 0.20 0.07 0.01 0.18 0.17 0.04 0.15 0.01 -0.06 0.20 0.07 0.06 -0.16 -0.20 0.04 -0.10 -0.17 0.04 -0.06 0.06 -0.04 -0.02 -0.11 -0.06 -0.01 0.09 -0.02 0.07 0.25 0.07 0.16 0.00 -0.16 0.08 -0.00 -0.05 0.23 0.11 0.04 0.13 0.01 0.04 -0.13 -0.19 0.01 -0.01 0.05 -0.04 -0.08 0.02 0.08 -0.12 0.17 -0.09 0.12 0.05 -0.17 0.06 -0.09 0.03 -0.02 -0.05 0.05 -0.06 -0.08 -0.02 -0.00 -0.11 -0.01 0.14 0.23 -0.10 0.03 -0.03 0.18 0.13 0.20 -0.07 -0.07 -0.08 -0.00 -0.04 0.02 -0.01 -0.04 0.07 -0.00 0.18 -0.01 0.18 0.13 0.02 0.28 0.03 -0.19 0.02 0.00 -0.22 0.01 0.03 -0.09 -0.05 0.02 -0.20 -0.03 -0.17 0.01 0.02 -0.15 0.01 0.02 0.04 -0.05 0.04 -0.03 -0.02 0.09 0.16 0.22 -0.05 -0.09 -0.10 -0.04 -0.01 0.04 -0.03 0.12 -0.01 0.25 0.02 -0.22 -0.01 0.03 -0.15 -0.05 -0.15 0.01 0.01 0.04 -0.10 -0.01 -0.00 -0.01 0.03 0.04 -0.13 -0.03 -0.03 -0.13 -0.07 0.14 -0.09 0.04 -0.06 0.26 -0.04 -0.06 0.11 -0.09 0.05 0.22 -0.07 0.08 -0.04 -0.08 -0.06 0.23 0.04 -0.03 -0.12 -0.12 -0.05 0.15 0.01 0.02 -0.02 0.02 0.15 -0.04 0.01 -0.19 -0.02 0.15 -0.23 -0.07 0.25 -0.04 -0.10 0.10 0.07 0.00 0.02 0.08 0.11 -0.12 0.10 0.09 -0.07 -0.12 0.04 0.11 -0.05 0.01 0.07 0.12 -0.11 0.01 -0.07 0.28 -0.03 -0.00 -0.05 -0.08 -0.05 0.15 -0.03 0.09 -0.03 0.01 -0.20 -0.04 0.20 0.10 -0.06 0.04 0.08 0.17 -0.13 -0.09 0.03 0.08 0.08 0.06 -0.02 0.04 0.13 0.03 0.09 -0.02 -0.07 -0.00 0.05 -0.00 0.16 0.12 -0.01 0.11 -0.05 0.05 -0.13 0.18 -0.16 -0.06 -0.01 0.11 0.05 -0.18 0.21 0.12 -0.02 0.05 0.03 -0.09 0.07 -0.13 0.17 -0.14 -0.06 -0.03 -0.15 -0.08 -0.05 -0.15 0.03 -0.14 0.05 0.07 -0.06 -0.06 -0.14 -0.11 0.13 -0.08 0.07 0.10 -0.07 -0.05 0.05 -0.05 -0.02 0.13 -0.21 -0.16 -0.12 -0.11 -0.06 -0.08 0.16 0.10 -0.03 0.11 -0.04 0.07 0.06 -0.16 0.12 -0.11 0.22 -0.10 -0.08 -0.05 -0.14 0.03 -0.12 0.02 -0.08 -0.04 0.17 -0.09 -0.02 0.11 -0.17 -0.10 -0.16 0.01 -0.02 0.08 0.11 0.10 -0.10 0.16 -0.02 0.25 -0.12 -0.07 0.03 -0.16 -0.09 0.02 -0.07 -0.02 0.16 -0.20 0.15 0.02 0.05 -0.15 -0.00 0.04 0.16 -0.04 -0.07 -0.05 0.16 -0.01 0.07 -0.00 -0.19 0.15 -0.05 0.06 -0.07 -0.14 0.01 -0.02 -0.12 -0.04 0.17 0.01 -0.02 0.14 -0.02 0.10 -0.00 -0.21 -0.02 0.03 -0.13 0.12 -0.16 -0.08 0.13 -0.14 -0.05 -0.09 -0.10 -0.09 -0.05 -0.03 -0.04 -0.10 -0.08 0.09 -0.06 -0.04 0.16 -0.01 0.14 -0.00 -0.18 0.14 -0.01 0.10 -0.08 -0.15 -0.01 0.17 -0.00 0.08 0.01 -0.18 0.11 -0.18 -0.03 -0.08 -0.06 -0.10 0.01 0.01 0.02 0.05 0.02 -0.05 0.04 0.03 0.08 -0.01 0.01 0.02 -0.01 -0.07 0.03 0.06 -0.02 -0.07 -0.03 0.12 0.16 -0.11 -0.06 -0.19 -0.09 -0.01 -0.05 0.05 -0.01 -0.14 -0.01 -0.01 0.05 0.07 0.19 0.14 -0.31 0.01 0.05 -0.17 -0.02 0.05 0.10 -0.11 0.00 0.08 -0.19 0.08 0.22 0.00 0.06 0.26 -0.03 0.02 -0.16 -0.13 -0.19 -0.04 -0.06 -0.15 -0.05 0.05 -0.02 -0.04 0.05 -0.01 -0.05 -0.01 0.03 0.04 0.01 -0.16 -0.03 -0.01 0.03 0.04 0.12 0.15 -0.22 -0.02 0.04 0.13 -0.14 0.01 0.25 -0.01 0.02 -0.16 -0.10 -0.22 -0.10 0.12 0.04 0.03 -0.00 -0.03 0.05 0.01 -0.06 0.03 0.11 0.06 0.07 -0.04 -0.16 -0.00 -0.19 0.01 -0.01 -0.01 -0.05 -0.06 -0.10 0.40 0.01 0.10 0.04 -0.06 -0.04 -0.12 -0.03 0.01 -0.09 -0.01 -0.14 0.07 -0.07 -0.16 0.22 0.10 0.05 -0.17 0.00 0.14 -0.16 0.02 -0.04 -0.07 0.02 -0.04 -0.09 0.00 0.07 0.08 -0.10 0.01 0.17 0.09 0.15 -0.00 0.07 0.12 0.08 -0.18 -0.00 -0.03 -0.21 0.02 0.00 -0.01 -0.12 0.04 -0.02 -0.00 -0.06 -0.03 -0.08 0.03 -0.05 -0.15 0.32 0.09 0.09 -0.19 0.03 -0.03 -0.10 -0.05 0.05 0.09 0.07 0.15 0.07 -0.19 -0.00 -0.02 -0.05 -0.04 0.02 0.01 -0.01 -0.08 0.05 -0.14 0.06 -0.15 -0.04 0.11 -0.10 0.13 -0.05 0.11 0.03 -0.09 -0.07 -0.03 0.02 0.03 0.20 -0.00 -0.09 0.22 -0.25 0.13 0.08 -0.03 0.04 0.22 -0.13 -0.08 -0.03 -0.00 0.05 -0.02 -0.02 0.08 -0.07 -0.02 0.26 -0.05 0.01 0.31 -0.09 -0.03 -0.09 -0.09 0.14 -0.16 -0.14 0.15 -0.01 0.11 0.02 -0.04 0.05 0.03 0.01 0.00 -0.02 -0.01 -0.00 -0.01 -0.07 0.06 -0.06 0.09 0.06 -0.07 0.01 0.21 -0.16 -0.07 -0.02 0.03 0.04 -0.04 -0.00 0.28 -0.09 0.05 -0.16 -0.12 0.15 -0.00 0.17 0.00 0.01 -0.02 -0.02 -0.02 -0.03 0.07 -0.00 -0.02 0.04 -0.04 0.07 0.12 0.03 -0.04 -0.03 -0.01 -0.21 0.13 -0.13 -0.03 -0.09 -0.04 0.08 -0.27 -0.06 -0.00 -0.05 0.05 -0.10 0.16 -0.12 -0.05 -0.10 0.07 0.03 0.03 -0.08 0.13 -0.04 0.04 0.12 -0.10 -0.14 0.31 -0.08 0.12 -0.13 -0.03 0.11 0.03 -0.06 -0.13 -0.15 0.05 -0.08 -0.03 -0.00 0.05 0.15 -0.06 0.01 -0.02 -0.03 0.22 -0.10 0.07 0.23 -0.01 0.13 -0.07 -0.12 0.12 -0.12 -0.03 -0.13 0.09 -0.06 0.06 -0.08 0.16 -0.15 -0.05 0.23 -0.13 0.07 -0.07 -0.06 -0.07 -0.10 0.06 0.03 0.05 -0.03 0.22 -0.04 0.08 -0.05 0.05 -0.02 -0.01 -0.03 -0.07 -0.08 0.21 0.06 0.06 0.06 -0.10 -0.18 -0.11 -0.03 0.13 0.07 0.02 -0.09 0.09 -0.03 0.15 0.15 -0.05 -0.07 -0.01 0.16 0.08 0.04 -0.10 -0.06 0.03 0.14 -0.08 0.09 -0.06 0.05 -0.19 0.24 0.18 -0.28 0.23 -0.04 -0.07 0.03 -0.02 -0.06 -0.00 -0.06 -0.07 0.01 -0.06 -0.00 0.01 0.07 -0.00 0.04 0.06 0.05 -0.06 0.09 -0.14 -0.18 0.02 -0.13 -0.15 -0.15 -0.06 0.03 0.12 0.06 -0.07 -0.05 -0.00 0.15 -0.07 0.11 -0.01 0.09 -0.23 0.24 -0.02 -0.06 -0.00 -0.02 -0.04 0.01 0.09 0.11 -0.06 0.07 -0.16 -0.16 0.02 0.00 0.01 0.03 0.02 -0.01 0.03 -0.02 0.01 -0.00 -0.00 0.02 0.05 0.00 0.02 0.09 -0.13 -0.15 -0.05 0.03 0.08 0.02 -0.16 0.00 0.06 0.09 -0.05 0.05 -0.15 -0.34 0.01 0.01 -0.01 -0.08 -0.01 0.04 0.03 0.05 -0.02 -0.03 0.05 -0.02 -0.06 -0.02 0.14 -0.22 -0.13 0.52 0.06 0.19 -0.17 -0.09 0.05 -0.06 0.00 0.06 0.08 -0.06 0.14 0.04 0.07 -0.08 -0.05 0.03 -0.02 0.00 0.03 0.01 -0.00 0.10 -0.16 -0.25 0.03 0.07 0.01 -0.08 -0.00 0.04 -0.01 0.05 -0.01 -0.11 -0.06 0.25 -0.06 0.12 -0.14 -0.00 0.01 0.09 0.05 -0.05 -0.02 0.00 -0.01 -0.06 -0.03 -0.04 -0.02 -0.03 -0.04 -0.12 0.01 -0.01 -0.05 0.05 0.07 -0.08 0.12 0.04 0.10 -0.15 0.09 0.24 0.03 0.01 -0.02 -0.00 0.02 -0.11 0.13 0.07 0.18 -0.02 -0.08 -0.01 -0.16 0.13 0.36 -0.05 0.10 -0.00 -0.05 0.08 -0.02 -0.05 0.04 0.01 -0.00 -0.01 -0.08 0.01 0.00 -0.05 -0.14 -0.08 0.04 0.01 -0.04 -0.04 0.01 -0.15 -0.09 0.39 -0.19 -0.15 0.12 -0.05 0.04 0.05 0.03 -0.09 0.11 0.06 0.15 -0.03 -0.01 -0.02 -0.17 0.12 0.29 -0.07 0.10 -0.00 -0.01 0.02 -0.00 -0.06 -0.03 -0.04 0.00 -0.10 -0.08 0.23 -0.09 0.04 -0.02 -0.05 0.00 0.01 -0.12 -0.03 -0.06 0.01 -0.00 0.03 -0.07 -0.02 0.01 -0.13 0.02 0.33 -0.03 0.12 -0.03 0.05 -0.02 0.02 0.05 0.02 -0.10 0.16 0.19 0.29 0.07 -0.00 -0.17 0.10 0.18 0.07 0.06 -0.18 0.09 -0.07 -0.20 -0.08 0.05 -0.17 -0.18 0.06 0.06 -0.06 -0.08 -0.08 -0.04 -0.02 0.04 0.03 0.02 -0.02 -0.08 -0.07 -0.01 -0.06 -0.00 0.02 -0.07 0.25 0.17 0.09 0.07 -0.00 -0.01 -0.10 0.02 0.29 0.04 0.06 -0.18 0.15 0.16 0.05 -0.00 -0.11 0.01 -0.01 -0.20 -0.06 0.01 0.02 -0.02 -0.00 0.03 -0.07 -0.01 0.01 0.03 0.15 0.06 -0.04 0.05 0.00 -0.05 0.04 -0.02 -0.03 0.08 0.04 -0.03 0.06 -0.04 -0.20 0.07 -0.08 0.07 0.04 0.12 0.09 -0.06 -0.12 -0.03 0.06 0.00 0.04 -0.22 -0.07 0.04 0.03 0.06 0.09 -0.09 -0.15 -0.04 -0.06 0.16 0.18 -0.30 -0.14 0.04 -0.12 -0.08 0.13 -0.08 0.04 0.05 -0.07 0.14 0.05 0.14 -0.12 -0.02 0.07 -0.06 -0.14 -0.12 -0.03 -0.08 0.10 0.02 0.08 0.22 0.26 -0.04 -0.02 0.15 -0.11 0.05 -0.00 0.06 0.04 0.08 0.12 -0.19 -0.12 -0.05 0.00 -0.02 0.10 -0.20 -0.16 0.07 -0.08 0.08 -0.01 0.11 -0.09 -0.11 0.02 0.00 0.06 0.02 0.25 -0.03 0.01 -0.02 -0.00 -0.00 -0.10 0.04 0.01 0.06 -0.10 -0.02 -0.07 -0.16 0.01 -0.09 0.20 0.04 0.12 0.22 -0.08 -0.19 0.07 0.02 0.01 0.06 -0.08 0.08 0.15 0.04 0.03 -0.00 0.01 -0.10 0.10 -0.13 -0.02 -0.12 0.22 0.12 -0.07 0.24 0.09 -0.03 0.01 0.03 -0.02 -0.01 -0.00 0.02 0.03 -0.02 0.04 0.02 -0.03 0.04 0.07 0.04 0.01 -0.02 -0.03 -0.19 -0.40 0.12 -0.05 -0.17 0.23 -0.10 0.00 -0.04 0.19 0.04 0.07 0.05 -0.05 -0.04 0.13 -0.01 -0.08 -0.06 0.24 0.09 -0.02 0.00 0.03 0.02 0.03 -0.02 0.04 -0.01 -0.00 -0.15 -0.22 0.11 -0.00 -0.05 0.01 0.00 -0.07 0.02 -0.04 0.00 -0.01 0.03 -0.04 0.02 0.08 -0.11 0.07 -0.06 0.04 0.02 -0.03 0.06 0.01 0.02 -0.01 0.04 -0.28 -0.12 -0.08 0.04 0.10 0.28 -0.11 -0.09 0.06 0.02 0.03 -0.17 -0.02 0.15 0.02 -0.03 0.06 -0.01 0.15 -0.04 0.14 0.20 -0.27 0.11 0.15 0.23 -0.27 -0.08 0.06 -0.11 0.03 0.06 0.05 -0.02 0.05 -0.00 -0.07 -0.01 -0.13 0.04 0.06 -0.13 0.02 -0.07 0.04 -0.08 0.11 0.12 -0.16 -0.12 0.00 0.03 0.02 -0.05 -0.01 0.10 0.04 0.25 -0.12 0.13 -0.06 0.16 -0.19 0.03 0.01 0.04 -0.02 0.05 -0.17 0.09 0.05 -0.10 0.06 0.06 -0.06 0.10 0.01 -0.08 -0.02 0.01 -0.10 0.16 -0.01 -0.05 -0.19 -0.06 -0.15 0.01 0.02 -0.03 -0.06 -0.03 0.01 -0.27 0.13 0.14 -0.08 -0.00 0.07 -0.22 0.12 0.19 -0.02 -0.01 0.01 0.04 -0.17 0.05 0.03 0.00 0.08 -0.01 0.03 0.05 0.09 -0.14 -0.05 0.06 0.03 -0.03 0.03 0.03 -0.02 -0.02 0.01 -0.00 -0.01 0.04 0.04 -0.01 -0.13 0.32 0.03 -0.20 0.26 0.11 0.02 -0.08 -0.19 -0.03 -0.03 -0.25 0.13 0.16 -0.02 -0.01 -0.06 0.02 -0.06 0.01 0.12 -0.03 0.01 0.02 0.03 -0.01 -0.02 0.01 0.03 0.02 -0.19 0.28 -0.02 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.01 0.06 0.04 0.01 -0.26 -0.09 -0.01 -0.05 -0.03 0.14 0.04 0.03 -0.12 0.08 0.11 0.02 0.01 -0.07 -0.03 -0.23 -0.05 0.04 -0.03 0.09 0.00 -0.08 0.02 -0.01 -0.04 0.06 -0.06 0.01 -0.08 -0.09 0.19 0.00 0.09 0.34 0.19 0.04 -0.07 0.00 0.08 -0.00 0.20 0.22 0.21 -0.16 -0.20 0.04 -0.02 -0.05 -0.01 -0.00 -0.01 0.04 0.10 0.00 0.01 0.00 -0.02 -0.31 -0.20 -0.14 -0.05 0.05 0.02 0.03 0.00 -0.03 0.34 0.08 0.08 -0.07 0.04 0.16 0.08 -0.03 -0.05 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.03 -0.01 0.00 0.01 0.00 0.06 -0.06 0.04 0.07 -0.10 -0.10 -0.07 -0.05 -0.12 0.00 -0.04 -0.01 -0.29 -0.22 -0.13 0.10 -0.01 -0.13 -0.15 -0.15 -0.06 -0.00 0.05 -0.00 0.01 -0.03 -0.00 -0.01 0.01 0.01 0.15 0.29 0.20 0.13 0.41 0.19 0.04 -0.04 0.14 0.03 -0.12 0.10 0.01 -0.01 -0.00 0.01 -0.04 0.02 -0.00 0.01 0.01 0.01 -0.01 -0.00 0.00 -0.02 0.01 0.06 -0.07 -0.11 -0.19 -0.21 -0.11 -0.01 0.02 -0.02 0.00 -0.01 -0.01 0.11 0.35 0.14 0.02 -0.10 0.09 0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.05 0.04 -0.03 0.03 0.04 -0.01 -0.04 -0.19 0.13 -0.12 0.00 -0.02 0.04 0.21 -0.18 -0.30 -0.02 0.01 -0.02 0.06 -0.10 0.51 -0.00 -0.01 -0.00 -0.06 0.22 -0.03 -0.01 -0.11 0.34 -0.05 0.09 -0.02 0.06 -0.06 -0.05 -0.04 0.05 -0.01 -0.02 -0.07 0.01 0.03 0.04 0.01 0.00 -0.03 0.03 -0.02 0.01 -0.02 -0.01 0.01 -0.01 0.29 -0.10 -0.35 -0.20 0.05 -0.07 -0.01 0.01 -0.01 -0.00 -0.02 0.00 -0.04 0.01 -0.02 -0.01 0.01 -0.00 0.02 0.00 0.00 0.01 0.00 0.01 -0.00 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.03 -0.00 -0.02 0.02 -0.01 0.03 -0.01 -0.09 -0.05 0.03 -0.04 -0.05 0.04 0.08 0.42 -0.30 0.28 -0.01 0.06 -0.14 0.16 -0.14 -0.21 0.07 -0.09 0.10 0.14 -0.08 0.38 0.06 0.09 0.03 -0.01 0.13 -0.07 0.01 -0.09 0.24 -0.02 -0.12 -0.01 -0.19 0.04 0.03 -0.07 0.05 -0.03 -0.00 -0.07 -0.11 0.04 -0.02 -0.06 -0.04 -0.05 0.01 0.11 -0.02 0.09 0.05 -0.02 0.07 0.13 0.08 -0.10 -0.15 -0.01 -0.05 0.03 -0.03 0.04 -0.00 0.08 -0.04 0.01 0.00 -0.04 0.01 0.02 0.03 -0.08 -0.05 -0.03 -0.00 -0.01 -0.01 -0.00 -0.04 -0.03 0.09 -0.04 0.10 -0.02 0.00 0.03 0.00 -0.01 -0.00 -0.05 -0.02 0.09 0.06 -0.02 0.06 0.04 -0.02 -0.10 -0.45 0.36 -0.30 -0.00 0.16 0.04 -0.07 0.07 0.09 0.06 -0.16 0.16 -0.05 0.03 -0.16 -0.05 0.09 -0.10 -0.01 -0.07 0.02 0.03 0.07 -0.13 -0.03 -0.03 -0.07 -0.06 -0.15 -0.11 0.00 0.01 -0.02 -0.08 -0.07 0.16 0.11 -0.06 -0.13 -0.05 -0.07 -0.02 0.17 0.03 0.12 0.06 -0.05 0.13 -0.10 0.15 0.16 0.02 0.02 0.02 -0.05 0.07 -0.06 0.00 0.14 -0.08 -0.01 -0.01 0.02 0.04 0.02 0.01 -0.16 -0.06 -0.03 0.02 0.01 -0.04 -0.01 -0.07 -0.04 0.13 -0.06 0.16 0.01 0.02 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.02 -0.00 0.00 0.01 0.02 -0.04 0.01 -0.02 0.04 0.06 -0.09 -0.05 -0.07 -0.00 0.08 0.01 0.13 -0.00 0.11 -0.10 0.01 -0.14 0.00 -0.03 -0.00 -0.01 0.02 -0.06 -0.01 -0.02 0.01 -0.01 0.01 0.01 -0.05 0.10 -0.09 -0.36 -0.36 0.69 0.27 0.11 -0.06 -0.01 -0.11 0.11 0.01 0.01 -0.03 0.03 -0.06 0.00 -0.07 0.03 0.08 0.05 -0.01 0.02 -0.00 -0.01 0.01 0.01 -0.02 0.04 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.00 -0.00 0.03 0.02 -0.06 -0.01 0.00 0.03 0.01 0.02 -0.03 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.05 -0.01 -0.02 0.06 0.03 -0.05 -0.02 -0.01 0.09 0.06 0.05 0.01 0.05 -0.06 0.02 0.05 0.03 -0.17 -0.17 0.13 0.11 0.06 -0.13 0.02 0.21 -0.15 0.00 -0.15 -0.00 0.07 0.10 0.06 0.15 0.18 0.01 0.15 0.03 -0.01 -0.07 0.06 -0.05 -0.17 -0.19 0.24 0.12 -0.03 -0.08 0.01 -0.15 -0.02 -0.26 -0.16 0.07 -0.23 -0.04 0.17 0.11 -0.22 -0.19 -0.01 -0.01 -0.01 0.05 0.03 -0.01 -0.03 0.15 -0.10 0.01 0.00 0.02 0.05 0.05 0.02 0.25 0.06 0.05 0.02 0.02 -0.07 -0.04 -0.10 -0.03 -0.23 -0.15 0.12 -0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.04 0.03 -0.02 0.02 -0.07 -0.06 -0.16 -0.05 -0.03 -0.02 -0.04 -0.02 0.39 -0.04 0.43 0.10 0.02 0.09 -0.01 -0.05 -0.04 -0.04 0.00 -0.20 0.12 -0.10 0.04 0.02 0.07 0.07 -0.18 0.16 -0.02 0.04 -0.17 -0.31 0.05 0.06 0.04 -0.01 -0.05 0.07 -0.03 0.00 0.00 -0.02 -0.00 -0.01 -0.29 0.32 0.34 0.06 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.02 -0.00 -0.04 -0.01 -0.00 0.03 0.02 0.02 0.01 0.01 0.00 0.03 0.01 0.01 0.01 -0.02 -0.02 -0.01 0.02 -0.03 -0.04 0.01 -0.00 -0.01 -0.02 0.27 -0.04 -0.01 -0.21 -0.16 0.22 0.08 0.10 -0.36 -0.37 -0.19 0.06 0.05 0.20 -0.04 0.03 0.06 -0.03 -0.07 0.06 -0.15 -0.02 0.04 -0.01 0.05 -0.06 0.03 0.12 0.08 0.01 0.04 -0.03 -0.00 0.12 -0.02 -0.13 0.04 -0.03 0.06 -0.03 -0.02 0.06 0.09 -0.07 -0.01 -0.04 -0.03 0.01 -0.02 -0.03 -0.05 -0.05 0.05 -0.05 0.01 0.07 -0.07 -0.33 0.04 0.18 0.02 0.17 -0.22 -0.19 0.06 0.03 0.10 -0.05 -0.03 0.01 0.00 0.01 0.01 0.02 0.07 0.02 0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.02 -0.04 -0.05 0.07 -0.01 -0.02 0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.03 0.01 0.01 0.01 -0.01 0.06 -0.07 0.03 -0.01 0.06 0.04 0.11 -0.02 -0.05 -0.01 -0.02 0.00 -0.35 -0.06 -0.05 -0.07 0.00 -0.07 0.01 0.24 0.02 -0.05 -0.12 0.06 0.16 -0.21 0.08 -0.03 0.17 0.14 0.17 -0.14 -0.01 -0.00 0.17 0.20 -0.04 -0.02 0.00 -0.01 0.05 -0.00 -0.03 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 0.59 0.10 -0.30 -0.06 -0.20 -0.00 -0.00 0.00 0.01 0.02 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.01 0.04 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.02 -0.03 -0.01 0.01 -0.04 -0.03 0.01 -0.00 -0.01 -0.02 0.01 0.02 0.02 -0.01 0.00 0.02 0.00 0.01 0.05 -0.08 0.02 0.03 -0.17 0.00 0.03 0.07 0.05 -0.07 0.22 0.07 0.14 0.06 -0.08 0.06 0.01 -0.01 -0.01 -0.16 0.00 0.07 0.10 0.07 0.08 -0.13 0.03 -0.06 0.09 0.07 -0.09 0.07 0.02 -0.03 -0.07 -0.05 0.05 -0.21 -0.17 0.06 -0.24 -0.18 -0.16 0.14 0.08 -0.16 0.26 0.16 0.07 0.30 -0.04 -0.21 -0.07 -0.16 -0.02 -0.01 -0.01 0.00 -0.11 0.10 -0.01 0.00 0.01 0.05 0.06 0.04 -0.05 0.03 -0.00 0.00 0.03 -0.02 0.11 -0.23 -0.23 -0.12 0.26 0.10 -0.00 -0.03 -0.01 0.00 -0.01 0.02 0.03 -0.02 -0.02 -0.03 0.01 -0.01 -0.02 -0.01 -0.02 -0.05 0.10 -0.02 -0.02 0.06 0.09 -0.07 -0.06 -0.04 -0.02 0.02 0.03 -0.25 -0.16 0.39 -0.11 -0.03 -0.09 0.03 0.41 0.02 -0.03 -0.01 -0.11 -0.02 0.11 -0.04 0.03 -0.09 -0.07 0.24 -0.15 -0.06 0.06 0.27 0.13 -0.02 -0.04 -0.02 -0.01 -0.02 -0.01 -0.03 0.00 0.01 -0.02 0.04 0.03 -0.27 -0.19 0.24 0.32 0.03 0.15 0.04 0.01 0.01 0.00 -0.00 0.01 0.00 0.00 -0.03 -0.00 0.00 0.04 0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.03 -0.02 -0.04 -0.03 0.02 0.03 0.01 0.01 -0.02 -0.03 0.02 -0.01 -0.06 -0.02 0.04 0.06 -0.06 0.05 0.04 0.03 -0.07 0.61 -0.36 0.41 -0.03 0.04 -0.23 -0.12 0.03 0.07 0.06 0.05 0.02 -0.09 -0.04 0.07 0.04 0.03 0.01 0.01 0.11 0.01 0.02 0.08 -0.11 -0.06 0.03 -0.00 -0.23 0.08 0.03 0.01 -0.00 -0.02 -0.02 -0.01 0.04 0.02 0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.08 0.03 -0.00 -0.00 0.00 -0.03 -0.24 -0.02 0.16 0.01 0.06 -0.08 0.07 -0.05 0.01 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.04 -0.06 0.03 -0.01 0.07 -0.07 -0.09 -0.02 0.08 0.09 -0.06 0.00 0.14 0.20 0.15 0.02 -0.11 -0.22 0.31 -0.16 -0.29 -0.00 0.01 0.00 -0.22 0.03 -0.28 0.17 0.08 0.10 -0.04 0.02 -0.03 -0.09 -0.28 0.23 0.04 0.14 -0.07 0.09 -0.15 -0.12 -0.14 0.08 0.03 -0.07 -0.18 -0.04 0.05 0.00 -0.02 -0.04 -0.00 0.04 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.22 0.07 0.23 0.05 0.12 0.16 0.03 0.06 -0.04 -0.01 -0.01 0.01 0.02 -0.00 0.04 -0.01 0.02 0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.02 0.08 0.01 -0.02 0.04 -0.00 0.10 0.04 0.06 -0.07 -0.06 -0.04 0.02 0.08 -0.28 -0.02 -0.02 0.07 0.02 0.40 -0.11 -0.21 0.03 0.03 0.01 0.18 0.09 -0.11 -0.06 -0.02 -0.05 -0.09 -0.20 -0.08 -0.11 -0.34 0.26 0.05 0.14 -0.07 -0.13 -0.07 -0.10 0.01 -0.07 0.11 0.02 0.07 0.08 -0.13 -0.11 -0.03 -0.05 0.13 -0.04 -0.01 -0.05 0.03 0.01 0.01 0.00 -0.25 0.01 0.23 0.11 0.16 0.18 -0.09 -0.02 -0.05 0.01 0.00 -0.00 -0.02 0.01 0.02 -0.02 0.02 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.01 -0.05 -0.01 -0.05 0.01 0.01 0.05 -0.03 -0.06 0.01 0.03 0.05 -0.07 0.01 0.12 0.06 0.10 -0.06 0.16 0.00 0.02 0.15 0.22 0.04 0.02 0.02 0.47 0.05 0.25 -0.16 -0.05 -0.13 -0.02 -0.25 0.01 0.00 0.01 -0.07 0.03 -0.03 0.01 -0.02 0.01 0.00 0.19 -0.22 0.12 0.07 0.31 0.25 -0.24 -0.16 -0.02 0.01 0.19 -0.14 -0.00 -0.03 0.02 0.01 -0.00 -0.00 0.10 0.06 -0.08 -0.11 -0.03 -0.06 -0.00 0.05 -0.04 0.01 0.00 0.01 -0.06 0.01 -0.03 0.01 -0.01 -0.01 -0.00 0.01 0.00 0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.02 0.07 0.17 0.25 -0.03 0.01 -0.12 -0.14 -0.11 -0.02 -0.04 -0.18 -0.07 0.15 0.22 -0.03 0.09 0.16 0.10 -0.02 -0.04 0.01 -0.01 -0.01 0.01 0.05 -0.16 -0.09 -0.09 0.00 -0.17 -0.07 -0.20 0.01 -0.01 0.15 -0.01 -0.32 0.14 -0.19 0.31 0.28 -0.14 0.08 0.06 -0.01 -0.14 -0.12 0.01 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.03 -0.00 0.01 0.02 0.01 0.05 -0.05 -0.08 0.10 -0.12 -0.13 -0.12 0.20 0.19 -0.00 -0.00 -0.01 0.00 -0.01 0.03 -0.01 0.00 -0.00 0.01 -0.01 -0.01 0.02 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.02 0.02 -0.01 -0.06 0.06 -0.00 -0.07 -0.08 -0.07 0.05 -0.09 0.03 0.01 0.16 -0.05 -0.10 0.09 -0.00 0.02 -0.07 0.08 0.35 0.09 0.08 -0.05 0.00 0.01 0.30 0.08 -0.02 0.00 0.04 -0.05 -0.17 -0.21 -0.20 -0.09 -0.26 0.11 -0.06 0.04 -0.01 0.06 -0.02 -0.00 -0.05 -0.11 0.24 -0.02 0.03 0.18 -0.25 -0.24 -0.09 -0.04 0.28 -0.16 0.01 0.01 -0.05 0.04 0.01 0.02 -0.16 -0.09 0.14 0.16 0.04 0.09 0.08 -0.03 0.11 -0.01 -0.00 -0.00 -0.02 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.02 0.00 -0.02 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.02 -0.02 0.00 -0.01 0.01 0.03 0.02 0.03 -0.00 0.03 -0.01 -0.01 -0.02 0.02 -0.07 0.03 -0.06 0.11 -0.31 -0.24 0.10 0.21 0.30 -0.07 0.01 0.02 -0.17 -0.09 0.15 0.35 0.22 0.13 -0.09 0.23 -0.16 -0.03 -0.04 -0.08 -0.05 -0.12 0.06 0.05 0.09 0.10 -0.12 0.00 0.14 -0.12 -0.15 0.14 -0.15 -0.21 -0.13 -0.01 0.25 -0.17 0.02 0.02 -0.06 0.04 -0.03 0.04 0.03 -0.06 -0.04 0.04 -0.04 -0.04 -0.02 -0.01 -0.02 -0.02 0.00 0.00 0.02 -0.01 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.02 0.04 -0.01 0.01 -0.01 -0.02 -0.02 -0.01 0.02 -0.02 0.07 -0.06 0.10 -0.01 0.02 -0.02 -0.06 0.14 0.21 0.04 0.02 -0.00 -0.05 -0.04 0.07 0.00 -0.02 0.03 -0.06 0.09 -0.09 -0.02 0.01 -0.17 0.09 0.48 -0.22 0.06 -0.42 -0.41 -0.06 0.04 0.02 -0.03 -0.08 -0.02 -0.02 -0.03 -0.01 0.03 0.04 -0.05 -0.02 0.02 0.07 -0.04 -0.02 -0.02 0.09 0.24 -0.02 -0.31 0.12 0.06 -0.02 0.00 0.03 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.04 0.02 -0.00 -0.02 -0.01 -0.02 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 0.02 0.01 0.01 -0.03 -0.13 0.35 0.25 0.15 0.17 0.22 0.13 -0.02 -0.04 -0.16 -0.06 0.05 -0.33 -0.30 -0.01 -0.04 0.15 -0.08 -0.02 -0.05 0.04 0.08 -0.06 0.01 -0.19 0.09 0.04 -0.18 0.24 -0.09 -0.08 -0.34 -0.15 -0.16 -0.10 0.02 0.07 0.14 -0.17 -0.03 -0.08 0.08 -0.04 0.06 -0.04 -0.03 -0.05 0.01 0.05 -0.01 0.01 0.02 -0.00 -0.02 0.02 -0.01 -0.01 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.03 0.03 0.02 -0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.06 0.05 -0.03 -0.01 -0.01 -0.19 -0.08 -0.04 -0.04 0.14 -0.07 -0.07 0.02 0.01 0.01 0.14 -0.05 0.25 0.04 -0.02 0.05 0.20 0.37 0.42 0.14 0.06 -0.05 -0.14 -0.04 -0.08 0.05 -0.02 -0.04 -0.06 -0.01 0.18 -0.27 0.03 0.24 0.28 -0.05 -0.20 -0.03 0.01 0.17 -0.15 0.07 -0.13 -0.11 0.05 0.10 0.12 -0.11 -0.08 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 -0.13 0.08 -0.07 -0.01 -0.01 -0.22 0.02 -0.04 -0.07 0.14 0.01 -0.03 0.02 0.01 -0.01 0.13 -0.02 0.20 0.27 -0.06 0.37 -0.15 -0.28 -0.31 0.25 -0.05 -0.03 -0.32 0.09 0.01 0.09 0.07 -0.20 -0.05 -0.04 0.11 -0.16 -0.05 0.08 -0.10 0.06 0.04 -0.04 -0.11 0.13 -0.02 0.06 -0.05 0.09 -0.10 -0.10 -0.13 0.17 0.15 0.01 0.00 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.02 0.02 0.00 -0.01 0.01 -0.00 0.00 0.00 0.02 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 0.10 -0.07 0.09 0.04 -0.07 0.13 0.12 0.05 0.06 -0.13 -0.04 0.01 0.00 -0.01 0.02 -0.00 0.03 -0.04 0.38 -0.04 0.52 0.02 -0.02 0.16 -0.26 0.07 0.02 0.30 -0.09 -0.02 0.07 0.16 -0.31 -0.04 -0.11 -0.02 -0.10 -0.12 -0.07 0.00 0.16 -0.12 0.04 0.08 -0.15 0.06 -0.00 0.05 -0.05 0.08 0.07 0.07 -0.12 -0.11 -0.02 0.01 0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.12 0.11 -0.07 -0.04 0.04 -0.27 0.20 0.18 0.22 0.10 0.26 0.15 0.02 -0.01 0.05 -0.01 0.15 -0.24 0.11 -0.01 0.14 0.04 0.03 0.23 0.03 0.09 -0.04 -0.35 0.04 -0.05 0.03 -0.01 -0.02 0.07 0.08 -0.15 0.40 0.05 -0.24 0.04 -0.03 -0.01 -0.02 -0.19 0.08 0.01 -0.19 0.08 -0.06 0.05 0.06 0.07 -0.08 -0.06 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.03 0.01 -0.00 0.01 -0.02 -0.01 0.02 -0.02 -0.00 0.02 0.00 0.01 -0.02 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.07 -0.04 0.05 0.05 -0.10 0.16 0.15 0.20 0.24 -0.11 -0.09 -0.05 0.03 -0.01 0.06 0.02 0.02 0.01 0.04 -0.00 0.06 0.02 0.02 0.16 0.44 -0.25 0.01 0.21 0.00 0.07 0.06 -0.00 -0.08 0.02 0.06 -0.02 0.20 0.13 0.01 0.15 -0.12 -0.05 -0.01 0.28 0.06 -0.12 -0.07 -0.05 -0.04 -0.16 -0.01 -0.12 0.33 0.32 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.03 -0.03 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.01 0.00 0.01 -0.02 -0.01 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.06 -0.03 0.31 0.23 0.25 0.05 -0.18 -0.14 0.05 -0.00 0.05 0.08 -0.22 0.42 -0.03 -0.01 -0.04 -0.10 -0.23 -0.04 -0.15 0.06 0.00 0.05 -0.03 -0.03 0.09 -0.06 -0.03 -0.00 0.10 0.09 0.21 0.22 0.13 -0.09 -0.22 0.22 -0.01 0.00 -0.01 -0.01 0.15 -0.05 0.00 0.03 0.01 0.15 -0.23 -0.21 -0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.01 -0.00 -0.00 -0.02 0.01 -0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.02 0.00 -0.02 -0.01 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.05 -0.04 -0.01 0.13 0.02 0.09 -0.09 -0.05 0.08 -0.04 0.15 -0.04 0.05 -0.03 -0.06 -0.10 0.23 -0.27 0.02 -0.07 -0.10 0.09 0.10 0.06 0.01 0.01 -0.05 -0.15 -0.00 -0.20 0.02 -0.03 0.03 -0.07 -0.13 -0.13 0.40 -0.19 -0.00 0.35 -0.12 -0.04 -0.04 0.05 -0.02 0.01 -0.05 -0.07 -0.05 -0.05 -0.01 -0.01 0.06 -0.02 -0.04 0.12 0.11 -0.07 -0.08 -0.02 0.06 -0.10 -0.09 0.22 -0.28 -0.26 0.02 -0.11 -0.13 0.02 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.03 0.03 -0.00 0.01 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.02 -0.01 -0.02 0.02 0.02 -0.02 0.01 0.01 -0.05 0.00 -0.03 0.06 0.03 -0.05 0.02 -0.06 0.02 0.03 0.03 0.11 0.02 -0.06 0.04 0.04 -0.06 -0.09 -0.03 0.03 0.02 -0.02 0.00 -0.02 -0.00 0.09 -0.13 0.01 0.00 0.01 -0.07 -0.14 -0.13 0.53 -0.04 -0.09 0.09 -0.19 -0.16 -0.05 -0.01 0.07 0.01 -0.02 -0.03 0.00 -0.03 -0.03 -0.00 0.04 -0.01 -0.03 0.19 0.15 -0.10 -0.11 -0.04 0.05 -0.10 -0.07 0.30 -0.41 -0.37 -0.02 0.04 0.06 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.03 0.01 0.02 0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.02 0.03 0.02 0.03 -0.01 0.02 0.00 0.01 -0.05 -0.02 0.05 -0.00 0.01 -0.01 0.05 -0.17 -0.13 0.18 -0.37 0.59 0.01 -0.01 -0.01 -0.18 -0.12 -0.07 0.00 -0.00 -0.00 0.08 0.09 -0.01 0.03 -0.01 0.04 -0.00 -0.01 -0.00 0.14 0.13 -0.07 -0.50 0.02 -0.09 -0.01 -0.03 0.05 0.00 0.01 0.01 0.02 -0.01 -0.03 -0.01 0.01 0.00 0.02 0.03 0.01 0.01 0.01 -0.01 0.01 0.03 -0.01 0.07 -0.13 -0.12 0.03 0.01 -0.06 -0.02 0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.04 0.01 0.04 -0.13 -0.04 0.14 0.12 0.13 -0.03 0.02 0.05 0.01 -0.00 0.01 -0.04 0.31 -0.47 -0.07 0.01 -0.09 -0.06 -0.13 -0.05 -0.14 0.04 0.01 -0.07 0.03 0.02 0.03 0.10 -0.19 0.00 -0.06 -0.03 -0.31 0.23 0.51 0.06 -0.22 0.09 0.02 0.01 0.01 -0.05 0.09 -0.09 0.00 0.02 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.03 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.01 0.01 0.01 0.00 -0.03 0.02 -0.02 0.01 0.00 -0.00 0.00 -0.03 0.01 -0.03 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.03 0.07 0.02 0.03 0.03 0.04 0.02 -0.04 -0.02 -0.09 -0.04 0.04 -0.06 0.01 -0.09 0.29 0.03 0.35 -0.00 -0.01 0.00 -0.05 0.00 0.01 0.03 0.01 0.02 -0.35 -0.21 0.72 -0.02 -0.07 -0.03 -0.04 0.09 0.14 0.02 -0.13 0.08 -0.00 0.02 0.02 -0.02 0.06 -0.05 -0.01 -0.00 0.01 -0.02 0.04 0.04 0.00 0.00 0.01 0.00 -0.00 0.00 0.01 0.00 -0.03 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.01 -0.03 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.06 0.06 -0.03 -0.01 -0.00 -0.01 -0.03 -0.01 0.02 0.00 -0.02 0.00 -0.04 -0.17 -0.14 -0.02 0.04 -0.06 0.03 -0.06 -0.09 0.04 0.06 0.04 -0.00 0.00 -0.01 0.01 -0.01 0.03 -0.01 -0.01 -0.01 -0.13 -0.22 -0.24 -0.30 0.04 0.03 0.05 0.04 0.05 0.00 -0.02 0.02 0.01 0.03 -0.01 0.13 0.08 -0.00 0.51 -0.04 -0.39 -0.02 0.21 0.17 -0.33 -0.26 -0.07 0.02 0.02 -0.01 -0.01 -0.02 -0.03 0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 0.03 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.09 -0.09 0.01 0.03 0.01 0.02 0.04 0.03 -0.03 -0.00 0.03 -0.00 0.03 0.42 0.28 -0.02 0.05 -0.07 -0.04 -0.07 -0.09 -0.25 -0.39 -0.22 0.02 0.01 -0.03 -0.06 0.00 -0.08 0.00 -0.02 0.00 -0.04 -0.08 -0.09 -0.14 0.09 -0.00 -0.33 0.09 0.01 0.01 -0.00 -0.00 0.02 0.03 -0.02 0.13 -0.05 -0.15 0.14 0.06 -0.14 0.03 0.37 -0.05 -0.10 0.07 -0.08 0.02 0.04 -0.01 -0.03 0.01 -0.00 -0.01 -0.04 -0.01 0.02 0.00 0.02 -0.00 0.00 0.00 0.00 0.01 0.01 0.03 -0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.02 0.01 0.01 -0.00 0.00 -0.01 0.00 0.09 0.07 -0.00 -0.02 -0.01 -0.01 -0.04 -0.02 0.02 0.00 -0.02 0.00 -0.10 -0.29 -0.27 -0.10 0.21 -0.41 -0.00 0.03 0.05 -0.21 -0.34 -0.18 -0.02 -0.01 0.02 -0.06 0.06 -0.18 -0.01 0.01 -0.01 0.05 0.09 0.09 0.06 0.04 -0.02 -0.09 -0.01 -0.03 -0.01 0.02 -0.02 0.00 -0.03 -0.04 0.02 -0.07 -0.08 -0.19 0.07 0.11 0.03 0.41 -0.11 0.07 0.24 -0.06 -0.01 -0.00 0.01 0.02 -0.02 -0.01 0.01 0.02 0.01 0.02 -0.01 0.04 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.51 -0.35 0.42 -0.15 0.00 -0.10 -0.03 0.02 -0.03 -0.07 0.16 -0.07 0.10 0.14 0.16 0.02 -0.04 0.10 0.03 0.01 0.00 0.01 -0.03 -0.04 -0.08 -0.03 0.07 0.06 0.06 -0.00 0.21 0.00 0.23 -0.03 -0.06 -0.02 -0.05 -0.09 0.05 0.01 -0.01 -0.02 -0.11 -0.07 0.24 -0.01 -0.02 0.00 0.02 0.04 0.03 0.10 -0.04 -0.06 -0.01 -0.07 -0.00 -0.01 0.06 -0.03 0.07 0.10 -0.07 0.04 -0.14 -0.10 -0.05 -0.01 -0.07 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.01 0.03 -0.09 0.00 -0.00 -0.03 -0.05 0.21 -0.25 -0.21 0.00 0.00 -0.01 -0.00 0.14 -0.18 -0.01 -0.00 -0.01 -0.04 -0.06 -0.07 0.11 -0.04 -0.00 0.14 -0.05 -0.02 0.01 -0.01 0.00 0.02 0.03 -0.03 0.19 0.03 -0.10 0.28 0.01 -0.24 -0.00 -0.47 -0.07 0.17 0.53 -0.09 0.01 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 0.02 0.00 -0.00 -0.00 0.00 -0.04 -0.02 0.03 0.00 0.01 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 0.01 -0.02 -0.00 0.05 -0.13 0.12 -0.02 0.01 0.01 0.40 -0.10 -0.15 -0.00 -0.00 0.00 0.01 0.12 -0.13 -0.00 0.00 -0.01 0.04 0.06 0.06 -0.22 -0.00 0.03 0.12 0.03 0.05 0.01 0.01 -0.03 0.00 -0.00 -0.01 0.06 -0.13 -0.18 -0.29 0.11 0.19 -0.11 0.09 0.52 -0.33 0.09 -0.26 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.02 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.02 -0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.14 0.54 0.57 -0.03 -0.03 -0.05 0.05 -0.01 -0.06 0.03 -0.10 -0.01 0.14 0.29 0.11 0.03 0.02 -0.02 -0.04 -0.01 -0.01 0.10 -0.05 -0.07 0.09 0.03 -0.06 -0.06 -0.06 0.01 0.05 -0.03 0.10 -0.01 -0.04 0.01 -0.08 -0.03 0.02 0.12 -0.01 -0.01 -0.00 -0.02 0.01 0.01 0.03 0.01 0.04 -0.02 -0.04 0.04 -0.01 -0.04 -0.00 -0.03 0.06 -0.05 0.03 -0.07 0.03 0.06 -0.02 -0.06 0.05 0.07 0.04 -0.21 -0.26 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.01 0.20 0.15 -0.16 -0.02 -0.01 0.01 -0.05 -0.03 0.04 -0.01 -0.02 0.02 0.11 0.72 0.58 0.00 -0.02 0.05 0.03 0.03 0.04 0.02 0.04 0.03 -0.03 -0.02 0.03 0.00 0.03 -0.03 -0.03 -0.00 -0.03 0.02 0.05 0.03 0.04 -0.01 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.01 -0.05 0.01 0.04 -0.01 0.03 0.03 0.03 0.05 -0.01 -0.02 -0.02 0.01 0.01 -0.02 -0.01 -0.06 -0.08 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 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -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 0.02 -0.03 0.09 -0.02 -0.01 -0.01 0.21 0.43 0.27 0.02 0.01 -0.01 0.03 -0.02 0.07 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.05 0.04 -0.01 -0.07 0.03 0.02 0.00 -0.00 0.00 0.00 0.02 0.01 0.08 0.04 -0.02 0.07 0.02 -0.09 -0.02 0.50 0.06 0.34 0.52 -0.04 0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.07 -0.01 -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 -0.01 -0.01 0.10 -0.01 -0.02 0.01 -0.01 -0.01 -0.04 -0.02 0.03 -0.01 -0.00 -0.00 -0.00 -0.06 -0.00 0.01 0.08 -0.06 0.03 0.08 -0.05 0.04 0.06 0.08 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.32 0.48 -0.26 0.61 0.07 0.41 -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 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.03 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.02 0.12 -0.01 -0.03 -0.00 -0.01 -0.00 0.50 0.19 -0.34 0.04 0.03 -0.00 0.02 0.73 0.08 0.03 0.11 -0.08 0.00 0.00 -0.00 0.00 0.00 0.00 0.03 -0.05 0.03 -0.01 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.02 0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.03 -0.02 0.03 0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.06 0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -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 0.07 -0.17 -0.08 -0.03 -0.00 0.00 -0.00 0.01 0.00 0.02 -0.00 0.03 -0.15 -0.11 -0.01 -0.02 -0.06 -0.02 -0.01 -0.03 0.01 0.00 0.01 -0.00 0.00 0.01 0.01 0.58 -0.44 0.10 -0.16 -0.53 -0.24 -0.03 -0.04 -0.03 0.04 -0.07 0.02 -0.00 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.02 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.06 0.01 -0.00 0.01 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 0.08 -0.18 -0.09 0.60 -0.07 -0.16 -0.02 0.01 -0.00 -0.07 -0.02 0.04 -0.17 -0.13 -0.00 0.01 -0.11 0.01 0.13 0.52 -0.39 -0.04 -0.08 0.05 -0.03 -0.06 -0.07 -0.03 0.03 -0.00 0.01 0.02 0.01 0.03 0.05 0.04 -0.04 0.07 -0.02 -0.01 0.01 0.05 0.03 0.00 0.02 -0.03 -0.06 0.02 -0.11 0.01 -0.03 0.00 0.00 -0.00 0.01 0.02 0.00 0.00 0.01 -0.00 -0.04 -0.03 0.03 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 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 -0.21 0.49 0.25 0.16 -0.02 -0.04 -0.00 -0.00 0.03 -0.05 -0.02 0.04 0.46 0.37 0.02 -0.01 -0.10 -0.01 0.03 0.13 -0.10 -0.08 -0.23 0.12 -0.09 -0.16 -0.19 0.17 -0.11 -0.01 -0.04 -0.12 -0.05 -0.01 -0.04 -0.04 0.01 -0.04 0.03 0.03 0.01 -0.07 -0.08 0.04 -0.05 0.01 0.00 -0.01 -0.00 0.02 0.03 0.00 -0.00 -0.00 -0.01 -0.05 -0.01 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.01 0.02 0.01 -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 -0.01 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 -0.08 0.18 0.10 0.15 -0.01 -0.04 0.05 -0.03 -0.02 -0.03 -0.01 0.02 0.17 0.14 0.00 -0.00 -0.06 -0.00 0.03 0.12 -0.10 0.20 0.53 -0.29 0.19 0.37 0.46 0.05 -0.03 -0.01 -0.01 -0.03 -0.01 -0.03 -0.05 -0.04 0.03 -0.07 0.02 -0.01 -0.01 -0.04 0.02 -0.02 0.03 -0.05 -0.06 0.04 -0.11 -0.05 -0.10 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.05 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.08 0.02 -0.08 -0.03 -0.03 -0.14 -0.00 0.02 0.01 0.01 -0.01 0.07 0.05 0.01 -0.00 0.01 -0.00 0.02 0.01 0.04 0.01 0.05 -0.03 0.04 0.04 0.05 0.07 -0.08 0.05 -0.01 -0.05 -0.03 0.25 0.44 0.37 -0.26 0.62 -0.24 -0.03 -0.06 0.12 0.03 -0.04 -0.04 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 -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 -0.03 0.08 0.00 -0.00 0.01 0.01 -0.23 -0.13 -0.14 -0.00 -0.00 0.00 0.05 0.05 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.09 -0.03 0.02 0.05 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.06 -0.03 0.01 0.10 -0.13 -0.02 -0.17 -0.02 0.65 0.56 -0.12 0.27 0.00 0.01 -0.00 0.01 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 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.05 -0.01 -0.00 -0.00 0.65 -0.19 -0.27 0.00 0.00 -0.00 0.02 0.07 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.02 -0.06 -0.03 -0.05 0.02 -0.02 0.00 -0.00 -0.01 -0.01 -0.01 0.09 0.11 -0.01 0.06 -0.06 0.02 0.26 -0.25 0.24 -0.34 0.33 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 -0.01 -0.04 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 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 -0.15 0.19 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.02 -0.01 -0.02 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.03 0.06 0.01 0.02 0.06 0.06 -0.16 0.01 0.03 -0.41 0.30 0.79 -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 -0.01 -0.00 0.00 0.04 -0.01 -0.07 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 -0.05 -0.04 0.01 0.00 0.00 -0.00 0.12 -0.44 0.64 0.00 -0.00 0.00 0.02 -0.04 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.04 0.02 0.03 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.57 -0.01 0.15 0.08 -0.04 -0.09 0.00 0.00 0.00 0.01 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 -0.05 0.04 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.09 0.30 -0.45 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 0.02 0.03 0.02 0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.76 -0.03 0.18 -0.14 0.10 0.23 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -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 -0.01 -0.01 0.00 -0.00 0.05 -0.03 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.08 -0.03 -0.01 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.05 -0.08 -0.05 0.01 -0.00 0.00 -0.02 -0.01 -0.02 0.55 0.46 0.67 0.03 0.00 0.01 0.04 -0.04 -0.05 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.02 0.00 0.00 -0.03 0.02 0.00 -0.01 0.01 -0.00 0.04 0.01 -0.07 0.08 0.05 0.14 0.01 -0.11 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.49 0.69 0.44 -0.10 0.03 -0.04 -0.06 0.08 -0.07 0.06 0.05 0.07 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.05 -0.03 -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 0.01 0.01 -0.01 0.84 0.35 -0.06 0.00 -0.00 0.00 0.01 -0.05 0.06 0.00 -0.01 -0.00 -0.20 0.20 0.14 -0.04 -0.00 0.03 -0.02 0.01 0.00 -0.02 -0.05 -0.12 -0.03 -0.10 0.11 0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.04 0.00 0.01 -0.00 0.00 0.01 -0.02 0.00 -0.02 -0.04 -0.12 0.09 -0.00 -0.00 0.00 -0.04 -0.03 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -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 0.01 0.00 -0.00 0.17 0.07 -0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 -0.01 -0.06 0.06 0.04 -0.13 -0.00 0.09 0.07 -0.03 -0.01 0.11 0.21 0.50 0.01 0.04 -0.05 0.02 0.03 0.02 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.03 -0.00 -0.01 -0.00 0.00 0.01 0.10 -0.02 0.11 0.21 0.57 -0.46 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.03 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 0.01 0.00 -0.01 0.05 0.02 -0.00 -0.00 0.07 -0.05 0.00 -0.00 0.00 -0.04 0.13 0.05 -0.08 0.09 0.06 0.71 -0.00 -0.52 -0.08 0.03 0.01 0.06 0.13 0.30 0.02 0.07 -0.07 -0.08 -0.12 -0.07 0.03 -0.01 0.01 0.04 -0.06 0.05 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.02 -0.06 0.04 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.04 -0.01 0.03 0.01 -0.01 0.00 -0.01 -0.01 -0.01 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 0.00 0.00 -0.00 0.08 0.03 -0.00 0.01 -0.06 0.04 -0.00 0.01 -0.01 0.01 -0.04 -0.02 0.05 -0.06 -0.04 -0.23 0.00 0.17 -0.22 0.09 0.03 0.11 0.22 0.53 0.09 0.32 -0.33 0.03 0.04 0.02 -0.01 0.00 -0.00 -0.06 0.09 -0.08 0.03 0.02 0.04 -0.05 -0.00 -0.01 -0.00 0.00 0.00 -0.05 0.02 -0.06 -0.13 -0.37 0.30 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.19 -0.10 0.01 -0.01 0.02 -0.01 0.00 -0.02 0.02 0.01 -0.03 -0.01 -0.41 0.47 0.31 -0.13 0.00 0.10 0.08 -0.03 -0.01 -0.01 -0.02 -0.03 0.05 0.19 -0.18 0.00 0.01 0.00 -0.00 0.00 0.00 0.27 -0.41 0.33 -0.01 0.01 -0.01 -0.02 -0.00 -0.00 -0.02 0.02 0.03 -0.01 0.00 -0.01 -0.02 -0.06 0.05 -0.00 0.00 -0.00 0.04 -0.02 -0.02 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.02 0.03 -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 0.02 0.01 -0.02 0.07 0.03 -0.01 -0.02 0.08 -0.05 -0.00 0.00 -0.01 -0.01 0.02 0.00 -0.08 0.09 0.06 0.07 -0.00 -0.05 0.36 -0.14 -0.04 -0.06 -0.13 -0.26 0.13 0.49 -0.47 -0.05 -0.06 -0.04 -0.00 0.00 -0.00 -0.21 0.32 -0.26 -0.03 -0.04 -0.03 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.01 0.02 0.03 0.10 -0.08 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 0.00 0.01 -0.00 -0.02 0.05 0.00 0.00 0.00 0.01 -0.02 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 -0.01 -0.01 0.01 -0.21 -0.10 0.01 0.02 -0.12 0.08 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.34 0.39 0.26 -0.03 0.00 0.02 -0.29 0.11 0.04 0.01 0.03 0.06 -0.05 -0.20 0.19 -0.09 -0.11 -0.07 -0.01 0.01 -0.00 -0.28 0.42 -0.34 0.01 -0.00 0.02 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.03 -0.02 -0.02 0.00 0.00 -0.00 0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 0.01 0.00 0.02 -0.03 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 -0.01 0.01 -0.07 -0.03 0.00 -0.05 0.29 -0.19 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.05 0.06 0.04 -0.06 0.00 0.04 0.67 -0.26 -0.08 0.07 0.14 0.29 -0.07 -0.24 0.23 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.06 0.09 -0.08 -0.04 -0.04 -0.04 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.08 -0.21 0.17 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.00 0.02 -0.00 0.01 -0.03 0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 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 -0.07 0.75 -0.52 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.01 -0.07 0.00 0.06 -0.35 0.11 0.06 -0.01 -0.03 -0.06 0.01 0.02 -0.02 0.02 0.03 0.02 -0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.06 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.05 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.66 0.35 -0.65 -0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.07 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.02 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 -0.09 0.02 -0.09 0.01 0.01 -0.00 -0.04 -0.02 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.04 0.17 0.05 -0.01 0.02 0.01 -0.03 -0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.08 0.04 0.87 -0.35 0.27 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 -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 -0.06 0.02 -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 -0.00 0.00 0.08 0.04 -0.08 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.03 -0.12 -0.03 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.00 -0.01 -0.02 -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 0.68 -0.12 0.68 -0.06 -0.11 0.07 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 0.01 -0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.06 0.03 -0.06 -0.01 -0.00 0.00 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.21 0.90 0.25 0.00 -0.00 -0.00 -0.11 -0.03 0.08 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.01 -0.16 0.07 -0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.08 -0.01 0.08 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.06 -0.02 -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 -0.01 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 298.150 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 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 11.00931 18.99840 18.99840 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 230.09960 3503.51590 3873.60555 4156.29085 0.98122 -0.18938 0.03667 0.18657 0.98001 0.06911 -0.04902 -0.06097 0.99694 asymmetric 1 0.02472 0.02236 0.02084 0.51512 0.46591 0.43422 640496.7 80.67 87.78 96.76 103.67 112.27 129.69 145.11 154.02 171.01 179.93 197.56 204.46 231.41 246.23 251.22 269.36 276.77 288.09 298.04 345.14 367.05 434.29 447.90 463.24 481.06 498.12 509.35 523.59 538.24 566.00 577.17 624.45 694.82 712.45 723.57 726.52 750.92 804.82 831.78 895.58 925.56 951.95 960.86 994.30 1020.24 1055.91 1070.03 1092.60 1136.06 1175.07 1248.26 1279.77 1366.90 1392.11 1433.73 1448.83 1539.19 1553.01 1669.54 2021.99 2340.00 2358.05 2381.76 2419.19 2432.81 2462.67 2521.82 2609.19 2686.69 3352.46 3801.10 4128.26 4805.24 4974.34 5132.08 5152.80 5188.55 5198.07 5213.11 5262.04 5264.65 5294.58 5407.44 5572.00 5573.83 5577.49 5581.85 0.243952 0.267741 0.268685 0.193285 -1012.751020 -1012.727231 -1012.726287 -1012.801688 168.010 84.296 158.694 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.400 166.232 78.335 84.091 1 0.596 1.975 4.591 2 0.597 1.973 4.424 3 0.598 1.970 4.232 4 0.598 1.967 4.096 5 0.599 1.964 3.940 6 0.602 1.956 3.657 7 0.604 1.948 3.438 8 0.606 1.944 3.322 9 0.609 1.934 3.119 10 0.610 1.928 3.021 11 0.614 1.916 2.841 12 0.616 1.911 2.775 13 0.622 1.890 2.540 14 0.626 1.878 2.423 15 0.627 1.874 2.385 16 0.632 1.857 2.255 17 0.634 1.850 2.205 18 0.638 1.840 2.131 19 0.641 1.830 2.069 20 0.657 1.779 1.804 21 0.665 1.754 1.695 22 0.694 1.670 1.407 23 0.700 1.652 1.355 24 0.707 1.631 1.300 25 0.716 1.607 1.239 26 0.724 1.583 1.183 27 0.730 1.567 1.148 28 0.737 1.547 1.105 29 0.745 1.525 1.063 30 0.761 1.484 0.987 31 0.767 1.468 0.958 32 0.795 1.396 0.846 33 0.839 1.288 0.702 34 0.851 1.261 0.670 35 0.858 1.244 0.651 36 0.860 1.239 0.646 37 0.877 1.201 0.606 38 0.915 1.119 0.525 39 0.935 1.079 0.489 0.124556e-88 -88.904634 -204.710486 0.202085e+24 23.305535 53.662976 0.547897e+09 8.738699 20.121597 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.268849e+07 6.429508 14.804490 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3161 3.4772 0.0813 3.4925 -69.2987 -81.2113 -83.9234 -13.1512 7.6034 -0.5456 8.8458 -3.0669 -5.7789 -13.1512 7.6034 -0.5456 -20.6126 72.9426 -8.7134 -26.4876 30.4527 -2.5949 55.1643 5.2445 21.4068 -8.3646 -1200.7258 -1143.4470 -1153.1746 -113.3212 117.4887 -80.8562 43.3773 41.5856 -56.1046 -451.3943 -331.9645 -379.3951 -24.4121 5.2112 -33.9676 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9949723 1.466E-9 2.099E-5 0.2439523 0.2677408 -1012.7272315 -1012.7262873 -1012.8016877 13.1979171,-5.3982343,-7.7996828,4.1308644,-2.448915,2.4567029 C01 [X(B1F3H18O9)] -0.5201207 -1.2441279 0.2639679 1.8147111 0.0712761 -0.0327201 0.0330166 1.8816257 0.1047484 -0.0268687 0.0719344 1.6954519 -0.9612089 0.1979665 0.1826098 0.2352388 -0.6105711 -0.0348024 0.2129555 -0.0237694 -0.6632468 -0.6053776 0.0494345 -0.1747283 0.0484509 -0.567847 0.1167221 -0.1841497 0.1348692 -0.8744515 -0.7661775 -0.3229511 0.0262166 -0.3300015 -0.8354007 0.0935964 -0.0043915 0.0835774 -0.6241601 0.2961591 0.0221987 -0.0194377 0.0371509 0.2553073 0.0761111 -0.0160012 0.0299155 0.2774109 0.5471276 -0.2211577 0.0658301 -0.1850482 0.3460468 -0.0312672 0.084395 -0.0542882 0.3401635 0.3433123 0.0745414 -0.1019145 0.0654998 0.3359889 0.0085433 -0.0720087 -0.0014192 0.3544059 0.501263 0.1594072 -0.4046593 0.1584914 0.448158 -0.2664234 -0.4048455 -0.2637867 0.8660041 0.3073291 0.0119069 -0.0171801 -0.0222007 0.2210705 0.025172 0.0031311 0.0684961 0.2952521 0.4570527 0.1241652 0.1119456 0.1031674 0.3297287 0.118782 0.1132952 0.1504734 0.40862 0.4704673 0.0929623 0.1671695 0.093741 0.2921371 0.0920251 0.2049862 0.1196967 0.4701299 0.5503881 0.0368194 0.075753 0.0617038 0.2730791 0.0594108 0.0588607 0.0448868 0.3266145 0.3350085 -0.0417097 -0.0739015 -0.0478707 0.4764152 0.1582486 -0.0919169 0.1966574 0.4026919 0.360051 0.1183298 -0.0677625 0.100321 0.331464 -0.0747452 -0.0776942 -0.1229563 0.4303634 0.383461 -0.2594835 -0.0098279 -0.2418651 0.6805353 0.0235043 -0.012673 0.0315589 0.2797092 0.2450742 -0.033547 0.0039449 -0.087683 0.2551562 -0.0005222 0.001962 -0.0022258 0.3142807 0.4437869 0.0779174 -0.1077937 0.0546926 0.2947345 -0.0923719 -0.1162546 -0.1204646 0.4353004 0.4403372 -0.3064106 -0.0700421 -0.2824119 0.6930194 0.0963741 -0.0559065 0.1004925 0.354094 1.1439839 -0.2616117 0.2015875 -0.2829442 0.4149801 -0.0950277 0.1997227 -0.0900032 0.2862598 0.5026069 0.2907469 0.3956939 0.3017584 0.6282928 0.4154967 0.4112937 0.4062134 0.870078 0.2463036 0.0377436 0.0137851 0.0738208 0.2724833 -0.0073475 -0.0263516 0.0188547 0.3120723 0.3355392 0.0586955 -0.132664 0.072065 0.3000081 -0.0816194 -0.1666553 -0.0644028 0.5979149 -0.7904094 -0.0294064 0.010076 -0.0389633 -0.973674 -0.2666987 0.0108441 -0.2295765 -0.8573335 -0.8609797 -0.0236394 0.0849395 -0.0578257 -0.620697 0.111917 0.0682337 0.0793068 -0.889177 -0.7447499 0.0306603 -0.0097117 0.0585949 -0.6516585 -0.0741613 -0.0436759 -0.1270604 -0.6586502 -0.7768186 0.0737434 0.0708039 0.0740583 -0.8144618 -0.1321945 0.0406145 -0.0745596 -0.5815834 -0.9747877 0.0741307 -0.0232985 0.1198359 -0.6495334 -0.0058728 -0.0281253 -0.0064503 -0.6933865 -0.6440912 0.0839517 0.0004939 0.1132937 -0.7821755 -0.0098636 0.0171695 -0.0288583 -0.7291997 -0.8348226 0.0030957 -0.0977277 -0.0021718 -0.8704033 -0.2175884 -0.0794199 -0.1880678 -0.8810695 -1.1327852 -0.0922875 -0.0809918 -0.0971362 -0.7074661 -0.0549145 -0.092703 -0.0496781 -1.0785231 -0.6317544 -0.0974884 0.0135124 -0.1287795 -0.6463426 -0.0552311 0.0721778 -0.0893658 -0.7860361 96.2497081|0.5550722|90.5757839|0.0861144|1.0042108|91.1934753 0.000063099 0.000042069 0.000014636 -0.000020746 -0.000000899 0.000005395 -0.000017827 -0.000003461 -0.000023100 -0.000020909 -0.000031132 0.000023916 0.000006317 -0.000003597 -0.000004014 0.000019880 -0.000003851 -0.000004128 0.000002239 -0.000010170 -0.000006348 0.000015568 0.000011839 -0.000037097 0.000012657 -0.000017140 0.000004060 0.000045376 -0.000062625 -0.000009554 -0.000031943 0.000011301 -0.000011978 -0.000005149 0.000004961 0.000001013 0.000000651 -0.000013668 -0.000015849 -0.000002652 0.000012673 -0.000002182 0.000037023 0.000005831 0.000033476 -0.000001998 0.000002546 0.000023400 0.000019088 -0.000050906 -0.000019706 0.000005832 -0.000008364 -0.000013160 -0.000000336 -0.000002600 -0.000001512 0.000014537 0.000022774 0.000016734 0.000009094 -0.000003459 0.000003442 0.000017758 0.000015609 0.000006027 -0.000021443 0.000005868 0.000004357 -0.000040113 0.000022427 0.000018740 -0.000015739 -0.000005239 -0.000011416 -0.000011862 0.000002561 0.000018482 0.000013312 -0.000003626 0.000014091 -0.000042140 0.000055349 -0.000036604 -0.000015067 0.000023943 0.000006345 -0.000016077 -0.000015828 0.000011744 -0.000018430 -0.000003184 -0.000009210 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6959,-.8652,1.2668;1.9551,-1.4729,.9691;.1506,-.3613,.0699;-.1751,-1.8774,1.7582;1.1641,-.0032,3.0345;-.748,1.2456,1.9319;-.4626,-1.4767,-2.0167;-.716,2.4772,.3388;-2.1425,-3.1884,-.5418;-2.0416,1.1528,1.0708;-1.1839,-2.3087,.3106;.8701,-.7966,-2.3565;2.4121,1.1979,-.5135;1.9285,1.4193,.9373;-2.6378,-.7736,-.3341;-3.9437,.0721,-.217;-2.088,1.0176,-1.7106;-.8402,.5903,-2.5224;.7661,2.4731,-.3329;-.6113,2.2224,-1.2811;3.4321,-.7155,-1.8693;2.4923,-.9909,-.66;.8387,.2589,2.1683;-1.4441,1.787,1.5092;-1.748,-2.3124,-.4869;-.0271,-.9457,-2.7011;2.1396,1.8949,.1131;-2.9849,.1435,-.2605;-1.3553,1.3865,-2.2367;-.1962,2.7778,-.4954;2.6009,-.4477,-1.4645; Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6959,-.8652,1.2668;1.9551,-1.4729,.9691;.1506,-.3613,.0699;-.1751,-1.8774,1.7582;1.1641,-.0032,3.0345;-.748,1.2456,1.9319;-.4626,-1.4767,-2.0167;-.716,2.4772,.3388;-2.1425,-3.1884,-.5418;-2.0416,1.1528,1.0708;-1.1839,-2.3087,.3106;.8701,-.7966,-2.3565;2.4121,1.1979,-.5135;1.9285,1.4193,.9373;-2.6378,-.7736,-.3341;-3.9437,.0721,-.217;-2.088,1.0176,-1.7106;-.8402,.5903,-2.5224;.7661,2.4731,-.3329;-.6113,2.2224,-1.2811;3.4321,-.7155,-1.8693;2.4923,-.9909,-.66;.8387,.2589,2.1683;-1.4441,1.787,1.5092;-1.748,-2.3124,-.4869;-.0271,-.9457,-2.7011;2.1396,1.8949,.1131;-2.9849,.1435,-.2605;-1.3553,1.3865,-2.2367;-.1962,2.7778,-.4954;2.6009,-.4477,-1.4645; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF32 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1142.1055476817 31 31 31 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) -0.0370319468 0.000000 1.429443 0.000000 1.408513 2.302231 0.000000 1.422937 2.307404 2.292412 0.000000 2.021662 2.655507 3.153473 2.633451 0.000000 2.642441 3.952616 2.618444 3.179797 2.535966 0.000000 3.535140 3.841835 2.444145 3.806989 5.507430 4.804467 0.000000 3.745152 4.809840 2.979940 4.611878 4.117483 2.013872 4.609256 0.000000 4.089581 4.692060 3.691190 3.298375 5.819702 5.265329 2.815558 5.908379 0.000000 3.406526 4.783012 2.845986 3.624622 3.932994 1.556726 4.351967 2.011707 4.632109 0.000000 2.555725 3.314406 2.373015 1.816405 4.271796 3.930812 2.574635 4.808752 1.555405 3.646250 0.000000 3.628185 3.562894 2.568053 4.380892 5.457063 5.017874 1.534333 4.527486 4.253234 4.901499 3.690425 0.000000 3.220373 3.088621 2.808115 4.616429 3.948214 3.995987 4.204292 3.485390 6.323266 4.727248 5.089783 3.122823 0.000000 2.616640 2.892475 2.661529 3.995919 2.646927 2.860552 4.778035 2.910413 6.323863 3.981215 4.896697 4.108463 1.545206 0.000000 3.699307 4.825088 2.847492 3.414808 5.137631 3.575313 2.838477 3.835791 2.473852 2.457640 2.210424 4.049249 5.423990 5.222630 0.000000 4.960488 6.212014 4.127147 4.680200 6.055392 4.025864 4.213729 4.063425 3.739084 2.538621 3.682790 5.339022 6.461506 6.134329 1.560207 0.000000 4.490034 5.452502 3.175369 4.906440 5.842474 3.887845 2.992856 2.865801 4.365757 2.785097 3.995878 3.529767 4.660081 4.827518 2.324958 2.562883 0.000000 4.340093 4.925529 2.933820 4.985562 5.937078 4.503143 2.161211 3.429588 4.460661 3.830235 4.067955 2.208251 3.870682 4.508026 3.143267 3.900617 1.548727 0.000000 3.702449 4.321941 2.928246 4.917858 4.198799 2.988061 4.465974 1.627247 6.368330 3.405396 5.204018 3.846594 2.089965 2.018644 4.703947 5.287769 3.487457 3.304351 0.000000 4.211153 5.030347 3.013465 5.122092 5.170064 3.360928 3.774411 1.643136 5.671654 2.953147 4.836518 3.530646 3.283250 3.466494 3.738865 4.106189 1.953615 2.063223 1.690892 0.000000 4.164639 3.288101 3.828100 5.246049 5.449677 5.980622 3.971079 5.681195 6.241229 6.488128 5.347661 2.609131 2.557295 3.833463 6.261286 7.599524 5.787985 4.514933 4.431159 5.032566 0.000000 2.637283 1.781769 2.532361 3.707936 4.048350 4.713693 3.287548 4.828924 5.130691 5.305374 4.024060 2.355334 2.195129 2.945902 5.145032 6.538232 5.110537 4.132175 3.884059 4.510398 1.556126 0.000000 1.447980 2.383972 2.293776 2.399909 0.961694 1.883344 4.713755 3.268799 5.302416 3.209270 3.759569 4.646430 3.247973 2.012394 4.406116 5.347535 4.918076 4.993141 3.341288 4.225668 4.896697 3.506510 0.000000 3.416479 4.740491 3.037983 3.885834 3.511945 0.977931 4.903680 1.541486 5.426646 0.975373 4.275350 5.193643 4.394090 3.440393 3.373257 3.488375 3.372463 4.248532 2.957865 2.944230 6.438451 5.283645 2.824994 0.000000 3.338017 4.066566 2.778737 2.775537 5.119849 4.416958 2.165851 4.968571 0.962302 3.810518 0.976800 3.556377 5.443192 5.428640 1.784146 3.252680 3.564023 3.659667 5.407859 4.742051 5.594097 4.444787 4.511351 4.569619 0.000000 4.034095 4.204463 2.837587 4.558066 5.933411 5.175542 0.969526 4.629491 3.763899 4.763331 3.502325 0.972683 3.915416 4.759837 3.528185 4.748290 3.013839 1.747172 4.233898 3.520646 3.565280 3.242851 5.090424 5.215564 3.119601 0.000000 3.321618 3.479697 3.008027 4.721676 3.617833 3.473823 4.761783 2.923100 6.678669 4.353159 5.362325 3.867124 0.976085 0.974645 5.490354 6.359102 4.687047 4.186554 1.555563 3.101398 3.523476 3.008297 2.931320 3.847501 5.759709 4.547966 0.000000 4.110804 5.341148 3.193026 4.006747 5.300265 3.320387 3.474386 3.309581 3.448233 1.918581 3.095623 4.487633 5.504852 5.215747 0.983305 0.962401 1.916125 3.148935 4.416178 3.316267 6.671176 5.607737 4.531275 2.864776 2.759115 3.986462 5.428434 0.000000 4.642382 5.423176 3.262279 5.291951 6.005297 4.214885 3.007134 2.869019 4.941852 3.386004 4.491340 3.119695 4.147001 4.567043 3.151264 3.536462 0.974537 0.990332 3.050414 1.471506 5.241399 4.789765 5.048640 3.768216 4.110682 2.723775 4.241940 2.847152 0.000000 4.144011 4.984052 3.208372 5.172063 4.695182 2.923013 4.526094 1.027896 6.275809 2.915360 5.243818 4.168556 3.049513 2.900399 4.312736 4.630590 2.855509 3.050963 1.022386 1.047877 5.220670 4.632314 3.809407 2.560744 5.321492 4.331109 2.570178 3.843448 2.512186 0.000000 3.356082 2.718513 2.892408 4.487364 4.743757 5.061376 3.278533 4.775864 5.555409 5.526483 4.575930 1.978166 1.909944 3.115513 5.369189 6.682711 4.918754 3.746781 3.630137 4.181110 0.962521 0.976791 4.099020 5.495310 4.831731 2.946890 2.861704 5.744662 4.428548 4.377993 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2716,.9228,-.7347;2.4599,1.0288,.0527;.266,.331,.0543;.8506,2.2389,-1.0742;2.1033,.4189,-2.5071;-.2862,-.4224,-2.3918;-.7505,1.0342,2.1629;-1.0483,-1.956,-1.3321;-1.4391,3.4799,.9498;-1.7405,-.1559,-1.9044;-.464,2.5877,.1299;.2161,-.0786,2.589;1.8173,-1.9322,.6518;1.8064,-1.6353,-.8646;-2.342,1.4559,-.1493;-3.6841,1.1005,-.8612;-2.6761,-.697,.6624;-1.7072,-.8793,1.8567;.0919,-2.5648,-.3435;-1.4345,-2.1488,.2533;2.7144,-.8094,2.7671;2.3106,.0242,1.5166;1.4612,.0643,-1.8852;-1.1818,-.8138,-2.3587;-1.2458,2.5669,.715;-.6907,.2461,2.7244;1.6255,-2.3387,-.2146;-2.8327,.7341,-.6021;-2.2561,-1.3871,1.2074;-.9114,-2.5941,-.538;2.0276,-.7057,2.1008; 0.5151229 0.4659073 0.4342192 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= 394 RedAO= T EigKep= 1.11D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99497226502 -1012.99497227 1 1.009876750863e+03 -4.686420306391e+03 1.521480067528e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT93.600S Wed Mar 13 09:03:52 2024 -24.64811 -24.64729 -24.64238 -19.17624 -19.16367 -19.16054 -19.15801 -19.14008 -19.13657 -19.13319 -19.13126 -19.12078 -6.85816 -1.20373 -1.15876 -1.15789 -1.08421 -1.05612 -1.04748 -1.04415 -1.03038 -1.02814 -1.02196 -1.01392 -1.00581 -0.58767 -0.58329 -0.57889 -0.57178 -0.57091 -0.56739 -0.55308 -0.54770 -0.53885 -0.53231 -0.53054 -0.50774 -0.50137 -0.45667 -0.44256 -0.44028 -0.43293 -0.42656 -0.41976 -0.41880 -0.41582 -0.41331 -0.40629 -0.39043 -0.38663 -0.38325 -0.37431 -0.36834 -0.35935 -0.35375 -0.35086 -0.33700 -0.33401 -0.33266 -0.33132 -0.31451 -0.02285 -0.00337 0.00581 0.01793 0.04564 0.05870 0.06237 0.07350 0.08225 0.09011 0.10248 0.10962 0.11950 0.12622 0.13069 0.13274 0.13875 0.14472 0.14651 0.15502 0.16148 0.16405 0.17221 0.17442 0.18579 0.18927 0.19580 0.20065 0.20225 0.20601 0.21076 0.21645 0.21937 0.22669 0.22946 0.23121 0.23666 0.24277 0.24548 0.25234 0.25448 0.26215 0.26294 0.27185 0.27562 0.28103 0.28523 0.29268 0.29340 0.30080 0.30693 0.30814 0.32200 0.33209 0.33444 0.33977 0.35234 0.37076 0.37850 0.38496 0.40021 0.41251 0.41709 0.43323 0.43406 0.44853 0.46140 0.46332 0.47180 0.48363 0.49390 0.50362 0.51129 0.51750 0.52689 0.53290 0.53810 0.54118 0.54904 0.55638 0.56922 0.57916 0.58312 0.59608 0.60489 0.61073 0.62381 0.63296 0.64066 0.64481 0.65011 0.65736 0.67045 0.68510 0.69414 0.77100 0.93363 0.94311 0.94680 0.96480 0.96856 0.98291 0.98639 0.99469 0.99924 1.00570 1.00943 1.01943 1.02256 1.03145 1.03862 1.04725 1.05770 1.06195 1.06525 1.07198 1.08077 1.08877 1.09607 1.10804 1.11746 1.12546 1.13723 1.14669 1.20336 1.21446 1.23835 1.25861 1.26639 1.27199 1.27960 1.28582 1.29479 1.31259 1.31850 1.33932 1.34767 1.35272 1.35958 1.36087 1.37259 1.37940 1.39525 1.40002 1.41360 1.41714 1.43039 1.44190 1.44394 1.46445 1.48748 1.49811 1.51059 1.52772 1.53792 1.53938 1.55830 1.56620 1.56744 1.57793 1.59963 1.62458 1.63039 1.64121 1.65565 1.66516 1.67365 1.69244 1.70033 1.70687 1.72302 1.74466 1.75669 1.77759 1.79037 1.79446 1.81542 1.81611 1.84237 1.87396 1.90066 1.97204 1.98449 2.01398 2.02422 2.03757 2.05584 2.11679 2.13921 2.15607 2.16370 2.19608 2.21173 2.24144 2.24503 2.27993 2.30025 2.30633 2.34011 2.35057 2.37098 2.38854 2.40352 2.44425 2.45540 2.46634 2.49202 2.51222 2.52605 2.61454 2.64930 2.66057 2.66752 2.67319 2.68524 2.71280 2.72150 2.76440 2.78223 2.80448 2.81984 2.84036 2.86275 2.95782 3.04950 3.05320 3.06451 3.07878 3.10158 3.11261 3.11532 3.12152 3.12876 3.12993 3.13406 3.14005 3.14730 3.15530 3.17206 3.20006 3.23473 3.27980 3.29851 3.30430 3.30917 3.32519 3.33428 3.34099 3.35861 3.36270 3.49681 3.52570 3.65889 3.67333 3.68683 3.69508 3.71203 3.73988 3.74686 3.78112 3.81141 3.81600 3.83863 3.85324 3.85724 3.87217 3.87535 3.87976 3.89073 3.89741 3.90045 3.91736 3.92515 3.92944 3.93387 3.94385 3.96233 3.97652 4.10300 4.22246 4.24476 4.36534 4.65003 4.70642 4.97800 4.98067 4.99531 5.01107 5.01373 5.03373 5.06160 5.08703 5.22653 5.30914 5.36785 5.37621 5.40442 5.40783 5.44060 5.48452 5.52182 5.57169 5.62751 5.63464 5.65096 5.66961 5.67843 5.70751 5.73279 5.74619 5.77256 6.33666 6.38508 6.42536 6.43558 6.52654 6.57447 6.61124 6.65963 6.69110 14.57021 49.88176 49.88679 49.89574 49.89870 49.92066 49.93615 49.94084 49.95467 49.98002 66.84471 66.84887 66.88246 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.707613 -0.369765 -0.345623 -0.337514 0.286649 0.328870 0.324042 0.438882 0.316215 0.343708 0.275122 0.358320 0.362448 0.322055 0.391598 0.304804 0.330585 0.417708 0.494953 0.516778 0.298886 0.290386 -0.719033 -0.597749 -0.637097 -0.646455 -0.651710 -0.737385 -0.693854 -0.722617 -0.650817 -0.00000 -0.3161 3.4772 0.0813 3.4925 -69.2987 -81.2113 -83.9234 -13.1512 7.6034 -0.5456 8.8458 -3.0669 -5.7789 -13.1512 7.6034 -0.5456 -20.6126 72.9426 -8.7134 -26.4876 30.4527 -2.5949 55.1642 5.2445 21.4068 -8.3646 -1200.7256 -1143.4471 -1153.1746 -113.3212 117.4887 -80.8562 43.3773 41.5856 -56.1046 -451.3943 -331.9645 -379.3951 -24.4121 5.2112 -33.9676 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-122 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9949723 RMSD=1.683e-09 Dipole=-0.5201206,-1.2441287,0.2639682 Quadrupole=13.1979193,-5.398235,-7.7996843,4.1308642,-2.4489151,2.456703 PG=C01 [X(B1F3H18O9)] 0 0.6959186733 -0.8651979459 1.2668104832 0 1.9550543998 -1.4728536304 0.9690894841 0 0.1505810414 -0.361270569 0.0699094175 0 -0.175134438 -1.8773778943 1.7582458303 0 1.1640685993 -0.0031602578 3.0345332822 0 -0.7479794829 1.2455714174 1.9318696047 0 -0.462577548 -1.4766543801 -2.0166663533 0 -0.716018751 2.4771689708 0.3388137338 0 -2.1424530774 -3.1884088561 -0.5417825846 0 -2.0415686805 1.1527631495 1.0708188518 0 -1.1839044245 -2.3086838615 0.3105979061 0 0.8701407647 -0.7965606267 -2.3565386129 0 2.4120590249 1.1978546053 -0.5134916232 0 1.9284669106 1.4193247887 0.9372843579 0 -2.6377890675 -0.773569582 -0.3340860296 0 -3.9437094987 0.0720768945 -0.2170371636 0 -2.0880277594 1.0176240511 -1.7106091501 0 -0.8402344921 0.5903355033 -2.5223926307 0 0.7660996915 2.4730689596 -0.3329314977 0 -0.6113289226 2.2223927583 -1.2810703313 0 3.4320925536 -0.715539844 -1.8692981045 0 2.4923107127 -0.990912298 -0.6599564587 0 0.8386844684 0.2588734794 2.1683237282 0 -1.4440832251 1.7869679383 1.5091658475 0 -1.7479523324 -2.3124065552 -0.4868822761 0 -0.0271372463 -0.9457413934 -2.7011390669 0 2.1395933642 1.8948741999 0.1131411343 0 -2.9849432204 0.1434646345 -0.2604638685 0 -1.3552667162 1.3864845128 -2.2366554155 0 -0.1961905902 2.7778038357 -0.4954334681 0 2.6009352688 -0.4477010047 -1.4644700264 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6959,-.8652,1.2668;1.9551,-1.4729,.9691;.1506,-.3613,.0699;-.1751,-1.8774,1.7582;1.1641,-.0032,3.0345;-.748,1.2456,1.9319;-.4626,-1.4767,-2.0167;-.716,2.4772,.3388;-2.1425,-3.1884,-.5418;-2.0416,1.1528,1.0708;-1.1839,-2.3087,.3106;.8701,-.7966,-2.3565;2.4121,1.1979,-.5135;1.9285,1.4193,.9373;-2.6378,-.7736,-.3341;-3.9437,.0721,-.217;-2.088,1.0176,-1.7106;-.8402,.5903,-2.5224;.7661,2.4731,-.3329;-.6113,2.2224,-1.2811;3.4321,-.7155,-1.8693;2.4923,-.9909,-.66;.8387,.2589,2.1683;-1.4441,1.787,1.5092;-1.748,-2.3124,-.4869;-.0271,-.9457,-2.7011;2.1396,1.8949,.1131;-2.9849,.1435,-.2605;-1.3553,1.3865,-2.2367;-.1962,2.7778,-.4954;2.6009,-.4477,-1.4645; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF32 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1142.1055476817 31 31 31 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) -0.0370319468 0.000000 1.429443 0.000000 1.408513 2.302231 0.000000 1.422937 2.307404 2.292412 0.000000 2.021662 2.655507 3.153473 2.633451 0.000000 2.642441 3.952616 2.618444 3.179797 2.535966 0.000000 3.535140 3.841835 2.444145 3.806989 5.507430 4.804467 0.000000 3.745152 4.809840 2.979940 4.611878 4.117483 2.013872 4.609256 0.000000 4.089581 4.692060 3.691190 3.298375 5.819702 5.265329 2.815558 5.908379 0.000000 3.406526 4.783012 2.845986 3.624622 3.932994 1.556726 4.351967 2.011707 4.632109 0.000000 2.555725 3.314406 2.373015 1.816405 4.271796 3.930812 2.574635 4.808752 1.555405 3.646250 0.000000 3.628185 3.562894 2.568053 4.380892 5.457063 5.017874 1.534333 4.527486 4.253234 4.901499 3.690425 0.000000 3.220373 3.088621 2.808115 4.616429 3.948214 3.995987 4.204292 3.485390 6.323266 4.727248 5.089783 3.122823 0.000000 2.616640 2.892475 2.661529 3.995919 2.646927 2.860552 4.778035 2.910413 6.323863 3.981215 4.896697 4.108463 1.545206 0.000000 3.699307 4.825088 2.847492 3.414808 5.137631 3.575313 2.838477 3.835791 2.473852 2.457640 2.210424 4.049249 5.423990 5.222630 0.000000 4.960488 6.212014 4.127147 4.680200 6.055392 4.025864 4.213729 4.063425 3.739084 2.538621 3.682790 5.339022 6.461506 6.134329 1.560207 0.000000 4.490034 5.452502 3.175369 4.906440 5.842474 3.887845 2.992856 2.865801 4.365757 2.785097 3.995878 3.529767 4.660081 4.827518 2.324958 2.562883 0.000000 4.340093 4.925529 2.933820 4.985562 5.937078 4.503143 2.161211 3.429588 4.460661 3.830235 4.067955 2.208251 3.870682 4.508026 3.143267 3.900617 1.548727 0.000000 3.702449 4.321941 2.928246 4.917858 4.198799 2.988061 4.465974 1.627247 6.368330 3.405396 5.204018 3.846594 2.089965 2.018644 4.703947 5.287769 3.487457 3.304351 0.000000 4.211153 5.030347 3.013465 5.122092 5.170064 3.360928 3.774411 1.643136 5.671654 2.953147 4.836518 3.530646 3.283250 3.466494 3.738865 4.106189 1.953615 2.063223 1.690892 0.000000 4.164639 3.288101 3.828100 5.246049 5.449677 5.980622 3.971079 5.681195 6.241229 6.488128 5.347661 2.609131 2.557295 3.833463 6.261286 7.599524 5.787985 4.514933 4.431159 5.032566 0.000000 2.637283 1.781769 2.532361 3.707936 4.048350 4.713693 3.287548 4.828924 5.130691 5.305374 4.024060 2.355334 2.195129 2.945902 5.145032 6.538232 5.110537 4.132175 3.884059 4.510398 1.556126 0.000000 1.447980 2.383972 2.293776 2.399909 0.961694 1.883344 4.713755 3.268799 5.302416 3.209270 3.759569 4.646430 3.247973 2.012394 4.406116 5.347535 4.918076 4.993141 3.341288 4.225668 4.896697 3.506510 0.000000 3.416479 4.740491 3.037983 3.885834 3.511945 0.977931 4.903680 1.541486 5.426646 0.975373 4.275350 5.193643 4.394090 3.440393 3.373257 3.488375 3.372463 4.248532 2.957865 2.944230 6.438451 5.283645 2.824994 0.000000 3.338017 4.066566 2.778737 2.775537 5.119849 4.416958 2.165851 4.968571 0.962302 3.810518 0.976800 3.556377 5.443192 5.428640 1.784146 3.252680 3.564023 3.659667 5.407859 4.742051 5.594097 4.444787 4.511351 4.569619 0.000000 4.034095 4.204463 2.837587 4.558066 5.933411 5.175542 0.969526 4.629491 3.763899 4.763331 3.502325 0.972683 3.915416 4.759837 3.528185 4.748290 3.013839 1.747172 4.233898 3.520646 3.565280 3.242851 5.090424 5.215564 3.119601 0.000000 3.321618 3.479697 3.008027 4.721676 3.617833 3.473823 4.761783 2.923100 6.678669 4.353159 5.362325 3.867124 0.976085 0.974645 5.490354 6.359102 4.687047 4.186554 1.555563 3.101398 3.523476 3.008297 2.931320 3.847501 5.759709 4.547966 0.000000 4.110804 5.341148 3.193026 4.006747 5.300265 3.320387 3.474386 3.309581 3.448233 1.918581 3.095623 4.487633 5.504852 5.215747 0.983305 0.962401 1.916125 3.148935 4.416178 3.316267 6.671176 5.607737 4.531275 2.864776 2.759115 3.986462 5.428434 0.000000 4.642382 5.423176 3.262279 5.291951 6.005297 4.214885 3.007134 2.869019 4.941852 3.386004 4.491340 3.119695 4.147001 4.567043 3.151264 3.536462 0.974537 0.990332 3.050414 1.471506 5.241399 4.789765 5.048640 3.768216 4.110682 2.723775 4.241940 2.847152 0.000000 4.144011 4.984052 3.208372 5.172063 4.695182 2.923013 4.526094 1.027896 6.275809 2.915360 5.243818 4.168556 3.049513 2.900399 4.312736 4.630590 2.855509 3.050963 1.022386 1.047877 5.220670 4.632314 3.809407 2.560744 5.321492 4.331109 2.570178 3.843448 2.512186 0.000000 3.356082 2.718513 2.892408 4.487364 4.743757 5.061376 3.278533 4.775864 5.555409 5.526483 4.575930 1.978166 1.909944 3.115513 5.369189 6.682711 4.918754 3.746781 3.630137 4.181110 0.962521 0.976791 4.099020 5.495310 4.831731 2.946890 2.861704 5.744662 4.428548 4.377993 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2716,.9228,-.7347;2.4599,1.0288,.0527;.266,.331,.0543;.8506,2.2389,-1.0742;2.1033,.4189,-2.5071;-.2862,-.4224,-2.3918;-.7505,1.0342,2.1629;-1.0483,-1.956,-1.3321;-1.4391,3.4799,.9498;-1.7405,-.1559,-1.9044;-.464,2.5877,.1299;.2161,-.0786,2.589;1.8173,-1.9322,.6518;1.8064,-1.6353,-.8646;-2.342,1.4559,-.1493;-3.6841,1.1005,-.8612;-2.6761,-.697,.6624;-1.7072,-.8793,1.8567;.0919,-2.5648,-.3435;-1.4345,-2.1488,.2533;2.7144,-.8094,2.7671;2.3106,.0242,1.5166;1.4612,.0643,-1.8852;-1.1818,-.8138,-2.3587;-1.2458,2.5669,.715;-.6907,.2461,2.7244;1.6255,-2.3387,-.2146;-2.8327,.7341,-.6021;-2.2561,-1.3871,1.2074;-.9114,-2.5941,-.538;2.0276,-.7057,2.1008; 0.5151229 0.4659073 0.4342192 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= 394 RedAO= T EigKep= 1.11D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99497226502 -1012.99497227 1 1.009876750863e+03 -4.686420306391e+03 1.521480067528e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT6273.300S Wed Mar 13 09:18:48 2024 -24.64811 -24.64729 -24.64238 -19.17624 -19.16367 -19.16054 -19.15801 -19.14008 -19.13657 -19.13319 -19.13126 -19.12078 -6.85816 -1.20373 -1.15876 -1.15789 -1.08421 -1.05612 -1.04748 -1.04415 -1.03038 -1.02814 -1.02196 -1.01392 -1.00581 -0.58767 -0.58329 -0.57889 -0.57178 -0.57091 -0.56739 -0.55308 -0.54770 -0.53885 -0.53231 -0.53054 -0.50774 -0.50137 -0.45667 -0.44256 -0.44028 -0.43293 -0.42656 -0.41976 -0.41880 -0.41582 -0.41331 -0.40629 -0.39043 -0.38663 -0.38325 -0.37431 -0.36834 -0.35935 -0.35375 -0.35086 -0.33700 -0.33401 -0.33266 -0.33132 -0.31451 -0.02285 -0.00337 0.00581 0.01793 0.04564 0.05870 0.06237 0.07350 0.08225 0.09011 0.10248 0.10962 0.11950 0.12622 0.13069 0.13274 0.13875 0.14472 0.14651 0.15502 0.16148 0.16405 0.17221 0.17442 0.18579 0.18927 0.19580 0.20065 0.20225 0.20601 0.21076 0.21645 0.21937 0.22669 0.22946 0.23121 0.23666 0.24277 0.24548 0.25234 0.25448 0.26215 0.26294 0.27185 0.27562 0.28103 0.28523 0.29268 0.29340 0.30080 0.30693 0.30814 0.32200 0.33209 0.33444 0.33977 0.35234 0.37076 0.37850 0.38496 0.40021 0.41251 0.41709 0.43323 0.43406 0.44853 0.46140 0.46332 0.47180 0.48363 0.49390 0.50362 0.51129 0.51750 0.52689 0.53290 0.53810 0.54118 0.54904 0.55638 0.56922 0.57916 0.58312 0.59608 0.60489 0.61073 0.62381 0.63296 0.64066 0.64481 0.65011 0.65736 0.67045 0.68510 0.69414 0.77100 0.93363 0.94311 0.94680 0.96480 0.96856 0.98291 0.98639 0.99469 0.99924 1.00570 1.00943 1.01943 1.02256 1.03145 1.03862 1.04725 1.05770 1.06195 1.06525 1.07198 1.08077 1.08877 1.09607 1.10804 1.11746 1.12546 1.13723 1.14669 1.20336 1.21446 1.23835 1.25861 1.26639 1.27199 1.27960 1.28582 1.29479 1.31259 1.31850 1.33932 1.34767 1.35272 1.35958 1.36087 1.37259 1.37940 1.39525 1.40002 1.41360 1.41714 1.43039 1.44190 1.44394 1.46445 1.48748 1.49811 1.51059 1.52772 1.53792 1.53938 1.55830 1.56620 1.56744 1.57793 1.59963 1.62458 1.63039 1.64121 1.65565 1.66516 1.67365 1.69244 1.70033 1.70687 1.72302 1.74466 1.75669 1.77759 1.79037 1.79446 1.81542 1.81611 1.84237 1.87396 1.90066 1.97204 1.98449 2.01398 2.02422 2.03757 2.05584 2.11679 2.13921 2.15607 2.16370 2.19608 2.21173 2.24144 2.24503 2.27993 2.30025 2.30633 2.34011 2.35057 2.37098 2.38854 2.40352 2.44425 2.45540 2.46634 2.49202 2.51222 2.52605 2.61454 2.64930 2.66057 2.66752 2.67319 2.68524 2.71280 2.72150 2.76440 2.78223 2.80448 2.81984 2.84036 2.86275 2.95782 3.04950 3.05320 3.06451 3.07878 3.10158 3.11261 3.11532 3.12152 3.12876 3.12993 3.13406 3.14005 3.14730 3.15530 3.17206 3.20006 3.23473 3.27980 3.29851 3.30430 3.30917 3.32519 3.33428 3.34099 3.35861 3.36270 3.49681 3.52570 3.65889 3.67333 3.68683 3.69508 3.71203 3.73988 3.74686 3.78112 3.81141 3.81600 3.83863 3.85324 3.85724 3.87217 3.87535 3.87976 3.89073 3.89741 3.90045 3.91736 3.92515 3.92944 3.93387 3.94385 3.96233 3.97652 4.10300 4.22246 4.24476 4.36534 4.65003 4.70642 4.97800 4.98067 4.99531 5.01107 5.01373 5.03373 5.06160 5.08703 5.22653 5.30914 5.36785 5.37621 5.40442 5.40783 5.44060 5.48452 5.52182 5.57169 5.62751 5.63464 5.65096 5.66961 5.67843 5.70751 5.73279 5.74619 5.77256 6.33666 6.38508 6.42536 6.43558 6.52654 6.57447 6.61124 6.65963 6.69110 14.57021 49.88176 49.88679 49.89574 49.89870 49.92066 49.93615 49.94084 49.95467 49.98002 66.84471 66.84887 66.88246 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.707613 -0.369765 -0.345623 -0.337514 0.286649 0.328870 0.324042 0.438882 0.316215 0.343708 0.275122 0.358320 0.362448 0.322055 0.391598 0.304804 0.330585 0.417708 0.494953 0.516778 0.298886 0.290386 -0.719033 -0.597749 -0.637097 -0.646455 -0.651710 -0.737385 -0.693854 -0.722617 -0.650817 -0.00000 -0.3161 3.4772 0.0813 3.4925 -69.2987 -81.2113 -83.9234 -13.1512 7.6034 -0.5456 8.8458 -3.0669 -5.7789 -13.1512 7.6034 -0.5456 -20.6126 72.9426 -8.7134 -26.4876 30.4527 -2.5949 55.1642 5.2445 21.4068 -8.3646 -1200.7256 -1143.4471 -1153.1746 -113.3212 117.4887 -80.8562 43.3773 41.5856 -56.1046 -451.3943 -331.9645 -379.3951 -24.4121 5.2112 -33.9676 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-122 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9949723 RMSD=1.683e-09 Dipole=-0.5201206,-1.2441287,0.2639682 Quadrupole=13.1979193,-5.398235,-7.7996843,4.1308642,-2.4489151,2.456703 PG=C01 [X(B1F3H18O9)] 0 0.6959186733 -0.8651979459 1.2668104832 0 1.9550543998 -1.4728536304 0.9690894841 0 0.1505810414 -0.361270569 0.0699094175 0 -0.175134438 -1.8773778943 1.7582458303 0 1.1640685993 -0.0031602578 3.0345332822 0 -0.7479794829 1.2455714174 1.9318696047 0 -0.462577548 -1.4766543801 -2.0166663533 0 -0.716018751 2.4771689708 0.3388137338 0 -2.1424530774 -3.1884088561 -0.5417825846 0 -2.0415686805 1.1527631495 1.0708188518 0 -1.1839044245 -2.3086838615 0.3105979061 0 0.8701407647 -0.7965606267 -2.3565386129 0 2.4120590249 1.1978546053 -0.5134916232 0 1.9284669106 1.4193247887 0.9372843579 0 -2.6377890675 -0.773569582 -0.3340860296 0 -3.9437094987 0.0720768945 -0.2170371636 0 -2.0880277594 1.0176240511 -1.7106091501 0 -0.8402344921 0.5903355033 -2.5223926307 0 0.7660996915 2.4730689596 -0.3329314977 0 -0.6113289226 2.2223927583 -1.2810703313 0 3.4320925536 -0.715539844 -1.8692981045 0 2.4923107127 -0.990912298 -0.6599564587 0 0.8386844684 0.2588734794 2.1683237282 0 -1.4440832251 1.7869679383 1.5091658475 0 -1.7479523324 -2.3124065552 -0.4868822761 0 -0.0271372463 -0.9457413934 -2.7011390669 0 2.1395933642 1.8948741999 0.1131411343 0 -2.9849432204 0.1434646345 -0.2604638685 0 -1.3552667162 1.3864845128 -2.2366554155 0 -0.1961905902 2.7778038357 -0.4954334681 0 2.6009352688 -0.4477010047 -1.4644700264 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6959,-.8652,1.2668;1.9551,-1.4729,.9691;.1506,-.3613,.0699;-.1751,-1.8774,1.7582;1.1641,-.0032,3.0345;-.748,1.2456,1.9319;-.4626,-1.4767,-2.0167;-.716,2.4772,.3388;-2.1425,-3.1884,-.5418;-2.0416,1.1528,1.0708;-1.1839,-2.3087,.3106;.8701,-.7966,-2.3565;2.4121,1.1979,-.5135;1.9285,1.4193,.9373;-2.6378,-.7736,-.3341;-3.9437,.0721,-.217;-2.088,1.0176,-1.7106;-.8402,.5903,-2.5224;.7661,2.4731,-.3329;-.6113,2.2224,-1.2811;3.4321,-.7155,-1.8693;2.4923,-.9909,-.66;.8387,.2589,2.1683;-1.4441,1.787,1.5092;-1.748,-2.3124,-.4869;-.0271,-.9457,-2.7011;2.1396,1.8949,.1131;-2.9849,.1435,-.2605;-1.3553,1.3865,-2.2367;-.1962,2.7778,-.4954;2.6009,-.4477,-1.4645; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF32 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1142.1055476817 31 31 31 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) -0.0370319468 0.000000 1.429443 0.000000 1.408513 2.302231 0.000000 1.422937 2.307404 2.292412 0.000000 2.021662 2.655507 3.153473 2.633451 0.000000 2.642441 3.952616 2.618444 3.179797 2.535966 0.000000 3.535140 3.841835 2.444145 3.806989 5.507430 4.804467 0.000000 3.745152 4.809840 2.979940 4.611878 4.117483 2.013872 4.609256 0.000000 4.089581 4.692060 3.691190 3.298375 5.819702 5.265329 2.815558 5.908379 0.000000 3.406526 4.783012 2.845986 3.624622 3.932994 1.556726 4.351967 2.011707 4.632109 0.000000 2.555725 3.314406 2.373015 1.816405 4.271796 3.930812 2.574635 4.808752 1.555405 3.646250 0.000000 3.628185 3.562894 2.568053 4.380892 5.457063 5.017874 1.534333 4.527486 4.253234 4.901499 3.690425 0.000000 3.220373 3.088621 2.808115 4.616429 3.948214 3.995987 4.204292 3.485390 6.323266 4.727248 5.089783 3.122823 0.000000 2.616640 2.892475 2.661529 3.995919 2.646927 2.860552 4.778035 2.910413 6.323863 3.981215 4.896697 4.108463 1.545206 0.000000 3.699307 4.825088 2.847492 3.414808 5.137631 3.575313 2.838477 3.835791 2.473852 2.457640 2.210424 4.049249 5.423990 5.222630 0.000000 4.960488 6.212014 4.127147 4.680200 6.055392 4.025864 4.213729 4.063425 3.739084 2.538621 3.682790 5.339022 6.461506 6.134329 1.560207 0.000000 4.490034 5.452502 3.175369 4.906440 5.842474 3.887845 2.992856 2.865801 4.365757 2.785097 3.995878 3.529767 4.660081 4.827518 2.324958 2.562883 0.000000 4.340093 4.925529 2.933820 4.985562 5.937078 4.503143 2.161211 3.429588 4.460661 3.830235 4.067955 2.208251 3.870682 4.508026 3.143267 3.900617 1.548727 0.000000 3.702449 4.321941 2.928246 4.917858 4.198799 2.988061 4.465974 1.627247 6.368330 3.405396 5.204018 3.846594 2.089965 2.018644 4.703947 5.287769 3.487457 3.304351 0.000000 4.211153 5.030347 3.013465 5.122092 5.170064 3.360928 3.774411 1.643136 5.671654 2.953147 4.836518 3.530646 3.283250 3.466494 3.738865 4.106189 1.953615 2.063223 1.690892 0.000000 4.164639 3.288101 3.828100 5.246049 5.449677 5.980622 3.971079 5.681195 6.241229 6.488128 5.347661 2.609131 2.557295 3.833463 6.261286 7.599524 5.787985 4.514933 4.431159 5.032566 0.000000 2.637283 1.781769 2.532361 3.707936 4.048350 4.713693 3.287548 4.828924 5.130691 5.305374 4.024060 2.355334 2.195129 2.945902 5.145032 6.538232 5.110537 4.132175 3.884059 4.510398 1.556126 0.000000 1.447980 2.383972 2.293776 2.399909 0.961694 1.883344 4.713755 3.268799 5.302416 3.209270 3.759569 4.646430 3.247973 2.012394 4.406116 5.347535 4.918076 4.993141 3.341288 4.225668 4.896697 3.506510 0.000000 3.416479 4.740491 3.037983 3.885834 3.511945 0.977931 4.903680 1.541486 5.426646 0.975373 4.275350 5.193643 4.394090 3.440393 3.373257 3.488375 3.372463 4.248532 2.957865 2.944230 6.438451 5.283645 2.824994 0.000000 3.338017 4.066566 2.778737 2.775537 5.119849 4.416958 2.165851 4.968571 0.962302 3.810518 0.976800 3.556377 5.443192 5.428640 1.784146 3.252680 3.564023 3.659667 5.407859 4.742051 5.594097 4.444787 4.511351 4.569619 0.000000 4.034095 4.204463 2.837587 4.558066 5.933411 5.175542 0.969526 4.629491 3.763899 4.763331 3.502325 0.972683 3.915416 4.759837 3.528185 4.748290 3.013839 1.747172 4.233898 3.520646 3.565280 3.242851 5.090424 5.215564 3.119601 0.000000 3.321618 3.479697 3.008027 4.721676 3.617833 3.473823 4.761783 2.923100 6.678669 4.353159 5.362325 3.867124 0.976085 0.974645 5.490354 6.359102 4.687047 4.186554 1.555563 3.101398 3.523476 3.008297 2.931320 3.847501 5.759709 4.547966 0.000000 4.110804 5.341148 3.193026 4.006747 5.300265 3.320387 3.474386 3.309581 3.448233 1.918581 3.095623 4.487633 5.504852 5.215747 0.983305 0.962401 1.916125 3.148935 4.416178 3.316267 6.671176 5.607737 4.531275 2.864776 2.759115 3.986462 5.428434 0.000000 4.642382 5.423176 3.262279 5.291951 6.005297 4.214885 3.007134 2.869019 4.941852 3.386004 4.491340 3.119695 4.147001 4.567043 3.151264 3.536462 0.974537 0.990332 3.050414 1.471506 5.241399 4.789765 5.048640 3.768216 4.110682 2.723775 4.241940 2.847152 0.000000 4.144011 4.984052 3.208372 5.172063 4.695182 2.923013 4.526094 1.027896 6.275809 2.915360 5.243818 4.168556 3.049513 2.900399 4.312736 4.630590 2.855509 3.050963 1.022386 1.047877 5.220670 4.632314 3.809407 2.560744 5.321492 4.331109 2.570178 3.843448 2.512186 0.000000 3.356082 2.718513 2.892408 4.487364 4.743757 5.061376 3.278533 4.775864 5.555409 5.526483 4.575930 1.978166 1.909944 3.115513 5.369189 6.682711 4.918754 3.746781 3.630137 4.181110 0.962521 0.976791 4.099020 5.495310 4.831731 2.946890 2.861704 5.744662 4.428548 4.377993 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2716,.9228,-.7347;2.4599,1.0288,.0527;.266,.331,.0543;.8506,2.2389,-1.0742;2.1033,.4189,-2.5071;-.2862,-.4224,-2.3918;-.7505,1.0342,2.1629;-1.0483,-1.956,-1.3321;-1.4391,3.4799,.9498;-1.7405,-.1559,-1.9044;-.464,2.5877,.1299;.2161,-.0786,2.589;1.8173,-1.9322,.6518;1.8064,-1.6353,-.8646;-2.342,1.4559,-.1493;-3.6841,1.1005,-.8612;-2.6761,-.697,.6624;-1.7072,-.8793,1.8567;.0919,-2.5648,-.3435;-1.4345,-2.1488,.2533;2.7144,-.8094,2.7671;2.3106,.0242,1.5166;1.4612,.0643,-1.8852;-1.1818,-.8138,-2.3587;-1.2458,2.5669,.715;-.6907,.2461,2.7244;1.6255,-2.3387,-.2146;-2.8327,.7341,-.6021;-2.2561,-1.3871,1.2074;-.9114,-2.5941,-.538;2.0276,-.7057,2.1008; 0.5151229 0.4659073 0.4342192 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= 669 RedAO= T EigKep= 2.84D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00220990847 -1013.04508959259 -0.042879684122 -1013.04531072970 -0.000221137107 -1013.04564621736 -0.000335487667 -1013.04566319134 -0.000016973977 -1013.04566461379 -0.000001422447 -1013.04566472028 -0.000000106490 -1013.04566474054 -0.000000020261 -1013.04566474060 -0.000000000059 -1013.04566474 9 1.009726518143e+03 -4.686703611224e+03 1.521862912605e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3127.900S Wed Mar 13 09:25:22 2024 -24.64410 -24.64308 -24.63690 -19.17558 -19.16064 -19.15856 -19.15526 -19.13913 -19.13589 -19.13120 -19.12926 -19.12041 -6.84556 -1.19706 -1.15343 -1.15169 -1.08244 -1.05263 -1.04374 -1.04077 -1.02795 -1.02588 -1.01973 -1.00999 -1.00402 -0.58283 -0.58133 -0.57486 -0.56941 -0.56738 -0.56383 -0.55031 -0.54549 -0.53745 -0.52882 -0.52738 -0.50244 -0.49567 -0.45490 -0.44165 -0.43791 -0.43044 -0.42456 -0.41803 -0.41594 -0.41371 -0.41210 -0.40492 -0.38833 -0.38558 -0.38039 -0.37096 -0.36536 -0.35734 -0.35209 -0.34905 -0.33661 -0.33395 -0.33296 -0.32880 -0.31483 -0.02181 -0.00273 0.00620 0.01775 0.04467 0.05849 0.06146 0.07253 0.08097 0.08927 0.10252 0.10910 0.11716 0.12493 0.12877 0.13095 0.13697 0.14456 0.14664 0.15401 0.15756 0.16165 0.16968 0.17015 0.18260 0.18323 0.18957 0.19669 0.20056 0.20332 0.20666 0.21330 0.21688 0.22339 0.22654 0.22669 0.23199 0.23811 0.24105 0.24686 0.24899 0.25585 0.26007 0.26621 0.26783 0.27246 0.27559 0.28380 0.28728 0.29298 0.30079 0.30153 0.31405 0.32026 0.32549 0.33042 0.34316 0.35849 0.36312 0.37490 0.38577 0.39603 0.40248 0.40823 0.41655 0.42324 0.43013 0.43335 0.43932 0.44933 0.45310 0.47000 0.47823 0.48295 0.48816 0.49077 0.49706 0.50141 0.50952 0.51452 0.52031 0.52352 0.52908 0.53676 0.53915 0.55438 0.56415 0.56958 0.57635 0.58121 0.58980 0.59983 0.60338 0.61447 0.61637 0.62297 0.63018 0.64035 0.64882 0.65244 0.66523 0.66942 0.68366 0.69631 0.70574 0.71657 0.72604 0.73573 0.75147 0.76112 0.76879 0.77300 0.78732 0.80477 0.81548 0.81805 0.82989 0.83824 0.84780 0.85538 0.86380 0.87691 0.88492 0.89426 0.89556 0.90353 0.91526 0.92472 0.93195 0.94255 0.94873 0.95332 0.95838 0.96324 0.96764 0.97311 0.97606 0.98026 0.98632 0.98849 0.99610 1.00668 1.01337 1.01707 1.01927 1.02053 1.03186 1.03677 1.04018 1.04715 1.06123 1.06866 1.07071 1.08115 1.08676 1.09060 1.09723 1.10960 1.11307 1.12304 1.13032 1.14649 1.15140 1.16009 1.16299 1.17652 1.18848 1.19154 1.19629 1.21738 1.22736 1.22863 1.23548 1.24354 1.24858 1.25791 1.26594 1.27589 1.28545 1.29236 1.30082 1.31297 1.32213 1.32766 1.33661 1.34528 1.34748 1.35797 1.36219 1.36721 1.37882 1.38349 1.39373 1.39538 1.40931 1.41700 1.43035 1.43576 1.44142 1.45586 1.45939 1.46991 1.47226 1.49053 1.50129 1.51424 1.52116 1.52205 1.52535 1.53754 1.54936 1.55458 1.56604 1.57060 1.59393 1.59975 1.60235 1.62868 1.63134 1.64786 1.65226 1.66017 1.67522 1.67995 1.69915 1.70244 1.72445 1.73603 1.75129 1.77471 1.78013 1.79094 1.80414 1.80781 1.83243 1.84480 1.86786 1.88133 1.88654 1.89744 1.90889 1.92226 1.97689 1.98416 1.98620 2.02242 2.03020 2.03982 2.06061 2.07070 2.08998 2.11371 2.11959 2.12607 2.13682 2.16600 2.19795 2.21759 2.22144 2.24434 2.25603 2.27476 2.30062 2.33135 2.36925 2.37977 2.39435 2.41685 2.52337 2.56716 2.59474 2.69466 2.71518 2.72437 2.73946 2.74725 2.74855 2.75802 2.78425 2.79194 2.81113 2.81440 2.83594 2.84136 2.87442 2.89331 2.91711 2.93841 2.96764 2.97157 3.00928 3.02010 3.02670 3.08761 3.15054 3.15359 3.15968 3.18378 3.20725 3.21558 3.23036 3.25854 3.26063 3.27423 3.27913 3.29649 3.31341 3.34386 3.34832 3.35677 3.35898 3.37807 3.39450 3.39748 3.41291 3.42108 3.42663 3.43999 3.45062 3.45587 3.46074 3.46984 3.48570 3.49371 3.50467 3.51013 3.51354 3.51960 3.52692 3.53800 3.54435 3.55963 3.56831 3.58105 3.60395 3.60954 3.62397 3.63112 3.69582 3.76382 3.78230 3.80137 3.81423 3.86755 3.88489 3.91499 3.95743 3.96124 3.98622 3.99580 4.02579 4.03664 4.06076 4.06692 4.07907 4.09301 4.10785 4.12021 4.14015 4.15196 4.16549 4.17547 4.18508 4.21514 4.22398 4.25595 4.29161 4.32104 4.32915 4.33754 4.35922 4.37206 4.37290 4.38574 4.40329 4.41002 4.42025 4.61143 4.62644 4.62960 4.65563 4.67329 4.68340 4.69245 4.71156 4.72131 4.72922 4.73595 4.74902 4.77047 4.77969 4.79466 4.80212 4.80663 4.82616 4.82763 4.83814 4.85960 4.87139 4.88323 4.89587 4.91105 4.91450 4.93709 4.95527 4.96091 4.97662 4.99402 5.01190 5.02212 5.03081 5.05085 5.05936 5.07710 5.08458 5.08897 5.09374 5.12577 5.12997 5.14761 5.16631 5.17330 5.18697 5.19647 5.19877 5.21546 5.24302 5.25105 5.26129 5.26786 5.27726 5.28434 5.29439 5.30351 5.31342 5.32065 5.33420 5.34274 5.34899 5.36710 5.37139 5.37932 5.38918 5.39066 5.40698 5.41577 5.41891 5.42860 5.43545 5.45191 5.45245 5.47397 5.48071 5.50802 5.53271 5.53945 5.54299 5.56126 5.57034 5.57483 5.57741 5.58225 5.59487 5.60150 5.60524 5.60815 5.61591 5.63485 5.63970 5.66393 5.68107 5.68546 5.72328 5.73739 5.75054 5.75703 5.77537 5.78131 5.80350 5.82537 5.82995 5.88080 5.90007 5.93261 5.94490 5.99067 6.11935 6.45929 6.48819 6.56902 6.58483 6.63613 6.65488 6.66050 6.66495 6.67937 6.69419 6.70591 6.70899 6.72327 6.76241 6.76967 6.83892 6.84761 6.86661 6.87877 6.94508 6.95540 6.96819 6.97685 6.98384 6.99868 7.01784 7.02455 7.02938 7.03853 7.04238 7.06137 7.07495 7.08907 7.10030 7.12986 7.14066 7.14831 7.16185 7.18799 7.24781 7.33823 7.39497 7.41711 7.45195 7.50143 7.66528 8.05129 8.11700 14.34008 14.34381 14.35397 14.37612 14.37814 14.39231 14.39739 14.40488 14.40902 14.41248 14.41604 14.42074 14.43235 14.43551 14.44247 14.45029 14.45253 14.45964 14.46638 14.47104 14.47635 14.48379 14.48897 14.49204 14.50627 14.52155 14.59329 14.65869 14.66931 14.67252 14.67974 14.68202 14.69923 14.70718 14.70982 14.82247 14.88208 14.98828 15.04453 15.04925 15.05315 15.05800 15.05993 15.06766 15.09674 16.06404 19.36793 19.37582 19.38464 19.38974 19.39995 19.42711 19.43931 19.45912 19.48166 19.50245 19.52952 19.53752 19.61921 19.64995 19.70885 49.98947 49.99043 50.02738 50.03995 50.05719 50.06940 50.08555 50.10457 50.18008 67.00173 67.08233 67.09748 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.051909 -0.517060 -0.142907 -0.454016 0.241891 0.358466 0.296008 0.528786 0.278292 0.343169 0.290835 0.349909 0.370358 0.321308 0.422049 0.269357 0.336135 0.454940 0.586563 0.627444 0.257867 0.301654 -0.918507 -0.682685 -0.613657 -0.655707 -0.705107 -0.698693 -0.794629 -0.885590 -0.618382 -0.00000 -0.5048 3.0310 0.1095 3.0747 -69.0361 -80.1518 -82.7857 -12.5616 7.1712 -0.4971 8.2884 -2.8273 -5.4611 -12.5616 7.1712 -0.4971 -21.2955 67.7530 -7.5260 -25.8569 28.7737 -2.8659 52.4898 4.0682 20.6894 -8.6961 -1200.4319 -1131.4658 -1137.4069 -107.8956 113.8871 -77.8646 43.3889 39.5486 -54.5222 -445.8579 -330.3465 -376.4592 -24.5864 3.8910 -32.3701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-122 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0456647 RMSD=9.656e-09 Dipole=-0.5324032,-1.0701291,0.1863332 Quadrupole=12.4807414,-5.0914551,-7.3892863,4.0082934,-2.334047,2.3585212 PG=C01 [X(B1F3H18O9)] 0 0.6959186733 -0.8651979459 1.2668104832 0 1.9550543998 -1.4728536304 0.9690894841 0 0.1505810414 -0.361270569 0.0699094175 0 -0.175134438 -1.8773778943 1.7582458303 0 1.1640685993 -0.0031602578 3.0345332822 0 -0.7479794829 1.2455714174 1.9318696047 0 -0.462577548 -1.4766543801 -2.0166663533 0 -0.716018751 2.4771689708 0.3388137338 0 -2.1424530774 -3.1884088561 -0.5417825846 0 -2.0415686805 1.1527631495 1.0708188518 0 -1.1839044245 -2.3086838615 0.3105979061 0 0.8701407647 -0.7965606267 -2.3565386129 0 2.4120590249 1.1978546053 -0.5134916232 0 1.9284669106 1.4193247887 0.9372843579 0 -2.6377890675 -0.773569582 -0.3340860296 0 -3.9437094987 0.0720768945 -0.2170371636 0 -2.0880277594 1.0176240511 -1.7106091501 0 -0.8402344921 0.5903355033 -2.5223926307 0 0.7660996915 2.4730689596 -0.3329314977 0 -0.6113289226 2.2223927583 -1.2810703313 0 3.4320925536 -0.715539844 -1.8692981045 0 2.4923107127 -0.990912298 -0.6599564587 0 0.8386844684 0.2588734794 2.1683237282 0 -1.4440832251 1.7869679383 1.5091658475 0 -1.7479523324 -2.3124065552 -0.4868822761 0 -0.0271372463 -0.9457413934 -2.7011390669 0 2.1395933642 1.8948741999 0.1131411343 0 -2.9849432204 0.1434646345 -0.2604638685 0 -1.3552667162 1.3864845128 -2.2366554155 0 -0.1961905902 2.7778038357 -0.4954334681 0 2.6009352688 -0.4477010047 -1.4644700264