Gaussian 16 GINC-CIBELES2-040 LAMSABHI Optimization 9Agua-BF3 CONF32 gas EM64L-G16RevC.01 29-Sep-2022 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3525,-1.7749,-.3437;.0284,-1.9305,-1.6859;.4107,-2.9746,.3254;1.598,-1.1142,-.2362;-.7146,-.9287,.2978;-.5196,-.5724,1.2611;-1.1823,-.2111,-.2746;-.9026,3.4722,-.4883;.1481,2.9258,-2.7997;2.3979,-1.5597,1.9491;-1.9205,.7647,-1.1165;-1.2921,1.354,-1.5812;-.1472,-.0463,2.5572;.1756,.8683,2.4397;-2.3191,.1787,-1.7958;.6238,-.5884,2.8266;-.071,2.5956,-1.9268;.774,2.2728,-1.5022;-1.2774,3.5291,.4086;-2.0263,2.9256,.3863;1.9998,-1.7419,2.806;1.5772,-2.5961,2.677;.6936,2.4865,1.8361;1.0313,3.1268,2.4658;-.0754,2.9167,1.3775;-2.5783,-1.243,-2.8226;-1.7203,-1.6598,-2.6734;-3.2183,-1.8494,-2.4439;1.9781,1.7388,-.5751;1.989,.7732,-.5674;1.7292,2.0018,.3275; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212033/Gau-2987.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212033/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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 9Agua-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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 14 15 16 17 18 19 19 21 23 23 23 26 26 29 29 2 3 4 5 6 7 13 11 17 19 17 21 12 15 17 14 16 23 26 21 18 29 20 25 22 24 25 31 27 28 30 31 1.3894 1.3749 1.414 1.5054 1.0454 1.0302 1.4475 1.4853 1.8786 0.9737 0.9587 0.9622 0.9788 0.9817 1.7754 0.9771 0.9803 1.803 1.7727 1.7956 0.9993 1.6107 0.962 1.6609 0.9617 0.9594 0.9934 1.893 0.9655 0.9596 0.9657 0.9725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 17 7 7 12 11 6 6 14 11 13 8 8 8 9 9 12 8 8 20 10 10 16 14 14 14 24 24 25 15 15 27 18 18 30 23 1 1 1 1 1 1 5 5 5 8 11 11 11 12 13 13 13 15 16 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 31 3 4 5 4 5 5 6 7 7 19 12 15 15 17 14 16 16 26 21 9 12 18 12 18 18 20 25 25 16 22 22 24 25 31 25 31 31 27 28 28 30 31 31 29 112.4746 109.3421 108.0164 109.4752 108.2458 109.2257 116.88 118.4579 111.0548 154.5448 110.2118 101.64 106.9525 162.7426 108.5155 104.3297 106.9079 159.8677 162.7093 129.6164 82.696 101.5217 125.1212 107.7509 105.8436 103.9872 103.7255 110.2145 101.8696 103.3293 103.6149 118.7119 108.7141 101.1981 106.6435 120.0878 99.5784 97.2814 112.0687 105.0088 110.1559 104.6686 105.4197 161.6066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 13 17 19 5 5 13 17 19 6 7 14 18 25 6 7 14 18 25 13 11 23 29 23 13 11 23 29 23 8 2 4 2 1 8 2 4 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.5764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2321 170.4442 178.8962 173.6901 184.2919 176.4183 171.3365 190.4072 174.2424 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 19 19 19 17 17 7 15 7 12 11 11 11 6 6 6 16 16 16 6 14 11 11 13 13 22 8 8 9 9 12 12 8 8 8 20 20 20 14 24 25 15 18 30 1 1 1 1 1 1 5 5 5 5 5 5 5 5 8 8 8 8 8 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 26 29 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 19 19 12 12 15 15 17 17 17 23 23 23 23 23 23 16 16 26 26 21 21 21 29 29 29 29 29 29 23 23 23 23 23 23 31 31 31 27 31 31 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 12 18 20 25 17 17 26 26 8 9 18 24 25 31 24 25 31 21 21 27 28 10 22 10 30 31 30 31 30 31 14 24 31 14 24 31 29 29 29 28 23 23 -168.7388 -31.6109 69.223 -153.6492 -49.9044 87.2234 -52.8619 60.145 88.3189 -158.6742 97.6086 -15.2111 -40.5787 -153.3983 177.7373 47.4332 -57.3273 -63.8068 51.496 -68.5073 -178.2011 -20.7083 94.8586 -33.4952 -167.5862 66.4643 -179.0669 57.6492 -44.8591 -69.6509 167.0653 64.5569 10.7837 -104.0646 -15.4823 93.9999 40.7491 -66.3066 107.0557 117.3752 6.3008 -104.1496 144.7759 33.5829 -77.4915 -109.2369 118.7382 -5.8126 0.1617 -131.8631 103.586 82.0475 -145.0545 -29.3665 115.2398 25.56 -90.6513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1082.2895789464 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= 1.61D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 33 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00106 0.00286 0.00373 0.00461 0.00544 0.00663 0.00716 0.00783 0.01019 0.01355 0.01552 0.01859 0.01989 0.02209 0.02446 0.02718 0.02916 0.03091 0.03179 0.03601 0.03975 0.04048 0.04279 0.04483 0.04655 0.04844 0.05145 0.05431 0.05503 0.05580 0.06022 0.06075 0.06283 0.06407 0.07131 0.07579 0.07707 0.08114 0.08724 0.09325 0.09651 0.09913 0.10160 0.10533 0.10668 0.11485 0.11719 0.12003 0.12258 0.12894 0.12969 0.14078 0.14435 0.15396 0.15933 0.16322 0.19451 0.20854 0.24284 0.25351 0.27866 0.32786 0.34729 0.39927 0.42150 0.45026 0.46568 0.48098 0.48389 0.49377 0.50231 0.50472 0.51291 0.51693 0.52374 0.54148 0.54557 0.55009 0.55166 0.55415 0.55607 0.55708 0.56956 0.59688 0.79620 1.45024 -2.63494719e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.63878 2.59979 2.71092 2.84968 1.96580 1.92100 2.78890 2.94320 3.60489 1.84222 1.81682 1.83229 1.85110 1.85421 3.42379 1.84838 1.85637 3.42315 3.38058 3.39224 1.88349 3.13428 1.82801 3.20541 1.81994 1.81829 1.87676 3.61067 1.83495 1.81682 1.83317 1.84043 1.98363 1.91500 1.87455 1.90189 1.89859 1.88782 2.00501 2.03118 1.95873 2.64717 1.96207 1.77866 1.86437 2.76290 1.93331 1.83649 1.87124 2.73327 2.82049 2.31409 1.35809 1.76321 2.23141 1.88437 1.81049 1.80060 1.83866 1.98684 1.75403 1.82793 1.99241 2.10861 1.90717 1.62061 1.87111 2.17295 1.74109 1.74554 2.25764 1.86245 1.98355 1.89308 1.85638 2.79708 3.16059 3.11110 2.92912 3.08577 2.98070 3.23121 3.05924 2.95754 3.36641 3.02864 -2.93023 -0.59045 1.19897 -2.74444 -0.86444 1.47533 -0.91731 1.06616 1.48270 -2.81702 1.85955 -0.13853 -0.48522 -2.48331 3.07536 0.79153 -0.98611 -0.99076 1.09742 -1.19175 -3.12860 -0.57000 1.49115 -0.57595 -2.93476 1.14401 3.02003 0.81581 -0.92786 -1.33125 2.74771 1.00404 0.21923 -1.83980 0.07557 2.19601 0.26931 -1.67680 1.94612 1.95598 -0.05398 -1.84620 2.42703 0.59021 -1.41975 -1.99243 1.91214 -0.35243 -0.07292 -2.45153 1.56708 1.61837 -2.37768 -0.30349 2.38226 0.43379 -1.70602 0.00008 0.00002 0.00000 -0.00004 0.00005 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00005 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00003 0.00001 -0.00000 0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00003 0.00004 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00005 -0.00003 0.00008 0.00008 0.00012 0.00007 -0.00036 -0.00032 0.00052 -0.00001 0.00001 0.00003 0.00004 0.00008 -0.00074 0.00005 0.00003 -0.00040 -0.00064 -0.00015 -0.00005 0.00043 0.00001 0.00023 -0.00002 0.00001 -0.00001 -0.00075 0.00004 0.00002 -0.00000 0.00003 0.00008 0.00001 0.00002 -0.00005 -0.00004 -0.00002 -0.00018 0.00019 -0.00012 -0.00059 0.00016 -0.00020 0.00010 0.00039 -0.00001 0.00026 -0.00015 0.00010 -0.00022 0.00017 0.00020 0.00012 -0.00042 0.00012 -0.00021 0.00001 0.00019 -0.00005 -0.00005 0.00017 0.00028 -0.00002 -0.00010 0.00046 0.00005 -0.00019 -0.00022 0.00011 -0.00054 -0.00008 0.00029 0.00013 -0.00002 0.00024 -0.00004 -0.00001 -0.00005 -0.00003 -0.00021 0.00011 0.00003 0.00041 0.00050 0.00023 -0.00015 -0.00033 -0.00024 -0.00041 -0.00015 -0.00032 0.00007 0.00013 -0.00014 -0.00008 0.00007 0.00014 0.00013 0.00020 -0.00084 -0.00053 -0.00032 0.00031 0.00034 -0.00070 -0.00059 0.00030 0.00043 0.00069 0.00048 0.00089 0.00026 0.00020 0.00032 0.00048 0.00042 0.00054 0.00118 0.00114 -0.00015 -0.00054 -0.00111 -0.00139 0.00028 0.00015 0.00004 0.00055 0.00044 -0.00001 -0.00013 -0.00058 -0.00043 -0.00017 -0.00049 -0.00035 -0.00009 -0.00159 -0.00131 -0.00156 -0.00062 0.00136 0.00095 0.00015 0.00000 0.00001 -0.00003 0.00009 -0.00000 0.00005 0.00024 0.00013 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00015 -0.00003 0.00007 0.00028 0.00004 -0.00013 0.00000 0.00004 0.00000 0.00008 0.00004 0.00001 -0.00000 0.00028 0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00006 -0.00002 0.00006 0.00003 0.00000 -0.00008 -0.00011 0.00010 -0.00021 -0.00006 0.00003 0.00001 -0.00001 -0.00011 -0.00007 -0.00003 0.00008 -0.00009 0.00018 -0.00002 -0.00012 -0.00004 0.00003 -0.00010 0.00001 0.00006 0.00006 -0.00009 -0.00025 0.00043 0.00010 0.00010 -0.00016 -0.00011 0.00021 -0.00017 -0.00002 0.00039 0.00008 0.00024 0.00009 0.00001 -0.00004 0.00007 0.00000 0.00030 -0.00017 0.00021 -0.00026 -0.00039 -0.00057 0.00000 -0.00010 -0.00020 -0.00026 -0.00020 -0.00026 -0.00029 -0.00035 -0.00024 -0.00024 -0.00017 -0.00017 -0.00021 -0.00015 -0.00017 -0.00010 -0.00041 -0.00043 -0.00034 0.00037 0.00046 0.00018 0.00017 -0.00013 -0.00019 0.00001 -0.00020 -0.00009 -0.00022 -0.00004 0.00015 -0.00027 -0.00009 0.00010 0.00014 0.00031 0.00045 0.00083 0.00004 0.00022 -0.00018 0.00003 -0.00014 0.00024 0.00007 0.00007 -0.00010 -0.00021 -0.00035 -0.00041 -0.00012 -0.00026 -0.00032 0.00033 0.00046 0.00029 0.00050 0.00014 -0.00019 0.00011 -0.00002 0.00009 0.00005 0.00021 0.00007 -0.00031 -0.00008 0.00065 -0.00003 0.00001 0.00006 0.00003 0.00009 -0.00059 0.00002 0.00009 -0.00012 -0.00060 -0.00028 -0.00004 0.00047 0.00001 0.00031 0.00002 0.00002 -0.00001 -0.00048 0.00008 0.00003 0.00002 0.00004 0.00007 -0.00006 0.00000 0.00001 -0.00002 -0.00001 -0.00026 0.00008 -0.00002 -0.00080 0.00010 -0.00017 0.00010 0.00038 -0.00012 0.00018 -0.00017 0.00019 -0.00031 0.00035 0.00018 0.00000 -0.00046 0.00015 -0.00031 0.00002 0.00025 0.00001 -0.00014 -0.00008 0.00071 0.00008 0.00000 0.00030 -0.00006 0.00002 -0.00040 0.00009 -0.00014 -0.00000 0.00053 0.00022 -0.00001 0.00020 0.00003 -0.00001 0.00025 -0.00019 0.00000 -0.00015 -0.00036 -0.00016 0.00050 0.00012 -0.00036 -0.00059 -0.00044 -0.00067 -0.00043 -0.00067 -0.00017 -0.00011 -0.00032 -0.00026 -0.00014 -0.00001 -0.00003 0.00010 -0.00125 -0.00095 -0.00066 0.00068 0.00080 -0.00052 -0.00042 0.00018 0.00024 0.00070 0.00028 0.00080 0.00004 0.00016 0.00047 0.00022 0.00033 0.00065 0.00132 0.00145 0.00030 0.00029 -0.00107 -0.00117 0.00010 0.00018 -0.00010 0.00079 0.00051 0.00005 -0.00023 -0.00078 -0.00078 -0.00058 -0.00061 -0.00062 -0.00041 -0.00126 -0.00085 -0.00127 -0.00012 0.00150 0.00076 2.63889 2.59976 2.71102 2.84973 1.96601 1.92107 2.78859 2.94312 3.60554 1.84219 1.81683 1.83235 1.85112 1.85430 3.42320 1.84841 1.85646 3.42304 3.37998 3.39196 1.88345 3.13475 1.82802 3.20571 1.81996 1.81832 1.87675 3.61019 1.83503 1.81684 1.83319 1.84047 1.98370 1.91494 1.87455 1.90190 1.89857 1.88781 2.00475 2.03126 1.95871 2.64638 1.96216 1.77849 1.86447 2.76328 1.93318 1.83667 1.87106 2.73346 2.82018 2.31444 1.35828 1.76321 2.23096 1.88453 1.81018 1.80061 1.83891 1.98684 1.75389 1.82785 1.99311 2.10870 1.90717 1.62090 1.87104 2.17297 1.74069 1.74563 2.25749 1.86245 1.98408 1.89329 1.85637 2.79729 3.16062 3.11109 2.92937 3.08558 2.98070 3.23106 3.05888 2.95738 3.36691 3.02876 -2.93058 -0.59104 1.19853 -2.74511 -0.86487 1.47467 -0.91748 1.06605 1.48239 -2.81727 1.85941 -0.13854 -0.48526 -2.48321 3.07412 0.79058 -0.98677 -0.99008 1.09822 -1.19227 -3.12902 -0.56982 1.49139 -0.57525 -2.93448 1.14481 3.02007 0.81597 -0.92739 -1.33104 2.74805 1.00469 0.22055 -1.83834 0.07587 2.19630 0.26824 -1.67798 1.94621 1.95616 -0.05408 -1.84540 2.42754 0.59026 -1.41998 -1.99321 1.91136 -0.35301 -0.07353 -2.45215 1.56667 1.61711 -2.37853 -0.30477 2.38215 0.43530 -1.70526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000015 0.001552 0.000471 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.181407e-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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 14 15 16 17 18 19 19 21 23 23 23 26 26 29 29 2 3 4 5 6 7 13 11 17 19 17 21 12 15 17 14 16 23 26 21 18 29 20 25 22 24 25 31 27 28 30 31 1.3964 1.3757 1.4346 1.508 1.0403 1.0166 1.4758 1.5575 1.9076 0.9749 0.9614 0.9696 0.9796 0.9812 1.8118 0.9781 0.9823 1.8115 1.7889 1.7951 0.9967 1.6586 0.9673 1.6962 0.9631 0.9622 0.9931 1.9107 0.971 0.9614 0.9701 0.9739 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 6 17 7 7 12 11 6 6 14 11 13 8 8 8 9 9 12 8 8 20 10 10 16 14 14 14 24 24 25 15 15 27 18 18 30 23 1 1 1 1 1 1 5 5 5 8 11 11 11 12 13 13 13 15 16 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 31 3 4 5 4 5 5 6 7 7 19 12 15 15 17 14 16 16 26 21 9 12 18 12 18 18 20 25 25 16 22 22 24 25 31 25 31 31 27 28 28 30 31 31 29 113.6536 109.7212 107.4037 108.97 108.781 108.1641 114.8786 116.3779 112.2267 151.6719 112.4181 101.9099 106.8204 158.3022 110.7702 105.223 107.2141 156.605 161.602 132.5876 77.8131 101.0243 127.8506 107.9667 103.7333 103.1666 105.3477 113.8373 100.4986 104.7324 114.1564 120.8147 109.2729 92.854 107.2066 124.5006 99.7569 100.0123 129.353 106.7107 113.6492 108.4654 106.3626 160.261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 13 17 19 5 5 13 17 6 7 14 18 25 6 7 14 18 13 11 23 29 23 13 11 23 29 8 2 4 2 1 8 2 4 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 181.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.2529 167.8261 176.8018 170.7816 185.1347 175.2816 169.4546 192.8809 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 19 19 19 17 17 7 15 7 12 11 11 11 6 6 6 16 16 16 6 14 11 11 13 13 22 8 8 9 9 12 12 8 8 8 20 20 20 14 24 25 15 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 8 8 8 8 8 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 26 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 19 19 12 12 15 15 17 17 17 23 23 23 23 23 23 16 16 26 26 21 21 21 29 29 29 29 29 29 23 23 23 23 23 23 31 31 31 27 31 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 12 18 20 25 17 17 26 26 8 9 18 24 25 31 24 25 31 21 21 27 28 10 22 10 30 31 30 31 30 31 14 24 31 14 24 31 29 29 29 28 23 -167.8895 -33.8304 68.6959 -157.2449 -49.5289 84.5303 -52.5581 61.0862 84.9525 -161.4032 106.5446 -7.9373 -27.8013 -142.2831 176.2053 45.3513 -56.4998 -56.7662 62.8777 -68.2823 -179.2558 -32.6584 85.4365 -32.9996 -168.1495 65.5469 173.0351 46.7427 -53.1623 -76.2752 157.4324 57.5274 12.5609 -105.4125 4.33 125.8223 15.4305 -96.0738 111.5043 112.0693 -3.0927 -105.7793 139.0587 33.8164 -81.3456 -114.1577 109.5576 -20.1925 -4.1778 -140.4625 89.7874 92.7258 -136.2313 -17.3888 136.4936 24.8546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0333912672 0 0 0 0 0 0 0 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3525,-1.7749,-.3437;.0284,-1.9305,-1.6859;.4107,-2.9746,.3254;1.598,-1.1142,-.2362;-.7146,-.9287,.2978;-.5197,-.5724,1.2611;-1.1823,-.2111,-.2746;-.9026,3.4722,-.4883;.1481,2.9258,-2.7997;2.3979,-1.5597,1.9492;-1.9205,.7647,-1.1165;-1.2921,1.354,-1.5812;-.1472,-.0463,2.5572;.1756,.8683,2.4397;-2.3191,.1786,-1.7958;.6238,-.5884,2.8266;-.071,2.5956,-1.9268;.774,2.2728,-1.5022;-1.2774,3.5291,.4086;-2.0263,2.9256,.3863;1.9998,-1.7419,2.806;1.5772,-2.5961,2.677;.6936,2.4865,1.8361;1.0313,3.1268,2.4658;-.0754,2.9167,1.3775;-2.5783,-1.243,-2.8226;-1.7203,-1.6598,-2.6734;-3.2183,-1.8494,-2.4439;1.978,1.7388,-.5751;1.989,.7732,-.5674;1.7292,2.0018,.3275; 0.000000 1.389441 0.000000 1.374865 2.298110 0.000000 1.413965 2.287190 2.277238 0.000000 1.505392 2.343204 2.335057 2.380618 0.000000 2.186766 3.290763 2.740687 2.649462 1.045351 0.000000 2.192164 2.532495 3.245618 2.923476 1.030217 1.711114 0.000000 5.397097 5.611644 6.629323 5.229921 4.474536 4.423331 3.700139 0.000000 5.307582 4.983853 6.682031 4.999572 5.019549 5.401196 4.240996 2.597115 0.000000 3.080165 4.354910 2.930431 2.369417 3.579479 3.156043 4.425122 6.492709 6.908939 0.000000 3.494784 3.374444 4.636366 4.084757 2.514427 3.066451 1.485287 2.959971 3.432564 5.783634 0.000000 3.745128 3.541552 5.027016 4.031575 3.012459 3.519384 2.041759 2.415193 2.455480 5.879577 0.978834 0.000000 3.413623 4.645882 3.723777 3.462509 2.491008 1.447541 3.019546 4.714431 6.133260 3.022880 4.159136 4.516405 0.000000 3.842577 4.987517 4.392410 3.621329 2.934172 1.987033 3.221293 4.063993 5.628959 3.327873 4.129310 4.307876 0.977060 0.000000 3.614186 3.157792 4.679099 4.409928 2.860765 3.625791 1.938620 3.816253 3.826469 6.268736 0.981722 1.575523 4.869908 4.963739 0.000000 3.395920 4.745304 3.463380 3.256702 2.881288 1.938755 3.608608 5.459632 6.650673 2.204708 4.883948 5.183880 0.980295 1.572498 5.533157 0.000000 4.667625 4.533597 6.027510 4.405269 4.217047 4.516591 3.441229 1.878620 0.958664 6.195577 2.725667 1.775386 5.204936 4.702160 3.303450 5.763280 0.000000 4.231286 4.272867 5.568386 3.708603 3.963010 4.171844 3.391723 2.297311 1.581667 5.407154 3.111840 2.262564 4.765045 4.227201 3.746884 5.191130 0.999256 0.000000 5.599525 5.991562 6.719655 5.499425 4.494527 4.257106 3.803290 0.973678 3.562121 6.463530 3.221982 2.947966 4.321737 3.649151 4.143647 5.139595 2.789348 3.072039 0.000000 5.318463 5.665452 6.383895 5.462846 4.072331 3.907795 3.314852 1.525248 3.857249 6.491061 2.634206 2.623010 4.132278 3.646493 3.520380 5.032522 3.046675 3.440075 0.962037 0.000000 3.554618 4.909012 3.193419 3.132142 3.784148 3.178372 4.686023 6.816396 7.525956 0.962241 6.085874 6.298284 2.747061 3.205456 6.596786 1.795571 6.745447 6.015060 6.653609 6.621861 0.000000 3.361385 4.677183 2.652148 3.268491 3.700367 3.239896 4.691976 7.279626 7.907460 1.509133 6.157894 6.478281 3.080440 3.744714 6.548739 2.227538 7.131959 6.466608 7.128252 6.980029 0.961708 0.000000 4.798683 5.688267 5.673181 4.251748 4.001571 3.340548 3.905282 2.987078 4.688444 4.391931 4.303042 4.111420 2.764404 1.803032 5.252938 3.231228 3.841356 3.346139 2.647602 3.113266 4.530523 5.226858 0.000000 5.690389 6.619498 6.495581 5.060418 4.918828 4.188159 4.852972 3.547646 5.342791 4.908957 5.208195 4.991893 3.386144 2.415260 6.170707 3.754872 4.559779 4.066968 3.118319 3.703135 4.975710 5.752729 0.959419 0.000000 5.015658 5.734997 6.004171 4.653232 4.044902 3.519188 3.706475 2.115175 4.183147 5.146128 3.775636 3.560373 3.190057 2.321027 4.754027 3.856799 3.319813 3.070616 1.660876 2.188205 5.296185 5.900061 0.993414 1.566309 0.000000 3.875240 2.925769 4.673600 4.914018 3.648216 4.622133 3.083158 5.521808 4.981235 6.901679 2.715580 3.152732 6.023647 6.303474 1.772737 6.526550 4.671596 5.034120 5.908096 5.289526 7.272482 7.024577 6.805747 7.751849 6.419370 0.000000 3.120460 2.026497 3.906770 4.153148 3.220924 4.254898 2.853462 5.637450 4.953203 6.191781 2.888297 3.234032 5.695355 6.010821 2.123353 6.073975 4.624461 4.801911 6.051366 5.520983 6.623428 6.354303 6.584399 7.542790 6.329265 0.965494 0.000000 4.143308 3.335074 4.701574 5.348941 3.825389 4.758179 3.396350 6.124277 5.853370 7.136190 3.206229 3.836183 6.139504 6.538693 2.311187 6.643076 5.470917 5.815330 6.389987 5.677303 7.402799 7.055346 7.240276 8.180865 6.869977 0.959562 1.527344 0.000000 3.878424 4.300986 5.048094 2.898125 3.889422 3.866733 3.725588 3.363101 3.115527 4.174749 4.054722 3.442973 4.185061 3.618782 4.731783 4.338390 2.599947 1.610704 3.843240 4.285703 4.852597 5.433996 2.832477 3.474153 3.068675 5.890906 5.443422 6.585576 0.000000 3.036580 3.522007 4.163343 1.955723 3.309660 3.383309 3.333336 3.956297 3.606385 3.455797 3.947873 3.482885 3.872672 3.512786 4.519078 3.903401 3.068016 2.144514 4.383650 4.654497 4.207762 4.695470 3.223363 3.956814 3.555100 5.478242 4.910526 6.124960 0.965719 0.000000 4.075496 4.733851 5.148102 3.169364 3.815854 3.543375 3.706244 3.123105 3.623912 3.970121 4.115323 3.631921 3.561952 2.856555 4.921485 3.765235 2.945310 2.081705 3.373186 3.867821 4.497991 5.165700 1.892969 2.514911 2.279479 6.245520 5.857616 6.854955 0.972520 1.542025 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7666,.6258,.3089;1.5691,1.9166,.7835;3.0557,.4152,-.1202;1.4519,-.3015,1.3288;.8404,.4121,-.8585;.7407,-.5675,-1.2095;-.0667,.9004,-.8611;-3.5475,-.1671,-.201;-3.2457,1.3058,1.9166;2.5021,-2.3367,.7213;-1.3371,1.6682,-.9133;-1.8436,1.5406,-.0854;.588,-1.9565,-1.5873;-.2299,-2.3011,-1.1787;-1.0096,2.5936,-.9088;1.3385,-2.4108,-1.1499;-2.8076,.8169,1.2179;-2.2172,.1347,1.6474;-3.5093,-.7096,-1.0087;-3.1153,-.1248,-1.6632;2.7541,-2.7639,-.1033;3.4416,-2.1879,-.4504;-1.7687,-2.5656,-.2771;-2.1721,-3.4359,-.2992;-2.4504,-1.9273,-.6158;.0756,3.974,-.6646;.7031,3.5339,-.0775;.5784,4.1816,-1.455;-1.2407,-1.0739,2.0721;-.3182,-.7989,1.9955;-1.368,-1.7473,1.3822; 0.4857812 0.4239103 0.2927824 -24.65125 -24.64830 -24.63722 -19.16119 -19.16045 -19.15537 -19.15425 -19.15416 -19.15123 -19.14533 -19.14227 -19.14076 -6.86410 -1.20714 -1.16414 -1.15800 -1.06786 -1.05957 -1.05216 -1.04713 -1.04522 -1.04121 -1.03129 -1.02714 -1.02107 -0.59575 -0.59062 -0.58121 -0.57670 -0.56788 -0.56205 -0.56009 -0.55790 -0.55659 -0.55518 -0.53330 -0.50865 -0.50107 -0.46807 -0.45139 -0.44716 -0.43309 -0.42959 -0.42243 -0.42184 -0.41458 -0.41253 -0.40134 -0.39790 -0.38664 -0.38530 -0.37138 -0.36761 -0.36059 -0.35645 -0.35196 -0.34940 -0.34655 -0.34133 -0.34032 -0.33483 -0.02263 -0.00102 0.00578 0.01921 0.03432 0.04987 0.05564 0.07118 0.07697 0.08825 0.09249 0.09515 0.11062 0.11412 0.11929 0.12175 0.13109 0.13553 0.14203 0.14793 0.15175 0.15235 0.16010 0.16304 0.17681 0.18072 0.18293 0.19149 0.19482 0.19760 0.20198 0.20493 0.21114 0.22065 0.22345 0.22788 0.23683 0.23871 0.24212 0.24449 0.24574 0.25243 0.26263 0.26584 0.26774 0.27353 0.27539 0.28325 0.28627 0.29364 0.30383 0.30811 0.30918 0.31651 0.31903 0.33274 0.34136 0.35019 0.36080 0.36773 0.37738 0.38895 0.39827 0.40444 0.41691 0.42206 0.43839 0.44098 0.45701 0.46617 0.48027 0.48554 0.49623 0.50683 0.51591 0.51837 0.52490 0.53241 0.54637 0.55120 0.55679 0.56437 0.56569 0.58614 0.58996 0.60239 0.60664 0.61296 0.62599 0.63120 0.64590 0.65143 0.67073 0.70146 0.70623 0.79254 0.90724 0.92229 0.93013 0.93803 0.94608 0.95512 0.96481 0.97029 0.97695 0.98279 0.99715 1.00050 1.01030 1.01259 1.02740 1.03559 1.04234 1.04647 1.05367 1.05821 1.06271 1.08170 1.09248 1.09989 1.10361 1.12455 1.13475 1.14806 1.19523 1.22403 1.22880 1.23780 1.24692 1.27113 1.27491 1.28094 1.28985 1.30236 1.30496 1.32102 1.33152 1.34154 1.35049 1.35920 1.37226 1.37764 1.38773 1.39804 1.40492 1.41270 1.42049 1.42789 1.43796 1.44997 1.45910 1.46445 1.47292 1.47557 1.49011 1.49720 1.50775 1.52518 1.53130 1.53413 1.56361 1.56954 1.58097 1.59427 1.60961 1.62143 1.64608 1.66007 1.66419 1.67539 1.69650 1.70835 1.71531 1.72943 1.74796 1.76913 1.77582 1.80833 1.81938 1.86725 1.90476 1.95865 1.96829 1.99186 2.00100 2.02741 2.02779 2.07139 2.08303 2.10315 2.14160 2.16131 2.17479 2.18953 2.23765 2.25916 2.26782 2.28548 2.29640 2.30796 2.35498 2.36265 2.38012 2.40496 2.43698 2.46183 2.49538 2.53383 2.55777 2.59148 2.60007 2.61622 2.64256 2.64990 2.67345 2.70479 2.72755 2.74793 2.75417 2.77515 2.83603 2.84508 2.89928 2.91516 3.05067 3.05305 3.07613 3.08033 3.09623 3.09914 3.11235 3.12553 3.13127 3.14229 3.14484 3.15692 3.17476 3.19449 3.19882 3.21313 3.24860 3.26334 3.28096 3.28633 3.30181 3.30505 3.31023 3.32622 3.33034 3.34663 3.47282 3.60776 3.64614 3.66177 3.66941 3.69407 3.69862 3.72852 3.75461 3.77960 3.80554 3.80873 3.81874 3.83068 3.84228 3.84741 3.86713 3.87225 3.87406 3.89069 3.90198 3.91102 3.91974 3.92435 3.94697 3.95601 3.96652 3.98925 4.10330 4.26108 4.28018 4.40716 4.65131 4.67058 4.96876 4.97536 4.98811 4.99911 5.00525 5.01473 5.02684 5.05283 5.08926 5.34167 5.35834 5.37068 5.38030 5.38831 5.40312 5.43225 5.47942 5.58155 5.59199 5.60949 5.61678 5.64814 5.66595 5.67784 5.69118 5.70595 5.85440 6.32664 6.34720 6.39408 6.40750 6.42577 6.45214 6.48074 6.63319 6.65387 14.58197 49.85785 49.87402 49.88151 49.89126 49.89722 49.90447 49.93559 49.93912 49.96456 66.83918 66.84899 66.86307 1-A. -3.3584 -0.2782 -0.5828 3.4200 -82.3934 -75.3491 -83.3013 1.5994 -5.8973 -3.5780 -2.0455 4.9988 -2.9534 1.5994 -5.8973 -3.5780 0.3620 -11.1403 0.5455 -19.3421 1.5193 16.2656 -4.1831 27.6204 -16.0709 -19.5575 -2106.6719 -1784.9875 -643.9156 -96.9770 -114.8886 257.8910 -86.4263 3.6960 -5.9060 -600.7430 -404.7389 -364.9085 27.6038 -33.7207 -29.6978 0 0 0 0 0 0 0 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2041,-1.8038,-.257;-.1769,-1.9813,-1.5886;.2503,-2.9742,.4646;1.4902,-1.1708,-.2017;-.8025,-.8797,.3809;-.5276,-.5098,1.3135;-1.1966,-.1588,-.2178;-.924,3.4121,-.5338;.3465,2.9747,-2.823;2.2364,-1.6662,1.556;-1.8912,.8597,-1.1696;-1.2473,1.398,-1.6747;-.0108,-.018,2.6054;.2533,.9214,2.5384;-2.3324,.266,-1.8142;.8056,-.5383,2.7716;.047,2.6293,-1.9772;.8396,2.2623,-1.4969;-1.3664,3.356,.333;-2.0254,2.6606,.1995;2.2121,-1.626,2.5245;2.0611,-2.5352,2.8037;.6359,2.586,1.9349;.9232,3.276,2.5408;-.1451,2.9408,1.4345;-2.5418,-1.1963,-2.8232;-1.7752,-1.715,-2.5298;-3.2855,-1.8039,-2.8692;1.9138,1.6107,-.4142;1.8926,.6415,-.3803;1.679,1.9216,.4784; 0.000000 1.396384 0.000000 1.375748 2.320359 0.000000 1.434559 2.315120 2.287743 0.000000 1.507985 2.341701 2.345752 2.383432 0.000000 2.162415 3.272632 2.720123 2.608512 1.040256 0.000000 2.160911 2.498058 3.238194 2.871162 1.016551 1.707494 0.000000 5.343652 5.546066 6.569688 5.190504 4.389841 4.353276 3.595200 0.000000 5.425745 5.134138 6.797575 5.036268 5.142087 5.478698 4.357430 2.654353 0.000000 2.726928 3.976444 2.616575 1.972812 3.351759 3.005907 4.147784 6.335971 6.654741 0.000000 3.509600 3.344455 4.685689 4.061231 2.571892 3.146516 1.557474 2.802538 3.494872 5.553915 0.000000 3.790526 3.545809 5.092737 4.032658 3.100178 3.617584 2.132815 2.337177 2.518846 5.653581 0.979558 0.000000 3.380639 4.633779 3.659362 3.385607 2.513542 1.475824 3.065332 4.738545 6.208947 2.977895 4.307724 4.674710 0.000000 3.904274 5.063858 4.413265 3.662748 3.002245 2.039264 3.296262 4.126436 5.741814 3.404957 4.283827 4.497594 0.978122 0.000000 3.625356 3.122090 4.728949 4.390612 2.910644 3.693505 2.004807 3.677077 3.940984 5.997196 0.981206 1.574345 5.000368 5.104942 0.000000 3.337018 4.696704 3.400651 3.116018 2.901420 1.975960 3.617932 5.433522 6.622050 2.190160 4.975964 5.266245 0.982348 1.578115 5.614658 0.000000 4.757714 4.632288 6.115773 4.435700 4.312174 4.583951 3.523571 1.907624 0.961419 5.977317 2.745932 1.811792 5.292593 4.832141 3.357572 5.758510 0.000000 4.298222 4.364603 5.622831 3.726545 4.011821 4.177601 3.412358 2.315083 1.583955 5.167722 3.087297 2.265705 4.769929 4.292488 3.761319 5.105432 0.996702 0.000000 5.425732 5.796067 6.534792 5.379459 4.273369 4.075514 3.561788 0.974860 3.611080 6.300711 2.960543 2.806924 4.287791 3.662519 3.884856 5.082371 2.804158 3.067804 0.000000 5.010940 5.306671 6.082768 5.215348 3.749900 3.679085 2.968136 1.521745 3.854876 6.222843 2.266163 2.389989 4.125671 3.699578 3.143770 4.986294 3.005675 3.353293 0.967341 0.000000 3.435202 4.769871 3.147978 2.856717 3.773615 3.196639 4.614369 6.676140 7.296750 0.969607 6.054935 6.224584 2.744802 3.213544 6.561833 1.795097 6.562045 5.759786 6.513777 6.460398 0.000000 3.653933 4.960645 2.990489 3.349680 4.100118 3.608904 5.038780 7.444477 8.059698 1.530550 6.552323 6.817015 3.266312 3.909892 6.962426 2.358990 7.320221 6.557771 7.249761 7.104732 0.963070 0.000000 4.925540 5.825413 5.764241 4.405475 4.061392 3.365113 3.940306 3.034831 4.782449 4.559187 4.359343 4.241041 2.765593 1.811454 5.315001 3.238870 3.956396 3.453051 2.677367 3.177993 4.535731 5.386355 0.000000 5.843750 6.775061 6.620366 5.255207 4.991323 4.236014 4.888907 3.589403 5.403079 5.207697 5.246531 5.099792 3.424472 2.448045 6.214945 3.823147 4.647409 4.163888 3.181655 3.815032 5.068680 5.927460 0.962200 0.000000 5.049223 5.776435 6.007101 4.717726 4.017313 3.473926 3.666537 2.168610 4.285841 5.187605 3.763107 3.641670 3.184925 2.335657 4.742704 3.846624 3.431253 3.165919 1.696228 2.266979 5.253644 6.060488 0.993140 1.574015 0.000000 3.807181 2.780851 4.665483 4.809402 3.659451 4.651936 3.110345 5.394059 5.073445 6.498446 2.717541 3.118595 6.104441 6.406535 1.788927 6.552888 4.696031 5.015461 5.662787 4.927368 7.168190 7.391996 6.858798 7.796191 6.402196 0.000000 3.015173 1.873827 3.828160 4.047135 3.180567 4.216624 2.846423 5.567386 5.155699 5.726199 2.914273 3.271266 5.688897 6.062346 2.178792 6.012526 4.743272 4.870640 5.837694 5.163104 6.438410 6.620897 6.651744 7.609409 6.328505 0.971013 0.000000 4.358990 3.366674 4.998574 5.506703 4.193117 5.174477 3.754949 6.183606 6.002389 7.077606 3.453630 3.979146 6.624497 7.013674 2.511127 7.082189 5.617299 5.952583 6.368814 5.562021 7.703737 7.829578 7.597860 8.531496 7.134147 0.961418 1.550502 0.000000 3.821885 4.318891 4.955919 2.821574 3.769945 3.666327 3.583929 3.363363 3.181038 3.837229 3.951262 3.409749 3.933820 3.456907 4.668934 3.999492 2.639185 1.658590 3.790040 4.122633 4.381939 5.250301 2.846438 3.533639 3.070147 5.790971 5.398631 6.687245 0.000000 2.974145 3.552677 4.060061 1.864944 3.186952 3.170430 3.195300 3.953827 3.714925 3.032045 3.871333 3.479401 3.601744 3.359259 4.477468 3.536703 3.147587 2.232214 4.301023 4.445601 3.698885 4.500904 3.274212 4.051381 3.568287 5.385986 4.860645 6.243914 0.970072 0.000000 4.073711 4.790588 5.100087 3.171952 3.743637 3.387994 3.616930 3.165682 3.712602 3.787455 4.073049 3.670550 3.337954 2.697543 4.908053 3.474652 3.032175 2.173172 3.369469 3.787665 4.129964 5.041520 1.910682 2.580542 2.297867 6.199806 5.848614 7.052104 0.973914 1.556232 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7595,.6943,.1799;1.5309,1.9953,.6327;3.0356,.4904,-.292;1.4986,-.2392,1.2374;.7808,.4265,-.9357;.7117,-.5696,-1.2275;-.1317,.8667,-.8513;-3.4963,-.2037,-.1738;-3.2817,1.0545,2.1535;2.5483,-1.8459,.7808;-1.4792,1.6445,-.782;-1.9384,1.5207,.0744;.6694,-2.0148,-1.5233;-.1639,-2.4111,-1.1987;-1.1763,2.5773,-.8095;1.4015,-2.407,-.9988;-2.841,.666,1.3925;-2.1885,-.0093,1.7266;-3.3591,-.6279,-1.0407;-2.8998,.0544,-1.5497;2.7226,-2.603,.2007;3.6036,-2.4424,-.1536;-1.771,-2.6892,-.4105;-2.212,-3.5417,-.4778;-2.4137,-2.0003,-.7245;-.0795,3.9571,-.5037;.6673,3.4914,-.0933;.2957,4.5872,-1.1255;-1.0617,-1.2114,1.9166;-.1469,-.9082,1.8056;-1.2121,-1.8864,1.2308; 0.4898627 0.4365059 0.2945779 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= 1.42D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -1.32131568e+00 -1.09471298e-01 -2.29305357e-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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001815106 0.000216716 0.000591520 -0.005918264 0.001193959 -0.007689533 0.000889969 -0.005708635 0.005954055 0.006644721 0.006832368 0.003327653 -0.002193847 0.002061008 0.001129142 -0.000034946 -0.001523257 -0.003836909 0.002215491 -0.002807559 0.001423703 0.000346279 -0.000283600 -0.003302360 0.000541668 0.001290282 -0.002905369 0.001966305 0.000574338 -0.005005497 -0.001099852 0.002166666 0.000295474 0.000109235 0.001575984 -0.001240235 -0.001257145 0.000200063 0.001800300 0.000835346 0.001464102 0.000568883 -0.000716927 0.000298087 -0.001166205 0.001596710 -0.000154783 0.001315275 -0.002710343 0.000564678 0.001677724 0.001691593 0.000060747 -0.000761031 0.001165619 0.000553815 0.001693533 -0.003500836 -0.001676586 -0.000440926 -0.001655928 0.002162256 0.002423788 -0.001047853 -0.004188815 -0.000545305 0.000886264 -0.002592081 -0.001366709 0.001243222 0.002064499 0.002444388 -0.000642188 0.001608831 0.000337249 -0.000979902 0.003490681 -0.000015156 0.005495391 -0.002799897 0.000776918 -0.002891821 -0.002716830 0.000006875 0.000219075 0.001680962 -0.001061498 0.000652260 -0.005803709 0.000446381 -0.000034192 0.000195710 0.003123872 0.007689533 0.002525442 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99302078254 -1012.99302212839 -0.000001345844 -1012.99302212764 0.000000000744 -1012.99302214807 -0.000000020433 -1012.99302214855 -0.000000000470 -1012.99302214853 0.000000000015 -1012.99302214859 -0.000000000063 -1012.99302215 7 1.009879008549e+03 -4.576374239847e+03 1.466192992873e+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) PT26572.500S Thu Sep 29 23:54:38 2022 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.005891 -0.407211 -0.388136 -0.432684 -0.940727 0.519237 0.561869 0.340091 0.317096 0.269503 -0.838511 0.425116 -0.720187 0.383071 0.422028 0.387253 -0.796524 0.421483 -0.579715 0.275174 -0.513660 0.261808 -0.775967 0.306654 0.446889 -0.535728 0.290314 0.254398 -0.575775 0.295303 0.321646 -0.00000 -24.66177 -24.65807 -24.64429 -19.17285 -19.15697 -19.15198 -19.14915 -19.14613 -19.14459 -19.14450 -19.13809 -19.13540 -6.87629 -1.21358 -1.17358 -1.16496 -1.07425 -1.05222 -1.04635 -1.04014 -1.03747 -1.03201 -1.02661 -1.02162 -1.01834 -0.60304 -0.59950 -0.57650 -0.57378 -0.56883 -0.55931 -0.55797 -0.55305 -0.55102 -0.54776 -0.53217 -0.51413 -0.50593 -0.46192 -0.45209 -0.44515 -0.43605 -0.43173 -0.42433 -0.41746 -0.41415 -0.41241 -0.39989 -0.39597 -0.38899 -0.38556 -0.37997 -0.37325 -0.35587 -0.35331 -0.34929 -0.34302 -0.34179 -0.33986 -0.33352 -0.33318 -0.01831 0.00206 0.00945 0.02106 0.03930 0.05572 0.05754 0.06724 0.08121 0.08924 0.09462 0.10071 0.11149 0.11441 0.12350 0.12543 0.13551 0.13978 0.14331 0.14907 0.15762 0.15920 0.16690 0.16857 0.17759 0.18176 0.18875 0.19141 0.19941 0.20089 0.20321 0.20590 0.21137 0.22025 0.22914 0.23432 0.23629 0.23951 0.24173 0.24663 0.25113 0.25590 0.26002 0.26347 0.26592 0.26792 0.27903 0.28518 0.29149 0.29484 0.30154 0.30463 0.30850 0.31065 0.32080 0.32751 0.33475 0.34616 0.35402 0.35984 0.37641 0.38446 0.38816 0.40130 0.40688 0.41696 0.42771 0.44261 0.44966 0.47296 0.47960 0.48185 0.49436 0.50899 0.52165 0.52551 0.53769 0.53799 0.54693 0.55101 0.56421 0.56614 0.57661 0.58540 0.59519 0.59956 0.60537 0.60637 0.61953 0.64011 0.65195 0.65933 0.67163 0.69928 0.70411 0.78662 0.91231 0.92743 0.93292 0.93812 0.95111 0.95649 0.96704 0.97188 0.98453 0.98546 0.99482 1.00855 1.00939 1.01668 1.02883 1.03409 1.03966 1.05369 1.05597 1.06693 1.07754 1.08265 1.08968 1.09911 1.10232 1.12462 1.13987 1.14156 1.17455 1.22299 1.23666 1.24321 1.25793 1.25811 1.27863 1.28358 1.29433 1.30210 1.31644 1.32100 1.33282 1.34599 1.35913 1.36757 1.37543 1.38049 1.39223 1.39828 1.40823 1.41116 1.42660 1.43062 1.43156 1.44769 1.45500 1.46626 1.46954 1.48401 1.49327 1.50383 1.51403 1.52423 1.53616 1.54038 1.55398 1.56969 1.58206 1.59515 1.61097 1.63190 1.63855 1.65895 1.67108 1.68231 1.71156 1.71638 1.74061 1.74441 1.76342 1.76825 1.78569 1.79944 1.81357 1.86228 1.89654 1.95363 1.99084 1.99411 2.00878 2.03084 2.04563 2.06533 2.07448 2.11560 2.15391 2.16164 2.19431 2.22685 2.23765 2.24532 2.26767 2.29265 2.30356 2.31156 2.34605 2.36403 2.37112 2.38025 2.41748 2.44466 2.45255 2.48256 2.51562 2.54898 2.58864 2.62665 2.64552 2.65692 2.67188 2.69047 2.71521 2.73935 2.74311 2.75562 2.82711 2.84513 2.88652 2.89534 3.05802 3.05850 3.08347 3.08596 3.09662 3.10374 3.11244 3.12643 3.13351 3.14655 3.15038 3.16250 3.17294 3.19398 3.20633 3.21545 3.24862 3.26488 3.28305 3.28596 3.29688 3.30314 3.30461 3.31936 3.32516 3.36498 3.45666 3.62592 3.65986 3.67950 3.68947 3.69314 3.70846 3.72556 3.75016 3.77045 3.79734 3.80162 3.81320 3.82120 3.83616 3.84133 3.86979 3.87551 3.88063 3.88927 3.89657 3.91004 3.91538 3.92178 3.92699 3.95199 3.97409 3.98172 4.07957 4.23711 4.25980 4.38847 4.63781 4.66293 4.95536 4.97675 4.98434 4.99505 5.00000 5.00627 5.03848 5.05630 5.08694 5.33765 5.36111 5.37344 5.37831 5.38817 5.40774 5.43382 5.47204 5.53340 5.60810 5.60986 5.62793 5.63639 5.65514 5.67028 5.67059 5.70839 5.80463 6.32574 6.34087 6.40300 6.41317 6.41840 6.45608 6.50119 6.63543 6.67639 14.56050 49.85355 49.86626 49.88726 49.88950 49.89824 49.91078 49.92946 49.93773 49.95835 66.82964 66.83895 66.85570 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.962052 -0.393105 -0.352847 -0.426615 -0.891345 0.514543 0.553773 0.325254 0.327476 0.290433 -0.822084 0.398030 -0.711758 0.381804 0.422829 0.384671 -0.781377 0.411546 -0.574978 0.286624 -0.560803 0.263144 -0.774460 0.314900 0.434357 -0.587333 0.292824 0.279555 -0.591239 0.295179 0.328952 -0.00000 -1.01867013e+00 7.97004416e-02 -1.36743602e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5892 0.2026 -0.3476 2.6203 -79.2750 -68.8402 -84.5921 0.4899 -6.2737 -1.8400 -1.7059 8.7289 -7.0230 0.4899 -6.2737 -1.8400 17.0701 22.0324 9.9985 -11.4215 -18.4777 25.7103 -10.3689 26.5463 -34.7658 -11.5776 -1961.7203 -1488.5603 -600.0267 -133.3818 -126.1597 232.4762 -99.1833 -19.2433 6.7653 -549.3476 -399.7996 -387.4139 42.7665 -27.1002 -25.4523 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9930221 1.863E-9 2.251E-5 -2.4915516,0.5104101,1.9811415,5.1444076,5.2370503,-0.4076198 C01 [X(B1F3H18O9)] -0.4085088 0.9223906 -0.2122638 0.000011812 0.000016950 0.000076096 -0.000030221 -0.000001722 -0.000074522 -0.000008158 -0.000012886 0.000014435 -0.000004934 0.000020928 -0.000010674 -0.000012736 -0.000027094 -0.000037721 0.000029068 0.000007212 0.000035459 0.000024659 0.000001191 -0.000015849 0.000007075 0.000031236 0.000006725 -0.000006577 -0.000011833 -0.000011079 -0.000002793 -0.000023486 -0.000012356 -0.000025021 0.000019396 -0.000017200 -0.000007311 0.000010448 0.000012949 -0.000052415 0.000033134 0.000010122 0.000006701 -0.000032911 -0.000004998 0.000028760 -0.000027440 -0.000002281 0.000055759 -0.000015179 0.000010739 0.000004225 0.000006846 0.000000403 0.000003760 0.000009328 0.000009249 -0.000001667 -0.000029190 -0.000013369 0.000000322 0.000000692 0.000001271 -0.000020787 0.000057442 0.000044078 0.000011663 -0.000043038 -0.000021549 0.000002334 -0.000011100 0.000017552 -0.000012657 0.000016930 0.000001249 0.000016325 0.000011856 -0.000003019 -0.000029795 0.000004628 -0.000004527 0.000030207 -0.000003843 0.000008756 -0.000008925 0.000002615 -0.000007338 -0.000022825 -0.000001130 -0.000017792 0.000013761 -0.000018027 0.000005745 0.000000389 0.000008046 -0.000000554 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2041,-1.8038,-.257;-.1769,-1.9813,-1.5886;.2503,-2.9742,.4646;1.4902,-1.1708,-.2017;-.8025,-.8797,.3809;-.5276,-.5098,1.3135;-1.1966,-.1588,-.2178;-.924,3.4121,-.5338;.3465,2.9747,-2.823;2.2364,-1.6662,1.556;-1.8912,.8597,-1.1696;-1.2473,1.398,-1.6747;-.0108,-.018,2.6054;.2533,.9214,2.5384;-2.3324,.266,-1.8142;.8056,-.5383,2.7716;.047,2.6293,-1.9772;.8396,2.2623,-1.4969;-1.3664,3.356,.333;-2.0254,2.6606,.1995;2.2121,-1.626,2.5245;2.0611,-2.5352,2.8037;.6359,2.586,1.9349;.9232,3.276,2.5408;-.1451,2.9408,1.4345;-2.5418,-1.1963,-2.8232;-1.7752,-1.715,-2.5298;-3.2855,-1.8039,-2.8692;1.9138,1.6107,-.4142;1.8926,.6415,-.3803;1.679,1.9216,.4784; Gaussian 16 GINC-CIBELES2-040 LAMSABHI Optimization 9Agua-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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2041,-1.8038,-.257;-.1769,-1.9813,-1.5886;.2503,-2.9742,.4646;1.4902,-1.1708,-.2017;-.8025,-.8797,.3809;-.5276,-.5098,1.3135;-1.1966,-.1588,-.2178;-.924,3.4121,-.5338;.3465,2.9747,-2.823;2.2364,-1.6662,1.556;-1.8912,.8597,-1.1696;-1.2473,1.398,-1.6747;-.0108,-.018,2.6054;.2533,.9214,2.5384;-2.3324,.266,-1.8142;.8056,-.5383,2.7716;.047,2.6293,-1.9772;.8396,2.2623,-1.4969;-1.3664,3.356,.333;-2.0254,2.6606,.1995;2.2121,-1.626,2.5245;2.0611,-2.5352,2.8037;.6359,2.586,1.9349;.9232,3.276,2.5408;-.1451,2.9408,1.4345;-2.5418,-1.1963,-2.8232;-1.7752,-1.715,-2.5298;-3.2855,-1.8039,-2.8692;1.9138,1.6107,-.4142;1.8926,.6415,-.3803;1.679,1.9216,.4784; Optimization 9Agua-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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 14 15 16 17 18 19 19 21 23 23 23 26 26 29 29 2 3 4 5 6 7 13 11 17 19 17 21 12 15 17 14 16 23 26 21 18 29 20 25 22 24 25 31 27 28 30 31 1.3964 1.3757 1.4346 1.508 1.0403 1.0166 1.4758 1.5575 1.9076 0.9749 0.9614 0.9696 0.9796 0.9812 1.8118 0.9781 0.9823 1.8115 1.7889 1.7951 0.9967 1.6586 0.9673 1.6962 0.9631 0.9622 0.9931 1.9107 0.971 0.9614 0.9701 0.9739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 17 7 7 12 11 6 6 14 11 13 8 8 8 9 9 12 8 8 20 10 10 16 14 14 14 24 24 25 15 15 27 18 18 30 23 1 1 1 1 1 1 5 5 5 8 11 11 11 12 13 13 13 15 16 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 31 3 4 5 4 5 5 6 7 7 19 12 15 15 17 14 16 16 26 21 9 12 18 12 18 18 20 25 25 16 22 22 24 25 31 25 31 31 27 28 28 30 31 31 29 113.6536 109.7212 107.4037 108.97 108.781 108.1641 114.8786 116.3779 112.2267 151.6719 112.4181 101.9099 106.8204 158.3022 110.7702 105.223 107.2141 156.605 161.602 132.5876 77.8131 101.0243 127.8506 107.9667 103.7333 103.1666 105.3477 113.8373 100.4986 104.7324 114.1564 120.8147 109.2729 92.854 107.2066 124.5006 99.7569 100.0123 129.353 106.7107 113.6492 108.4654 106.3626 160.261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 13 17 19 5 5 13 17 19 6 7 14 18 25 6 7 14 18 25 13 11 23 29 23 13 11 23 29 23 8 2 4 2 1 8 2 4 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.0886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2529 167.8261 176.8018 170.7816 185.1347 175.2816 169.4546 192.8809 173.5283 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 19 19 19 17 17 7 15 7 12 11 11 11 6 6 6 16 16 16 6 14 11 11 13 13 22 8 8 9 9 12 12 8 8 8 20 20 20 14 24 25 15 18 30 1 1 1 1 1 1 5 5 5 5 5 5 5 5 8 8 8 8 8 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 26 29 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 19 19 12 12 15 15 17 17 17 23 23 23 23 23 23 16 16 26 26 21 21 21 29 29 29 29 29 29 23 23 23 23 23 23 31 31 31 27 31 31 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 12 18 20 25 17 17 26 26 8 9 18 24 25 31 24 25 31 21 21 27 28 10 22 10 30 31 30 31 30 31 14 24 31 14 24 31 29 29 29 28 23 23 -167.8895 -33.8304 68.6959 -157.2449 -49.5289 84.5303 -52.5581 61.0862 84.9525 -161.4032 106.5446 -7.9373 -27.8013 -142.2831 176.2053 45.3513 -56.4998 -56.7662 62.8777 -68.2823 -179.2558 -32.6584 85.4365 -32.9996 -168.1495 65.5469 173.0351 46.7427 -53.1623 -76.2752 157.4324 57.5274 12.5609 -105.4125 4.33 125.8223 15.4305 -96.0738 111.5043 112.0693 -3.0927 -105.7793 139.0587 33.8164 -81.3456 -114.1577 109.5576 -20.1925 -4.1778 -140.4625 89.7874 92.7258 -136.2313 -17.3888 136.4936 24.8546 -97.7476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00047 0.00057 0.00066 0.00089 0.00167 0.00223 0.00229 0.00277 0.00317 0.00327 0.00384 0.00521 0.00565 0.00608 0.00709 0.00874 0.00968 0.01029 0.01075 0.01167 0.01233 0.01289 0.01313 0.01455 0.01504 0.01536 0.01652 0.01799 0.01963 0.02076 0.02103 0.02192 0.02331 0.02376 0.02487 0.02724 0.02851 0.02943 0.03058 0.03097 0.03220 0.03572 0.03910 0.04268 0.04517 0.04844 0.05481 0.05761 0.05946 0.06420 0.06727 0.07108 0.07643 0.08363 0.08949 0.10289 0.10633 0.11889 0.14372 0.17348 0.19551 0.24221 0.26714 0.30624 0.31112 0.35621 0.36594 0.39978 0.40633 0.42594 0.45504 0.46316 0.46696 0.47026 0.48978 0.49860 0.49889 0.49964 0.50404 0.51816 0.53708 0.53973 0.54252 0.54304 0.54664 0.73722 Angle between quadratic step and forces= 74.70 degrees. 1 2 3 0.00147269 0.00000451 0.00000000 0.00000541 0.00000107 0.00000107 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.63878 2.59979 2.71092 2.84968 1.96580 1.92100 2.78890 2.94320 3.60489 1.84222 1.81682 1.83229 1.85110 1.85421 3.42379 1.84838 1.85637 3.42315 3.38058 3.39224 1.88349 3.13428 1.82801 3.20541 1.81994 1.81829 1.87676 3.61067 1.83495 1.81682 1.83317 1.84043 1.98363 1.91500 1.87455 1.90189 1.89859 1.88782 2.00501 2.03118 1.95873 2.64717 1.96207 1.77866 1.86437 2.76290 1.93331 1.83649 1.87124 2.73327 2.82049 2.31409 1.35809 1.76321 2.23141 1.88437 1.81049 1.80060 1.83866 1.98684 1.75403 1.82793 1.99241 2.10861 1.90717 1.62061 1.87111 2.17295 1.74109 1.74554 2.25764 1.86245 1.98355 1.89308 1.85638 2.79708 3.16059 3.11110 2.92912 3.08577 2.98070 3.23121 3.05924 2.95754 3.36641 3.02864 -2.93023 -0.59045 1.19897 -2.74444 -0.86444 1.47533 -0.91731 1.06616 1.48270 -2.81702 1.85955 -0.13853 -0.48522 -2.48331 3.07536 0.79153 -0.98611 -0.99076 1.09742 -1.19175 -3.12860 -0.57000 1.49115 -0.57595 -2.93476 1.14401 3.02003 0.81581 -0.92786 -1.33125 2.74771 1.00404 0.21923 -1.83980 0.07557 2.19601 0.26931 -1.67680 1.94612 1.95598 -0.05398 -1.84620 2.42703 0.59021 -1.41975 -1.99243 1.91214 -0.35243 -0.07292 -2.45153 1.56708 1.61837 -2.37768 -0.30349 2.38226 0.43379 -1.70602 0.00008 0.00002 0.00000 -0.00004 0.00005 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00005 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00003 0.00001 -0.00000 0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00003 0.00004 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -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 0.00032 0.00003 -0.00001 -0.00021 0.00034 -0.00007 -0.00052 0.00068 0.00361 -0.00015 0.00000 0.00004 0.00005 0.00007 -0.00063 -0.00005 0.00014 0.00082 -0.00107 -0.00051 -0.00009 0.00039 0.00008 0.00035 0.00008 0.00002 -0.00004 0.00113 0.00006 0.00000 0.00003 -0.00003 -0.00003 -0.00006 -0.00002 0.00013 0.00003 -0.00004 -0.00016 -0.00028 0.00031 -0.00418 0.00036 -0.00049 0.00010 0.00102 -0.00054 0.00011 0.00002 0.00163 -0.00039 0.00305 0.00023 -0.00084 -0.00177 0.00003 -0.00120 -0.00004 0.00110 -0.00018 0.00003 -0.00038 0.00135 0.00003 0.00030 0.00031 -0.00028 0.00104 -0.00163 -0.00026 -0.00002 0.00017 0.00132 0.00103 0.00006 -0.00033 0.00007 -0.00022 0.00038 -0.00041 0.00052 -0.00030 -0.00108 -0.00080 0.00009 0.00050 -0.00066 -0.00068 -0.00063 -0.00064 -0.00077 -0.00079 -0.00071 -0.00077 -0.00037 -0.00043 0.00002 0.00012 0.00020 0.00029 -0.00485 -0.00408 -0.00303 0.00421 0.00446 0.00074 0.00110 0.00063 0.00085 -0.00029 -0.00378 -0.00091 -0.00126 -0.00083 0.00073 -0.00127 -0.00084 0.00073 -0.00033 0.00023 -0.00009 -0.00013 0.00106 0.00097 0.00009 0.00112 -0.00019 0.00468 0.00337 0.00106 -0.00026 -0.00359 -0.00337 -0.00363 -0.00299 -0.00277 -0.00303 -0.00205 -0.00102 -0.00223 -0.00008 0.00346 0.00128 0.00032 0.00003 -0.00001 -0.00021 0.00034 -0.00007 -0.00052 0.00068 0.00360 -0.00015 0.00000 0.00004 0.00005 0.00007 -0.00062 -0.00005 0.00014 0.00082 -0.00107 -0.00051 -0.00009 0.00039 0.00008 0.00035 0.00008 0.00002 -0.00004 0.00113 0.00006 0.00000 0.00003 -0.00003 -0.00003 -0.00006 -0.00002 0.00013 0.00003 -0.00004 -0.00016 -0.00028 0.00031 -0.00417 0.00036 -0.00049 0.00010 0.00102 -0.00054 0.00011 0.00002 0.00163 -0.00039 0.00305 0.00024 -0.00085 -0.00177 0.00003 -0.00120 -0.00003 0.00109 -0.00018 0.00003 -0.00038 0.00135 0.00003 0.00030 0.00030 -0.00028 0.00104 -0.00163 -0.00026 -0.00002 0.00017 0.00132 0.00103 0.00005 -0.00033 0.00006 -0.00022 0.00038 -0.00041 0.00052 -0.00031 -0.00108 -0.00080 0.00009 0.00050 -0.00066 -0.00068 -0.00063 -0.00064 -0.00077 -0.00079 -0.00071 -0.00077 -0.00037 -0.00043 0.00002 0.00012 0.00020 0.00029 -0.00485 -0.00408 -0.00303 0.00421 0.00446 0.00074 0.00110 0.00063 0.00085 -0.00029 -0.00378 -0.00091 -0.00126 -0.00083 0.00073 -0.00127 -0.00084 0.00073 -0.00033 0.00023 -0.00009 -0.00013 0.00106 0.00097 0.00009 0.00113 -0.00018 0.00468 0.00337 0.00106 -0.00026 -0.00359 -0.00337 -0.00363 -0.00299 -0.00277 -0.00303 -0.00205 -0.00102 -0.00223 -0.00008 0.00346 0.00128 2.63910 2.59981 2.71091 2.84947 1.96614 1.92093 2.78838 2.94388 3.60849 1.84207 1.81682 1.83233 1.85115 1.85428 3.42317 1.84833 1.85651 3.42397 3.37952 3.39173 1.88340 3.13468 1.82809 3.20576 1.82001 1.81832 1.87673 3.61179 1.83501 1.81682 1.83320 1.84040 1.98360 1.91493 1.87453 1.90201 1.89862 1.88778 2.00485 2.03089 1.95903 2.64300 1.96243 1.77817 1.86446 2.76392 1.93276 1.83660 1.87126 2.73490 2.82009 2.31714 1.35833 1.76236 2.22964 1.88440 1.80929 1.80056 1.83976 1.98666 1.75406 1.82755 1.99376 2.10865 1.90747 1.62091 1.87083 2.17399 1.73946 1.74529 2.25762 1.86262 1.98487 1.89411 1.85643 2.79675 3.16066 3.11088 2.92950 3.08537 2.98122 3.23090 3.05816 2.95674 3.36650 3.02914 -2.93089 -0.59113 1.19834 -2.74508 -0.86522 1.47454 -0.91802 1.06539 1.48233 -2.81745 1.85958 -0.13841 -0.48503 -2.48302 3.07051 0.78745 -0.98914 -0.98655 1.10188 -1.19101 -3.12751 -0.56936 1.49200 -0.57624 -2.93854 1.14310 3.01877 0.81498 -0.92712 -1.33252 2.74688 1.00477 0.21890 -1.83956 0.07548 2.19588 0.27037 -1.67584 1.94620 1.95711 -0.05416 -1.84152 2.43040 0.59126 -1.42000 -1.99602 1.90877 -0.35606 -0.07590 -2.45430 1.56406 1.61632 -2.37870 -0.30572 2.38218 0.43725 -1.70474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000015 0.005959 0.001473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.164630e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.3430446114 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) -0.0338283351 0.000000 1.396384 0.000000 1.375748 2.320359 0.000000 1.434559 2.315120 2.287743 0.000000 1.507985 2.341701 2.345752 2.383432 0.000000 2.162415 3.272632 2.720123 2.608512 1.040256 0.000000 2.160911 2.498058 3.238194 2.871162 1.016551 1.707494 0.000000 5.343652 5.546066 6.569688 5.190504 4.389841 4.353276 3.595200 0.000000 5.425745 5.134138 6.797575 5.036268 5.142087 5.478698 4.357430 2.654353 0.000000 2.726928 3.976444 2.616575 1.972812 3.351759 3.005907 4.147784 6.335971 6.654741 0.000000 3.509600 3.344455 4.685689 4.061231 2.571892 3.146516 1.557474 2.802538 3.494872 5.553915 0.000000 3.790526 3.545809 5.092737 4.032658 3.100178 3.617584 2.132815 2.337177 2.518846 5.653581 0.979558 0.000000 3.380639 4.633779 3.659362 3.385607 2.513542 1.475824 3.065332 4.738545 6.208947 2.977895 4.307724 4.674710 0.000000 3.904274 5.063858 4.413265 3.662748 3.002245 2.039264 3.296262 4.126436 5.741814 3.404957 4.283827 4.497594 0.978122 0.000000 3.625356 3.122090 4.728949 4.390612 2.910644 3.693505 2.004807 3.677077 3.940984 5.997196 0.981206 1.574345 5.000368 5.104942 0.000000 3.337018 4.696704 3.400651 3.116018 2.901420 1.975960 3.617932 5.433522 6.622050 2.190160 4.975964 5.266245 0.982348 1.578115 5.614658 0.000000 4.757714 4.632288 6.115773 4.435700 4.312174 4.583951 3.523571 1.907624 0.961419 5.977317 2.745932 1.811792 5.292593 4.832141 3.357572 5.758510 0.000000 4.298222 4.364603 5.622831 3.726545 4.011821 4.177601 3.412358 2.315083 1.583955 5.167722 3.087297 2.265705 4.769929 4.292488 3.761319 5.105432 0.996702 0.000000 5.425732 5.796067 6.534792 5.379459 4.273369 4.075514 3.561788 0.974860 3.611080 6.300711 2.960543 2.806924 4.287791 3.662519 3.884856 5.082371 2.804158 3.067804 0.000000 5.010940 5.306671 6.082768 5.215348 3.749900 3.679085 2.968136 1.521745 3.854876 6.222843 2.266163 2.389989 4.125671 3.699578 3.143770 4.986294 3.005675 3.353293 0.967341 0.000000 3.435202 4.769871 3.147978 2.856717 3.773615 3.196639 4.614369 6.676140 7.296750 0.969607 6.054935 6.224584 2.744802 3.213544 6.561833 1.795097 6.562045 5.759786 6.513777 6.460398 0.000000 3.653933 4.960645 2.990489 3.349680 4.100118 3.608904 5.038780 7.444477 8.059698 1.530550 6.552323 6.817015 3.266312 3.909892 6.962426 2.358990 7.320221 6.557771 7.249761 7.104732 0.963070 0.000000 4.925540 5.825413 5.764241 4.405475 4.061392 3.365113 3.940306 3.034831 4.782449 4.559187 4.359343 4.241041 2.765593 1.811454 5.315001 3.238870 3.956396 3.453051 2.677367 3.177993 4.535731 5.386355 0.000000 5.843750 6.775061 6.620366 5.255207 4.991323 4.236014 4.888907 3.589403 5.403079 5.207697 5.246531 5.099792 3.424472 2.448045 6.214945 3.823147 4.647409 4.163888 3.181655 3.815032 5.068680 5.927460 0.962200 0.000000 5.049223 5.776435 6.007101 4.717726 4.017313 3.473926 3.666537 2.168610 4.285841 5.187605 3.763107 3.641670 3.184925 2.335657 4.742704 3.846624 3.431253 3.165919 1.696228 2.266979 5.253644 6.060488 0.993140 1.574015 0.000000 3.807181 2.780851 4.665483 4.809402 3.659451 4.651936 3.110345 5.394059 5.073445 6.498446 2.717541 3.118595 6.104441 6.406535 1.788927 6.552888 4.696031 5.015461 5.662787 4.927368 7.168190 7.391996 6.858798 7.796191 6.402196 0.000000 3.015173 1.873827 3.828160 4.047135 3.180567 4.216624 2.846423 5.567386 5.155699 5.726199 2.914273 3.271266 5.688897 6.062346 2.178792 6.012526 4.743272 4.870640 5.837694 5.163104 6.438410 6.620897 6.651744 7.609409 6.328505 0.971013 0.000000 4.358990 3.366674 4.998574 5.506703 4.193117 5.174477 3.754949 6.183606 6.002389 7.077606 3.453630 3.979146 6.624497 7.013674 2.511127 7.082189 5.617299 5.952583 6.368814 5.562021 7.703737 7.829578 7.597860 8.531496 7.134147 0.961418 1.550502 0.000000 3.821885 4.318891 4.955919 2.821574 3.769945 3.666327 3.583929 3.363363 3.181038 3.837229 3.951262 3.409749 3.933820 3.456907 4.668934 3.999492 2.639185 1.658590 3.790040 4.122633 4.381939 5.250301 2.846438 3.533639 3.070147 5.790971 5.398631 6.687245 0.000000 2.974145 3.552677 4.060061 1.864944 3.186952 3.170430 3.195300 3.953827 3.714925 3.032045 3.871333 3.479401 3.601744 3.359259 4.477468 3.536703 3.147587 2.232214 4.301023 4.445601 3.698885 4.500904 3.274212 4.051381 3.568287 5.385986 4.860645 6.243914 0.970072 0.000000 4.073711 4.790588 5.100087 3.171952 3.743637 3.387994 3.616930 3.165682 3.712602 3.787455 4.073049 3.670550 3.337954 2.697543 4.908053 3.474652 3.032175 2.173172 3.369469 3.787665 4.129964 5.041520 1.910682 2.580542 2.297867 6.199806 5.848614 7.052104 0.973914 1.556232 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7595,.6943,.1799;1.5309,1.9953,.6327;3.0356,.4904,-.292;1.4986,-.2392,1.2374;.7808,.4265,-.9357;.7117,-.5696,-1.2275;-.1317,.8667,-.8513;-3.4963,-.2037,-.1738;-3.2817,1.0545,2.1535;2.5483,-1.8459,.7808;-1.4792,1.6445,-.782;-1.9384,1.5207,.0744;.6694,-2.0148,-1.5233;-.1639,-2.4111,-1.1987;-1.1763,2.5773,-.8095;1.4015,-2.407,-.9988;-2.841,.666,1.3925;-2.1885,-.0093,1.7266;-3.3591,-.6279,-1.0407;-2.8998,.0544,-1.5497;2.7226,-2.603,.2007;3.6036,-2.4424,-.1536;-1.771,-2.6892,-.4105;-2.212,-3.5417,-.4778;-2.4137,-2.0003,-.7245;-.0795,3.9571,-.5037;.6673,3.4914,-.0933;.2957,4.5872,-1.1255;-1.0617,-1.2114,1.9166;-.1469,-.9082,1.8056;-1.2121,-1.8864,1.2308; 0.4898627 0.4365059 0.2945779 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= 1.42D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99302214854 -1012.99302215 1 1.009879014885e+03 -4.576374238723e+03 1.466192985412e+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= 850000000 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 81.10% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 4.49D+01 1.17D+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= 2.91D+00 2.38D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.08D-02 2.11D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.81D-04 1.41D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 3.09D-07 4.13D-05. 71 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.97D-10 1.17D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.18D-13 3.15D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.91D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 545 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.096 -2.208 99.884 -0.227 0.670 82.334 111.491 -1.763 114.092 -1.764 0.576 103.227 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9739S Fri Sep 30 00:15:03 2022 -24.66177 -24.65807 -24.64429 -19.17285 -19.15697 -19.15198 -19.14915 -19.14613 -19.14459 -19.14450 -19.13809 -19.13540 -6.87629 -1.21358 -1.17358 -1.16496 -1.07425 -1.05222 -1.04635 -1.04014 -1.03747 -1.03201 -1.02661 -1.02162 -1.01834 -0.60304 -0.59950 -0.57650 -0.57378 -0.56883 -0.55931 -0.55797 -0.55305 -0.55102 -0.54776 -0.53217 -0.51413 -0.50593 -0.46192 -0.45209 -0.44515 -0.43605 -0.43173 -0.42433 -0.41746 -0.41415 -0.41241 -0.39989 -0.39597 -0.38899 -0.38556 -0.37997 -0.37325 -0.35587 -0.35331 -0.34929 -0.34302 -0.34179 -0.33986 -0.33352 -0.33318 -0.01831 0.00206 0.00945 0.02106 0.03930 0.05572 0.05754 0.06724 0.08121 0.08924 0.09462 0.10071 0.11149 0.11441 0.12350 0.12543 0.13551 0.13978 0.14331 0.14907 0.15762 0.15920 0.16690 0.16857 0.17759 0.18176 0.18875 0.19141 0.19941 0.20089 0.20321 0.20590 0.21137 0.22025 0.22914 0.23432 0.23629 0.23951 0.24173 0.24663 0.25113 0.25590 0.26002 0.26347 0.26592 0.26792 0.27903 0.28518 0.29149 0.29484 0.30154 0.30463 0.30850 0.31065 0.32080 0.32751 0.33475 0.34616 0.35402 0.35984 0.37641 0.38446 0.38816 0.40130 0.40688 0.41696 0.42771 0.44261 0.44966 0.47296 0.47960 0.48185 0.49436 0.50899 0.52165 0.52551 0.53769 0.53799 0.54693 0.55101 0.56421 0.56614 0.57661 0.58540 0.59519 0.59956 0.60537 0.60637 0.61953 0.64011 0.65195 0.65933 0.67163 0.69928 0.70411 0.78662 0.91231 0.92743 0.93292 0.93812 0.95111 0.95649 0.96704 0.97188 0.98453 0.98546 0.99482 1.00855 1.00939 1.01668 1.02883 1.03409 1.03966 1.05369 1.05597 1.06693 1.07754 1.08265 1.08968 1.09911 1.10232 1.12462 1.13987 1.14156 1.17455 1.22299 1.23666 1.24321 1.25793 1.25811 1.27863 1.28358 1.29433 1.30210 1.31644 1.32100 1.33282 1.34599 1.35913 1.36757 1.37543 1.38049 1.39223 1.39828 1.40823 1.41116 1.42660 1.43062 1.43156 1.44769 1.45500 1.46626 1.46954 1.48401 1.49327 1.50383 1.51403 1.52423 1.53616 1.54038 1.55398 1.56969 1.58206 1.59515 1.61097 1.63190 1.63855 1.65895 1.67108 1.68231 1.71156 1.71638 1.74061 1.74441 1.76342 1.76825 1.78569 1.79944 1.81357 1.86228 1.89654 1.95363 1.99084 1.99411 2.00878 2.03084 2.04562 2.06533 2.07448 2.11560 2.15391 2.16164 2.19431 2.22685 2.23765 2.24532 2.26767 2.29265 2.30356 2.31156 2.34605 2.36403 2.37112 2.38025 2.41748 2.44466 2.45255 2.48256 2.51562 2.54898 2.58864 2.62665 2.64552 2.65692 2.67188 2.69047 2.71521 2.73935 2.74311 2.75562 2.82711 2.84513 2.88652 2.89534 3.05802 3.05850 3.08347 3.08596 3.09662 3.10374 3.11244 3.12643 3.13351 3.14655 3.15038 3.16250 3.17294 3.19398 3.20633 3.21545 3.24862 3.26488 3.28305 3.28596 3.29688 3.30314 3.30461 3.31936 3.32516 3.36498 3.45666 3.62592 3.65986 3.67950 3.68947 3.69314 3.70846 3.72556 3.75016 3.77045 3.79734 3.80162 3.81320 3.82120 3.83616 3.84133 3.86979 3.87551 3.88063 3.88927 3.89657 3.91004 3.91538 3.92178 3.92699 3.95199 3.97409 3.98172 4.07957 4.23711 4.25980 4.38847 4.63781 4.66293 4.95536 4.97675 4.98434 4.99505 5.00000 5.00627 5.03848 5.05630 5.08694 5.33765 5.36111 5.37344 5.37831 5.38817 5.40774 5.43382 5.47204 5.53340 5.60810 5.60986 5.62793 5.63639 5.65514 5.67028 5.67059 5.70839 5.80463 6.32574 6.34087 6.40300 6.41317 6.41840 6.45608 6.50119 6.63543 6.67639 14.56050 49.85355 49.86626 49.88726 49.88950 49.89824 49.91078 49.92946 49.93773 49.95835 66.82964 66.83895 66.85570 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.962052 -0.393105 -0.352847 -0.426615 -0.891345 0.514543 0.553773 0.325254 0.327476 0.290433 -0.822084 0.398030 -0.711758 0.381804 0.422829 0.384671 -0.781377 0.411546 -0.574978 0.286624 -0.560803 0.263144 -0.774461 0.314900 0.434357 -0.587333 0.292824 0.279555 -0.591239 0.295180 0.328952 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.962052 -0.393105 -0.352847 -0.426615 0.176971 -0.001225 0.054717 -0.042355 0.036900 -0.007226 -0.025204 -0.014954 0.032892 0.00000 -1.01867044e+00 7.97004766e-02 -1.36743580e-01 9.70958534e+01 -2.20761971e+00 9.98844877e+01 -2.27170407e-01 6.69561912e-01 8.23336545e+01 -2.6527 0.0004 0.0006 0.0009 1.2779 1.7749 28.6640 36.9779 46.2657 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 28.6535 36.9765 46.2653 59.2889 61.3071 64.9525 72.7775 85.0116 93.8608 101.5195 114.9619 131.5752 154.6521 165.5817 171.2040 184.8160 206.5849 211.4028 212.7636 220.9848 246.0165 263.0232 274.0329 283.5913 293.0321 308.0676 324.2889 337.2784 338.7457 352.3224 362.1209 398.3632 411.7041 475.1390 485.0276 487.9471 503.5028 517.7116 528.8654 549.7756 558.0737 570.6223 605.1391 655.0643 662.2103 726.7357 737.1924 742.9130 756.1788 828.5071 864.4856 890.2620 925.6557 979.5079 1023.0058 1069.5942 1097.8429 1120.1350 1180.2089 1355.8383 1624.2335 1639.2251 1645.5130 1648.9066 1670.3862 1677.6850 1693.5776 1712.0212 1780.6845 2443.3309 2842.1290 3192.1017 3274.9039 3481.0620 3503.5165 3541.5296 3562.3857 3639.8397 3646.5610 3710.8433 3732.0324 3749.3971 3799.1641 3875.9171 3876.0199 3886.1718 3895.3341 6.9763 5.5811 5.2539 5.2371 6.0866 7.8522 6.5969 7.0862 6.8789 7.0308 7.0709 4.2543 6.3970 5.4775 4.0194 4.7642 2.2521 1.5006 2.4262 2.2016 5.6663 4.2311 5.9404 3.6902 5.1679 3.9285 1.7447 1.2360 2.6353 1.2113 1.4670 1.2627 3.3837 1.0870 1.1977 3.8216 3.7251 5.6605 1.1169 1.1315 1.1212 1.2001 1.0846 1.0579 1.0560 1.0675 3.9380 1.2710 1.0589 1.0828 1.1283 1.1086 5.3359 1.0509 6.6936 1.0427 1.3985 1.7403 1.2949 1.2529 1.0817 1.0798 1.0795 1.0730 1.0738 1.0675 1.0686 1.0679 1.0582 1.1095 1.0705 1.0677 1.0663 1.0587 1.0494 1.0832 1.0735 1.0558 1.0559 1.0550 1.0615 1.0676 1.0689 1.0731 1.0673 1.0665 1.0735 0.0034 0.0045 0.0066 0.0108 0.0135 0.0195 0.0206 0.0302 0.0357 0.0427 0.0551 0.0434 0.0901 0.0885 0.0694 0.0959 0.0566 0.0395 0.0647 0.0633 0.2021 0.1725 0.2628 0.1749 0.2615 0.2197 0.1081 0.0828 0.1782 0.0886 0.1133 0.1181 0.3379 0.1446 0.1660 0.5361 0.5564 0.8939 0.1841 0.2015 0.2057 0.2302 0.2340 0.2675 0.2728 0.3322 1.2609 0.4133 0.3567 0.4379 0.4968 0.5177 2.6937 0.5940 4.1273 0.7028 0.9931 1.2865 1.0627 1.3570 1.6813 1.7095 1.7222 1.7188 1.7652 1.7702 1.8058 1.8441 1.9769 3.9027 5.0946 6.4101 6.7381 7.5586 7.5894 8.0045 8.0269 8.2414 8.2724 8.5591 8.7108 8.8426 9.0900 9.4984 9.4473 9.4893 9.5972 0.4254 5.6106 4.8609 4.5584 4.2648 0.7017 1.4179 0.3537 0.9354 0.7843 0.9038 12.2539 3.5843 21.6314 11.1287 2.2962 62.3195 79.4225 44.5425 72.1781 16.2016 4.8534 13.2615 22.6770 16.1291 69.4267 42.8452 34.9695 16.1598 115.7930 28.6858 60.3745 75.9089 42.2149 30.0934 11.4044 8.4971 16.2556 4.7143 31.7198 275.3723 138.8381 195.7270 13.4099 268.3450 333.0683 5.0436 26.8697 97.6767 97.9285 410.9818 147.6629 189.2019 120.6211 370.2385 97.5421 71.3156 242.6777 366.4426 85.6687 45.9482 117.6653 10.8510 142.3087 102.7663 33.2621 12.6293 9.7649 57.7905 2506.1099 1257.1399 534.0999 1869.0958 482.9148 322.5209 651.4351 729.4446 60.9446 678.2487 323.4785 274.4622 435.1530 151.7422 85.4730 96.5876 69.7592 115.7413 0.06 0.05 -0.08 0.17 0.10 -0.18 0.04 -0.09 -0.08 -0.00 0.15 -0.01 0.03 0.04 -0.05 0.04 0.03 -0.03 0.02 0.01 0.01 -0.04 -0.03 0.03 0.03 -0.15 0.11 -0.13 0.06 0.18 -0.01 -0.03 0.10 0.01 -0.08 0.10 0.05 0.02 0.03 0.00 0.04 -0.06 -0.05 -0.02 0.12 -0.02 0.01 0.13 0.00 -0.12 0.07 0.01 -0.13 0.02 -0.04 0.04 -0.01 -0.02 0.07 0.06 -0.21 -0.06 0.31 -0.12 -0.32 0.41 -0.02 0.01 -0.15 -0.02 0.01 -0.19 -0.03 0.03 -0.10 -0.12 0.02 0.11 -0.05 0.05 0.00 -0.23 0.09 0.11 0.06 -0.11 -0.09 0.04 -0.06 -0.10 0.06 -0.07 -0.12 0.02 -0.03 -0.05 0.12 0.00 -0.10 0.01 -0.14 -0.06 -0.02 0.03 -0.01 -0.01 -0.02 -0.03 -0.04 -0.02 0.00 0.01 0.02 -0.03 0.03 -0.02 -0.13 -0.18 0.03 -0.19 0.01 -0.01 -0.00 0.03 0.05 -0.04 -0.04 -0.00 -0.08 -0.04 -0.04 0.05 -0.01 -0.05 0.11 0.03 0.05 0.06 -0.00 -0.01 0.02 -0.11 0.01 -0.14 -0.10 0.07 -0.06 0.05 -0.09 -0.09 0.03 -0.13 -0.17 0.08 0.05 -0.06 0.01 0.25 -0.16 0.01 -0.05 0.16 0.02 -0.06 0.21 0.02 -0.08 0.07 -0.07 0.07 0.32 -0.03 0.04 0.21 -0.13 0.24 0.46 -0.05 0.13 0.05 -0.05 0.14 0.04 -0.03 0.08 0.10 -0.00 0.02 -0.03 -0.16 -0.04 0.06 0.02 0.19 -0.03 0.09 -0.09 -0.09 0.03 -0.02 -0.05 0.02 -0.02 -0.03 0.03 0.01 -0.10 0.05 0.02 -0.00 0.16 0.13 -0.09 -0.00 -0.03 -0.04 0.04 0.01 -0.14 0.06 -0.01 -0.14 -0.01 -0.03 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.11 -0.02 -0.05 -0.01 0.13 0.07 -0.07 0.12 0.07 -0.05 -0.01 -0.03 0.02 -0.04 -0.07 -0.06 -0.15 -0.18 0.10 -0.01 -0.58 0.26 0.01 -0.00 0.07 0.02 -0.01 0.10 0.00 -0.02 0.05 -0.10 0.06 0.16 -0.11 0.03 0.17 -0.07 0.17 0.30 0.08 0.06 0.00 0.09 0.02 -0.01 0.06 0.03 0.03 -0.03 -0.01 -0.01 -0.07 0.00 -0.07 -0.00 -0.01 0.06 -0.07 0.02 0.02 0.02 -0.07 -0.04 -0.01 -0.09 0.04 0.03 -0.03 -0.10 0.03 0.10 0.04 0.34 0.14 0.04 0.10 0.07 0.05 0.06 -0.00 -0.10 0.13 -0.02 -0.06 -0.02 -0.12 0.15 -0.04 -0.12 0.10 0.04 0.00 -0.10 -0.03 -0.10 0.17 0.23 0.07 0.02 0.15 -0.03 -0.01 -0.03 0.12 0.03 -0.01 0.11 0.03 0.18 0.12 0.01 0.06 0.36 -0.16 -0.16 -0.03 -0.08 -0.23 0.01 -0.13 -0.10 0.03 -0.05 -0.09 0.06 0.07 -0.08 0.06 0.04 -0.11 0.18 0.17 -0.00 -0.17 -0.04 0.00 -0.19 -0.08 -0.07 -0.13 -0.06 0.05 -0.03 -0.00 0.02 -0.03 -0.02 0.08 -0.05 0.10 -0.04 -0.03 -0.02 0.13 -0.03 -0.08 0.17 -0.03 -0.10 0.09 -0.11 -0.06 -0.22 0.03 0.08 0.06 0.26 0.05 -0.01 -0.05 0.00 -0.00 -0.22 -0.05 0.02 -0.18 -0.03 0.13 -0.01 -0.12 0.10 0.08 -0.09 -0.06 -0.20 -0.09 0.10 -0.03 -0.08 -0.06 0.11 0.06 -0.08 0.11 0.09 -0.17 0.07 0.07 -0.13 0.11 0.15 0.07 -0.01 -0.03 0.06 0.09 -0.01 0.07 0.23 -0.04 0.11 0.21 -0.01 0.01 0.19 0.00 -0.19 -0.15 0.04 -0.16 -0.10 0.03 -0.23 -0.03 0.13 -0.06 0.11 0.07 -0.06 0.12 0.08 -0.04 0.16 0.01 0.07 0.00 0.02 0.01 -0.02 0.05 0.03 0.12 -0.14 0.28 -0.02 0.06 -0.04 -0.09 0.14 -0.04 -0.10 0.17 -0.04 -0.08 0.15 -0.18 0.02 -0.09 -0.15 -0.07 0.03 0.23 0.00 0.00 -0.04 -0.07 0.07 -0.10 -0.02 0.04 -0.02 -0.10 0.19 -0.04 -0.11 0.12 -0.03 -0.07 0.05 -0.02 -0.11 0.19 -0.18 -0.03 -0.01 -0.08 0.05 -0.07 -0.13 0.09 -0.11 -0.05 0.11 -0.01 0.15 -0.02 0.02 0.10 -0.04 -0.11 -0.17 0.05 -0.08 -0.23 0.08 -0.01 -0.14 0.07 -0.10 -0.03 -0.08 0.02 -0.02 -0.06 0.02 -0.04 -0.09 -0.01 0.09 0.16 -0.22 0.11 0.10 -0.18 0.06 0.13 -0.19 -0.09 -0.06 -0.07 -0.13 -0.07 -0.06 -0.10 -0.01 -0.11 -0.03 -0.07 -0.07 -0.11 -0.09 -0.04 -0.04 -0.11 -0.04 -0.10 -0.10 0.00 0.08 0.07 -0.09 -0.09 0.00 0.12 0.05 -0.01 0.05 -0.05 0.04 0.13 -0.02 0.07 0.15 0.13 -0.10 0.00 0.14 -0.10 0.02 -0.01 0.02 0.10 0.14 -0.04 0.03 -0.06 0.03 0.12 -0.07 0.03 0.12 0.31 0.21 -0.12 0.42 0.31 0.12 0.09 -0.04 0.10 0.11 -0.06 0.14 0.10 0.10 -0.01 0.01 0.14 -0.04 0.20 0.16 -0.07 -0.04 0.03 0.01 -0.03 0.01 -0.02 -0.07 0.00 -0.03 -0.04 0.02 0.10 -0.04 0.02 0.09 -0.03 0.04 0.07 -0.07 -0.05 -0.00 -0.01 -0.04 0.01 -0.10 -0.08 -0.08 -0.02 -0.03 0.03 -0.13 -0.04 0.06 -0.05 -0.03 -0.01 -0.12 -0.01 0.02 0.01 -0.05 0.23 0.05 0.20 0.07 -0.01 0.01 0.11 -0.05 0.10 -0.04 -0.07 0.15 -0.04 0.17 -0.02 -0.06 0.17 -0.08 -0.13 0.02 0.08 -0.04 0.16 0.03 0.00 0.00 0.22 0.03 -0.00 0.18 -0.04 -0.08 -0.13 0.26 -0.24 -0.14 0.10 0.07 0.02 0.12 0.07 0.10 0.15 0.14 -0.11 -0.17 0.17 -0.12 -0.12 0.06 -0.12 -0.02 0.09 0.04 0.07 0.06 -0.02 0.06 0.14 0.07 0.13 -0.06 0.11 -0.22 -0.03 0.07 -0.15 -0.01 0.06 -0.19 0.01 -0.01 0.10 0.04 0.04 -0.02 -0.01 -0.06 0.04 0.09 0.09 0.20 -0.05 -0.09 0.18 -0.05 -0.07 0.08 -0.04 -0.06 0.11 0.06 -0.02 -0.04 0.20 0.20 0.07 -0.16 -0.06 -0.04 -0.05 -0.08 -0.07 -0.03 -0.00 -0.04 -0.10 0.00 -0.14 -0.09 -0.03 -0.14 -0.07 -0.08 -0.16 -0.10 -0.02 -0.17 0.10 0.15 0.03 0.09 0.11 -0.01 0.25 0.04 -0.04 0.38 0.08 0.13 -0.17 0.00 -0.13 -0.17 0.04 -0.12 0.03 -0.09 -0.02 -0.02 -0.07 -0.00 0.07 -0.05 -0.01 -0.20 -0.08 -0.02 -0.17 -0.03 -0.02 -0.23 0.06 0.09 0.06 0.07 -0.10 0.08 0.04 -0.06 0.07 0.03 -0.07 -0.06 -0.04 0.04 -0.00 -0.01 -0.00 -0.12 -0.09 -0.09 0.06 0.03 0.14 -0.16 -0.09 0.15 -0.07 -0.07 0.03 -0.14 -0.02 0.03 0.02 0.05 -0.08 0.08 -0.17 -0.14 -0.07 0.03 0.07 -0.06 0.07 -0.14 -0.05 0.03 -0.14 0.07 -0.02 -0.11 0.07 0.00 -0.09 -0.00 0.05 -0.08 0.06 0.01 -0.06 0.16 -0.14 -0.12 0.18 -0.10 -0.06 -0.18 0.03 -0.10 -0.31 0.01 -0.24 -0.01 0.06 0.04 -0.03 0.15 0.05 0.07 0.24 0.01 0.07 0.23 0.12 0.04 0.19 -0.04 0.05 -0.00 0.02 0.03 -0.04 0.02 0.08 0.02 0.06 0.16 -0.05 0.18 0.15 -0.00 0.20 0.18 0.04 0.08 0.01 -0.03 0.01 -0.16 -0.00 -0.15 0.05 0.05 0.12 0.03 0.06 0.10 0.06 -0.20 0.00 0.06 -0.18 -0.04 0.09 -0.14 -0.01 0.04 0.03 0.06 -0.20 -0.16 -0.02 -0.15 -0.03 -0.00 0.22 0.03 0.16 0.15 0.01 0.11 -0.00 -0.18 -0.18 -0.01 -0.14 -0.16 0.20 0.04 0.19 -0.02 -0.18 -0.15 -0.11 -0.09 -0.00 -0.07 -0.04 0.01 -0.07 -0.02 0.07 -0.14 -0.06 -0.04 -0.07 0.03 -0.05 -0.07 0.13 -0.01 0.01 0.01 -0.01 -0.02 0.02 0.11 -0.01 0.00 0.02 0.02 0.28 -0.02 0.06 0.28 -0.09 -0.05 0.14 -0.20 0.03 0.06 -0.03 0.02 0.10 0.00 0.07 0.06 -0.05 0.01 -0.02 -0.05 -0.04 -0.05 0.02 0.02 0.07 -0.05 0.04 -0.04 -0.05 0.02 -0.03 -0.04 0.00 -0.03 -0.06 0.01 -0.05 -0.02 -0.02 -0.00 -0.02 0.03 0.05 0.01 -0.38 0.20 0.17 0.04 -0.07 0.02 0.04 -0.07 0.02 -0.05 -0.02 -0.08 -0.05 -0.01 -0.07 0.07 -0.08 0.03 -0.06 0.03 -0.02 -0.00 0.01 0.01 -0.01 0.01 0.02 0.03 0.00 -0.02 0.07 0.00 0.02 -0.14 0.30 0.11 -0.17 0.61 0.16 -0.03 -0.02 0.03 -0.03 -0.02 0.05 -0.02 -0.02 0.02 0.12 -0.16 0.08 0.11 -0.18 0.07 0.12 -0.09 0.15 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.07 -0.05 -0.01 -0.04 -0.07 0.05 -0.04 -0.14 0.12 -0.18 -0.09 -0.05 0.00 0.06 -0.08 -0.03 0.04 -0.05 -0.00 0.04 -0.04 0.05 -0.01 0.00 0.10 -0.20 0.06 -0.10 -0.05 0.11 -0.01 -0.00 0.06 -0.00 -0.04 0.06 -0.04 0.05 0.07 -0.04 0.05 0.06 -0.05 0.01 0.06 -0.04 0.05 0.07 0.08 -0.12 -0.00 0.21 -0.05 -0.09 0.03 0.02 -0.02 0.03 0.03 0.00 -0.01 0.03 0.03 -0.07 0.25 -0.02 0.01 0.06 0.08 0.00 0.06 0.17 0.01 0.05 0.04 -0.05 0.02 -0.04 -0.06 0.05 -0.00 -0.05 -0.06 -0.12 0.30 0.22 -0.23 0.29 0.25 -0.32 0.25 0.15 -0.15 0.07 -0.06 0.02 0.10 -0.10 0.13 0.04 -0.07 -0.08 0.11 -0.17 -0.05 0.01 0.04 0.05 -0.01 0.06 0.00 0.02 0.06 0.08 -0.04 -0.01 -0.07 0.06 0.10 -0.03 -0.23 0.02 0.13 0.03 0.02 0.07 -0.00 0.00 0.05 0.02 0.05 -0.02 0.03 0.03 -0.03 -0.06 0.05 0.04 0.02 0.07 -0.00 0.04 0.07 -0.02 -0.00 0.03 -0.01 -0.05 -0.03 -0.06 -0.03 -0.05 -0.07 -0.03 0.10 0.08 -0.07 0.38 0.10 -0.01 -0.02 0.02 0.02 -0.04 0.02 -0.02 -0.05 -0.01 -0.23 0.24 -0.13 -0.23 0.32 -0.03 -0.19 -0.09 -0.44 -0.07 -0.05 0.04 -0.05 -0.09 0.06 -0.08 -0.03 0.02 -0.04 0.04 -0.00 -0.01 0.05 -0.00 -0.05 0.02 -0.01 -0.06 0.06 0.01 -0.05 0.05 0.01 0.01 0.09 -0.03 -0.10 0.01 0.08 -0.16 -0.04 -0.21 0.32 0.27 0.01 0.11 0.03 -0.07 0.07 -0.08 0.21 0.03 -0.15 0.19 0.06 -0.03 -0.09 0.10 -0.06 -0.07 0.05 -0.07 0.25 0.08 -0.00 -0.10 0.15 0.12 -0.01 0.08 0.04 -0.03 -0.10 -0.05 -0.19 -0.02 -0.07 -0.14 0.05 -0.04 0.00 0.12 -0.23 0.09 -0.04 -0.05 0.11 -0.02 -0.07 0.24 -0.04 -0.12 0.00 0.03 -0.05 0.04 0.03 -0.04 0.03 0.02 -0.30 -0.23 -0.03 0.00 -0.05 -0.02 -0.02 -0.04 -0.05 0.01 -0.05 0.02 0.01 0.02 0.03 0.01 0.02 0.00 0.01 -0.01 0.02 0.01 0.01 -0.01 0.02 0.02 0.02 0.06 -0.03 -0.01 0.02 -0.01 0.07 0.11 0.09 -0.04 -0.18 0.01 0.02 0.02 -0.01 -0.02 0.03 -0.07 -0.00 0.05 -0.06 0.07 -0.03 -0.11 0.10 -0.04 -0.05 -0.01 0.03 -0.08 0.08 -0.00 -0.11 -0.03 -0.08 -0.03 -0.02 -0.13 -0.12 0.05 0.07 0.10 0.04 0.04 0.05 0.03 -0.00 0.03 0.09 -0.08 0.13 -0.03 0.12 0.28 -0.10 0.14 0.51 -0.01 0.11 0.19 -0.02 -0.02 -0.02 -0.01 0.01 -0.02 -0.04 0.12 0.11 -0.13 -0.15 -0.24 -0.11 -0.19 -0.14 -0.14 -0.08 -0.32 0.02 0.00 0.02 0.02 -0.00 0.02 0.02 -0.01 0.03 -0.01 -0.02 -0.01 0.01 0.03 -0.01 0.01 0.06 -0.04 0.01 0.02 -0.01 -0.07 -0.00 -0.05 -0.02 -0.03 0.10 0.02 0.01 0.02 -0.06 0.02 -0.03 -0.03 0.07 -0.01 0.04 -0.02 -0.13 0.06 -0.06 -0.13 -0.09 0.02 -0.11 0.04 -0.01 -0.13 -0.04 0.00 0.08 -0.01 0.02 0.05 -0.04 0.04 -0.06 0.02 0.04 0.00 0.06 -0.00 0.05 0.10 -0.04 0.15 -0.09 -0.12 0.02 -0.13 -0.10 0.06 -0.07 -0.11 0.00 0.03 0.01 -0.06 0.12 0.07 -0.17 -0.13 0.64 0.49 0.07 0.03 0.05 0.06 0.03 -0.00 0.04 0.00 0.08 0.00 0.01 -0.00 -0.01 0.01 -0.01 0.01 0.03 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 0.01 -0.00 0.01 -0.06 -0.05 -0.06 0.07 0.05 0.05 -0.34 -0.35 0.23 -0.02 -0.01 0.02 -0.00 0.01 0.04 -0.01 0.00 0.05 -0.02 0.02 0.03 -0.04 -0.01 -0.02 -0.03 -0.04 0.05 0.02 0.03 0.04 -0.01 -0.00 0.02 -0.02 -0.05 -0.05 -0.00 -0.04 -0.02 -0.01 -0.10 -0.01 -0.20 0.60 -0.17 0.06 0.05 0.01 0.09 0.03 0.05 0.03 0.02 -0.01 0.03 0.01 -0.02 0.08 0.03 -0.10 -0.06 0.33 0.25 -0.02 -0.04 -0.03 -0.03 0.00 -0.03 -0.01 0.00 -0.07 -0.00 0.03 0.00 0.02 0.03 0.03 -0.02 0.04 -0.03 -0.02 0.03 -0.00 -0.02 0.05 0.01 0.00 0.08 -0.02 -0.04 0.04 0.00 0.14 0.10 0.09 -0.12 -0.09 -0.13 -0.27 -0.34 0.25 0.07 0.02 -0.01 0.04 -0.00 -0.03 -0.01 -0.02 -0.10 -0.01 -0.02 -0.13 0.10 0.03 0.05 -0.03 -0.06 -0.11 0.00 -0.04 -0.08 0.00 -0.01 -0.02 0.04 0.06 0.08 -0.02 0.02 -0.01 0.09 -0.12 0.06 -0.06 0.54 -0.01 -0.08 -0.06 -0.03 -0.13 -0.03 -0.04 -0.05 -0.02 0.01 -0.05 -0.07 0.01 -0.07 -0.04 0.09 -0.01 -0.34 -0.24 0.02 0.04 0.05 0.00 0.08 0.01 0.02 0.02 0.08 -0.02 -0.00 -0.01 -0.01 -0.00 0.02 -0.03 -0.01 -0.03 -0.00 -0.02 -0.00 -0.03 0.01 0.03 -0.03 0.02 0.02 -0.04 0.03 0.06 0.13 0.05 0.06 -0.06 -0.07 -0.16 0.11 0.12 -0.09 0.13 -0.01 0.11 0.10 0.02 0.10 -0.03 0.02 0.03 -0.03 0.03 0.04 0.08 0.00 0.04 -0.02 0.03 0.02 0.05 -0.02 -0.12 0.03 -0.02 -0.08 0.02 -0.01 0.07 -0.01 -0.05 -0.02 0.00 0.02 0.00 0.04 -0.18 0.00 0.01 0.03 -0.04 0.03 0.03 -0.10 0.00 0.04 -0.01 -0.05 -0.09 -0.07 0.13 0.03 -0.25 -0.33 0.59 0.45 -0.04 0.02 0.01 -0.03 0.01 0.03 -0.02 0.01 0.02 -0.03 0.01 -0.01 -0.01 0.01 0.02 -0.04 -0.01 -0.03 -0.02 0.00 0.00 -0.01 0.00 0.00 0.08 -0.03 0.03 -0.02 -0.01 -0.02 0.00 0.14 0.03 -0.07 -0.05 -0.02 -0.20 -0.09 -0.03 0.09 0.03 -0.03 0.06 0.02 -0.04 0.36 0.01 0.15 0.36 -0.09 -0.02 0.11 0.02 -0.00 0.33 0.09 0.28 -0.04 -0.02 -0.01 -0.03 -0.02 -0.01 -0.07 0.15 0.01 -0.05 0.13 -0.00 -0.22 0.02 -0.18 -0.26 0.13 -0.25 -0.04 -0.16 0.06 -0.12 -0.13 0.13 0.00 -0.15 0.04 -0.03 -0.05 -0.01 0.00 -0.00 -0.02 -0.09 0.00 0.01 0.03 0.00 0.02 0.01 0.04 -0.03 0.03 -0.02 0.05 0.02 -0.03 -0.01 -0.01 -0.01 -0.06 0.06 0.01 0.08 0.02 -0.03 -0.02 0.00 -0.01 -0.01 -0.05 -0.02 0.01 0.04 0.08 -0.02 0.17 0.10 -0.10 -0.31 -0.23 0.09 -0.00 0.01 0.00 0.05 0.30 0.01 0.02 0.31 -0.02 -0.04 -0.03 0.01 -0.02 -0.05 0.02 0.17 0.28 0.08 -0.02 -0.01 -0.01 -0.02 0.09 0.10 -0.03 0.08 0.07 -0.06 -0.03 -0.08 -0.22 -0.11 -0.32 0.00 0.01 0.01 0.02 -0.01 0.04 0.07 -0.00 0.01 0.06 -0.01 0.17 0.04 -0.04 -0.02 -0.12 -0.21 -0.02 -0.07 -0.16 -0.04 -0.21 -0.21 -0.07 0.04 -0.06 -0.02 0.03 -0.05 0.01 0.04 0.00 -0.08 -0.07 -0.01 -0.01 -0.06 -0.01 0.04 -0.11 -0.06 -0.11 -0.01 0.03 0.05 -0.01 0.03 0.01 -0.02 0.03 -0.01 -0.02 0.06 -0.04 -0.23 0.08 -0.08 0.13 0.24 0.20 0.09 0.00 0.01 0.32 -0.08 -0.15 0.25 -0.08 -0.19 -0.12 0.15 0.00 -0.10 0.16 0.08 0.28 -0.06 -0.13 -0.09 0.11 -0.08 -0.18 0.02 0.14 -0.19 0.01 0.09 -0.06 0.08 -0.05 0.03 0.07 0.01 0.07 -0.03 0.05 0.07 -0.06 0.05 0.12 -0.05 0.06 0.23 -0.10 -0.09 0.07 -0.10 0.10 -0.01 0.02 -0.00 0.00 0.08 0.05 -0.02 0.02 -0.01 0.08 -0.10 -0.04 0.06 -0.05 -0.06 0.11 -0.14 0.00 -0.02 0.05 0.02 0.10 0.03 0.13 -0.05 0.04 -0.06 -0.09 0.03 -0.03 -0.01 0.02 0.00 0.03 0.03 0.04 -0.05 -0.02 -0.03 0.32 0.01 -0.05 -0.32 -0.28 0.11 0.03 0.10 -0.11 0.11 -0.05 -0.08 0.10 0.01 -0.08 0.02 -0.16 0.00 -0.00 -0.14 -0.03 0.12 -0.05 -0.10 -0.01 -0.15 0.06 0.03 -0.01 0.17 0.02 0.00 0.21 0.06 -0.12 -0.03 -0.13 -0.22 -0.32 -0.04 0.02 -0.03 -0.04 -0.10 -0.08 -0.05 0.09 -0.07 -0.14 0.12 0.24 -0.05 0.08 -0.12 -0.01 0.03 -0.02 -0.03 0.11 0.11 0.02 0.04 0.03 -0.03 0.05 0.00 -0.03 0.06 0.02 -0.05 0.16 -0.11 -0.01 -0.05 -0.02 -0.15 -0.04 -0.11 -0.00 -0.09 -0.01 0.10 -0.00 0.06 0.03 0.01 -0.01 0.03 -0.01 -0.07 0.04 0.01 0.01 0.29 -0.03 -0.03 -0.29 -0.22 0.01 0.03 -0.09 0.11 0.05 -0.03 -0.01 0.06 0.03 -0.00 0.11 0.28 -0.01 0.10 0.23 -0.09 0.04 -0.03 -0.06 0.09 0.24 0.01 0.04 0.01 0.09 0.04 0.04 0.15 0.09 -0.17 -0.01 0.02 -0.27 -0.22 0.03 -0.02 0.02 0.03 0.04 0.03 -0.24 0.08 -0.01 -0.24 0.07 0.10 -0.24 0.07 -0.05 0.01 -0.00 0.01 -0.05 -0.09 0.02 0.09 -0.04 0.03 -0.03 0.03 0.01 -0.02 -0.02 0.01 -0.12 0.11 -0.05 -0.01 0.01 0.01 0.02 0.01 0.04 -0.02 -0.01 0.00 -0.03 0.01 -0.01 -0.00 0.02 -0.02 0.03 0.02 -0.02 -0.01 -0.01 0.00 -0.28 -0.17 -0.00 0.22 0.49 -0.05 0.04 0.03 -0.02 0.01 0.05 0.03 -0.04 0.04 0.00 0.06 -0.07 -0.02 0.03 -0.01 -0.04 0.04 0.04 0.05 0.01 -0.05 0.06 -0.17 0.13 -0.10 -0.15 0.17 -0.08 0.08 -0.14 0.05 0.21 -0.08 0.24 -0.02 0.01 -0.01 -0.05 -0.02 -0.09 -0.12 0.11 -0.01 -0.16 0.14 -0.10 -0.09 0.18 0.05 -0.01 -0.01 -0.00 0.04 0.03 -0.05 -0.09 0.00 -0.04 0.20 -0.16 0.03 0.18 -0.14 -0.05 0.14 -0.11 0.01 0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 0.00 -0.02 -0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.04 -0.04 -0.25 -0.17 0.00 0.59 0.35 0.15 -0.03 -0.01 0.00 0.04 0.09 -0.05 0.04 -0.07 -0.07 0.02 -0.01 -0.01 0.02 0.02 0.03 0.08 0.09 0.12 0.03 0.00 -0.01 0.01 -0.12 0.05 0.06 -0.11 -0.02 0.02 -0.05 -0.01 0.08 0.06 0.19 -0.00 0.00 -0.01 0.01 0.00 0.04 -0.04 0.02 0.00 0.01 0.02 -0.23 -0.01 0.05 -0.01 -0.01 -0.03 0.01 0.16 0.06 -0.18 -0.28 -0.03 -0.15 -0.07 0.08 -0.00 -0.07 0.05 -0.06 -0.11 0.00 0.08 -0.00 -0.00 -0.00 0.01 0.01 -0.03 0.01 0.01 0.02 -0.00 -0.03 -0.02 -0.02 0.00 0.02 -0.06 -0.00 0.04 -0.02 0.02 0.02 0.00 0.02 0.01 0.12 0.19 -0.03 -0.01 0.00 -0.01 -0.00 -0.02 -0.02 -0.00 -0.08 -0.02 -0.02 0.04 0.02 0.00 -0.11 -0.11 0.02 -0.02 0.07 -0.01 0.03 -0.00 -0.02 -0.01 -0.01 -0.02 0.01 0.04 0.01 0.01 0.01 0.00 0.01 0.00 0.01 -0.00 0.00 0.02 -0.01 0.03 0.02 -0.01 -0.07 -0.21 0.04 0.80 -0.03 -0.06 -0.07 0.01 0.00 0.02 0.14 0.06 -0.15 -0.19 -0.00 -0.11 0.00 -0.02 0.02 -0.00 0.05 0.14 0.08 0.18 -0.20 -0.02 0.00 -0.01 0.09 0.05 -0.09 0.02 0.09 0.06 -0.06 -0.10 -0.08 -0.10 -0.07 0.13 -0.06 -0.08 0.10 -0.09 -0.04 0.10 0.11 0.08 -0.02 -0.18 -0.09 -0.02 -0.29 -0.08 -0.01 0.02 -0.07 -0.02 -0.01 -0.02 -0.04 0.01 0.06 0.02 0.08 0.02 0.15 0.08 -0.08 -0.00 0.15 0.03 -0.19 -0.01 0.04 0.01 -0.03 0.04 0.03 0.01 -0.00 0.00 -0.09 -0.05 -0.14 0.01 0.00 -0.04 0.22 0.02 0.51 -0.03 0.02 0.03 0.04 0.02 -0.38 0.03 0.07 0.03 0.02 0.02 0.02 0.12 0.07 -0.10 -0.14 -0.00 -0.10 0.04 -0.02 -0.01 0.03 -0.04 -0.15 -0.04 -0.11 0.10 0.00 -0.01 -0.02 0.02 0.01 -0.02 0.01 0.02 0.00 -0.02 -0.01 -0.01 -0.02 -0.03 0.03 -0.03 -0.03 0.04 0.01 0.03 0.02 -0.17 -0.13 0.02 0.15 0.04 0.05 -0.10 -0.04 0.00 0.05 0.03 0.02 0.04 0.10 0.03 -0.00 0.02 0.01 0.03 -0.05 0.01 -0.09 0.06 -0.18 0.05 0.00 -0.07 -0.00 -0.03 -0.00 0.02 -0.03 -0.05 -0.01 -0.02 -0.00 0.14 0.05 0.21 0.00 0.00 -0.02 0.09 -0.00 0.20 -0.01 0.00 -0.02 -0.06 0.02 0.19 -0.02 -0.01 -0.03 -0.03 -0.00 -0.04 -0.37 -0.20 0.35 0.52 0.01 0.30 -0.01 0.01 0.01 -0.01 0.03 0.03 0.01 0.05 -0.04 0.02 0.00 -0.00 -0.03 -0.03 0.05 -0.01 -0.03 -0.04 0.01 0.06 0.05 0.05 0.01 -0.06 0.04 -0.00 -0.01 0.05 -0.01 -0.05 0.02 -0.00 0.01 -0.00 0.03 -0.02 -0.38 -0.11 -0.03 -0.03 0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.04 0.07 -0.10 0.18 -0.00 0.01 0.06 0.16 -0.05 -0.26 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.05 0.01 -0.02 0.01 0.01 -0.07 0.32 -0.02 0.72 0.00 -0.00 -0.02 -0.07 0.03 0.04 0.04 0.03 -0.04 0.00 -0.01 0.00 0.06 0.03 -0.07 -0.10 0.01 -0.05 0.00 -0.01 -0.00 -0.01 0.03 0.00 0.01 0.02 -0.03 -0.00 -0.01 0.00 0.02 -0.02 0.02 -0.00 0.03 -0.03 -0.05 0.01 0.01 0.03 -0.06 -0.00 0.03 -0.08 0.00 0.04 -0.07 0.00 -0.25 -0.32 0.09 -0.32 -0.39 -0.00 0.04 -0.01 0.03 0.01 0.02 -0.01 0.00 0.13 -0.00 -0.00 0.03 -0.00 -0.02 0.06 -0.02 0.10 -0.01 -0.05 -0.02 0.01 0.01 0.04 0.03 -0.01 0.05 0.02 -0.04 -0.03 -0.01 -0.02 0.35 0.12 0.49 0.01 -0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.09 -0.06 0.09 -0.08 -0.08 -0.04 0.00 -0.00 0.02 0.12 0.09 -0.10 -0.19 -0.03 -0.12 -0.00 -0.00 0.00 -0.00 0.02 0.06 0.03 0.05 -0.06 -0.01 0.05 0.02 -0.08 0.09 -0.06 -0.03 -0.12 0.09 0.15 -0.06 -0.06 -0.08 0.21 0.02 -0.06 0.28 0.00 -0.13 0.18 0.07 -0.22 -0.30 0.10 -0.26 -0.28 -0.00 -0.21 0.06 -0.14 0.05 -0.04 -0.04 0.01 0.02 -0.04 -0.01 -0.12 0.01 0.04 -0.14 0.07 0.03 -0.03 -0.08 0.05 -0.09 -0.05 0.02 0.01 0.01 0.03 0.02 0.00 -0.01 -0.01 -0.01 0.22 0.15 0.40 -0.01 0.00 -0.01 0.02 0.10 0.11 0.01 0.02 -0.01 0.05 0.00 -0.06 0.02 -0.01 -0.09 0.02 -0.00 0.02 0.05 0.04 0.01 -0.02 -0.04 -0.05 -0.01 0.01 0.01 0.03 -0.08 0.12 0.00 0.04 -0.04 -0.01 0.01 0.01 0.01 0.02 -0.00 -0.02 -0.00 0.00 0.01 -0.02 -0.00 0.01 -0.00 -0.00 0.05 -0.01 -0.02 0.00 -0.02 -0.02 0.14 0.17 -0.04 0.01 0.19 -0.10 -0.05 0.01 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 0.15 0.07 -0.02 0.01 0.01 -0.02 -0.06 0.01 -0.00 -0.02 0.00 -0.03 0.02 0.13 -0.01 0.02 0.01 0.33 -0.25 -0.04 0.00 0.00 -0.01 0.03 0.00 0.07 -0.02 0.03 -0.01 0.54 -0.27 0.03 -0.38 -0.30 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.02 -0.00 0.01 0.01 -0.01 0.00 0.00 0.02 0.04 -0.03 0.16 -0.16 -0.03 -0.02 0.02 0.04 -0.01 -0.02 -0.04 0.03 0.01 0.01 -0.03 0.04 0.00 0.01 -0.04 -0.02 0.02 -0.05 0.01 0.04 -0.08 0.14 -0.32 0.17 -0.23 0.30 -0.30 0.06 -0.04 0.08 0.01 0.01 0.00 0.06 -0.14 0.01 -0.01 -0.00 -0.01 0.02 -0.01 0.06 -0.07 0.03 0.07 0.02 0.06 0.01 0.01 -0.02 0.00 -0.02 0.15 0.36 0.00 0.00 -0.01 -0.24 0.28 0.13 -0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.00 0.02 0.04 -0.02 0.02 0.07 -0.05 -0.23 -0.00 0.00 -0.01 -0.04 -0.07 -0.02 0.05 0.02 0.04 0.02 -0.00 -0.00 0.03 -0.14 -0.24 -0.28 0.09 -0.03 0.11 0.06 -0.07 -0.13 -0.02 0.09 0.17 -0.11 -0.03 -0.06 0.14 -0.15 -0.06 -0.05 0.17 -0.05 -0.04 0.13 -0.03 0.02 0.15 0.13 -0.18 0.11 -0.16 0.25 -0.24 0.01 0.03 -0.04 -0.00 0.01 -0.01 0.00 -0.04 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 0.02 0.00 0.03 0.01 -0.00 -0.03 0.01 -0.02 0.00 -0.03 0.09 0.29 -0.01 0.01 -0.01 -0.04 0.11 0.10 0.00 -0.01 0.00 -0.02 -0.01 -0.04 0.00 0.01 0.01 0.12 -0.06 0.07 -0.03 -0.10 -0.16 0.00 -0.00 -0.00 0.02 0.07 0.05 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.06 0.03 -0.50 -0.34 0.04 0.03 -0.06 0.13 0.03 -0.00 0.20 0.07 -0.13 -0.09 0.02 0.08 -0.05 -0.10 0.13 -0.18 -0.02 0.21 -0.30 0.10 0.12 -0.26 -0.17 0.02 -0.08 0.03 0.03 0.04 -0.02 -0.22 0.24 -0.37 -0.03 0.03 0.02 0.01 0.03 0.04 -0.00 0.07 -0.00 -0.05 0.11 -0.06 0.12 -0.02 0.08 -0.04 -0.18 -0.13 0.00 -0.00 -0.01 0.05 0.05 0.01 0.00 -0.00 -0.01 -0.20 0.13 -0.01 0.02 -0.02 0.03 -0.05 0.13 -0.08 -0.00 -0.02 0.01 -0.12 0.04 0.07 0.08 0.04 -0.03 0.00 -0.03 -0.01 0.01 0.18 0.21 -0.00 0.01 0.03 -0.01 0.01 -0.00 0.04 -0.13 -0.01 -0.09 -0.03 0.06 0.11 0.01 0.18 -0.11 0.10 -0.12 -0.02 -0.00 -0.20 -0.16 -0.17 0.05 0.25 0.11 0.20 0.21 0.17 0.13 0.25 0.08 0.16 0.03 0.05 -0.02 0.01 -0.01 0.01 0.06 -0.01 0.05 -0.02 0.02 0.00 -0.06 0.04 -0.02 -0.00 -0.06 -0.00 -0.04 -0.01 -0.06 -0.19 0.06 -0.07 -0.07 -0.13 0.02 -0.00 -0.00 -0.00 0.06 0.05 -0.01 -0.01 0.00 0.00 0.05 -0.06 -0.03 -0.01 0.02 -0.01 0.00 -0.06 -0.00 0.02 -0.00 -0.01 -0.11 0.06 0.11 0.05 0.04 0.02 0.00 0.00 0.02 -0.04 -0.34 -0.29 0.06 -0.07 -0.01 0.02 0.01 0.01 0.03 -0.13 -0.28 -0.22 -0.07 0.15 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.00 -0.02 -0.03 -0.00 -0.01 0.01 -0.00 0.04 0.02 0.01 0.03 0.02 0.02 0.01 0.05 -0.17 0.08 -0.02 0.09 -0.06 -0.06 0.08 -0.12 0.00 0.00 -0.00 0.02 -0.09 -0.00 0.01 0.00 0.00 -0.01 0.04 0.00 -0.07 0.03 0.05 -0.01 -0.05 -0.02 0.00 0.00 0.00 -0.07 -0.03 0.06 0.02 -0.00 -0.01 -0.31 0.22 -0.00 0.00 -0.01 0.01 -0.01 0.02 -0.03 -0.03 -0.01 0.03 0.10 -0.05 -0.21 0.02 -0.03 -0.10 -0.00 0.00 0.00 -0.03 -0.12 -0.09 0.03 -0.00 0.02 -0.01 -0.01 -0.02 0.01 0.13 0.58 0.43 0.16 -0.28 0.01 -0.01 0.00 -0.01 -0.02 -0.03 0.02 0.01 -0.01 -0.02 -0.01 0.03 0.00 0.03 0.01 0.03 0.05 -0.02 -0.03 -0.04 0.08 0.05 -0.11 0.06 0.21 -0.14 0.21 -0.04 0.04 -0.07 -0.01 -0.01 0.00 -0.12 0.10 -0.04 0.00 -0.00 0.00 -0.01 0.07 0.06 0.21 -0.08 0.03 -0.00 -0.03 -0.01 -0.03 0.01 -0.01 0.16 0.07 -0.23 0.03 0.00 0.00 -0.31 0.18 -0.05 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.22 -0.12 0.09 -0.08 -0.15 -0.20 0.01 -0.02 -0.02 0.05 0.42 0.40 -0.05 0.04 0.01 0.01 0.00 0.02 0.06 -0.18 -0.00 -0.15 0.07 -0.02 0.01 -0.00 0.01 -0.01 -0.00 -0.03 0.00 0.00 -0.02 -0.01 -0.02 0.02 0.01 0.02 0.01 -0.01 0.03 0.02 0.02 0.04 -0.01 -0.02 0.05 -0.03 -0.16 0.20 -0.21 0.04 -0.02 0.05 -0.03 0.01 -0.01 0.06 -0.09 0.02 -0.00 -0.00 0.00 0.01 -0.05 -0.05 0.14 -0.03 0.14 -0.01 0.02 0.02 0.02 -0.01 0.01 -0.15 -0.06 0.23 -0.02 -0.00 -0.00 0.21 -0.11 0.05 -0.00 0.00 -0.00 0.01 -0.03 0.00 0.01 -0.01 0.01 -0.16 0.09 -0.11 0.08 0.12 0.14 0.01 -0.03 -0.03 0.04 0.51 0.50 -0.04 0.05 0.03 -0.00 -0.01 -0.02 -0.06 0.18 0.07 0.18 -0.01 -0.05 0.00 0.02 0.01 -0.01 0.05 0.02 -0.02 -0.03 0.00 0.02 -0.02 -0.03 0.01 -0.02 0.00 0.00 -0.02 -0.02 0.01 -0.03 -0.03 -0.02 -0.04 0.02 0.06 -0.08 0.08 0.33 -0.39 0.61 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.02 -0.00 0.01 0.04 0.03 -0.01 0.01 -0.02 0.21 0.16 0.00 0.01 -0.01 -0.06 -0.09 -0.10 0.02 -0.00 0.00 -0.17 0.10 -0.02 -0.01 0.04 -0.03 0.08 -0.14 0.14 -0.01 0.00 0.00 0.10 -0.05 -0.01 -0.03 -0.06 -0.08 0.00 -0.00 -0.00 0.01 0.03 0.03 -0.01 0.01 0.00 -0.00 -0.02 0.01 -0.11 0.29 -0.09 0.11 0.06 -0.09 -0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.02 0.00 0.01 0.00 0.02 0.02 -0.01 0.01 0.05 -0.06 -0.12 -0.03 -0.01 -0.02 -0.09 0.04 -0.14 0.18 -0.27 0.00 0.00 -0.01 0.04 -0.11 0.00 0.01 0.00 0.01 -0.05 0.06 -0.08 -0.06 0.03 0.07 -0.05 -0.13 -0.01 0.01 0.02 -0.00 -0.20 -0.22 -0.06 0.02 -0.00 0.00 -0.16 0.11 -0.00 0.01 -0.01 0.01 -0.01 0.02 -0.03 -0.01 0.01 -0.00 0.11 -0.05 0.08 -0.07 -0.07 -0.02 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.02 0.00 0.01 0.00 -0.03 0.02 -0.25 0.58 -0.45 0.11 -0.08 0.05 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.07 -0.01 -0.01 0.05 0.09 -0.08 -0.09 0.07 -0.04 -0.01 -0.09 0.04 0.08 0.05 -0.02 0.00 0.00 -0.01 -0.01 -0.20 -0.04 -0.02 -0.01 -0.02 0.27 -0.11 0.60 -0.12 0.05 0.17 0.35 0.27 -0.33 0.00 0.01 -0.00 -0.02 -0.04 -0.06 0.00 0.00 0.01 0.06 -0.05 -0.01 -0.01 -0.01 0.03 -0.12 0.04 -0.24 -0.01 0.00 -0.02 0.01 -0.01 0.04 -0.00 -0.02 -0.07 0.00 -0.00 -0.01 -0.01 0.01 0.03 0.01 0.01 0.02 0.00 -0.00 0.00 -0.01 0.03 0.00 0.00 0.04 -0.04 0.01 -0.00 0.02 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.03 0.01 -0.02 -0.05 -0.13 0.13 0.31 -0.09 0.09 0.12 0.17 -0.03 0.01 0.05 -0.05 -0.01 -0.01 0.02 0.09 0.51 0.14 -0.01 -0.00 -0.01 0.09 -0.04 0.21 0.20 -0.10 -0.49 0.12 0.06 -0.14 -0.01 -0.02 -0.00 -0.06 -0.05 0.04 -0.02 -0.00 -0.01 0.05 -0.02 0.02 -0.00 -0.00 0.01 -0.05 0.02 -0.11 -0.00 -0.00 0.01 -0.06 0.03 -0.03 0.07 0.02 -0.10 -0.00 0.00 0.02 0.04 0.00 -0.06 -0.06 -0.05 -0.07 -0.00 -0.01 0.00 -0.09 0.23 -0.07 0.09 0.01 -0.04 0.00 -0.00 0.02 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.41 0.21 -0.16 -0.04 -0.04 -0.02 -0.01 0.03 -0.04 -0.00 -0.00 0.00 0.03 0.11 0.04 -0.00 0.01 0.00 0.02 -0.09 -0.07 0.06 -0.03 -0.11 0.01 -0.00 -0.02 0.01 -0.01 -0.01 0.08 0.07 0.05 0.02 -0.01 0.02 -0.09 -0.01 -0.08 0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.01 -0.02 0.02 -0.06 0.03 -0.22 0.08 0.07 0.08 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 -0.02 0.03 -0.03 0.05 -0.13 -0.27 0.54 -0.47 0.06 0.04 -0.01 -0.04 0.18 0.06 0.19 -0.03 -0.07 -0.06 -0.13 0.15 -0.15 -0.04 -0.14 -0.15 -0.08 -0.09 -0.14 0.03 -0.20 -0.29 0.11 -0.11 -0.07 -0.01 -0.05 -0.05 0.05 -0.08 -0.01 -0.00 -0.00 0.56 0.04 0.31 0.01 0.01 -0.00 -0.01 0.03 0.00 0.02 -0.02 -0.21 -0.00 0.07 0.07 0.00 -0.00 -0.01 -0.11 -0.08 0.04 0.02 -0.01 0.01 -0.17 0.09 -0.04 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.09 -0.05 0.07 -0.09 -0.03 0.09 0.00 -0.00 0.01 0.02 0.01 -0.01 -0.02 -0.03 -0.03 0.01 0.02 -0.01 0.07 -0.15 0.04 -0.04 -0.05 0.07 -0.02 -0.01 -0.00 0.01 -0.05 -0.02 -0.04 0.01 0.02 0.01 0.04 -0.04 0.03 0.01 0.06 0.06 0.04 -0.01 0.05 0.09 -0.11 -0.29 0.11 -0.11 -0.08 0.00 -0.06 0.02 -0.04 0.05 -0.03 0.00 -0.00 0.60 0.04 0.34 0.01 -0.01 -0.01 -0.02 0.17 0.15 -0.05 0.00 -0.24 -0.01 -0.02 0.00 0.01 -0.00 -0.01 -0.14 -0.10 0.05 0.03 -0.01 0.00 -0.20 0.11 -0.04 -0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.02 0.07 -0.05 0.14 -0.09 -0.03 0.09 0.00 -0.01 0.01 0.04 0.08 0.04 -0.05 -0.03 -0.05 0.00 0.02 -0.01 0.08 -0.19 0.09 -0.00 -0.15 0.16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.22 0.04 -0.15 -0.14 -0.28 0.19 -0.30 0.06 -0.09 -0.12 0.10 -0.14 0.01 -0.02 0.03 0.00 0.00 0.00 -0.32 0.10 -0.16 0.01 -0.01 -0.01 -0.06 0.38 0.32 0.31 -0.08 0.10 -0.03 -0.07 -0.00 0.03 -0.02 0.01 -0.02 0.01 0.14 0.02 -0.00 0.00 -0.12 0.07 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.06 0.01 0.13 -0.04 0.03 0.16 -0.01 0.01 -0.01 -0.05 -0.12 -0.07 0.07 0.03 0.05 -0.00 0.00 -0.01 -0.00 0.01 0.03 0.06 -0.09 0.08 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.02 0.19 0.05 -0.23 -0.01 0.06 -0.17 0.25 -0.06 0.08 0.10 -0.09 0.11 -0.05 0.01 -0.04 -0.00 0.00 -0.00 0.18 -0.13 0.07 0.01 -0.02 -0.02 -0.13 0.53 0.30 -0.15 0.05 0.05 -0.15 -0.05 0.20 -0.02 0.01 -0.01 0.06 0.04 -0.10 -0.02 0.00 -0.01 0.16 -0.08 0.05 0.01 -0.00 -0.01 0.03 0.00 0.06 0.01 -0.03 0.00 -0.24 0.10 -0.01 0.16 0.09 -0.06 0.00 -0.00 -0.00 0.01 0.02 0.02 -0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.02 0.06 -0.04 -0.08 0.20 -0.18 0.02 -0.02 0.06 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 0.02 -0.01 0.10 0.02 0.05 -0.11 -0.15 -0.07 0.12 -0.02 0.03 0.06 -0.07 0.07 0.09 -0.04 0.09 -0.04 0.01 -0.02 0.34 -0.15 0.15 0.00 0.02 0.02 0.01 -0.08 -0.09 0.53 -0.15 0.35 0.03 -0.28 -0.27 -0.01 0.01 -0.01 -0.08 -0.09 -0.08 -0.01 -0.00 -0.00 0.10 -0.04 0.04 -0.01 0.01 0.00 -0.03 -0.02 -0.06 0.00 0.00 0.01 -0.01 0.01 -0.04 0.05 -0.01 -0.12 -0.02 0.02 -0.01 -0.09 -0.17 -0.09 0.13 0.03 0.09 0.01 0.00 0.01 0.01 -0.04 -0.01 -0.05 0.06 -0.04 0.03 -0.01 0.06 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.01 0.00 -0.10 0.06 -0.19 0.00 -0.05 0.02 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.19 0.11 -0.23 -0.02 -0.00 -0.01 0.08 -0.01 0.04 -0.02 -0.02 -0.02 0.04 -0.13 -0.00 0.30 -0.09 0.14 -0.02 0.62 0.50 0.00 0.00 -0.00 -0.06 -0.06 -0.01 -0.00 -0.00 0.00 0.02 -0.02 0.01 0.01 -0.02 -0.01 0.04 0.06 0.10 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.02 -0.02 -0.08 -0.01 0.01 -0.00 -0.04 -0.09 -0.05 0.07 0.01 0.04 0.00 0.01 -0.00 0.01 -0.02 0.01 -0.01 -0.02 0.03 0.18 -0.11 0.53 -0.01 -0.01 -0.04 -0.01 0.01 -0.03 0.00 0.07 -0.13 -0.13 -0.06 -0.12 -0.09 0.10 -0.20 -0.02 0.01 -0.23 -0.02 -0.01 -0.00 -0.02 0.02 -0.03 0.01 -0.01 0.01 0.06 -0.01 0.02 -0.16 -0.00 -0.11 0.02 0.04 0.03 -0.03 0.17 0.02 -0.44 0.12 -0.20 -0.02 -0.20 -0.15 0.01 -0.01 0.00 0.07 0.08 0.02 0.01 0.00 -0.00 -0.07 0.04 -0.02 -0.01 0.01 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.01 -0.01 0.04 -0.04 0.01 0.10 0.01 -0.02 0.00 0.06 0.19 0.14 -0.08 -0.01 -0.04 0.00 0.01 -0.01 -0.02 0.01 0.02 0.07 -0.08 0.06 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.06 0.00 -0.01 0.03 0.08 -0.13 0.15 -0.15 0.07 0.02 -0.01 0.02 -0.01 0.01 -0.02 -0.01 -0.01 -0.00 0.12 -0.01 0.07 -0.00 -0.01 0.00 0.03 -0.04 0.03 0.14 -0.05 0.07 0.06 0.07 -0.03 -0.02 -0.01 -0.00 0.39 0.39 0.01 0.00 0.00 -0.03 -0.10 0.11 0.03 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.02 0.03 -0.01 0.00 -0.25 0.08 0.65 -0.00 0.00 -0.00 -0.02 -0.04 -0.02 0.03 0.00 0.02 -0.01 -0.02 0.00 -0.07 0.14 -0.07 0.08 -0.01 -0.03 0.29 0.59 0.02 0.00 -0.21 -0.07 -0.10 -0.02 0.03 -0.03 -0.07 0.06 -0.07 -0.02 -0.05 0.07 -0.15 0.46 -0.16 -0.33 -0.06 0.03 -0.04 0.02 0.00 0.00 0.00 0.03 -0.05 0.09 0.02 0.01 -0.01 0.11 -0.11 0.02 -0.01 0.01 -0.02 0.03 -0.00 0.06 -0.08 0.03 0.02 -0.00 0.11 0.06 -0.01 0.00 -0.00 0.04 0.04 -0.00 0.00 -0.00 -0.01 -0.02 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.05 -0.04 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.05 0.02 0.14 -0.00 -0.01 0.00 -0.02 -0.02 -0.03 0.06 -0.02 0.02 -0.01 -0.00 0.00 0.02 -0.03 0.03 0.02 0.01 -0.02 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.04 -0.02 -0.07 0.15 0.22 -0.16 0.10 0.06 -0.04 0.05 0.00 0.00 0.00 0.01 0.00 -0.00 -0.07 -0.02 -0.05 -0.00 -0.00 0.00 0.01 -0.03 0.00 -0.08 0.03 0.01 0.04 0.04 -0.03 0.01 0.02 -0.00 -0.46 -0.46 -0.05 -0.00 -0.00 -0.02 -0.06 0.10 0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.17 0.07 0.49 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 -0.00 0.02 0.02 0.01 0.09 -0.21 -0.01 -0.19 0.18 -0.11 0.13 -0.07 -0.04 -0.01 0.03 0.01 -0.06 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.49 -0.16 0.51 0.20 0.37 0.15 0.01 -0.00 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.01 -0.01 -0.00 -0.04 0.06 -0.01 0.03 -0.01 -0.03 -0.06 0.31 0.18 0.20 -0.07 0.07 -0.09 -0.10 0.07 0.00 0.00 -0.00 -0.06 -0.06 -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 -0.01 -0.00 -0.04 0.01 0.02 0.03 0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.04 -0.02 0.02 0.01 0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.04 0.03 -0.01 0.19 -0.09 -0.09 -0.01 0.04 0.02 -0.08 0.01 0.03 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.14 0.13 -0.40 -0.10 -0.31 0.60 -0.00 0.01 -0.01 -0.00 -0.03 0.02 -0.01 0.01 -0.01 0.00 0.02 -0.02 0.26 -0.19 0.08 -0.01 0.01 0.02 0.03 -0.12 -0.07 -0.26 0.10 0.03 0.04 -0.01 -0.08 -0.01 0.00 -0.00 0.13 0.13 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.05 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 0.01 0.05 0.06 -0.04 0.01 -0.01 -0.00 -0.00 0.00 -0.02 0.04 -0.01 0.04 -0.03 0.01 -0.12 -0.00 0.07 0.01 -0.01 -0.01 0.04 -0.00 -0.02 0.01 0.01 -0.01 0.01 0.03 -0.04 -0.05 -0.18 0.52 -0.12 -0.34 0.57 0.02 -0.01 0.01 0.02 -0.04 0.03 -0.01 0.02 -0.03 0.00 0.02 -0.02 0.23 -0.17 0.07 0.00 -0.01 -0.02 -0.00 0.09 0.09 -0.19 0.08 0.05 -0.04 0.09 0.12 -0.01 0.00 -0.00 0.09 0.10 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 0.00 -0.00 -0.00 0.02 0.03 0.05 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.03 0.03 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.04 0.08 -0.03 -0.00 0.00 -0.01 -0.07 0.10 0.04 0.01 -0.02 -0.00 0.02 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.04 -0.01 -0.37 0.09 -0.49 0.29 0.37 0.54 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.04 -0.02 0.04 -0.01 -0.01 -0.01 0.07 0.02 0.03 0.01 -0.00 0.02 -0.05 0.08 -0.04 0.09 -0.03 0.08 0.03 -0.14 -0.11 -0.00 -0.00 -0.00 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 -0.01 0.00 0.00 0.01 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.01 -0.04 0.06 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.01 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 0.03 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.01 0.00 -0.01 0.01 -0.02 -0.01 0.01 0.00 0.01 0.00 -0.02 -0.07 -0.02 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 -0.07 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.07 -0.02 0.01 0.46 0.42 -0.39 0.60 -0.19 0.18 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.02 -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 0.00 -0.00 0.03 -0.01 0.02 -0.00 0.00 0.01 0.05 0.09 -0.03 -0.19 0.21 -0.21 0.46 0.18 -0.10 0.00 -0.00 -0.00 0.01 0.02 0.01 -0.00 -0.00 0.00 -0.03 0.04 -0.03 -0.01 0.01 0.02 0.04 0.04 -0.03 0.00 -0.01 0.04 0.14 -0.12 -0.44 -0.00 -0.01 -0.00 -0.00 0.06 0.08 -0.03 -0.04 -0.01 0.03 0.39 0.26 -0.00 -0.00 0.00 0.02 -0.01 0.00 0.03 0.02 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.02 0.03 -0.01 0.01 -0.02 0.01 0.02 0.03 -0.17 -0.19 0.23 0.05 -0.09 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 0.01 -0.02 -0.01 -0.00 -0.02 -0.10 -0.18 0.06 0.18 -0.21 0.21 0.44 0.17 -0.09 -0.00 0.01 0.01 -0.02 -0.09 -0.03 0.00 -0.00 0.00 -0.03 0.04 -0.04 0.05 -0.02 -0.10 0.03 0.02 -0.04 -0.00 0.01 -0.04 -0.14 0.12 0.44 0.01 0.02 0.01 0.01 -0.12 -0.16 -0.03 -0.03 -0.01 0.03 0.36 0.24 0.02 0.01 0.01 -0.15 0.09 -0.06 -0.16 -0.18 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.06 0.06 -0.06 -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 0.05 -0.00 -0.01 0.02 0.02 0.01 0.06 0.11 -0.04 0.11 -0.11 0.12 0.15 0.06 -0.03 0.00 -0.01 -0.01 -0.00 0.12 0.01 0.00 0.01 -0.01 0.07 -0.10 0.07 -0.05 0.02 0.12 -0.10 -0.08 0.06 -0.00 0.00 -0.02 -0.08 0.07 0.26 -0.01 -0.01 -0.00 0.01 0.06 0.09 -0.01 -0.01 -0.00 0.01 0.12 0.09 -0.05 -0.01 -0.02 0.42 -0.24 0.18 0.45 0.50 0.09 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.02 -0.00 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 0.00 0.00 0.01 -0.00 -0.00 -0.04 0.00 0.01 -0.02 0.00 0.01 -0.12 -0.28 0.12 0.01 -0.04 0.03 -0.12 -0.04 0.02 -0.01 0.03 0.02 -0.04 -0.38 -0.06 0.00 -0.00 0.00 -0.04 0.05 -0.02 0.17 -0.06 -0.35 0.04 0.03 -0.02 0.00 0.00 -0.00 -0.02 0.01 0.03 0.00 0.03 0.01 0.04 -0.20 -0.23 0.01 0.01 0.00 -0.01 -0.09 -0.06 -0.02 -0.01 -0.00 0.11 -0.06 0.04 0.14 0.15 0.02 0.00 0.00 0.00 -0.02 -0.03 0.02 -0.04 0.01 -0.02 -0.03 0.02 0.03 0.05 -0.29 -0.32 0.42 0.05 -0.13 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 0.05 -0.04 0.05 0.00 -0.00 -0.02 0.02 0.11 -0.05 0.10 -0.09 0.10 -0.08 -0.03 0.01 0.01 -0.03 -0.02 0.03 0.38 0.06 -0.00 -0.02 0.02 -0.18 0.20 -0.19 -0.17 0.06 0.34 0.23 0.21 -0.15 0.00 -0.00 -0.02 -0.09 0.07 0.25 -0.00 -0.01 -0.00 -0.01 0.06 0.07 0.01 0.00 0.00 -0.01 -0.06 -0.06 0.01 0.00 0.01 -0.07 0.04 -0.03 -0.05 -0.08 -0.06 -0.00 -0.00 -0.00 0.03 0.03 -0.02 0.05 -0.01 0.02 -0.03 0.01 0.02 0.04 -0.25 -0.27 0.38 0.03 -0.10 0.00 -0.00 -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 -0.06 -0.04 0.02 -0.02 -0.04 -0.02 0.08 0.15 -0.05 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.02 0.01 -0.04 -0.25 -0.05 -0.00 -0.04 0.03 -0.31 0.34 -0.34 0.10 -0.03 -0.22 0.38 0.32 -0.26 -0.00 0.00 0.00 0.02 -0.01 -0.03 -0.01 -0.02 -0.00 0.00 0.09 0.12 -0.00 -0.00 0.00 -0.01 0.00 -0.03 -0.01 -0.01 -0.00 0.09 -0.06 0.05 0.14 0.14 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.03 0.16 0.17 -0.24 -0.02 0.06 -0.00 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 -0.12 0.03 -0.03 -0.02 -0.06 -0.02 0.23 0.47 -0.19 0.08 -0.09 0.09 -0.01 -0.01 0.00 -0.00 0.02 0.02 -0.08 -0.30 -0.08 0.00 0.01 -0.01 0.09 -0.08 0.11 0.12 -0.04 -0.25 -0.12 -0.11 0.07 -0.00 0.00 -0.01 -0.04 0.07 0.18 -0.01 -0.05 -0.01 -0.04 0.32 0.38 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.09 0.06 -0.05 -0.11 -0.14 -0.04 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.02 0.00 -0.01 -0.01 0.01 0.01 0.02 -0.11 -0.12 0.18 0.01 -0.04 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.03 0.73 -0.16 0.15 0.21 0.51 0.25 0.02 0.05 -0.02 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.09 -0.02 -0.01 -0.00 -0.00 0.02 -0.09 -0.02 0.11 -0.04 -0.08 0.02 0.10 0.03 -0.00 0.00 -0.00 -0.00 0.01 0.03 0.00 -0.00 -0.00 -0.02 0.04 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.04 -0.03 -0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 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 0.01 -0.08 -0.02 0.07 0.92 0.32 -0.13 0.10 0.04 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 0.01 0.02 0.00 0.00 0.01 0.03 0.07 -0.02 0.01 0.01 0.00 -0.03 0.06 -0.04 -0.00 0.00 -0.00 0.01 -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 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.02 0.00 0.03 0.18 0.07 0.87 -0.41 -0.07 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.04 -0.01 -0.07 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.08 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.04 0.04 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.02 -0.01 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -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 -0.00 -0.00 -0.05 0.03 0.00 0.02 -0.03 -0.07 0.03 -0.03 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.01 0.04 0.01 -0.08 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.04 -0.04 0.02 -0.60 0.63 -0.33 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.02 0.00 0.20 -0.20 0.10 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.01 0.01 0.00 0.07 0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.05 0.02 0.00 -0.01 0.03 0.05 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.03 0.01 0.00 -0.00 -0.09 -0.04 0.03 0.01 0.04 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.20 0.21 -0.11 -0.00 -0.00 -0.00 0.01 0.03 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.04 0.02 -0.03 -0.07 -0.00 -0.61 0.64 -0.30 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.03 -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 0.01 0.07 0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.06 0.05 0.00 0.00 0.00 0.01 0.00 -0.02 -0.04 0.03 -0.03 -0.17 -0.07 0.05 -0.02 -0.05 0.00 0.73 -0.40 0.49 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 -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 -0.01 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 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.09 -0.05 -0.01 0.01 -0.04 -0.08 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.02 -0.22 -0.08 0.40 -0.00 0.00 -0.00 -0.02 -0.01 0.01 0.26 0.83 -0.05 0.04 -0.02 0.03 0.00 -0.00 -0.00 -0.02 0.02 -0.01 -0.00 0.00 0.01 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 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.06 -0.03 0.03 0.02 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 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.01 -0.00 0.04 -0.08 -0.18 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.03 0.04 -0.05 -0.40 -0.10 0.74 -0.01 -0.00 0.00 0.09 0.04 -0.03 -0.13 -0.44 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.06 0.06 -0.03 -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 -0.03 0.03 -0.01 0.00 -0.00 0.00 -0.06 0.03 -0.03 -0.01 -0.02 0.01 -0.00 0.00 0.00 0.01 0.01 -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 0.00 -0.04 -0.01 0.01 -0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 -0.01 -0.01 0.03 0.03 -0.00 -0.00 0.01 0.04 0.01 -0.08 -0.06 -0.02 0.01 0.81 0.39 -0.30 0.02 0.06 -0.00 0.12 -0.08 0.09 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.00 -0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.05 0.06 -0.03 -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 -0.04 -0.17 -0.16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 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 -0.12 0.28 0.63 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.07 -0.02 0.12 0.01 0.00 -0.00 -0.12 -0.06 0.05 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.08 0.08 -0.03 0.00 -0.02 -0.03 0.06 0.07 -0.09 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.07 -0.09 0.04 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 0.03 0.20 0.08 -0.01 -0.11 -0.43 -0.42 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.11 0.26 0.58 -0.01 0.01 0.03 -0.00 0.01 0.01 0.00 0.00 -0.01 -0.07 -0.02 0.13 -0.01 -0.00 0.00 0.14 0.06 -0.05 -0.00 -0.02 -0.00 0.03 -0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.03 0.06 0.07 -0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.03 -0.23 -0.09 0.01 0.12 0.48 0.46 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -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 0.01 -0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.01 -0.00 -0.01 -0.00 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.10 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 -0.00 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 -0.05 0.02 -0.02 0.72 -0.46 0.42 0.08 0.18 -0.18 0.00 0.00 0.00 -0.07 -0.02 0.01 -0.00 -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 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.16 0.59 0.48 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.06 -0.03 0.02 -0.00 -0.00 0.00 -0.07 0.03 -0.05 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.04 -0.02 0.22 0.02 -0.10 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.03 0.02 0.00 -0.51 -0.17 0.05 -0.02 -0.12 -0.13 -0.00 -0.00 0.00 -0.00 0.00 -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 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.11 0.41 0.33 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.03 0.01 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.03 -0.02 0.18 0.02 -0.08 0.00 -0.00 0.00 0.01 0.01 0.00 -0.02 0.02 -0.01 -0.00 0.00 -0.00 0.06 -0.04 0.04 0.01 0.02 -0.02 -0.05 -0.03 -0.01 0.72 0.24 -0.07 0.02 0.17 0.17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.09 -0.13 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 0.01 -0.04 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.04 0.04 0.46 0.67 -0.55 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.00 0.01 -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 0.02 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 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.22 -0.16 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 -0.01 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 -0.05 0.01 0.03 0.82 0.13 -0.34 -0.01 -0.02 -0.00 0.15 0.30 0.02 -0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.01 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 0.00 -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 0.01 -0.01 0.08 0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 -0.00 -0.01 -0.29 -0.05 0.12 -0.02 -0.05 -0.00 0.41 0.84 0.06 -0.05 0.02 -0.02 -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 -0.01 -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 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.47 0.41 0.77 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.03 -0.05 -0.03 0.03 -0.04 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -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 0.01 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 0.00 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 -0.01 -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 -0.01 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 0.02 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.05 0.05 -0.21 0.11 -0.09 0.36 0.64 -0.63 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 230.09960 3684.17741 4134.51760 6126.53363 0.99544 -0.09486 -0.0098 0.09481 0.99548 -0.00466 0.0102 0.00371 0.99994 asymmetric 1 0.02351 0.02095 0.01414 0.48986 0.43651 0.29458 635572.0 41.23 53.20 66.57 85.30 88.21 93.45 104.71 122.31 135.04 146.06 165.40 189.31 222.51 238.24 246.32 265.91 297.23 304.16 306.12 317.95 353.96 378.43 394.27 408.02 421.61 443.24 466.58 485.27 487.38 506.91 521.01 573.16 592.35 683.62 697.85 702.05 724.43 744.87 760.92 791.00 802.94 821.00 870.66 942.49 952.77 1045.61 1060.66 1068.89 1087.97 1192.04 1243.80 1280.89 1331.81 1409.29 1471.88 1538.91 1579.55 1611.62 1698.06 1950.75 2336.91 2358.48 2367.53 2372.41 2403.31 2413.81 2436.68 2463.22 2562.01 3515.41 4089.19 4592.72 4711.86 5008.47 5040.78 5095.47 5125.48 5236.92 5246.59 5339.08 5369.56 5394.55 5466.15 5576.58 5576.73 5591.33 5604.52 0.242077 0.267238 0.268182 0.187649 -1012.750946 -1012.725784 -1012.724840 -1012.805373 167.695 86.625 169.497 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.901 165.917 80.663 94.395 1 0.593 1.984 5.921 2 0.594 1.982 5.415 3 0.595 1.979 4.971 4 0.597 1.974 4.481 5 0.597 1.973 4.415 6 0.597 1.971 4.301 7 0.599 1.967 4.077 8 0.601 1.960 3.772 9 0.603 1.954 3.578 10 0.604 1.948 3.425 11 0.608 1.937 3.183 12 0.612 1.922 2.923 13 0.620 1.897 2.614 14 0.624 1.885 2.485 15 0.626 1.878 2.422 16 0.631 1.861 2.279 17 0.641 1.830 2.074 18 0.643 1.823 2.032 19 0.644 1.821 2.020 20 0.648 1.809 1.951 21 0.660 1.769 1.759 22 0.670 1.741 1.642 23 0.676 1.721 1.571 24 0.682 1.704 1.512 25 0.688 1.687 1.456 26 0.698 1.658 1.373 27 0.709 1.627 1.288 28 0.718 1.601 1.225 29 0.719 1.598 1.218 30 0.729 1.570 1.156 31 0.736 1.550 1.113 32 0.765 1.474 0.969 33 0.776 1.445 0.921 34 0.832 1.305 0.723 35 0.841 1.283 0.697 36 0.844 1.277 0.689 37 0.859 1.242 0.649 38 0.873 1.211 0.615 39 0.884 1.186 0.590 40 0.905 1.140 0.545 41 0.914 1.122 0.528 42 0.927 1.095 0.503 43 0.964 1.021 0.441 0.487136e-86 -86.312349 -198.741529 0.108406e+26 25.035055 57.645345 0.228503e+11 10.358892 23.852230 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.345809e+07 6.538836 15.056226 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5892 0.2026 -0.3476 2.6203 -79.2750 -68.8402 -84.5921 0.4899 -6.2737 -1.8400 -1.7059 8.7289 -7.0230 0.4899 -6.2737 -1.8400 17.0701 22.0324 9.9985 -11.4215 -18.4777 25.7103 -10.3689 26.5463 -34.7658 -11.5776 -1961.7202 -1488.5602 -600.0266 -133.3818 -126.1597 232.4762 -99.1833 -19.2433 6.7653 -549.3475 -399.7995 -387.4138 42.7665 -27.1002 -25.4523 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9930221 9.023E-10 2.252E-5 0.2420766 0.2672382 -1012.7257839 -1012.7248397 -1012.8053734 -2.4915517,0.5104094,1.9811423,5.1444072,5.2370504,-0.4076196 C01 [X(B1F3H18O9)] -0.4085088 0.9223909 -0.2122639 1.800607 -0.0607617 0.1246107 -0.0263333 2.0052332 0.0586382 0.1712175 0.0621349 1.8482501 -0.6136785 0.0138212 -0.2570729 -0.002364 -0.5122292 -0.1021709 -0.3078985 -0.1280894 -1.0764396 -0.4708737 0.0291878 -0.0507526 0.0410657 -0.9748882 0.2317357 -0.0677647 0.2558027 -0.6089036 -0.9674335 -0.2336561 -0.1040066 -0.2250356 -0.7690366 0.009967 -0.0735252 0.0122764 -0.5739256 -0.8549785 0.2989886 -0.2042347 0.2651395 -1.0004729 -0.0865906 -0.2320733 -0.1107246 -1.2719938 0.3890678 0.1597528 0.3358542 0.1650034 0.3761436 0.3658678 0.3249873 0.3570002 1.240273 0.4904999 -0.2781248 0.3051435 -0.3022132 0.7126495 -0.4413302 0.3315815 -0.4466825 0.6513173 0.3635939 -0.0733913 -0.1691922 -0.0566829 0.3410219 0.0154075 -0.140669 0.0470305 0.4637046 0.2356173 -0.022688 0.0730222 0.0081946 0.3296288 0.0004465 0.0236398 0.0107301 0.2653749 0.3781449 -0.0422195 0.0835953 -0.0412193 0.2558226 -0.0912755 0.1050314 -0.0675496 0.4471529 -0.809742 -0.0872268 -0.2134377 -0.0482009 -1.0944744 0.0702267 -0.1822722 0.0653357 -0.750263 0.493388 0.2574023 -0.0786301 0.224582 0.53914 -0.0843965 -0.0731968 -0.0846269 0.2550477 -0.6619308 0.090839 -0.1529855 0.0944441 -0.9504906 -0.0933487 -0.1437667 -0.0939159 -1.0135956 0.2233667 0.0524398 -0.0358936 0.0519955 0.7757858 -0.0855919 -0.0302104 -0.0989134 0.3181402 0.3813046 0.1296529 0.159654 0.1413645 0.6198172 0.2567913 0.1425758 0.2343851 0.4152095 0.5428094 -0.3048812 0.030134 -0.3089182 0.5116733 -0.0423685 0.0048346 -0.0131418 0.3312907 -0.7929552 0.0435876 -0.1686568 0.0253656 -0.8144242 0.0834408 -0.1078437 0.0735705 -0.7878362 0.5556652 -0.2156351 0.3510171 -0.2028976 0.4156118 -0.2010689 0.334234 -0.1964248 0.5697914 -0.7717658 0.14313 -0.0638232 0.1273523 -0.6298035 0.0507676 -0.045177 0.0497532 -0.7339393 0.3238758 -0.0274101 -0.0099755 -0.0390069 0.3740496 0.0514105 -0.0419554 0.0361067 0.2825803 -0.7870814 0.198595 -0.0838347 0.1883104 -0.5286465 0.0883006 -0.0514894 0.0810348 -0.6259766 0.3383789 -0.0371852 0.0371552 -0.0266785 0.2102553 -0.0167864 0.0277531 -0.0668455 0.3229384 -0.7936773 0.0110238 -0.1102143 0.0566819 -0.7059301 0.1069172 -0.0814608 0.1111069 -0.8342443 0.3011829 0.0469999 0.0107498 0.0048949 0.2216303 -0.041642 -0.0129063 -0.0096023 0.3011616 0.6537476 -0.1260127 0.3429082 -0.1103592 0.2601901 -0.1114121 0.323851 -0.118178 0.5843012 -0.6641785 -0.0001171 -0.1211723 -0.001309 -0.5756557 -0.1443945 -0.1364847 -0.1665901 -0.7769057 0.5066431 -0.0421901 0.1703596 -0.0382408 0.2383768 0.0032203 0.1345779 0.0303358 0.4311699 0.2997784 -0.0113321 0.0146793 -0.063855 0.1973576 -0.001019 0.0198742 0.0223179 0.3527188 -0.7873917 0.0910039 -0.0985912 0.0931891 -0.7304563 -0.0050088 -0.09851 -0.0184878 -0.7424327 0.3328553 0.043332 -0.0104572 0.0607529 0.5728978 -0.0157883 -0.0147762 0.0335186 0.2439532 0.3651602 -0.0469249 -0.1059521 -0.055022 0.3292228 0.1710551 -0.1021779 0.1373327 0.4720804 88.1237047|-1.3848091|95.9443843|8.5828237|-0.1289364|95.2459066 0.000011826 0.000016972 0.000076075 -0.000030221 -0.000001723 -0.000074525 -0.000008158 -0.000012912 0.000014450 -0.000004936 0.000020926 -0.000010673 -0.000012749 -0.000027131 -0.000037721 0.000029085 0.000007234 0.000035498 0.000024645 0.000001224 -0.000015876 0.000007081 0.000031236 0.000006720 -0.000006575 -0.000011830 -0.000011087 -0.000002800 -0.000023484 -0.000012374 -0.000025007 0.000019386 -0.000017209 -0.000007324 0.000010440 0.000012957 -0.000052415 0.000033131 0.000010111 0.000006700 -0.000032914 -0.000004998 0.000028765 -0.000027429 -0.000002273 0.000055755 -0.000015176 0.000010738 0.000004208 0.000006853 0.000000399 0.000003776 0.000009318 0.000009267 -0.000001664 -0.000029184 -0.000013360 0.000000320 0.000000686 0.000001271 -0.000020777 0.000057449 0.000044092 0.000011661 -0.000043046 -0.000021545 0.000002357 -0.000011118 0.000017563 -0.000012649 0.000016940 0.000001261 0.000016292 0.000011862 -0.000003048 -0.000029800 0.000004627 -0.000004526 0.000030207 -0.000003845 0.000008754 -0.000008922 0.000002616 -0.000007339 -0.000022825 -0.000001125 -0.000017802 0.000013760 -0.000018030 0.000005746 0.000000386 0.000008048 -0.000000548 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2041,-1.8038,-.257;-.1769,-1.9813,-1.5886;.2503,-2.9742,.4646;1.4902,-1.1708,-.2017;-.8025,-.8797,.3809;-.5276,-.5098,1.3135;-1.1966,-.1588,-.2178;-.924,3.4121,-.5338;.3465,2.9747,-2.823;2.2364,-1.6662,1.556;-1.8912,.8597,-1.1696;-1.2473,1.398,-1.6747;-.0108,-.018,2.6054;.2533,.9214,2.5384;-2.3324,.266,-1.8142;.8056,-.5383,2.7716;.047,2.6293,-1.9772;.8396,2.2623,-1.4969;-1.3664,3.356,.333;-2.0254,2.6606,.1995;2.2121,-1.626,2.5245;2.0611,-2.5352,2.8037;.6359,2.586,1.9349;.9232,3.276,2.5408;-.1451,2.9408,1.4345;-2.5418,-1.1963,-2.8232;-1.7752,-1.715,-2.5298;-3.2855,-1.8039,-2.8692;1.9138,1.6107,-.4142;1.8926,.6415,-.3803;1.679,1.9216,.4784; Gaussian 16 30-Sep-2022 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2041,-1.8038,-.257;-.1769,-1.9813,-1.5886;.2503,-2.9742,.4646;1.4902,-1.1708,-.2017;-.8025,-.8797,.3809;-.5276,-.5098,1.3135;-1.1966,-.1588,-.2178;-.924,3.4121,-.5338;.3465,2.9747,-2.823;2.2364,-1.6662,1.556;-1.8912,.8597,-1.1696;-1.2473,1.398,-1.6747;-.0108,-.018,2.6054;.2533,.9214,2.5384;-2.3324,.266,-1.8142;.8056,-.5383,2.7716;.047,2.6293,-1.9772;.8396,2.2623,-1.4969;-1.3664,3.356,.333;-2.0254,2.6606,.1995;2.2121,-1.626,2.5245;2.0611,-2.5352,2.8037;.6359,2.586,1.9349;.9232,3.276,2.5408;-.1451,2.9408,1.4345;-2.5418,-1.1963,-2.8232;-1.7752,-1.715,-2.5298;-3.2855,-1.8039,-2.8692;1.9138,1.6107,-.4142;1.8926,.6415,-.3803;1.679,1.9216,.4784; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.3430446114 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) -0.0338283351 0.000000 1.396384 0.000000 1.375748 2.320359 0.000000 1.434559 2.315120 2.287743 0.000000 1.507985 2.341701 2.345752 2.383432 0.000000 2.162415 3.272632 2.720123 2.608512 1.040256 0.000000 2.160911 2.498058 3.238194 2.871162 1.016551 1.707494 0.000000 5.343652 5.546066 6.569688 5.190504 4.389841 4.353276 3.595200 0.000000 5.425745 5.134138 6.797575 5.036268 5.142087 5.478698 4.357430 2.654353 0.000000 2.726928 3.976444 2.616575 1.972812 3.351759 3.005907 4.147784 6.335971 6.654741 0.000000 3.509600 3.344455 4.685689 4.061231 2.571892 3.146516 1.557474 2.802538 3.494872 5.553915 0.000000 3.790526 3.545809 5.092737 4.032658 3.100178 3.617584 2.132815 2.337177 2.518846 5.653581 0.979558 0.000000 3.380639 4.633779 3.659362 3.385607 2.513542 1.475824 3.065332 4.738545 6.208947 2.977895 4.307724 4.674710 0.000000 3.904274 5.063858 4.413265 3.662748 3.002245 2.039264 3.296262 4.126436 5.741814 3.404957 4.283827 4.497594 0.978122 0.000000 3.625356 3.122090 4.728949 4.390612 2.910644 3.693505 2.004807 3.677077 3.940984 5.997196 0.981206 1.574345 5.000368 5.104942 0.000000 3.337018 4.696704 3.400651 3.116018 2.901420 1.975960 3.617932 5.433522 6.622050 2.190160 4.975964 5.266245 0.982348 1.578115 5.614658 0.000000 4.757714 4.632288 6.115773 4.435700 4.312174 4.583951 3.523571 1.907624 0.961419 5.977317 2.745932 1.811792 5.292593 4.832141 3.357572 5.758510 0.000000 4.298222 4.364603 5.622831 3.726545 4.011821 4.177601 3.412358 2.315083 1.583955 5.167722 3.087297 2.265705 4.769929 4.292488 3.761319 5.105432 0.996702 0.000000 5.425732 5.796067 6.534792 5.379459 4.273369 4.075514 3.561788 0.974860 3.611080 6.300711 2.960543 2.806924 4.287791 3.662519 3.884856 5.082371 2.804158 3.067804 0.000000 5.010940 5.306671 6.082768 5.215348 3.749900 3.679085 2.968136 1.521745 3.854876 6.222843 2.266163 2.389989 4.125671 3.699578 3.143770 4.986294 3.005675 3.353293 0.967341 0.000000 3.435202 4.769871 3.147978 2.856717 3.773615 3.196639 4.614369 6.676140 7.296750 0.969607 6.054935 6.224584 2.744802 3.213544 6.561833 1.795097 6.562045 5.759786 6.513777 6.460398 0.000000 3.653933 4.960645 2.990489 3.349680 4.100118 3.608904 5.038780 7.444477 8.059698 1.530550 6.552323 6.817015 3.266312 3.909892 6.962426 2.358990 7.320221 6.557771 7.249761 7.104732 0.963070 0.000000 4.925540 5.825413 5.764241 4.405475 4.061392 3.365113 3.940306 3.034831 4.782449 4.559187 4.359343 4.241041 2.765593 1.811454 5.315001 3.238870 3.956396 3.453051 2.677367 3.177993 4.535731 5.386355 0.000000 5.843750 6.775061 6.620366 5.255207 4.991323 4.236014 4.888907 3.589403 5.403079 5.207697 5.246531 5.099792 3.424472 2.448045 6.214945 3.823147 4.647409 4.163888 3.181655 3.815032 5.068680 5.927460 0.962200 0.000000 5.049223 5.776435 6.007101 4.717726 4.017313 3.473926 3.666537 2.168610 4.285841 5.187605 3.763107 3.641670 3.184925 2.335657 4.742704 3.846624 3.431253 3.165919 1.696228 2.266979 5.253644 6.060488 0.993140 1.574015 0.000000 3.807181 2.780851 4.665483 4.809402 3.659451 4.651936 3.110345 5.394059 5.073445 6.498446 2.717541 3.118595 6.104441 6.406535 1.788927 6.552888 4.696031 5.015461 5.662787 4.927368 7.168190 7.391996 6.858798 7.796191 6.402196 0.000000 3.015173 1.873827 3.828160 4.047135 3.180567 4.216624 2.846423 5.567386 5.155699 5.726199 2.914273 3.271266 5.688897 6.062346 2.178792 6.012526 4.743272 4.870640 5.837694 5.163104 6.438410 6.620897 6.651744 7.609409 6.328505 0.971013 0.000000 4.358990 3.366674 4.998574 5.506703 4.193117 5.174477 3.754949 6.183606 6.002389 7.077606 3.453630 3.979146 6.624497 7.013674 2.511127 7.082189 5.617299 5.952583 6.368814 5.562021 7.703737 7.829578 7.597860 8.531496 7.134147 0.961418 1.550502 0.000000 3.821885 4.318891 4.955919 2.821574 3.769945 3.666327 3.583929 3.363363 3.181038 3.837229 3.951262 3.409749 3.933820 3.456907 4.668934 3.999492 2.639185 1.658590 3.790040 4.122633 4.381939 5.250301 2.846438 3.533639 3.070147 5.790971 5.398631 6.687245 0.000000 2.974145 3.552677 4.060061 1.864944 3.186952 3.170430 3.195300 3.953827 3.714925 3.032045 3.871333 3.479401 3.601744 3.359259 4.477468 3.536703 3.147587 2.232214 4.301023 4.445601 3.698885 4.500904 3.274212 4.051381 3.568287 5.385986 4.860645 6.243914 0.970072 0.000000 4.073711 4.790588 5.100087 3.171952 3.743637 3.387994 3.616930 3.165682 3.712602 3.787455 4.073049 3.670550 3.337954 2.697543 4.908053 3.474652 3.032175 2.173172 3.369469 3.787665 4.129964 5.041520 1.910682 2.580542 2.297867 6.199806 5.848614 7.052104 0.973914 1.556232 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7595,.6943,.1799;1.5309,1.9953,.6327;3.0356,.4904,-.292;1.4986,-.2392,1.2374;.7808,.4265,-.9357;.7117,-.5696,-1.2275;-.1317,.8667,-.8513;-3.4963,-.2037,-.1738;-3.2817,1.0545,2.1535;2.5483,-1.8459,.7808;-1.4792,1.6445,-.782;-1.9384,1.5207,.0744;.6694,-2.0148,-1.5233;-.1639,-2.4111,-1.1987;-1.1763,2.5773,-.8095;1.4015,-2.407,-.9988;-2.841,.666,1.3925;-2.1885,-.0093,1.7266;-3.3591,-.6279,-1.0407;-2.8998,.0544,-1.5497;2.7226,-2.603,.2007;3.6036,-2.4424,-.1536;-1.771,-2.6892,-.4105;-2.212,-3.5417,-.4778;-2.4137,-2.0003,-.7245;-.0795,3.9571,-.5037;.6673,3.4914,-.0933;.2957,4.5872,-1.1255;-1.0617,-1.2114,1.9166;-.1469,-.9082,1.8056;-1.2121,-1.8864,1.2308; 0.4898627 0.4365059 0.2945779 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= 1.42D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99302214855 -1012.99302215 1 1.009879005879e+03 -4.576374236185e+03 1.466192991881e+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. PT94.800S Fri Sep 30 00:15:15 2022 -24.66177 -24.65807 -24.64429 -19.17285 -19.15697 -19.15198 -19.14915 -19.14613 -19.14459 -19.14450 -19.13809 -19.13540 -6.87629 -1.21358 -1.17358 -1.16496 -1.07425 -1.05222 -1.04635 -1.04014 -1.03747 -1.03201 -1.02661 -1.02162 -1.01834 -0.60304 -0.59950 -0.57650 -0.57378 -0.56883 -0.55931 -0.55797 -0.55305 -0.55102 -0.54776 -0.53217 -0.51413 -0.50593 -0.46192 -0.45209 -0.44515 -0.43605 -0.43173 -0.42433 -0.41746 -0.41415 -0.41241 -0.39989 -0.39597 -0.38899 -0.38556 -0.37997 -0.37325 -0.35587 -0.35331 -0.34929 -0.34302 -0.34179 -0.33986 -0.33352 -0.33318 -0.01831 0.00206 0.00945 0.02106 0.03930 0.05572 0.05754 0.06724 0.08121 0.08924 0.09462 0.10071 0.11149 0.11441 0.12350 0.12543 0.13551 0.13978 0.14331 0.14907 0.15762 0.15920 0.16690 0.16857 0.17759 0.18176 0.18875 0.19141 0.19941 0.20089 0.20321 0.20590 0.21137 0.22025 0.22914 0.23432 0.23629 0.23951 0.24173 0.24663 0.25113 0.25590 0.26002 0.26347 0.26592 0.26792 0.27903 0.28518 0.29149 0.29484 0.30154 0.30463 0.30850 0.31065 0.32080 0.32751 0.33475 0.34616 0.35402 0.35984 0.37641 0.38446 0.38816 0.40130 0.40688 0.41696 0.42771 0.44261 0.44966 0.47296 0.47960 0.48185 0.49436 0.50899 0.52165 0.52551 0.53769 0.53799 0.54693 0.55101 0.56421 0.56614 0.57661 0.58540 0.59519 0.59956 0.60537 0.60637 0.61953 0.64011 0.65195 0.65933 0.67163 0.69928 0.70411 0.78662 0.91231 0.92743 0.93292 0.93812 0.95111 0.95649 0.96704 0.97188 0.98453 0.98546 0.99482 1.00855 1.00939 1.01668 1.02883 1.03409 1.03966 1.05369 1.05597 1.06693 1.07754 1.08265 1.08968 1.09911 1.10232 1.12462 1.13987 1.14156 1.17455 1.22299 1.23666 1.24321 1.25793 1.25811 1.27863 1.28358 1.29433 1.30210 1.31644 1.32100 1.33282 1.34599 1.35913 1.36757 1.37543 1.38049 1.39223 1.39828 1.40823 1.41116 1.42660 1.43062 1.43156 1.44769 1.45500 1.46626 1.46954 1.48401 1.49327 1.50383 1.51403 1.52423 1.53616 1.54038 1.55398 1.56969 1.58206 1.59515 1.61097 1.63190 1.63855 1.65895 1.67108 1.68231 1.71156 1.71638 1.74061 1.74441 1.76342 1.76825 1.78569 1.79944 1.81357 1.86228 1.89654 1.95363 1.99084 1.99411 2.00878 2.03084 2.04563 2.06533 2.07448 2.11560 2.15391 2.16164 2.19431 2.22685 2.23765 2.24532 2.26767 2.29265 2.30356 2.31156 2.34605 2.36403 2.37112 2.38025 2.41748 2.44466 2.45255 2.48256 2.51562 2.54898 2.58864 2.62665 2.64552 2.65692 2.67188 2.69047 2.71521 2.73935 2.74311 2.75562 2.82711 2.84513 2.88652 2.89534 3.05802 3.05850 3.08347 3.08596 3.09662 3.10374 3.11244 3.12643 3.13351 3.14655 3.15038 3.16250 3.17294 3.19398 3.20633 3.21545 3.24862 3.26488 3.28305 3.28596 3.29688 3.30314 3.30461 3.31936 3.32516 3.36498 3.45666 3.62592 3.65986 3.67950 3.68947 3.69314 3.70846 3.72556 3.75016 3.77045 3.79734 3.80162 3.81320 3.82120 3.83616 3.84133 3.86979 3.87551 3.88063 3.88927 3.89657 3.91004 3.91538 3.92178 3.92699 3.95199 3.97409 3.98172 4.07957 4.23711 4.25980 4.38847 4.63781 4.66293 4.95536 4.97675 4.98434 4.99505 5.00000 5.00627 5.03848 5.05630 5.08694 5.33765 5.36111 5.37344 5.37831 5.38817 5.40774 5.43382 5.47204 5.53340 5.60810 5.60986 5.62793 5.63639 5.65514 5.67028 5.67059 5.70839 5.80463 6.32574 6.34087 6.40300 6.41317 6.41840 6.45608 6.50119 6.63543 6.67639 14.56050 49.85355 49.86626 49.88726 49.88950 49.89824 49.91078 49.92946 49.93773 49.95835 66.82964 66.83895 66.85570 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.962052 -0.393105 -0.352847 -0.426615 -0.891344 0.514543 0.553773 0.325254 0.327476 0.290433 -0.822084 0.398030 -0.711758 0.381804 0.422829 0.384671 -0.781377 0.411546 -0.574978 0.286624 -0.560803 0.263144 -0.774460 0.314900 0.434357 -0.587333 0.292824 0.279555 -0.591239 0.295179 0.328952 -0.00000 -2.5892 0.2026 -0.3476 2.6203 -79.2750 -68.8402 -84.5921 0.4899 -6.2737 -1.8400 -1.7059 8.7289 -7.0230 0.4899 -6.2737 -1.8400 17.0701 22.0324 9.9985 -11.4215 -18.4777 25.7103 -10.3689 26.5463 -34.7658 -11.5776 -1961.7203 -1488.5603 -600.0267 -133.3818 -126.1597 232.4762 -99.1833 -19.2433 6.7653 -549.3476 -399.7996 -387.4139 42.7665 -27.1002 -25.4523 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-040 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9930221 RMSD=1.325e-09 Dipole=-0.4085087,0.9223905,-0.2122638 Quadrupole=-2.491552,0.5104105,1.9811415,5.1444081,5.2370512,-0.4076201 PG=C01 [X(B1F3H18O9)] 0 0.2040934715 -1.8038036265 -0.2569884378 0 -0.1769364003 -1.9812673268 -1.5886081811 0 0.2503435189 -2.9742337381 0.4645639275 0 1.4902460858 -1.1707807561 -0.2017433393 0 -0.8024798305 -0.879691739 0.380856278 0 -0.5275777956 -0.5098331651 1.3134689235 0 -1.1966148592 -0.1588071217 -0.217773941 0 -0.9239696343 3.4120811603 -0.5338184427 0 0.3465184223 2.9747136382 -2.8229574102 0 2.2363631531 -1.6662349096 1.5560454045 0 -1.8911699368 0.8597179216 -1.1695755342 0 -1.2472616134 1.3980458457 -1.6746688518 0 -0.0108396046 -0.0179701916 2.6054092153 0 0.2532509258 0.9214362339 2.538365597 0 -2.3324430193 0.2660272145 -1.8142264885 0 0.8056183592 -0.5383349893 2.7716164123 0 0.0470271645 2.6292554767 -1.9772092723 0 0.8395672763 2.2623246754 -1.4969417977 0 -1.3664196026 3.3560335161 0.3330426077 0 -2.0253866134 2.6605584314 0.1995323242 0 2.2121376686 -1.6260011073 2.5245144403 0 2.0610631311 -2.5352479529 2.8037106872 0 0.6359431813 2.5859801362 1.9348715136 0 0.9231928485 3.2760267878 2.540802108 0 -0.1450733153 2.9408492602 1.4344627767 0 -2.5418297015 -1.1962927279 -2.823204561 0 -1.7752040841 -1.715019067 -2.5298209565 0 -3.2855015014 -1.8038813692 -2.8691751642 0 1.9138104379 1.6107184484 -0.4141988836 0 1.8925714701 0.6414697186 -0.3803446704 0 1.6790217226 1.9216394447 0.4783877313 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2041,-1.8038,-.257;-.1769,-1.9813,-1.5886;.2503,-2.9742,.4646;1.4902,-1.1708,-.2017;-.8025,-.8797,.3809;-.5276,-.5098,1.3135;-1.1966,-.1588,-.2178;-.924,3.4121,-.5338;.3465,2.9747,-2.823;2.2364,-1.6662,1.556;-1.8912,.8597,-1.1696;-1.2473,1.398,-1.6747;-.0108,-.018,2.6054;.2533,.9214,2.5384;-2.3324,.266,-1.8142;.8056,-.5383,2.7716;.047,2.6293,-1.9772;.8396,2.2623,-1.4969;-1.3664,3.356,.333;-2.0254,2.6606,.1995;2.2121,-1.626,2.5245;2.0611,-2.5352,2.8037;.6359,2.586,1.9349;.9232,3.276,2.5408;-.1451,2.9408,1.4345;-2.5418,-1.1963,-2.8232;-1.7752,-1.715,-2.5298;-3.2855,-1.8039,-2.8692;1.9138,1.6107,-.4142;1.8926,.6415,-.3803;1.679,1.9216,.4784; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.3430446114 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) -0.0338283351 0.000000 1.396384 0.000000 1.375748 2.320359 0.000000 1.434559 2.315120 2.287743 0.000000 1.507985 2.341701 2.345752 2.383432 0.000000 2.162415 3.272632 2.720123 2.608512 1.040256 0.000000 2.160911 2.498058 3.238194 2.871162 1.016551 1.707494 0.000000 5.343652 5.546066 6.569688 5.190504 4.389841 4.353276 3.595200 0.000000 5.425745 5.134138 6.797575 5.036268 5.142087 5.478698 4.357430 2.654353 0.000000 2.726928 3.976444 2.616575 1.972812 3.351759 3.005907 4.147784 6.335971 6.654741 0.000000 3.509600 3.344455 4.685689 4.061231 2.571892 3.146516 1.557474 2.802538 3.494872 5.553915 0.000000 3.790526 3.545809 5.092737 4.032658 3.100178 3.617584 2.132815 2.337177 2.518846 5.653581 0.979558 0.000000 3.380639 4.633779 3.659362 3.385607 2.513542 1.475824 3.065332 4.738545 6.208947 2.977895 4.307724 4.674710 0.000000 3.904274 5.063858 4.413265 3.662748 3.002245 2.039264 3.296262 4.126436 5.741814 3.404957 4.283827 4.497594 0.978122 0.000000 3.625356 3.122090 4.728949 4.390612 2.910644 3.693505 2.004807 3.677077 3.940984 5.997196 0.981206 1.574345 5.000368 5.104942 0.000000 3.337018 4.696704 3.400651 3.116018 2.901420 1.975960 3.617932 5.433522 6.622050 2.190160 4.975964 5.266245 0.982348 1.578115 5.614658 0.000000 4.757714 4.632288 6.115773 4.435700 4.312174 4.583951 3.523571 1.907624 0.961419 5.977317 2.745932 1.811792 5.292593 4.832141 3.357572 5.758510 0.000000 4.298222 4.364603 5.622831 3.726545 4.011821 4.177601 3.412358 2.315083 1.583955 5.167722 3.087297 2.265705 4.769929 4.292488 3.761319 5.105432 0.996702 0.000000 5.425732 5.796067 6.534792 5.379459 4.273369 4.075514 3.561788 0.974860 3.611080 6.300711 2.960543 2.806924 4.287791 3.662519 3.884856 5.082371 2.804158 3.067804 0.000000 5.010940 5.306671 6.082768 5.215348 3.749900 3.679085 2.968136 1.521745 3.854876 6.222843 2.266163 2.389989 4.125671 3.699578 3.143770 4.986294 3.005675 3.353293 0.967341 0.000000 3.435202 4.769871 3.147978 2.856717 3.773615 3.196639 4.614369 6.676140 7.296750 0.969607 6.054935 6.224584 2.744802 3.213544 6.561833 1.795097 6.562045 5.759786 6.513777 6.460398 0.000000 3.653933 4.960645 2.990489 3.349680 4.100118 3.608904 5.038780 7.444477 8.059698 1.530550 6.552323 6.817015 3.266312 3.909892 6.962426 2.358990 7.320221 6.557771 7.249761 7.104732 0.963070 0.000000 4.925540 5.825413 5.764241 4.405475 4.061392 3.365113 3.940306 3.034831 4.782449 4.559187 4.359343 4.241041 2.765593 1.811454 5.315001 3.238870 3.956396 3.453051 2.677367 3.177993 4.535731 5.386355 0.000000 5.843750 6.775061 6.620366 5.255207 4.991323 4.236014 4.888907 3.589403 5.403079 5.207697 5.246531 5.099792 3.424472 2.448045 6.214945 3.823147 4.647409 4.163888 3.181655 3.815032 5.068680 5.927460 0.962200 0.000000 5.049223 5.776435 6.007101 4.717726 4.017313 3.473926 3.666537 2.168610 4.285841 5.187605 3.763107 3.641670 3.184925 2.335657 4.742704 3.846624 3.431253 3.165919 1.696228 2.266979 5.253644 6.060488 0.993140 1.574015 0.000000 3.807181 2.780851 4.665483 4.809402 3.659451 4.651936 3.110345 5.394059 5.073445 6.498446 2.717541 3.118595 6.104441 6.406535 1.788927 6.552888 4.696031 5.015461 5.662787 4.927368 7.168190 7.391996 6.858798 7.796191 6.402196 0.000000 3.015173 1.873827 3.828160 4.047135 3.180567 4.216624 2.846423 5.567386 5.155699 5.726199 2.914273 3.271266 5.688897 6.062346 2.178792 6.012526 4.743272 4.870640 5.837694 5.163104 6.438410 6.620897 6.651744 7.609409 6.328505 0.971013 0.000000 4.358990 3.366674 4.998574 5.506703 4.193117 5.174477 3.754949 6.183606 6.002389 7.077606 3.453630 3.979146 6.624497 7.013674 2.511127 7.082189 5.617299 5.952583 6.368814 5.562021 7.703737 7.829578 7.597860 8.531496 7.134147 0.961418 1.550502 0.000000 3.821885 4.318891 4.955919 2.821574 3.769945 3.666327 3.583929 3.363363 3.181038 3.837229 3.951262 3.409749 3.933820 3.456907 4.668934 3.999492 2.639185 1.658590 3.790040 4.122633 4.381939 5.250301 2.846438 3.533639 3.070147 5.790971 5.398631 6.687245 0.000000 2.974145 3.552677 4.060061 1.864944 3.186952 3.170430 3.195300 3.953827 3.714925 3.032045 3.871333 3.479401 3.601744 3.359259 4.477468 3.536703 3.147587 2.232214 4.301023 4.445601 3.698885 4.500904 3.274212 4.051381 3.568287 5.385986 4.860645 6.243914 0.970072 0.000000 4.073711 4.790588 5.100087 3.171952 3.743637 3.387994 3.616930 3.165682 3.712602 3.787455 4.073049 3.670550 3.337954 2.697543 4.908053 3.474652 3.032175 2.173172 3.369469 3.787665 4.129964 5.041520 1.910682 2.580542 2.297867 6.199806 5.848614 7.052104 0.973914 1.556232 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7595,.6943,.1799;1.5309,1.9953,.6327;3.0356,.4904,-.292;1.4986,-.2392,1.2374;.7808,.4265,-.9357;.7117,-.5696,-1.2275;-.1317,.8667,-.8513;-3.4963,-.2037,-.1738;-3.2817,1.0545,2.1535;2.5483,-1.8459,.7808;-1.4792,1.6445,-.782;-1.9384,1.5207,.0744;.6694,-2.0148,-1.5233;-.1639,-2.4111,-1.1987;-1.1763,2.5773,-.8095;1.4015,-2.407,-.9988;-2.841,.666,1.3925;-2.1885,-.0093,1.7266;-3.3591,-.6279,-1.0407;-2.8998,.0544,-1.5497;2.7226,-2.603,.2007;3.6036,-2.4424,-.1536;-1.771,-2.6892,-.4105;-2.212,-3.5417,-.4778;-2.4137,-2.0003,-.7245;-.0795,3.9571,-.5037;.6673,3.4914,-.0933;.2957,4.5872,-1.1255;-1.0617,-1.2114,1.9166;-.1469,-.9082,1.8056;-1.2121,-1.8864,1.2308; 0.4898627 0.4365059 0.2945779 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= 1.42D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99302214855 -1012.99302215 1 1.009879005879e+03 -4.576374236185e+03 1.466192991881e+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. 1 Singlet-A 7.7397 160.19 0.0400 0.000 60 62 0.58220 61 62 -0.36405 -1012.70859363 2 Singlet-A 7.7954 159.05 0.0358 0.000 60 62 0.35430 60 63 -0.10036 61 62 0.52912 61 63 -0.21325 61 64 0.12750 3 Singlet-A 7.9144 156.66 0.0665 0.000 58 62 -0.11150 58 63 -0.16934 58 64 -0.10693 59 62 0.59518 59 63 0.22312 4 Singlet-A 7.9402 156.15 0.0269 0.000 58 62 0.63625 59 62 0.17634 59 63 -0.11020 59 64 -0.11339 5 Singlet-A 8.0138 154.71 0.0792 0.000 57 62 0.58542 57 63 -0.16854 57 64 0.12047 59 63 0.12167 61 62 0.10684 61 63 0.12947 61 64 -0.14259 6 Singlet-A 8.0865 153.32 0.0275 0.000 55 62 -0.25288 55 64 0.12244 55 65 0.10472 56 62 0.57751 56 63 0.11610 7 Singlet-A 8.2002 151.20 0.0242 0.000 54 62 0.26724 54 63 -0.10874 54 65 0.10283 55 62 0.52345 56 62 0.18058 58 63 0.10487 59 62 0.11374 8 Singlet-A 8.2422 150.43 0.0636 0.000 54 62 0.56511 54 63 -0.10257 54 64 -0.11786 54 65 0.11737 55 62 -0.22853 9 Singlet-A 8.3826 147.91 0.0055 0.000 57 62 -0.28581 60 62 0.10557 60 63 0.15736 60 64 -0.11533 61 62 0.25148 61 63 0.42909 61 64 -0.27393 10 Singlet-A 8.5154 145.60 0.0005 0.000 60 63 0.60944 60 64 -0.11507 60 65 -0.16199 61 63 -0.24382 11 Singlet-A 8.5268 145.41 0.0071 0.000 55 62 0.19931 56 62 0.24744 58 62 0.20831 58 63 -0.23671 58 64 -0.14436 59 62 -0.24232 59 63 0.37684 59 64 0.17682 12 Singlet-A 8.6155 143.91 0.0020 0.000 53 62 -0.11977 57 62 0.16369 57 63 0.38504 57 64 -0.12964 59 63 -0.12585 60 63 0.14357 61 63 0.35701 61 64 0.25701 61 65 -0.11683 13 Singlet-A 8.7165 142.24 0.0076 0.000 60 63 0.11782 60 64 0.64795 61 64 -0.18194 14 Singlet-A 8.7258 142.09 0.0020 0.000 57 63 -0.28510 57 64 0.27336 58 63 0.12659 59 63 0.14301 61 63 0.14439 61 64 0.48064 15 Singlet-A 8.7597 141.54 0.0054 0.000 57 63 0.23200 58 63 0.49306 58 65 -0.17367 59 63 0.30611 59 65 -0.14818 16 Singlet-A 8.8176 140.61 0.0052 0.000 53 62 0.28288 55 63 0.17879 56 62 -0.11485 56 63 0.43731 57 64 -0.18028 58 63 -0.17945 59 63 0.21270 59 65 -0.10412 17 Singlet-A 8.8729 139.73 0.0087 0.000 58 64 0.11645 60 63 0.15716 60 65 0.57154 61 65 -0.25933 18 Singlet-A 8.8909 139.45 0.0154 0.000 53 62 0.54971 55 63 -0.12504 55 64 -0.11139 56 63 -0.24162 56 64 -0.16323 59 63 -0.11525 19 Singlet-A 8.9276 138.88 0.0042 0.000 57 63 -0.28592 57 64 -0.20264 58 63 0.10006 59 63 -0.11187 59 64 0.53090 20 Singlet-A 8.9431 138.64 0.0067 0.000 53 62 -0.10211 55 62 0.14948 55 63 -0.17797 55 65 0.18140 56 63 0.14151 56 64 -0.17666 56 65 -0.20163 57 64 0.21115 58 64 0.40499 58 65 0.10976 60 65 -0.13917 PT6094.900S Fri Sep 30 00:27:58 2022 -24.66177 -24.65807 -24.64429 -19.17285 -19.15697 -19.15198 -19.14915 -19.14613 -19.14459 -19.14450 -19.13809 -19.13540 -6.87629 -1.21358 -1.17358 -1.16496 -1.07425 -1.05222 -1.04635 -1.04014 -1.03747 -1.03201 -1.02661 -1.02162 -1.01834 -0.60304 -0.59950 -0.57650 -0.57378 -0.56883 -0.55931 -0.55797 -0.55305 -0.55102 -0.54776 -0.53217 -0.51413 -0.50593 -0.46192 -0.45209 -0.44515 -0.43605 -0.43173 -0.42433 -0.41746 -0.41415 -0.41241 -0.39989 -0.39597 -0.38899 -0.38556 -0.37997 -0.37325 -0.35587 -0.35331 -0.34929 -0.34302 -0.34179 -0.33986 -0.33352 -0.33318 -0.01831 0.00206 0.00945 0.02106 0.03930 0.05572 0.05754 0.06724 0.08121 0.08924 0.09462 0.10071 0.11149 0.11441 0.12350 0.12543 0.13551 0.13978 0.14331 0.14907 0.15762 0.15920 0.16690 0.16857 0.17759 0.18176 0.18875 0.19141 0.19941 0.20089 0.20321 0.20590 0.21137 0.22025 0.22914 0.23432 0.23629 0.23951 0.24173 0.24663 0.25113 0.25590 0.26002 0.26347 0.26592 0.26792 0.27903 0.28518 0.29149 0.29484 0.30154 0.30463 0.30850 0.31065 0.32080 0.32751 0.33475 0.34616 0.35402 0.35984 0.37641 0.38446 0.38816 0.40130 0.40688 0.41696 0.42771 0.44261 0.44966 0.47296 0.47960 0.48185 0.49436 0.50899 0.52165 0.52551 0.53769 0.53799 0.54693 0.55101 0.56421 0.56614 0.57661 0.58540 0.59519 0.59956 0.60537 0.60637 0.61953 0.64011 0.65195 0.65933 0.67163 0.69928 0.70411 0.78662 0.91231 0.92743 0.93292 0.93812 0.95111 0.95649 0.96704 0.97188 0.98453 0.98546 0.99482 1.00855 1.00939 1.01668 1.02883 1.03409 1.03966 1.05369 1.05597 1.06693 1.07754 1.08265 1.08968 1.09911 1.10232 1.12462 1.13987 1.14156 1.17455 1.22299 1.23666 1.24321 1.25793 1.25811 1.27863 1.28358 1.29433 1.30210 1.31644 1.32100 1.33282 1.34599 1.35913 1.36757 1.37543 1.38049 1.39223 1.39828 1.40823 1.41116 1.42660 1.43062 1.43156 1.44769 1.45500 1.46626 1.46954 1.48401 1.49327 1.50383 1.51403 1.52423 1.53616 1.54038 1.55398 1.56969 1.58206 1.59515 1.61097 1.63190 1.63855 1.65895 1.67108 1.68231 1.71156 1.71638 1.74061 1.74441 1.76342 1.76825 1.78569 1.79944 1.81357 1.86228 1.89654 1.95363 1.99084 1.99411 2.00878 2.03084 2.04563 2.06533 2.07448 2.11560 2.15391 2.16164 2.19431 2.22685 2.23765 2.24532 2.26767 2.29265 2.30356 2.31156 2.34605 2.36403 2.37112 2.38025 2.41748 2.44466 2.45255 2.48256 2.51562 2.54898 2.58864 2.62665 2.64552 2.65692 2.67188 2.69047 2.71521 2.73935 2.74311 2.75562 2.82711 2.84513 2.88652 2.89534 3.05802 3.05850 3.08347 3.08596 3.09662 3.10374 3.11244 3.12643 3.13351 3.14655 3.15038 3.16250 3.17294 3.19398 3.20633 3.21545 3.24862 3.26488 3.28305 3.28596 3.29688 3.30314 3.30461 3.31936 3.32516 3.36498 3.45666 3.62592 3.65986 3.67950 3.68947 3.69314 3.70846 3.72556 3.75016 3.77045 3.79734 3.80162 3.81320 3.82120 3.83616 3.84133 3.86979 3.87551 3.88063 3.88927 3.89657 3.91004 3.91538 3.92178 3.92699 3.95199 3.97409 3.98172 4.07957 4.23711 4.25980 4.38847 4.63781 4.66293 4.95536 4.97675 4.98434 4.99505 5.00000 5.00627 5.03848 5.05630 5.08694 5.33765 5.36111 5.37344 5.37831 5.38817 5.40774 5.43382 5.47204 5.53340 5.60810 5.60986 5.62793 5.63639 5.65514 5.67028 5.67059 5.70839 5.80463 6.32574 6.34087 6.40300 6.41317 6.41840 6.45608 6.50119 6.63543 6.67639 14.56050 49.85355 49.86626 49.88726 49.88950 49.89824 49.91078 49.92946 49.93773 49.95835 66.82964 66.83895 66.85570 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.962052 -0.393105 -0.352847 -0.426615 -0.891344 0.514543 0.553773 0.325254 0.327476 0.290433 -0.822084 0.398030 -0.711758 0.381804 0.422829 0.384671 -0.781377 0.411546 -0.574978 0.286624 -0.560803 0.263144 -0.774460 0.314900 0.434357 -0.587333 0.292824 0.279555 -0.591239 0.295179 0.328952 -0.00000 -2.5892 0.2026 -0.3476 2.6203 -79.2750 -68.8402 -84.5921 0.4899 -6.2737 -1.8400 -1.7059 8.7289 -7.0230 0.4899 -6.2737 -1.8400 17.0701 22.0324 9.9985 -11.4215 -18.4777 25.7103 -10.3689 26.5463 -34.7658 -11.5776 -1961.7203 -1488.5603 -600.0267 -133.3818 -126.1597 232.4762 -99.1833 -19.2433 6.7653 -549.3476 -399.7996 -387.4139 42.7665 -27.1002 -25.4523 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-040 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9930221 RMSD=1.325e-09 PG=C01 [X(B1F3H18O9)] 0 0.2040934715 -1.8038036265 -0.2569884378 0 -0.1769364003 -1.9812673268 -1.5886081811 0 0.2503435189 -2.9742337381 0.4645639275 0 1.4902460858 -1.1707807561 -0.2017433393 0 -0.8024798305 -0.879691739 0.380856278 0 -0.5275777956 -0.5098331651 1.3134689235 0 -1.1966148592 -0.1588071217 -0.217773941 0 -0.9239696343 3.4120811603 -0.5338184427 0 0.3465184223 2.9747136382 -2.8229574102 0 2.2363631531 -1.6662349096 1.5560454045 0 -1.8911699368 0.8597179216 -1.1695755342 0 -1.2472616134 1.3980458457 -1.6746688518 0 -0.0108396046 -0.0179701916 2.6054092153 0 0.2532509258 0.9214362339 2.538365597 0 -2.3324430193 0.2660272145 -1.8142264885 0 0.8056183592 -0.5383349893 2.7716164123 0 0.0470271645 2.6292554767 -1.9772092723 0 0.8395672763 2.2623246754 -1.4969417977 0 -1.3664196026 3.3560335161 0.3330426077 0 -2.0253866134 2.6605584314 0.1995323242 0 2.2121376686 -1.6260011073 2.5245144403 0 2.0610631311 -2.5352479529 2.8037106872 0 0.6359431813 2.5859801362 1.9348715136 0 0.9231928485 3.2760267878 2.540802108 0 -0.1450733153 2.9408492602 1.4344627767 0 -2.5418297015 -1.1962927279 -2.823204561 0 -1.7752040841 -1.715019067 -2.5298209565 0 -3.2855015014 -1.8038813692 -2.8691751642 0 1.9138104379 1.6107184484 -0.4141988836 0 1.8925714701 0.6414697186 -0.3803446704 0 1.6790217226 1.9216394447 0.4783877313 Gaussian 16 30-Sep-2022 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2041,-1.8038,-.257;-.1769,-1.9813,-1.5886;.2503,-2.9742,.4646;1.4902,-1.1708,-.2017;-.8025,-.8797,.3809;-.5276,-.5098,1.3135;-1.1966,-.1588,-.2178;-.924,3.4121,-.5338;.3465,2.9747,-2.823;2.2364,-1.6662,1.556;-1.8912,.8597,-1.1696;-1.2473,1.398,-1.6747;-.0108,-.018,2.6054;.2533,.9214,2.5384;-2.3324,.266,-1.8142;.8056,-.5383,2.7716;.047,2.6293,-1.9772;.8396,2.2623,-1.4969;-1.3664,3.356,.333;-2.0254,2.6606,.1995;2.2121,-1.626,2.5245;2.0611,-2.5352,2.8037;.6359,2.586,1.9349;.9232,3.276,2.5408;-.1451,2.9408,1.4345;-2.5418,-1.1963,-2.8232;-1.7752,-1.715,-2.5298;-3.2855,-1.8039,-2.8692;1.9138,1.6107,-.4142;1.8926,.6415,-.3803;1.679,1.9216,.4784; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1087.3430446114 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) -0.0338283351 0.000000 1.396384 0.000000 1.375748 2.320359 0.000000 1.434559 2.315120 2.287743 0.000000 1.507985 2.341701 2.345752 2.383432 0.000000 2.162415 3.272632 2.720123 2.608512 1.040256 0.000000 2.160911 2.498058 3.238194 2.871162 1.016551 1.707494 0.000000 5.343652 5.546066 6.569688 5.190504 4.389841 4.353276 3.595200 0.000000 5.425745 5.134138 6.797575 5.036268 5.142087 5.478698 4.357430 2.654353 0.000000 2.726928 3.976444 2.616575 1.972812 3.351759 3.005907 4.147784 6.335971 6.654741 0.000000 3.509600 3.344455 4.685689 4.061231 2.571892 3.146516 1.557474 2.802538 3.494872 5.553915 0.000000 3.790526 3.545809 5.092737 4.032658 3.100178 3.617584 2.132815 2.337177 2.518846 5.653581 0.979558 0.000000 3.380639 4.633779 3.659362 3.385607 2.513542 1.475824 3.065332 4.738545 6.208947 2.977895 4.307724 4.674710 0.000000 3.904274 5.063858 4.413265 3.662748 3.002245 2.039264 3.296262 4.126436 5.741814 3.404957 4.283827 4.497594 0.978122 0.000000 3.625356 3.122090 4.728949 4.390612 2.910644 3.693505 2.004807 3.677077 3.940984 5.997196 0.981206 1.574345 5.000368 5.104942 0.000000 3.337018 4.696704 3.400651 3.116018 2.901420 1.975960 3.617932 5.433522 6.622050 2.190160 4.975964 5.266245 0.982348 1.578115 5.614658 0.000000 4.757714 4.632288 6.115773 4.435700 4.312174 4.583951 3.523571 1.907624 0.961419 5.977317 2.745932 1.811792 5.292593 4.832141 3.357572 5.758510 0.000000 4.298222 4.364603 5.622831 3.726545 4.011821 4.177601 3.412358 2.315083 1.583955 5.167722 3.087297 2.265705 4.769929 4.292488 3.761319 5.105432 0.996702 0.000000 5.425732 5.796067 6.534792 5.379459 4.273369 4.075514 3.561788 0.974860 3.611080 6.300711 2.960543 2.806924 4.287791 3.662519 3.884856 5.082371 2.804158 3.067804 0.000000 5.010940 5.306671 6.082768 5.215348 3.749900 3.679085 2.968136 1.521745 3.854876 6.222843 2.266163 2.389989 4.125671 3.699578 3.143770 4.986294 3.005675 3.353293 0.967341 0.000000 3.435202 4.769871 3.147978 2.856717 3.773615 3.196639 4.614369 6.676140 7.296750 0.969607 6.054935 6.224584 2.744802 3.213544 6.561833 1.795097 6.562045 5.759786 6.513777 6.460398 0.000000 3.653933 4.960645 2.990489 3.349680 4.100118 3.608904 5.038780 7.444477 8.059698 1.530550 6.552323 6.817015 3.266312 3.909892 6.962426 2.358990 7.320221 6.557771 7.249761 7.104732 0.963070 0.000000 4.925540 5.825413 5.764241 4.405475 4.061392 3.365113 3.940306 3.034831 4.782449 4.559187 4.359343 4.241041 2.765593 1.811454 5.315001 3.238870 3.956396 3.453051 2.677367 3.177993 4.535731 5.386355 0.000000 5.843750 6.775061 6.620366 5.255207 4.991323 4.236014 4.888907 3.589403 5.403079 5.207697 5.246531 5.099792 3.424472 2.448045 6.214945 3.823147 4.647409 4.163888 3.181655 3.815032 5.068680 5.927460 0.962200 0.000000 5.049223 5.776435 6.007101 4.717726 4.017313 3.473926 3.666537 2.168610 4.285841 5.187605 3.763107 3.641670 3.184925 2.335657 4.742704 3.846624 3.431253 3.165919 1.696228 2.266979 5.253644 6.060488 0.993140 1.574015 0.000000 3.807181 2.780851 4.665483 4.809402 3.659451 4.651936 3.110345 5.394059 5.073445 6.498446 2.717541 3.118595 6.104441 6.406535 1.788927 6.552888 4.696031 5.015461 5.662787 4.927368 7.168190 7.391996 6.858798 7.796191 6.402196 0.000000 3.015173 1.873827 3.828160 4.047135 3.180567 4.216624 2.846423 5.567386 5.155699 5.726199 2.914273 3.271266 5.688897 6.062346 2.178792 6.012526 4.743272 4.870640 5.837694 5.163104 6.438410 6.620897 6.651744 7.609409 6.328505 0.971013 0.000000 4.358990 3.366674 4.998574 5.506703 4.193117 5.174477 3.754949 6.183606 6.002389 7.077606 3.453630 3.979146 6.624497 7.013674 2.511127 7.082189 5.617299 5.952583 6.368814 5.562021 7.703737 7.829578 7.597860 8.531496 7.134147 0.961418 1.550502 0.000000 3.821885 4.318891 4.955919 2.821574 3.769945 3.666327 3.583929 3.363363 3.181038 3.837229 3.951262 3.409749 3.933820 3.456907 4.668934 3.999492 2.639185 1.658590 3.790040 4.122633 4.381939 5.250301 2.846438 3.533639 3.070147 5.790971 5.398631 6.687245 0.000000 2.974145 3.552677 4.060061 1.864944 3.186952 3.170430 3.195300 3.953827 3.714925 3.032045 3.871333 3.479401 3.601744 3.359259 4.477468 3.536703 3.147587 2.232214 4.301023 4.445601 3.698885 4.500904 3.274212 4.051381 3.568287 5.385986 4.860645 6.243914 0.970072 0.000000 4.073711 4.790588 5.100087 3.171952 3.743637 3.387994 3.616930 3.165682 3.712602 3.787455 4.073049 3.670550 3.337954 2.697543 4.908053 3.474652 3.032175 2.173172 3.369469 3.787665 4.129964 5.041520 1.910682 2.580542 2.297867 6.199806 5.848614 7.052104 0.973914 1.556232 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7595,.6943,.1799;1.5309,1.9953,.6327;3.0356,.4904,-.292;1.4986,-.2392,1.2374;.7808,.4265,-.9357;.7117,-.5696,-1.2275;-.1317,.8667,-.8513;-3.4963,-.2037,-.1738;-3.2817,1.0545,2.1535;2.5483,-1.8459,.7808;-1.4792,1.6445,-.782;-1.9384,1.5207,.0744;.6694,-2.0148,-1.5233;-.1639,-2.4111,-1.1987;-1.1763,2.5773,-.8095;1.4015,-2.407,-.9988;-2.841,.666,1.3925;-2.1885,-.0093,1.7266;-3.3591,-.6279,-1.0407;-2.8998,.0544,-1.5497;2.7226,-2.603,.2007;3.6036,-2.4424,-.1536;-1.771,-2.6892,-.4105;-2.212,-3.5417,-.4778;-2.4137,-2.0003,-.7245;-.0795,3.9571,-.5037;.6673,3.4914,-.0933;.2957,4.5872,-1.1255;-1.0617,-1.2114,1.9166;-.1469,-.9082,1.8056;-1.2121,-1.8864,1.2308; 0.4898627 0.4365059 0.2945779 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= 3.21D-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 -1013.00022569578 -1013.04308248225 -0.042856786474 -1013.04330011692 -0.000217634672 -1013.04359312752 -0.000293010597 -1013.04361244729 -0.000019319767 -1013.04361379662 -0.000001349328 -1013.04361389117 -0.000000094549 -1013.04361390578 -0.000000014613 -1013.04361390585 -0.000000000071 -1013.04361390610 -0.000000000251 -1013.04361391 10 1.009734275449e+03 -4.576641467492e+03 1.466554361861e+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. PT3047.700S Fri Sep 30 00:34:20 2022 -24.65813 -24.65466 -24.64074 -19.16863 -19.15532 -19.15034 -19.14748 -19.14422 -19.14411 -19.14320 -19.13672 -19.13413 -6.86405 -1.20808 -1.16881 -1.16001 -1.06981 -1.04988 -1.04369 -1.03731 -1.03467 -1.02988 -1.02389 -1.01886 -1.01575 -0.59800 -0.59471 -0.57356 -0.57113 -0.56568 -0.55595 -0.55520 -0.55036 -0.54821 -0.54601 -0.52809 -0.50961 -0.50155 -0.46068 -0.45018 -0.44355 -0.43410 -0.42965 -0.42214 -0.41645 -0.41254 -0.41064 -0.39807 -0.39457 -0.38729 -0.38419 -0.37774 -0.37135 -0.35472 -0.35194 -0.34814 -0.34198 -0.34132 -0.33908 -0.33289 -0.33242 -0.01811 0.00237 0.00937 0.02012 0.03829 0.05491 0.05715 0.06623 0.08047 0.08775 0.09414 0.09990 0.11008 0.11415 0.12217 0.12415 0.13398 0.13805 0.14167 0.14815 0.15601 0.15655 0.16390 0.16716 0.17662 0.18010 0.18566 0.18966 0.19570 0.19843 0.19969 0.20204 0.20883 0.21665 0.22215 0.22791 0.23041 0.23649 0.23853 0.24205 0.24794 0.25149 0.25445 0.25883 0.26282 0.26616 0.27004 0.28035 0.28315 0.28571 0.29177 0.29658 0.30375 0.30467 0.31473 0.31829 0.32597 0.33589 0.33916 0.34958 0.36575 0.37202 0.37845 0.38802 0.39279 0.40091 0.40782 0.41428 0.42303 0.43382 0.44014 0.46029 0.46333 0.47662 0.47831 0.49059 0.49532 0.50450 0.50939 0.51253 0.51455 0.52500 0.52911 0.53182 0.53494 0.54205 0.54595 0.56112 0.57033 0.57428 0.58492 0.59035 0.59463 0.60552 0.62620 0.62708 0.63495 0.64876 0.65442 0.66109 0.67344 0.67658 0.68396 0.69085 0.69144 0.70242 0.71408 0.73442 0.74043 0.75642 0.76407 0.77952 0.78195 0.79433 0.80590 0.81650 0.82388 0.82631 0.83198 0.83889 0.84156 0.84503 0.85211 0.86135 0.86664 0.87550 0.88182 0.88743 0.90511 0.90528 0.91386 0.92235 0.92372 0.93478 0.93887 0.94540 0.95951 0.96801 0.97324 0.98305 0.98691 0.99703 1.00391 1.00718 1.00979 1.02451 1.02962 1.03614 1.04147 1.04864 1.05450 1.05907 1.06942 1.07621 1.07834 1.09125 1.09230 1.09462 1.10512 1.11293 1.11433 1.13100 1.13771 1.14439 1.14694 1.15624 1.16834 1.17508 1.18540 1.18912 1.19234 1.19694 1.20958 1.21556 1.22952 1.23457 1.24685 1.25471 1.26791 1.27247 1.27803 1.28242 1.29140 1.29594 1.30389 1.31354 1.31695 1.32673 1.33030 1.34715 1.35605 1.36095 1.36342 1.37842 1.38411 1.38817 1.39156 1.39856 1.40265 1.41450 1.42263 1.42674 1.43452 1.44595 1.46088 1.46924 1.47828 1.49050 1.49327 1.50189 1.50933 1.51769 1.52839 1.53630 1.54779 1.55711 1.56194 1.58442 1.59413 1.60557 1.61372 1.61959 1.63350 1.63641 1.64075 1.66394 1.66991 1.67893 1.69679 1.70783 1.72135 1.72397 1.73471 1.74970 1.77313 1.78524 1.79762 1.80830 1.81745 1.84022 1.85216 1.87164 1.89467 1.90588 1.92725 1.96169 2.00028 2.01735 2.03682 2.04371 2.06544 2.07656 2.08763 2.09570 2.13037 2.16227 2.18448 2.18733 2.20588 2.23575 2.24232 2.26343 2.28527 2.29790 2.32329 2.35196 2.36688 2.42234 2.52556 2.57053 2.60570 2.65337 2.67667 2.68825 2.70667 2.72001 2.72692 2.74394 2.75145 2.77654 2.79986 2.80932 2.82778 2.84335 2.85536 2.87287 2.88245 2.90260 2.94833 2.99268 3.00274 3.01915 3.07713 3.11485 3.13094 3.13977 3.15989 3.17110 3.18594 3.20633 3.23164 3.23825 3.25862 3.26371 3.28045 3.29325 3.30279 3.32022 3.33177 3.33843 3.35581 3.36726 3.38068 3.38741 3.39819 3.40573 3.40867 3.41730 3.42134 3.42963 3.43948 3.45528 3.45844 3.46120 3.47113 3.47756 3.48123 3.48706 3.49233 3.50223 3.52748 3.53189 3.54369 3.55530 3.55945 3.59394 3.62497 3.64100 3.68784 3.69363 3.72130 3.72620 3.78764 3.81674 3.84072 3.85943 3.87083 3.89208 3.92250 3.99762 4.00581 4.01367 4.03220 4.04289 4.07658 4.09921 4.11924 4.13635 4.14477 4.16802 4.17669 4.18317 4.19068 4.22046 4.23842 4.24986 4.26559 4.28811 4.30608 4.32067 4.32713 4.34535 4.37143 4.37355 4.39769 4.41154 4.45346 4.59178 4.60751 4.61655 4.63182 4.64003 4.65479 4.66355 4.68054 4.69198 4.70297 4.71123 4.71979 4.72695 4.73919 4.75906 4.76193 4.78090 4.80450 4.81525 4.81926 4.83050 4.83843 4.84512 4.86021 4.87181 4.88166 4.90874 4.91886 4.95245 4.96374 4.98546 4.99698 5.03924 5.04943 5.06638 5.07205 5.08037 5.08573 5.10490 5.11649 5.12171 5.14237 5.14849 5.14857 5.16599 5.17230 5.17547 5.19117 5.20253 5.20914 5.23406 5.24289 5.25335 5.25586 5.26421 5.27073 5.28663 5.29339 5.30580 5.31566 5.32846 5.32979 5.33921 5.35463 5.36865 5.37802 5.38369 5.38694 5.39792 5.41257 5.41554 5.42880 5.44305 5.44690 5.44891 5.46362 5.48630 5.50296 5.51063 5.51502 5.53510 5.54761 5.55823 5.56785 5.57466 5.57995 5.58981 5.60353 5.61663 5.63361 5.64256 5.66419 5.66797 5.67610 5.70537 5.71492 5.73196 5.73601 5.76350 5.76478 5.77037 5.77557 5.79700 5.80691 5.82357 5.83446 5.84364 5.90573 5.95068 6.09483 6.39690 6.47815 6.49935 6.55330 6.57680 6.61192 6.64317 6.64732 6.65156 6.67164 6.69565 6.71849 6.74779 6.74845 6.76394 6.78926 6.87343 6.89239 6.90251 6.92554 6.93111 6.95044 6.96391 6.97080 6.98839 6.99466 7.00217 7.01030 7.01654 7.01676 7.03646 7.04054 7.06195 7.07145 7.08993 7.13131 7.14227 7.16402 7.19814 7.23504 7.34184 7.38368 7.43232 7.46439 7.48270 7.65660 8.01841 8.05067 14.33455 14.33761 14.34609 14.36691 14.37157 14.37934 14.38288 14.38685 14.39524 14.40853 14.40982 14.41820 14.43012 14.43547 14.43646 14.44229 14.44369 14.44898 14.45016 14.45977 14.46298 14.46842 14.47840 14.48248 14.49315 14.51202 14.60588 14.64568 14.65076 14.65744 14.65891 14.67278 14.69248 14.70244 14.70891 14.80114 14.91872 15.02218 15.03525 15.03748 15.04637 15.06783 15.06990 15.07909 15.08024 16.02179 19.33242 19.36762 19.36913 19.37648 19.39290 19.39427 19.40643 19.45253 19.45611 19.47951 19.50898 19.56794 19.59209 19.63283 19.65450 49.98098 49.99416 50.00190 50.01900 50.02986 50.04795 50.06217 50.06979 50.11624 66.99159 67.06561 67.08920 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.155784 -0.375131 -0.357788 -0.490398 -1.194755 0.653821 0.675618 0.305645 0.276441 0.302555 -0.830321 0.385947 -0.804012 0.395163 0.423570 0.404740 -0.745107 0.463118 -0.569779 0.251546 -0.559163 0.235904 -0.739886 0.270377 0.475577 -0.606851 0.360025 0.236610 -0.607859 0.298377 0.310231 -0.00000 -2.7085 0.0895 -0.3610 2.7339 -78.7064 -68.2608 -83.5838 0.1703 -6.0085 -1.7056 -1.8560 8.5895 -6.7335 0.1703 -6.0085 -1.7056 14.2513 20.4522 9.7428 -11.7370 -18.5573 24.4920 -10.4014 25.4958 -33.5606 -11.0689 -1950.5857 -1478.7654 -593.2449 -127.9166 -121.6327 218.3172 -97.2679 -19.1698 6.6133 -547.0053 -397.0067 -385.5279 43.8125 -26.1287 -24.3871 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-040 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0436139 RMSD=3.019e-09 Dipole=-0.4009496,0.9808006,-0.184989 Quadrupole=-2.3291183,0.221222,2.1078963,4.8897497,5.1361792,-0.452811 PG=C01[X(B1F3H18O9)] 0 0.2040934715 -1.8038036265 -0.2569884378 0 -0.1769364003 -1.9812673268 -1.5886081811 0 0.2503435189 -2.9742337381 0.4645639275 0 1.4902460858 -1.1707807561 -0.2017433393 0 -0.8024798305 -0.879691739 0.380856278 0 -0.5275777956 -0.5098331651 1.3134689235 0 -1.1966148592 -0.1588071217 -0.217773941 0 -0.9239696343 3.4120811603 -0.5338184427 0 0.3465184223 2.9747136382 -2.8229574102 0 2.2363631531 -1.6662349096 1.5560454045 0 -1.8911699368 0.8597179216 -1.1695755342 0 -1.2472616134 1.3980458457 -1.6746688518 0 -0.0108396046 -0.0179701916 2.6054092153 0 0.2532509258 0.9214362339 2.538365597 0 -2.3324430193 0.2660272145 -1.8142264885 0 0.8056183592 -0.5383349893 2.7716164123 0 0.0470271645 2.6292554767 -1.9772092723 0 0.8395672763 2.2623246754 -1.4969417977 0 -1.3664196026 3.3560335161 0.3330426077 0 -2.0253866134 2.6605584314 0.1995323242 0 2.2121376686 -1.6260011073 2.5245144403 0 2.0610631311 -2.5352479529 2.8037106872 0 0.6359431813 2.5859801362 1.9348715136 0 0.9231928485 3.2760267878 2.540802108 0 -0.1450733153 2.9408492602 1.4344627767 0 -2.5418297015 -1.1962927279 -2.823204561 0 -1.7752040841 -1.715019067 -2.5298209565 0 -3.2855015014 -1.8038813692 -2.8691751642 0 1.9138104379 1.6107184484 -0.4141988836 0 1.8925714701 0.6414697186 -0.3803446704 0 1.6790217226 1.9216394447 0.4783877313