Gaussian 16 GINC-CIBELES2-082 LAMSABHI Optimization acidity/ CONF25 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2357,-.3699,-.1138;-2.1004,.4108,-.925;-1.9348,-1.5364,.26;-.1293,-.7408,-.8917;-.7678,.3731,1.0346;-1.4802,.6251,1.6298;2.2101,-.355,1.3095;2.2179,1.2493,-.1796;1.0781,-2.3517,1.7067;-.2553,2.2786,-2.394;.3388,1.586,-2.6995;.9717,2.5129,.1359;.3689,1.8994,.5878;-1.0034,1.7896,-2.0312;.592,2.5616,-.7614;2.7778,.4591,-.3278;2.2238,-.102,-.8794;1.7069,-.6499,2.0894;.8295,-.2657,1.9284;.6465,-3.2008,1.5047;-.2279,-2.9437,1.2038; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141447/Gau-6037.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141447/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF25 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 2 5 5 5 7 7 8 8 9 9 10 10 10 12 12 16 18 20 2 3 4 5 14 6 13 19 16 18 12 16 18 20 11 14 15 13 15 17 19 21 1.4196 1.4104 1.4025 1.4456 2.0805 0.9619 1.9549 1.9386 1.9147 0.9739 1.8026 0.9797 1.8542 0.9736 0.9623 0.9646 1.861 0.9716 0.9756 0.9623 0.9713 0.9598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 6 13 11 11 14 8 8 13 5 2 7 7 8 7 7 9 5 9 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 12 12 12 13 14 16 16 16 18 18 18 19 20 3 4 5 4 5 5 14 6 13 19 13 19 19 14 15 15 13 15 15 12 10 8 17 17 9 19 19 18 21 107.723 108.0011 111.6172 108.6235 112.0257 108.732 110.3128 112.7356 114.0782 117.6187 111.5615 114.2831 83.3125 103.4912 96.1377 95.7555 93.8801 98.2271 102.5814 163.7614 160.8977 92.5272 94.1002 103.1761 106.7243 102.3733 91.286 162.0022 103.6076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 16 12 18 10 16 12 18 10 7 8 9 15 7 8 9 15 18 16 20 12 18 16 20 12 1 1 1 1 1 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 167.1265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.8839 174.5637 167.8537 187.3527 181.6725 183.6334 177.2997 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 6 19 1 6 13 11 11 14 14 13 13 15 15 8 8 17 17 7 19 11 15 8 15 7 9 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 18 18 10 10 12 12 18 18 2 2 2 5 5 5 5 5 5 5 5 5 14 13 13 13 19 19 19 12 12 12 12 16 16 16 16 18 18 18 18 20 20 14 14 13 13 19 19 14 14 14 6 13 19 6 13 19 6 13 19 10 12 12 12 18 18 18 8 13 8 13 7 17 7 17 9 19 9 19 21 21 2 2 5 5 5 5 -161.021 -43.8685 75.6025 63.3937 -65.1924 -160.347 -57.5061 173.9078 78.7531 -177.5684 53.8455 -41.3092 2.01 -22.5297 -151.7084 94.7831 36.4892 172.0968 -77.2302 0.3956 -93.986 104.1287 9.7471 -31.7675 62.1943 -134.5862 -40.6244 128.0802 35.8986 24.9593 -67.2223 -95.419 7.2689 50.3462 -47.3945 -52.3811 46.9473 35.0565 -72.3776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 661.5834318095 21 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= 286 RedAO= T EigKep= 2.32D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 48 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00045 0.00264 0.00326 0.00460 0.00582 0.00625 0.00973 0.01076 0.01209 0.01544 0.01716 0.02042 0.02417 0.02627 0.03234 0.03430 0.04041 0.04354 0.04637 0.04692 0.05520 0.05639 0.05969 0.06093 0.06729 0.07197 0.07451 0.07740 0.08439 0.08731 0.09162 0.09470 0.09670 0.12717 0.14524 0.14898 0.16462 0.17540 0.20028 0.22176 0.26006 0.32342 0.37524 0.43214 0.45853 0.47773 0.50350 0.51446 0.52785 0.52931 0.54295 0.55040 0.55169 0.55433 0.56124 0.75120 -1.65700927e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.71016 2.69822 2.67901 2.72499 3.55259 1.82257 3.51034 3.46389 3.71744 1.84325 3.50532 1.85414 3.55441 1.84850 1.82417 1.83814 3.56633 1.84887 1.84767 1.83043 1.85071 1.83096 1.87354 1.88371 1.95258 1.89102 1.95734 1.90328 1.95670 1.95524 1.95863 2.00770 1.98950 2.01145 1.50001 1.82842 1.91327 1.65988 1.58954 1.80298 1.78826 2.91497 2.97820 1.62971 1.52267 1.78437 1.89176 1.78222 1.53939 2.90620 1.80390 2.77465 2.88665 2.97328 2.88068 3.24738 3.16893 3.23017 3.20662 -2.86930 -0.83435 1.25953 1.08975 -1.17432 -2.85178 -1.01655 3.00256 1.32511 -3.11105 0.90806 -0.76939 -0.86831 -0.30676 -2.55299 1.70772 0.62773 2.94339 -1.33862 -0.39759 -1.99705 1.44967 -0.14979 -0.65177 0.86918 -2.43159 -0.91064 2.27263 0.74633 0.48395 -1.04236 -1.53635 0.22515 2.25870 0.30653 -0.94584 0.86716 0.61034 -1.28205 -0.00003 0.00003 0.00006 0.00004 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00027 0.00019 -0.00006 -0.00002 0.00027 -0.00001 0.00070 0.00015 -0.00040 0.00001 -0.00187 0.00009 -0.00040 0.00000 -0.00002 -0.00007 -0.00027 -0.00000 0.00002 -0.00004 -0.00002 -0.00002 -0.00001 0.00009 0.00006 -0.00013 -0.00007 0.00005 -0.00008 0.00000 0.00019 0.00055 0.00013 -0.00012 -0.00091 0.00009 -0.00028 0.00066 0.00012 0.00069 -0.00009 -0.00071 -0.00050 -0.00007 0.00089 0.00001 -0.00115 -0.00001 0.00061 -0.00051 -0.00002 0.00038 0.00068 0.00006 0.00031 0.00020 0.00045 -0.00020 0.00056 -0.00051 -0.00062 -0.00046 -0.00074 -0.00109 -0.00035 -0.00073 -0.00108 -0.00034 -0.00055 -0.00090 -0.00017 0.00016 0.00256 0.00227 0.00280 -0.00277 -0.00230 -0.00262 -0.00168 -0.00186 -0.00129 -0.00147 0.00050 0.00137 0.00056 0.00142 -0.00000 -0.00073 0.00002 -0.00071 -0.00066 -0.00042 0.00138 0.00144 -0.00220 -0.00146 0.00228 0.00332 -0.00004 -0.00001 0.00009 0.00008 -0.00017 0.00000 -0.00036 0.00020 0.00010 0.00002 0.00037 0.00000 0.00019 0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00005 0.00002 0.00001 0.00004 -0.00003 -0.00009 0.00003 0.00003 0.00000 -0.00004 -0.00007 0.00004 0.00004 -0.00002 0.00015 -0.00006 -0.00006 -0.00002 0.00008 0.00005 -0.00020 -0.00008 -0.00014 0.00001 0.00025 -0.00000 -0.00015 0.00009 0.00002 -0.00014 -0.00011 0.00021 0.00000 0.00011 -0.00031 0.00009 -0.00062 0.00038 0.00047 0.00038 0.00024 0.00031 0.00028 0.00019 0.00026 0.00023 0.00021 0.00028 0.00026 -0.00064 0.00017 0.00019 0.00014 -0.00050 -0.00046 -0.00051 0.00048 0.00052 0.00045 0.00048 0.00001 -0.00011 -0.00006 -0.00019 -0.00019 0.00002 -0.00022 -0.00002 0.00029 0.00025 -0.00008 -0.00022 -0.00034 -0.00038 0.00051 0.00028 -0.00030 0.00018 0.00003 0.00006 0.00011 -0.00001 0.00034 0.00035 -0.00030 0.00003 -0.00149 0.00009 -0.00021 0.00002 -0.00001 -0.00004 -0.00027 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00005 0.00011 0.00007 -0.00009 -0.00010 -0.00003 -0.00005 0.00003 0.00020 0.00052 0.00006 -0.00008 -0.00088 0.00007 -0.00013 0.00059 0.00006 0.00067 -0.00001 -0.00066 -0.00070 -0.00015 0.00075 0.00002 -0.00090 -0.00002 0.00046 -0.00042 0.00001 0.00024 0.00057 0.00027 0.00031 0.00031 0.00014 -0.00011 -0.00007 -0.00012 -0.00015 -0.00008 -0.00050 -0.00078 -0.00007 -0.00054 -0.00082 -0.00011 -0.00034 -0.00062 0.00009 -0.00048 0.00272 0.00245 0.00294 -0.00327 -0.00276 -0.00313 -0.00120 -0.00134 -0.00084 -0.00098 0.00052 0.00125 0.00050 0.00123 -0.00019 -0.00072 -0.00020 -0.00073 -0.00037 -0.00017 0.00129 0.00122 -0.00254 -0.00184 0.00278 0.00360 2.70986 2.69840 2.67904 2.72505 3.55270 1.82256 3.51068 3.46424 3.71714 1.84328 3.50383 1.85424 3.55420 1.84852 1.82417 1.83810 3.56606 1.84888 1.84768 1.83041 1.85070 1.83096 1.87359 1.88381 1.95265 1.89093 1.95724 1.90325 1.95665 1.95527 1.95882 2.00822 1.98957 2.01136 1.49913 1.82849 1.91314 1.66047 1.58960 1.80366 1.78825 2.91431 2.97751 1.62956 1.52342 1.78438 1.89086 1.78221 1.53985 2.90578 1.80391 2.77490 2.88722 2.97355 2.88099 3.24769 3.16907 3.23006 3.20655 -2.86942 -0.83451 1.25945 1.08925 -1.17510 -2.85185 -1.01709 3.00174 1.32499 -3.11139 0.90744 -0.76930 -0.86879 -0.30403 -2.55054 1.71066 0.62446 2.94063 -1.34176 -0.39878 -1.99839 1.44883 -0.15078 -0.65125 0.87043 -2.43109 -0.90940 2.27244 0.74561 0.48375 -1.04308 -1.53672 0.22498 2.25999 0.30775 -0.94839 0.86532 0.61313 -1.27845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.001797 0.000593 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.234749e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 5 7 7 8 8 9 9 10 10 10 12 12 16 18 20 2 3 4 5 14 6 13 19 16 18 12 16 18 20 11 14 15 13 15 17 19 21 1.4342 1.4278 1.4177 1.442 1.88 0.9645 1.8576 1.833 1.9672 0.9754 1.8549 0.9812 1.8809 0.9782 0.9653 0.9727 1.8872 0.9784 0.9777 0.9686 0.9794 0.9689 -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|-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 2 2 2 3 3 4 1 1 1 1 6 6 13 11 11 14 8 8 13 5 2 7 7 8 7 7 9 5 9 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 12 12 12 13 14 16 16 16 18 18 18 19 20 3 4 5 4 5 5 14 6 13 19 13 19 19 14 15 15 13 15 15 12 10 8 17 17 9 19 19 18 21 107.346 107.9285 111.8746 108.3474 112.1474 109.0498 112.1108 112.0271 112.221 115.0327 113.9902 115.2475 85.9441 104.7608 109.6223 95.1039 91.0741 103.3034 102.4598 167.0154 170.6386 93.3756 87.2423 102.2368 108.3899 102.1139 88.2005 166.5129 103.3558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 16 12 18 10 16 12 18 7 8 9 15 7 8 9 18 16 20 12 18 16 20 1 1 1 1 1 1 1 -1 -1 -1 -1 -2 -2 -2 158.9759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.3929 170.3566 165.0506 186.0613 181.5664 185.0751 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 6 19 1 6 13 11 11 14 14 13 13 15 15 8 8 17 17 7 19 11 15 8 15 7 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 18 18 10 10 12 12 18 2 2 2 5 5 5 5 5 5 5 5 5 14 13 13 13 19 19 19 12 12 12 12 16 16 16 16 18 18 18 18 20 20 14 14 13 13 19 14 14 14 6 13 19 6 13 19 6 13 19 10 12 12 12 18 18 18 8 13 8 13 7 17 7 17 9 19 9 19 21 21 2 2 5 5 5 -164.3987 -47.8048 72.166 62.4381 -67.2836 -163.3947 -58.2442 172.0341 75.923 -178.25 52.0283 -44.0828 -49.7508 -17.5758 -146.2757 97.845 35.9661 168.6438 -76.6975 -22.78 -114.4225 83.0599 -8.5826 -37.3439 49.8002 -139.3197 -52.1757 130.2122 42.7614 27.7282 -59.7226 -88.0265 12.9004 129.4139 17.5629 -54.1927 49.6844 34.9701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0214166251 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2357,-.3699,-.1138;-2.1004,.4109,-.925;-1.9348,-1.5364,.26;-.1293,-.7408,-.8917;-.7678,.3731,1.0346;-1.4802,.6251,1.6298;2.2101,-.3551,1.3095;2.2179,1.2493,-.1796;1.0781,-2.3517,1.7066;-.2553,2.2786,-2.394;.3388,1.586,-2.6995;.9717,2.5129,.1359;.3689,1.8994,.5878;-1.0034,1.7896,-2.0312;.592,2.5616,-.7614;2.7778,.4591,-.3278;2.2238,-.102,-.8794;1.7069,-.6499,2.0894;.8295,-.2657,1.9284;.6465,-3.2008,1.5047;-.2279,-2.9437,1.2038; 0.000000 1.419636 0.000000 1.410374 2.285505 0.000000 1.402488 2.283185 2.284619 0.000000 1.445612 2.370077 2.368159 2.314944 0.000000 2.022316 2.637680 2.599079 3.169896 0.961866 0.000000 3.728269 4.915339 4.435953 3.235214 3.077981 3.831668 0.000000 3.814961 4.461706 5.019821 3.158570 3.340141 4.164036 2.188900 0.000000 3.548953 4.965886 3.440182 3.286929 3.359087 3.925806 2.329360 4.221865 0.000000 3.629822 3.008538 4.941593 3.374860 3.955888 4.519423 5.170142 3.475610 6.327164 0.000000 3.604302 3.237266 4.865989 2.983522 4.079143 4.793189 4.831347 3.161424 5.955375 0.962257 0.000000 3.639516 3.870713 4.986046 3.585334 2.900430 3.436162 3.337105 1.802599 5.113034 2.821500 3.049494 0.000000 2.866563 3.256113 4.149681 3.067202 1.954864 2.475624 2.998916 2.104839 4.452720 3.069968 3.302385 0.971574 0.000000 2.897277 2.080452 4.144857 2.909555 3.385471 3.871226 5.107532 3.754664 5.954379 0.964594 1.513098 3.020090 2.958877 0.000000 3.514803 3.449880 4.921569 3.382727 3.140726 3.709636 3.926044 2.168953 5.519781 1.861009 2.184542 0.975555 1.519403 2.180330 0.000000 4.103890 4.914923 5.151387 3.195114 3.799377 4.689391 1.914682 0.979718 3.863803 4.096262 3.583815 2.774037 2.952243 4.355397 3.063719 0.000000 3.553340 4.354754 4.544198 2.438219 3.583115 4.532528 2.203525 1.521740 3.614071 3.755920 3.116944 3.071851 3.098197 3.913999 3.125916 0.962308 0.000000 3.686686 4.970688 4.170707 3.502383 2.878092 3.463289 0.973912 3.002747 1.854210 5.703299 5.459416 3.789490 3.247161 5.502448 4.436662 2.867066 3.062914 0.000000 2.906292 4.145363 3.469810 3.016246 1.938641 2.493435 1.515686 2.943927 2.112424 5.131640 5.008752 3.309713 2.587885 4.823148 3.909630 3.067938 3.139240 0.971289 0.000000 3.765089 5.147105 3.313978 3.520755 3.872186 4.379027 3.252852 5.010867 0.973620 6.785018 6.378332 5.884343 5.189373 6.334704 6.192154 4.614669 4.215907 2.823700 2.971124 0.000000 3.062020 4.392146 2.405128 3.041940 3.364711 3.806066 3.557561 5.047440 1.519499 6.341711 6.006255 5.688069 4.918480 5.785386 5.902737 4.791582 4.292499 3.128793 2.968965 0.959805 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0965,-1.3314,.1156;-1.0788,-2.1268,.1517;1.2031,-2.2033,.0494;.0627,-.561,-1.0559;.1736,-.443,1.2534;.2375,-.9144,2.0894;1.1928,2.232,.1224;-.9628,2.3154,-.2487;2.9562,.7457,-.2051;-3.2755,-.2441,-.6737;-2.825,.0684,-1.4645;-1.9354,1.5383,1.055;-1.2307,.9161,1.3006;-2.7363,-.9911,-.3879;-2.514,.992,.4907;-.3467,2.6061,-.9528;-.2452,1.8175,-1.4949;1.8289,1.8588,.7585;1.3441,1.096,1.1143;3.5019,.0772,-.6559;3.0432,-.7467,-.4769; 0.9301067 0.7278273 0.5015790 -24.63266 -24.63102 -24.63071 -19.13162 -19.11815 -19.11454 -19.11326 -19.11141 -19.10844 -6.83857 -1.18978 -1.14411 -1.14294 -1.02469 -1.01603 -1.00737 -1.00033 -0.99743 -0.98968 -0.56395 -0.53681 -0.52525 -0.52349 -0.52200 -0.51832 -0.51372 -0.49294 -0.48695 -0.42932 -0.41782 -0.40842 -0.40587 -0.40356 -0.40106 -0.39912 -0.39422 -0.37614 -0.37305 -0.35983 -0.34553 -0.32687 -0.31842 -0.31607 -0.31499 -0.31350 -0.30798 -0.00432 0.02243 0.02929 0.03259 0.07912 0.08497 0.09031 0.09621 0.10794 0.13546 0.13898 0.14140 0.14442 0.14747 0.15989 0.16226 0.16831 0.17110 0.18004 0.19092 0.19958 0.20632 0.21354 0.22095 0.22809 0.23329 0.23591 0.24293 0.24611 0.24969 0.26539 0.26685 0.27395 0.27960 0.28327 0.28851 0.29425 0.29831 0.30700 0.32177 0.33133 0.33769 0.35672 0.36094 0.37591 0.40793 0.41904 0.42741 0.44469 0.46718 0.47751 0.48666 0.49786 0.51367 0.51896 0.52611 0.53044 0.54854 0.55070 0.56626 0.57691 0.59594 0.60475 0.62403 0.63524 0.64669 0.65999 0.66314 0.68997 0.75852 0.93617 0.95527 0.96315 0.96848 0.97979 0.99080 0.99611 1.01206 1.01558 1.02588 1.04256 1.05090 1.05464 1.06701 1.07628 1.08524 1.10477 1.12410 1.13128 1.21016 1.22726 1.23499 1.25818 1.27262 1.29314 1.31489 1.31740 1.33169 1.34382 1.35582 1.36028 1.36597 1.38004 1.38843 1.40125 1.40819 1.41664 1.42432 1.43430 1.44347 1.46199 1.47435 1.48013 1.48676 1.51019 1.53152 1.54002 1.54480 1.59632 1.61734 1.62319 1.63100 1.69188 1.69697 1.72851 1.73579 1.76839 1.77921 1.80960 1.81821 1.95999 2.01227 2.02958 2.06524 2.08217 2.13770 2.15161 2.17815 2.18701 2.24121 2.29535 2.31926 2.33368 2.33838 2.37550 2.39909 2.45170 2.54048 2.61222 2.62152 2.65885 2.67946 2.69292 2.71893 2.72913 2.77566 2.78075 2.78757 3.07155 3.09558 3.10882 3.12564 3.12840 3.13844 3.14811 3.15173 3.15815 3.15934 3.16528 3.17629 3.24594 3.33169 3.33592 3.35656 3.37626 3.39781 3.53983 3.66858 3.68625 3.71470 3.75588 3.79067 3.79738 3.81415 3.81871 3.82588 3.84829 3.85532 3.87360 3.88503 3.90729 3.91848 3.93174 3.93507 3.95591 3.97594 3.98526 4.11953 4.24328 4.26831 4.37506 4.66148 4.67480 4.95338 5.02097 5.03392 5.05405 5.06183 5.11163 5.31868 5.35824 5.37447 5.40155 5.44933 5.49063 5.58918 5.61994 5.70632 5.72111 5.72649 5.77263 6.32223 6.33747 6.35898 6.41052 6.42885 6.46149 6.46960 6.60042 6.61081 14.58302 49.89224 49.89821 49.91251 49.91969 49.94242 49.96787 66.83438 66.85561 66.86684 1-A. -4.5492 -2.3277 1.1394 5.2356 -106.2323 -93.2314 -62.1905 -1.9229 8.6157 -5.7960 -19.0142 -6.0133 25.0275 -1.9229 8.6157 -5.7960 -55.6691 -39.3900 3.8632 -0.0788 -22.7909 6.3256 -9.3124 -20.0065 -0.4288 1.9543 -2071.6645 -1201.0120 -275.5622 -50.6053 71.9698 10.9245 18.9837 37.9794 -30.3012 -441.3484 -318.9332 -239.9762 -34.2437 -8.1046 0.4377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0335,-.4164,-.1433;-1.9197,.3036,-1.011;-1.6932,-1.6263,.2302;.127,-.7517,-.8854;-.6484,.369,1.0031;-1.4053,.5987,1.5549;2.2614,-.3823,1.442;2.2878,1.166,-.1895;.9606,-2.3354,1.8165;-.5185,2.4176,-2.2981;-.0097,2.0489,-3.0309;1.0016,2.4704,.1022;.4137,1.8197,.536;-1.034,1.6685,-1.9527;.5862,2.5772,-.7764;2.771,.3225,-.3225;2.0853,-.25,-.6972;1.6781,-.6354,2.1816;.8206,-.2489,1.9086;.4301,-3.1266,1.5943;-.3337,-2.7593,1.1247; 0.000000 1.434155 0.000000 1.427835 2.305763 0.000000 1.417673 2.306152 2.307132 0.000000 1.442001 2.382684 2.381276 2.328869 0.000000 2.013142 2.633621 2.605510 3.182259 0.964460 0.000000 3.656603 4.895916 4.319190 3.179518 3.037150 3.797359 0.000000 3.679281 4.372890 4.880783 2.971703 3.267835 4.123571 2.249402 0.000000 3.391098 4.822376 3.172044 3.240926 3.250269 3.778166 2.376310 4.247968 0.000000 3.597202 2.844100 4.911772 3.529362 3.887332 4.352095 5.436567 3.726714 6.458214 0.000000 3.932400 3.282388 5.193841 3.530503 4.416175 5.008036 5.574524 3.759178 6.607576 0.965310 0.000000 3.540550 3.803780 4.905279 3.481682 2.819540 3.377385 3.394115 1.854937 5.102518 2.841740 3.319174 0.000000 2.748826 3.183864 4.050671 2.952084 1.857594 2.416128 3.013939 2.113305 4.382165 3.042873 3.599274 0.978380 0.000000 2.760554 1.879950 4.006925 2.888600 3.251735 3.685876 5.156510 3.794175 5.849453 0.972700 1.535067 3.001581 2.883131 0.000000 3.462032 3.391743 4.886565 3.362141 3.092997 3.649022 4.060347 2.287234 5.567450 1.887220 2.391020 0.977744 1.525121 2.198718 0.000000 3.879690 4.741032 4.902306 2.908869 3.667629 4.587187 1.967184 0.981171 3.862254 4.371917 4.248291 2.815061 2.921582 4.352848 3.172252 0.000000 3.171990 4.055322 4.126990 2.030354 3.278332 4.239917 2.150511 1.517828 3.454362 4.056985 3.888437 3.035457 2.932401 3.871327 3.201051 0.968624 0.000000 3.578508 4.900920 4.019402 3.438940 2.794708 3.379779 0.975408 3.039611 1.880911 5.849293 6.101167 3.798370 3.214711 5.454900 4.501451 2.895282 2.932927 0.000000 2.770590 4.042188 3.321720 2.922464 1.833012 2.407948 1.520361 2.925225 2.093148 5.157574 5.510735 3.269647 2.515735 4.693182 3.905295 3.018017 2.896542 0.979355 0.000000 3.536437 4.906684 2.935989 3.446933 3.705674 4.153068 3.302735 5.005950 0.978184 6.840227 6.954927 5.820576 5.058272 6.141460 6.178807 4.588029 4.033079 2.847495 2.920996 0.000000 2.754415 4.056887 1.982962 2.878151 3.146476 3.551002 3.533482 4.899770 1.527570 6.208891 6.363385 5.493484 4.676818 5.437501 5.739225 4.607717 3.932938 3.110475 2.872095 0.968900 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0763,-1.1951,.0839;-1.1101,-2.0006,.1048;1.1927,-2.083,.022;.0565,-.4196,-1.1027;.1464,-.3123,1.222;.1895,-.7977,2.0542;1.3489,2.2329,.0817;-.8402,2.3316,-.4259;2.9918,.5264,-.1064;-3.3969,-.3794,-.3755;-3.4609,-.2097,-1.3236;-1.8786,1.6296,.9415;-1.1714,.9962,1.1782;-2.6525,-.9988,-.2842;-2.5198,1.0627,.4687;-.1776,2.4796,-1.1343;-.0109,1.5795,-1.4508;1.9111,1.8035,.7532;1.3405,1.069,1.0598;3.4416,-.2614,-.4724;2.7843,-.9649,-.3642; 1.0070236 0.7254245 0.5145694 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.43D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 -1.78980341e+00 -9.15782478e-01 4.48291035e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.002274414 0.003756213 0.005530828 -0.005664361 0.006442238 -0.005824947 -0.004641304 -0.008360584 0.003408163 0.009348178 -0.001878131 -0.004840312 0.005533370 0.002249991 0.002462982 -0.002090770 -0.000095589 0.000320931 0.002459326 0.001256010 -0.002411445 -0.001502129 0.003003389 0.000893161 0.002879827 0.004658913 0.001282799 0.001274825 0.004266771 -0.000446034 0.003054156 -0.002475828 -0.002285063 0.002646444 0.001949461 0.001065025 -0.003110270 -0.004028150 0.002253501 -0.005022084 -0.003389135 0.003070161 -0.001037262 0.001072457 -0.002469044 0.003663637 -0.001038137 0.001541518 -0.002573771 -0.002992469 -0.002581784 0.001377158 -0.002506406 0.002839595 -0.005187048 0.001994952 -0.001939421 0.002549847 -0.005559141 0.000979538 -0.006232183 0.001673175 -0.002850148 0.009348178 0.003550988 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.144321918566 -783.144322603432 -0.000000684866 -783.144322604523 -0.000000001091 -783.144322610815 -0.000000006292 -783.144322611200 -0.000000000386 -783.144322611197 0.000000000004 -783.144322611 6 7.806457978661e+02 -3.210316606960e+03 9.773713927880e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT18358.400S Wed Jun 28 09:13:33 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.992445 -0.473989 -0.453799 -0.494761 -0.835292 0.321976 0.370750 0.394725 0.400138 -0.613511 0.300489 -0.785658 0.368759 0.315228 0.395862 -0.687738 0.300255 -0.754639 0.356189 -0.725637 0.308211 -1.00000 -24.64114 -24.64008 -24.63967 -19.12805 -19.11802 -19.11577 -19.11198 -19.11169 -19.10894 -6.85179 -1.19413 -1.15089 -1.14958 -1.01832 -1.01354 -1.00451 -1.00239 -0.99414 -0.98872 -0.57207 -0.54078 -0.52768 -0.52331 -0.52036 -0.51498 -0.50782 -0.49745 -0.49008 -0.43656 -0.42142 -0.41347 -0.40857 -0.40478 -0.40237 -0.40161 -0.39089 -0.37769 -0.37634 -0.36714 -0.35284 -0.32448 -0.31836 -0.31541 -0.31282 -0.31238 -0.31026 -0.00266 0.02432 0.03074 0.03312 0.07901 0.08847 0.09178 0.10382 0.11180 0.13600 0.13627 0.14553 0.14830 0.15257 0.16102 0.16543 0.17173 0.17975 0.18503 0.19175 0.19284 0.19955 0.21269 0.22566 0.23068 0.23612 0.23923 0.24164 0.24597 0.25064 0.26398 0.26725 0.27171 0.27385 0.27989 0.28606 0.29714 0.30278 0.30729 0.31293 0.32912 0.33605 0.34428 0.35575 0.37269 0.39025 0.40868 0.43774 0.44271 0.45774 0.47646 0.49509 0.50025 0.50530 0.52578 0.53767 0.53895 0.54860 0.55308 0.56316 0.56703 0.59107 0.60488 0.62785 0.64166 0.65199 0.65664 0.66416 0.68633 0.75710 0.93145 0.95387 0.96582 0.97500 0.98391 0.98820 1.00581 1.01589 1.03608 1.03950 1.04250 1.05455 1.05604 1.05962 1.08586 1.10379 1.10548 1.11803 1.14561 1.21123 1.21875 1.22908 1.25917 1.26216 1.29524 1.30384 1.32071 1.33928 1.34382 1.35078 1.35526 1.37210 1.37775 1.38406 1.38729 1.40965 1.41150 1.41742 1.43309 1.44333 1.45943 1.46268 1.47229 1.49672 1.50466 1.52338 1.53252 1.55318 1.61153 1.62078 1.62641 1.65057 1.69845 1.70523 1.71571 1.73985 1.76312 1.79791 1.81695 1.83663 1.91273 2.02800 2.03372 2.10173 2.11057 2.14200 2.16079 2.21941 2.22930 2.26237 2.27578 2.30394 2.33363 2.36772 2.38256 2.39140 2.47117 2.55470 2.56524 2.61214 2.65389 2.66268 2.70283 2.72193 2.72641 2.77199 2.79483 2.81164 3.07163 3.08821 3.09623 3.12019 3.12565 3.13039 3.14602 3.14929 3.15289 3.15903 3.16196 3.17521 3.23896 3.31569 3.33473 3.36725 3.37658 3.40560 3.53420 3.66232 3.69331 3.70698 3.73929 3.78297 3.78630 3.80684 3.81913 3.82879 3.84881 3.85941 3.87465 3.89657 3.90333 3.91855 3.93010 3.93699 3.94857 3.96357 3.97300 4.10123 4.21270 4.24279 4.35800 4.64659 4.66812 4.95418 5.01085 5.03745 5.04408 5.06299 5.11880 5.32670 5.36189 5.36883 5.40803 5.44307 5.47041 5.58136 5.63378 5.68318 5.70015 5.71276 5.75845 6.31726 6.33910 6.40169 6.40872 6.43771 6.46074 6.48239 6.62080 6.64743 14.55234 49.88502 49.89248 49.90367 49.91567 49.93299 49.97397 66.82662 66.84792 66.86581 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 B F F F O H H H H O H O H H H O H O H O H 0.976449 -0.446675 -0.437933 -0.498364 -0.820402 0.337801 0.350840 0.373092 0.386685 -0.649911 0.308880 -0.779117 0.369607 0.311796 0.393740 -0.679792 0.310554 -0.760365 0.372688 -0.729891 0.310319 -1.00000 -2.14200356e+00 -1.00826961e+00 3.60548386e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4444 -2.5628 0.9164 6.0868 -104.1201 -91.3059 -62.9967 0.5228 10.5901 -3.8926 -17.9792 -5.1650 23.1442 0.5228 10.5901 -3.8926 -81.4333 -38.8640 7.4236 0.5824 -5.2781 -20.5540 -13.1295 -25.6759 2.5617 -3.4488 -2020.6661 -1083.7730 -267.3332 -13.3151 135.1578 3.0704 22.1487 33.0891 -14.8864 -442.2892 -285.4005 -238.2705 -33.6084 -4.7588 7.8009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1443226 5.17E-9 2.165E-5 0.4747511,-12.2838234,11.8090723,-1.462562,-9.4601176,8.8518722 C01 [X(B1F3H11O6)] -1.3137306 1.5996627 -1.2041483 -0.000083638 0.000037846 -0.000046940 0.000020197 0.000005634 0.000027389 -0.000016189 -0.000019367 0.000022448 0.000044261 -0.000011189 -0.000020653 -0.000004059 0.000008833 0.000010121 0.000010699 0.000007320 0.000012378 0.000018271 -0.000003749 -0.000017763 -0.000011904 0.000013859 0.000013337 0.000004361 0.000005787 -0.000006421 -0.000012686 0.000020924 -0.000001464 0.000006643 -0.000003037 -0.000002362 -0.000006502 -0.000004733 -0.000037989 0.000040318 -0.000025769 0.000032741 -0.000010638 -0.000021288 0.000008659 0.000001989 0.000017091 0.000007982 0.000016451 -0.000020047 -0.000004182 -0.000011821 -0.000009875 -0.000020117 -0.000003074 -0.000024040 0.000015302 0.000019249 0.000039854 0.000010437 0.000003050 -0.000022812 0.000010397 -0.000024977 0.000008758 -0.000013301 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0335,-.4164,-.1433;-1.9197,.3036,-1.011;-1.6932,-1.6263,.2302;.127,-.7517,-.8854;-.6484,.369,1.0031;-1.4053,.5987,1.5549;2.2614,-.3823,1.442;2.2878,1.166,-.1895;.9606,-2.3354,1.8165;-.5185,2.4176,-2.2981;-.0097,2.0489,-3.0309;1.0016,2.4704,.1022;.4137,1.8197,.536;-1.034,1.6685,-1.9527;.5862,2.5772,-.7764;2.771,.3225,-.3225;2.0853,-.25,-.6972;1.6781,-.6354,2.1816;.8206,-.2489,1.9086;.4301,-3.1266,1.5943;-.3337,-2.7593,1.1247; Gaussian 16 GINC-CIBELES2-082 LAMSABHI Optimization acidity/ CONF25 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0335,-.4164,-.1433;-1.9197,.3036,-1.011;-1.6932,-1.6263,.2302;.127,-.7517,-.8854;-.6484,.369,1.0031;-1.4053,.5987,1.5549;2.2614,-.3823,1.442;2.2878,1.166,-.1895;.9606,-2.3354,1.8165;-.5185,2.4176,-2.2981;-.0097,2.0489,-3.0309;1.0016,2.4704,.1022;.4137,1.8197,.536;-1.034,1.6685,-1.9527;.5862,2.5772,-.7764;2.771,.3225,-.3225;2.0853,-.25,-.6972;1.6781,-.6354,2.1816;.8206,-.2489,1.9086;.4301,-3.1266,1.5943;-.3337,-2.7593,1.1247; Optimization acidity/ CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/water/CONF25/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 1 1 1 1 2 5 5 5 7 7 8 8 9 9 10 10 10 12 12 16 18 20 2 3 4 5 14 6 13 19 16 18 12 16 18 20 11 14 15 13 15 17 19 21 1.4342 1.4278 1.4177 1.442 1.88 0.9645 1.8576 1.833 1.9672 0.9754 1.8549 0.9812 1.8809 0.9782 0.9653 0.9727 1.8872 0.9784 0.9777 0.9686 0.9794 0.9689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 6 6 13 11 11 14 8 8 13 5 2 7 7 8 7 7 9 5 9 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 12 12 12 13 14 16 16 16 18 18 18 19 20 3 4 5 4 5 5 14 6 13 19 13 19 19 14 15 15 13 15 15 12 10 8 17 17 9 19 19 18 21 107.346 107.9285 111.8746 108.3474 112.1474 109.0498 112.1108 112.0271 112.221 115.0327 113.9902 115.2475 85.9441 104.7608 109.6223 95.1039 91.0741 103.3034 102.4598 167.0154 170.6386 93.3756 87.2423 102.2368 108.3899 102.1139 88.2005 166.5129 103.3558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 16 12 18 10 16 12 18 10 7 8 9 15 7 8 9 15 18 16 20 12 18 16 20 12 1 1 1 1 1 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 158.9759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.3929 170.3566 165.0506 186.0613 181.5664 185.0751 183.7258 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 6 19 1 6 13 11 11 14 14 13 13 15 15 8 8 17 17 7 19 11 15 8 15 7 9 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 18 18 10 10 12 12 18 18 2 2 2 5 5 5 5 5 5 5 5 5 14 13 13 13 19 19 19 12 12 12 12 16 16 16 16 18 18 18 18 20 20 14 14 13 13 19 19 14 14 14 6 13 19 6 13 19 6 13 19 10 12 12 12 18 18 18 8 13 8 13 7 17 7 17 9 19 9 19 21 21 2 2 5 5 5 5 -164.3987 -47.8048 72.166 62.4381 -67.2836 -163.3947 -58.2442 172.0341 75.923 -178.25 52.0283 -44.0828 -49.7508 -17.5758 -146.2757 97.845 35.9661 168.6438 -76.6975 -22.78 -114.4225 83.0599 -8.5826 -37.3439 49.8002 -139.3197 -52.1757 130.2122 42.7614 27.7282 -59.7226 -88.0265 12.9004 129.4139 17.5629 -54.1927 49.6844 34.9701 -73.456 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00021 0.00022 0.00159 0.00179 0.00188 0.00314 0.00362 0.00416 0.00469 0.00506 0.00545 0.00770 0.00832 0.00900 0.00988 0.01063 0.01104 0.01173 0.01187 0.01317 0.01410 0.01485 0.01558 0.01704 0.01764 0.02040 0.02658 0.03001 0.03842 0.04615 0.05864 0.06064 0.06272 0.06741 0.06964 0.09518 0.12986 0.14264 0.15917 0.18325 0.21895 0.23854 0.26702 0.31796 0.37792 0.41027 0.44733 0.46626 0.47296 0.48122 0.48430 0.49309 0.50665 0.51197 0.52710 0.52807 Angle between quadratic step and forces= 82.34 degrees. 1 2 3 0.00098470 0.00000481 0.00000000 0.00001364 0.00000170 0.00000170 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.71016 2.69822 2.67901 2.72499 3.55259 1.82257 3.51034 3.46389 3.71744 1.84325 3.50532 1.85414 3.55441 1.84850 1.82417 1.83814 3.56633 1.84887 1.84767 1.83043 1.85071 1.83096 1.87354 1.88371 1.95258 1.89102 1.95734 1.90328 1.95670 1.95524 1.95863 2.00770 1.98950 2.01145 1.50001 1.82842 1.91327 1.65988 1.58954 1.80298 1.78826 2.91497 2.97820 1.62971 1.52267 1.78437 1.89176 1.78222 1.53939 2.90620 1.80390 2.77465 2.88665 2.97328 2.88068 3.24738 3.16893 3.23017 3.20662 -2.86930 -0.83435 1.25953 1.08975 -1.17432 -2.85178 -1.01655 3.00256 1.32511 -3.11105 0.90806 -0.76939 -0.86831 -0.30676 -2.55299 1.70772 0.62773 2.94339 -1.33862 -0.39759 -1.99705 1.44967 -0.14979 -0.65177 0.86918 -2.43159 -0.91064 2.27263 0.74633 0.48395 -1.04236 -1.53635 0.22515 2.25870 0.30653 -0.94584 0.86716 0.61034 -1.28205 -0.00003 0.00003 0.00006 0.00004 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00013 0.00023 0.00008 -0.00114 -0.00001 -0.00014 0.00159 -0.00052 0.00006 -0.00052 0.00007 0.00055 0.00002 0.00003 0.00005 0.00060 0.00002 -0.00002 0.00002 -0.00006 0.00005 0.00006 0.00008 0.00008 -0.00003 -0.00006 -0.00013 0.00007 0.00012 0.00021 0.00152 0.00018 -0.00013 -0.00236 0.00001 -0.00214 -0.00011 -0.00078 0.00151 0.00021 -0.00027 -0.00075 -0.00028 0.00104 0.00001 -0.00071 -0.00003 0.00047 -0.00105 0.00007 0.00004 -0.00000 0.00108 0.00068 0.00072 -0.00006 -0.00006 -0.00160 0.00049 0.00053 0.00047 -0.00043 -0.00096 0.00106 -0.00052 -0.00105 0.00097 -0.00036 -0.00089 0.00113 -0.00820 0.01026 0.00974 0.01094 -0.01150 -0.00982 -0.01079 -0.00089 -0.00034 -0.00108 -0.00053 0.00063 0.00166 0.00060 0.00163 -0.00083 -0.00131 -0.00085 -0.00133 0.00043 0.00069 0.00564 0.00793 -0.01014 -0.00876 0.01027 0.01089 -0.00023 0.00013 0.00023 0.00008 -0.00114 -0.00001 -0.00015 0.00159 -0.00051 0.00006 -0.00052 0.00007 0.00055 0.00002 0.00003 0.00005 0.00060 0.00001 -0.00002 0.00002 -0.00006 0.00005 0.00006 0.00008 0.00007 -0.00003 -0.00006 -0.00013 0.00007 0.00012 0.00021 0.00152 0.00018 -0.00012 -0.00236 0.00001 -0.00214 -0.00011 -0.00078 0.00151 0.00021 -0.00028 -0.00075 -0.00028 0.00104 0.00001 -0.00071 -0.00004 0.00047 -0.00105 0.00007 0.00004 -0.00000 0.00108 0.00068 0.00073 -0.00006 -0.00006 -0.00160 0.00049 0.00053 0.00047 -0.00043 -0.00096 0.00106 -0.00052 -0.00105 0.00097 -0.00036 -0.00089 0.00113 -0.00820 0.01026 0.00974 0.01094 -0.01150 -0.00982 -0.01078 -0.00089 -0.00034 -0.00108 -0.00053 0.00063 0.00166 0.00060 0.00163 -0.00084 -0.00131 -0.00085 -0.00133 0.00043 0.00069 0.00564 0.00793 -0.01014 -0.00876 0.01027 0.01089 2.70993 2.69834 2.67924 2.72507 3.55145 1.82256 3.51020 3.46548 3.71692 1.84332 3.50480 1.85421 3.55495 1.84852 1.82420 1.83819 3.56693 1.84889 1.84765 1.83045 1.85065 1.83100 1.87360 1.88379 1.95266 1.89099 1.95728 1.90315 1.95677 1.95536 1.95883 2.00922 1.98968 2.01132 1.49764 1.82843 1.91112 1.65976 1.58876 1.80449 1.78847 2.91469 2.97746 1.62943 1.52371 1.78438 1.89105 1.78219 1.53986 2.90515 1.80396 2.77469 2.88665 2.97437 2.88136 3.24811 3.16888 3.23012 3.20502 -2.86881 -0.83382 1.26000 1.08932 -1.17528 -2.85071 -1.01707 3.00151 1.32608 -3.11141 0.90717 -0.76826 -0.87652 -0.29650 -2.54325 1.71866 0.61622 2.93357 -1.34941 -0.39848 -1.99739 1.44859 -0.15032 -0.65114 0.87084 -2.43099 -0.90901 2.27180 0.74502 0.48309 -1.04368 -1.53592 0.22584 2.26434 0.31446 -0.95599 0.85839 0.62061 -1.27116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.003535 0.000986 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.584024e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 669.1688715580 21 21 21 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) -0.0221404698 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.434155 0.000000 1.427835 2.305763 0.000000 1.417673 2.306152 2.307132 0.000000 1.442001 2.382684 2.381276 2.328869 0.000000 2.013142 2.633621 2.605510 3.182259 0.964460 0.000000 3.656603 4.895916 4.319190 3.179518 3.037150 3.797359 0.000000 3.679281 4.372890 4.880783 2.971703 3.267835 4.123571 2.249402 0.000000 3.391098 4.822376 3.172044 3.240926 3.250269 3.778166 2.376310 4.247968 0.000000 3.597202 2.844100 4.911772 3.529362 3.887332 4.352095 5.436567 3.726714 6.458214 0.000000 3.932400 3.282388 5.193841 3.530503 4.416175 5.008036 5.574524 3.759178 6.607576 0.965310 0.000000 3.540550 3.803780 4.905279 3.481682 2.819540 3.377385 3.394115 1.854937 5.102518 2.841740 3.319174 0.000000 2.748826 3.183864 4.050671 2.952084 1.857594 2.416128 3.013939 2.113305 4.382165 3.042873 3.599274 0.978380 0.000000 2.760554 1.879950 4.006925 2.888600 3.251735 3.685876 5.156510 3.794175 5.849453 0.972700 1.535067 3.001581 2.883131 0.000000 3.462032 3.391743 4.886565 3.362141 3.092997 3.649022 4.060347 2.287234 5.567450 1.887220 2.391020 0.977744 1.525121 2.198718 0.000000 3.879690 4.741032 4.902306 2.908869 3.667629 4.587187 1.967184 0.981171 3.862254 4.371917 4.248291 2.815061 2.921582 4.352848 3.172252 0.000000 3.171990 4.055322 4.126990 2.030354 3.278332 4.239917 2.150511 1.517828 3.454362 4.056985 3.888437 3.035457 2.932401 3.871327 3.201051 0.968624 0.000000 3.578508 4.900920 4.019402 3.438940 2.794708 3.379779 0.975408 3.039611 1.880911 5.849293 6.101167 3.798370 3.214711 5.454900 4.501451 2.895282 2.932927 0.000000 2.770590 4.042188 3.321720 2.922464 1.833012 2.407948 1.520361 2.925225 2.093148 5.157574 5.510735 3.269647 2.515735 4.693182 3.905295 3.018017 2.896542 0.979355 0.000000 3.536437 4.906684 2.935989 3.446933 3.705674 4.153068 3.302735 5.005950 0.978184 6.840227 6.954927 5.820576 5.058272 6.141460 6.178807 4.588029 4.033079 2.847495 2.920996 0.000000 2.754415 4.056887 1.982962 2.878151 3.146476 3.551002 3.533482 4.899770 1.527570 6.208891 6.363385 5.493484 4.676818 5.437501 5.739225 4.607717 3.932938 3.110475 2.872095 0.968900 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0763,-1.1951,.0839;-1.1101,-2.0006,.1048;1.1927,-2.083,.022;.0565,-.4196,-1.1027;.1464,-.3123,1.222;.1895,-.7977,2.0542;1.3489,2.2329,.0817;-.8402,2.3316,-.4259;2.9918,.5264,-.1064;-3.3969,-.3794,-.3755;-3.4609,-.2097,-1.3236;-1.8786,1.6296,.9415;-1.1714,.9962,1.1782;-2.6525,-.9988,-.2842;-2.5198,1.0627,.4687;-.1776,2.4796,-1.1343;-.0109,1.5795,-1.4508;1.9111,1.8035,.7532;1.3405,1.069,1.0598;3.4416,-.2614,-.4724;2.7843,-.9649,-.3642; 1.0070236 0.7254245 0.5145694 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= 286 RedAO= T EigKep= 2.43D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.144322611192 -783.144322611 1 7.806457994882e+02 -3.210316613887e+03 9.773713980935e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.22D+01 1.05D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 2.03D+00 1.59D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 2.79D-02 2.05D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 7.71D-05 1.09D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 1.56D-07 4.93D-05. 44 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 2.27D-10 1.23D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 2.10D-13 5.66D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 2.73D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 368 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.032 -0.400 85.023 0.681 -0.875 81.814 79.965 -0.706 80.885 0.572 -1.463 77.119 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3184.500S Wed Jun 28 09:20:12 2023 -24.64114 -24.64008 -24.63967 -19.12805 -19.11802 -19.11577 -19.11198 -19.11169 -19.10894 -6.85179 -1.19413 -1.15089 -1.14958 -1.01832 -1.01354 -1.00451 -1.00239 -0.99414 -0.98872 -0.57207 -0.54078 -0.52768 -0.52331 -0.52036 -0.51498 -0.50782 -0.49745 -0.49008 -0.43656 -0.42142 -0.41347 -0.40857 -0.40478 -0.40237 -0.40161 -0.39089 -0.37769 -0.37634 -0.36714 -0.35284 -0.32448 -0.31836 -0.31541 -0.31282 -0.31238 -0.31026 -0.00266 0.02432 0.03074 0.03312 0.07901 0.08847 0.09178 0.10382 0.11180 0.13600 0.13627 0.14553 0.14830 0.15257 0.16102 0.16543 0.17173 0.17975 0.18503 0.19175 0.19284 0.19955 0.21269 0.22566 0.23068 0.23612 0.23923 0.24164 0.24597 0.25064 0.26398 0.26725 0.27171 0.27385 0.27989 0.28606 0.29714 0.30278 0.30729 0.31293 0.32912 0.33605 0.34428 0.35575 0.37269 0.39025 0.40868 0.43774 0.44271 0.45774 0.47646 0.49509 0.50025 0.50530 0.52578 0.53767 0.53895 0.54860 0.55308 0.56316 0.56703 0.59107 0.60488 0.62785 0.64166 0.65199 0.65664 0.66416 0.68633 0.75710 0.93145 0.95387 0.96582 0.97500 0.98391 0.98820 1.00581 1.01589 1.03608 1.03950 1.04250 1.05455 1.05604 1.05962 1.08586 1.10379 1.10548 1.11803 1.14561 1.21123 1.21875 1.22908 1.25917 1.26216 1.29524 1.30384 1.32071 1.33928 1.34382 1.35078 1.35526 1.37210 1.37775 1.38406 1.38729 1.40965 1.41150 1.41742 1.43309 1.44333 1.45943 1.46268 1.47229 1.49672 1.50466 1.52338 1.53252 1.55318 1.61153 1.62078 1.62641 1.65057 1.69845 1.70523 1.71571 1.73985 1.76312 1.79791 1.81695 1.83663 1.91273 2.02799 2.03372 2.10173 2.11057 2.14200 2.16079 2.21941 2.22930 2.26237 2.27578 2.30394 2.33363 2.36772 2.38256 2.39140 2.47117 2.55470 2.56524 2.61214 2.65389 2.66268 2.70283 2.72193 2.72641 2.77199 2.79483 2.81164 3.07163 3.08821 3.09623 3.12019 3.12565 3.13039 3.14602 3.14929 3.15289 3.15903 3.16196 3.17521 3.23896 3.31569 3.33473 3.36725 3.37658 3.40560 3.53420 3.66232 3.69331 3.70698 3.73929 3.78297 3.78630 3.80684 3.81913 3.82879 3.84881 3.85941 3.87465 3.89657 3.90333 3.91855 3.93010 3.93699 3.94857 3.96357 3.97300 4.10123 4.21270 4.24279 4.35800 4.64659 4.66812 4.95418 5.01085 5.03745 5.04408 5.06299 5.11880 5.32670 5.36189 5.36883 5.40803 5.44307 5.47041 5.58136 5.63378 5.68318 5.70015 5.71276 5.75845 6.31726 6.33910 6.40169 6.40872 6.43771 6.46074 6.48239 6.62080 6.64743 14.55234 49.88502 49.89248 49.90367 49.91567 49.93299 49.97397 66.82662 66.84792 66.86581 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 B F F F O H H H H O H O H H H O H O H O H 0.976449 -0.446675 -0.437933 -0.498364 -0.820402 0.337801 0.350840 0.373092 0.386685 -0.649911 0.308880 -0.779117 0.369607 0.311796 0.393740 -0.679792 0.310554 -0.760365 0.372688 -0.729891 0.310319 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 0.976449 -0.446675 -0.437933 -0.498364 -0.482601 -0.029234 -0.015771 0.003854 -0.036837 -0.032888 -1.00000 -2.14200349e+00 -1.00826956e+00 3.60548358e-01 8.60318362e+01 -3.99637051e-01 8.50231822e+01 6.80734430e-01 -8.75267167e-01 8.18143498e+01 -5.9237 -0.0013 -0.0010 -0.0006 9.8234 11.9501 32.6931 44.4721 55.2904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3585 44.2592 55.2707 58.0055 73.0781 81.9723 112.9859 122.5610 148.1810 151.7669 163.4729 181.4071 186.1439 201.0308 208.5013 240.4536 265.9049 288.8545 339.2403 365.9517 370.2311 381.1388 423.4722 450.3147 467.1187 481.1133 493.9157 508.7212 517.0209 574.0631 605.4795 624.9068 669.7841 711.9452 720.6723 745.3231 788.3351 899.5895 924.8854 1024.3693 1128.1140 1605.3469 1645.6889 1649.7887 1660.7875 1662.9938 3464.1221 3500.3426 3538.9585 3549.6377 3560.2548 3609.8212 3669.3067 3748.7168 3770.4132 3831.3330 3835.5503 7.9144 6.3173 7.9355 10.7072 6.2461 9.0029 9.4340 7.0906 8.0472 7.2397 7.6249 7.1094 7.1260 6.8943 5.8343 1.0996 1.3067 1.0693 1.5127 1.6552 2.1927 1.7315 1.1035 1.2023 1.1711 1.6766 1.9686 5.5650 3.9799 1.0349 1.0712 1.0488 1.0396 1.1229 1.1685 4.7637 1.0423 3.1864 9.4770 9.7671 1.6826 1.0784 1.0785 1.0772 1.0738 1.0740 1.0622 1.0602 1.0601 1.0569 1.0796 1.0684 1.0571 1.0679 1.0653 1.0658 1.0716 0.0049 0.0073 0.0143 0.0212 0.0197 0.0356 0.0710 0.0628 0.1041 0.0982 0.1201 0.1378 0.1455 0.1642 0.1494 0.0375 0.0544 0.0526 0.1026 0.1306 0.1771 0.1482 0.1166 0.1436 0.1506 0.2287 0.2830 0.8485 0.6268 0.2009 0.2314 0.2413 0.2748 0.3353 0.3576 1.5591 0.3817 1.5193 4.7763 6.0385 1.2616 1.6375 1.7209 1.7275 1.7450 1.7500 7.5102 7.6535 7.8225 7.8461 8.0624 8.2026 8.3856 8.8417 8.9228 9.2176 9.2880 3.2513 6.9244 1.4005 2.2752 5.6301 3.3324 8.6828 6.3705 11.7881 6.0404 44.5380 17.8016 23.3356 29.7328 43.5150 155.1049 160.6573 166.5106 53.2918 83.1805 13.3585 162.1726 8.3147 15.1177 61.2769 4.2507 20.6647 72.8345 25.9041 194.3241 164.8507 277.6516 45.2074 638.1209 369.4382 42.1372 279.0607 432.7940 599.0751 790.8492 246.4082 130.9033 156.9896 324.5766 164.4501 63.5449 636.6386 964.6993 184.7733 1315.7741 568.3358 568.6983 502.6269 343.0235 274.9030 131.0832 146.6503 0.01 0.00 -0.12 -0.00 0.02 -0.13 -0.00 -0.02 -0.13 0.03 0.02 -0.11 0.03 -0.01 -0.11 0.04 -0.02 -0.12 -0.03 0.03 -0.10 -0.03 -0.00 -0.09 0.09 -0.02 0.24 -0.13 -0.03 0.35 -0.35 -0.05 0.36 0.06 0.04 0.00 0.07 0.03 -0.04 -0.09 0.00 0.19 -0.01 0.03 0.11 -0.06 -0.01 -0.12 -0.04 -0.02 -0.09 -0.06 0.06 -0.05 -0.06 0.05 -0.08 0.15 -0.07 0.42 0.09 -0.03 0.30 -0.02 0.01 -0.01 0.01 -0.03 -0.07 0.01 0.04 0.05 0.03 0.01 -0.01 -0.10 0.01 -0.00 -0.21 0.00 0.00 0.07 -0.02 0.17 0.16 0.03 -0.11 -0.04 0.05 -0.00 -0.15 -0.16 0.24 -0.38 -0.32 0.23 -0.01 0.05 -0.24 -0.04 0.04 -0.16 -0.09 -0.11 0.16 -0.05 0.02 -0.15 0.28 0.05 0.01 0.28 0.06 -0.03 0.03 -0.05 0.19 -0.00 -0.05 0.14 -0.07 0.10 -0.16 -0.04 0.07 -0.13 -0.00 -0.12 -0.01 -0.01 -0.10 -0.03 -0.00 -0.12 -0.02 0.01 -0.11 -0.01 0.00 -0.13 -0.01 -0.01 -0.13 -0.01 -0.17 0.01 0.07 0.07 -0.05 -0.12 -0.20 0.20 0.08 0.12 0.23 0.05 0.18 0.29 0.05 0.21 0.12 0.06 0.17 0.07 0.04 0.04 0.14 0.04 0.16 0.15 0.09 0.04 -0.18 -0.18 0.04 -0.24 -0.01 -0.22 0.10 0.17 -0.18 0.04 0.11 -0.15 0.28 -0.03 -0.06 0.20 -0.03 0.08 0.03 -0.01 -0.01 0.17 -0.28 0.00 -0.09 0.28 0.44 0.01 -0.03 -0.08 0.05 -0.01 -0.17 0.05 -0.00 -0.01 -0.02 -0.02 -0.14 -0.07 0.04 -0.03 -0.04 -0.13 -0.13 0.09 0.07 -0.25 0.20 0.10 -0.12 -0.00 0.17 -0.10 -0.01 0.07 -0.06 0.15 -0.08 -0.15 0.03 0.17 -0.17 -0.19 -0.00 -0.09 -0.27 0.23 0.01 -0.03 -0.04 0.00 -0.01 -0.01 -0.03 -0.02 -0.16 0.03 -0.06 -0.05 0.04 -0.04 0.05 -0.03 0.04 -0.04 -0.04 -0.14 0.04 0.14 0.04 0.13 0.07 -0.13 0.12 0.07 -0.18 0.09 -0.18 0.03 -0.07 -0.03 -0.03 -0.03 -0.14 -0.03 -0.06 -0.02 -0.01 0.01 -0.09 -0.03 0.01 0.18 -0.10 -0.14 0.14 -0.12 -0.06 -0.01 -0.02 -0.03 0.14 -0.10 -0.09 -0.09 0.34 -0.03 -0.01 0.51 -0.44 -0.14 0.02 -0.10 -0.11 0.02 -0.05 -0.09 -0.03 -0.01 -0.05 -0.06 0.03 0.03 0.01 -0.02 -0.12 0.24 0.15 -0.14 -0.18 -0.08 0.05 -0.05 -0.07 0.30 0.07 -0.08 0.31 0.10 -0.06 0.09 0.19 0.09 0.06 -0.11 0.02 -0.05 0.10 0.05 -0.19 -0.08 -0.09 -0.17 -0.06 -0.09 0.00 -0.22 -0.02 0.04 -0.19 -0.06 -0.14 -0.02 -0.08 -0.01 -0.21 -0.03 0.10 -0.12 0.06 0.16 -0.13 0.12 0.10 0.26 0.12 0.16 0.20 0.09 -0.10 0.09 0.03 -0.10 0.10 0.06 0.00 0.08 0.10 -0.02 0.12 -0.03 -0.02 0.09 -0.16 -0.03 0.32 0.24 0.06 -0.13 0.25 0.04 -0.26 0.18 0.01 -0.19 -0.01 0.02 -0.06 -0.20 0.10 -0.00 0.02 -0.13 -0.02 -0.05 -0.16 0.01 -0.04 0.03 -0.08 -0.05 0.01 -0.06 0.05 -0.09 0.01 -0.09 0.04 -0.10 -0.04 -0.01 -0.26 -0.27 0.04 -0.38 0.09 -0.02 -0.15 0.03 -0.01 -0.13 0.09 0.13 0.04 -0.03 0.13 0.03 -0.14 -0.04 -0.08 0.02 -0.08 -0.04 0.04 -0.04 -0.07 0.08 -0.03 -0.12 -0.01 -0.05 -0.03 -0.00 -0.03 -0.01 0.01 -0.01 -0.11 -0.10 0.03 -0.06 0.08 0.22 0.28 -0.01 -0.19 0.13 -0.04 -0.18 0.14 -0.04 0.02 -0.06 -0.02 -0.02 -0.12 -0.04 -0.22 0.10 -0.04 -0.03 0.01 -0.02 0.03 0.05 0.10 -0.03 0.11 -0.11 0.04 -0.14 -0.15 0.04 -0.13 -0.12 0.35 0.33 -0.00 0.40 0.28 -0.10 0.05 -0.01 -0.02 0.00 0.06 0.13 0.00 -0.07 -0.03 0.03 -0.08 -0.06 0.13 0.06 -0.07 0.14 0.10 -0.05 0.21 0.01 0.38 -0.23 0.03 -0.10 0.18 -0.10 0.09 0.04 0.07 0.04 0.03 0.00 0.03 -0.11 0.08 -0.13 -0.08 0.14 -0.07 0.02 0.05 0.08 -0.06 0.00 -0.11 -0.33 0.13 -0.16 -0.04 0.14 -0.03 0.03 -0.20 0.37 -0.07 -0.26 0.06 0.15 -0.03 -0.09 0.15 -0.04 -0.15 -0.05 0.01 -0.00 -0.16 0.13 -0.04 -0.20 -0.15 -0.04 0.05 0.05 0.02 0.02 -0.03 0.01 0.04 -0.05 -0.00 -0.03 -0.06 -0.07 -0.00 0.12 -0.01 -0.01 0.11 0.01 0.36 -0.22 0.08 0.32 -0.34 0.06 -0.14 0.15 0.02 -0.09 0.26 0.11 0.38 -0.19 0.14 -0.00 0.02 -0.02 0.06 -0.00 0.03 -0.04 -0.05 0.09 -0.01 -0.08 -0.10 -0.02 -0.06 -0.06 0.08 0.15 0.02 0.12 0.11 -0.05 -0.10 0.06 -0.03 -0.09 0.05 -0.05 -0.09 0.08 0.13 -0.05 -0.00 -0.07 -0.16 0.11 -0.06 -0.20 0.14 -0.03 0.23 0.04 0.07 0.11 -0.02 -0.04 0.10 0.03 0.07 0.01 -0.25 -0.08 0.18 -0.10 -0.06 0.35 -0.11 0.22 0.35 -0.22 -0.00 0.08 -0.16 -0.03 0.22 0.03 0.27 -0.07 0.06 -0.19 0.04 0.08 -0.17 0.10 -0.03 0.12 0.01 0.01 0.03 0.04 0.03 -0.01 0.02 0.06 -0.02 0.08 -0.02 -0.00 0.07 0.02 0.09 0.07 -0.04 -0.04 0.06 -0.03 -0.02 0.12 0.01 -0.02 0.21 0.03 -0.02 -0.04 -0.10 -0.06 0.15 0.32 -0.14 -0.18 -0.01 0.06 -0.22 -0.15 -0.14 -0.04 -0.07 -0.14 -0.09 0.21 0.28 -0.06 0.19 0.12 -0.10 0.02 -0.03 -0.11 0.27 0.26 0.17 0.14 -0.14 0.00 0.09 -0.08 -0.14 -0.19 -0.04 -0.22 -0.18 -0.12 -0.10 0.03 0.04 -0.03 -0.03 0.01 -0.03 -0.10 0.04 -0.03 -0.14 -0.07 -0.03 -0.12 -0.02 -0.01 -0.01 0.10 -0.05 -0.15 0.06 -0.11 -0.17 0.05 0.11 0.28 0.04 0.00 0.24 -0.09 0.32 -0.04 -0.12 -0.09 -0.07 -0.06 -0.04 -0.05 -0.06 -0.10 0.17 0.10 -0.09 0.17 0.06 -0.05 -0.02 -0.03 -0.09 0.18 0.09 -0.00 0.10 -0.11 0.02 0.03 0.10 0.12 0.37 0.08 0.20 0.32 0.07 0.21 -0.10 -0.11 0.12 -0.01 -0.07 -0.00 -0.05 0.01 0.03 -0.09 -0.05 0.01 -0.04 -0.02 -0.00 0.01 0.05 -0.01 -0.06 0.03 -0.03 -0.07 0.02 0.50 0.06 -0.02 -0.02 0.08 -0.05 -0.24 0.21 0.19 -0.01 0.04 0.01 -0.06 0.04 0.02 -0.08 0.00 -0.01 -0.06 0.03 -0.00 -0.03 0.01 -0.03 -0.05 -0.02 -0.04 -0.11 0.06 -0.12 0.03 0.03 0.05 0.43 -0.09 -0.07 0.22 0.12 0.05 -0.27 0.19 0.15 -0.24 0.18 0.19 0.02 -0.01 0.00 0.02 -0.00 0.01 0.01 -0.02 -0.04 0.02 0.00 0.01 0.03 -0.02 0.01 -0.07 -0.03 0.01 -0.06 -0.04 0.04 -0.17 -0.05 0.28 -0.05 0.03 -0.00 -0.12 -0.14 -0.10 -0.16 -0.34 -0.14 0.24 0.31 -0.13 0.09 0.18 -0.03 -0.02 -0.01 -0.00 0.11 0.39 -0.04 -0.19 -0.12 0.23 -0.21 -0.16 0.32 0.04 -0.02 -0.02 0.08 -0.02 0.05 -0.04 0.02 0.02 -0.03 0.01 0.02 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 -0.00 -0.07 -0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.04 -0.02 -0.00 0.00 -0.00 -0.05 -0.04 0.01 0.75 0.58 0.07 -0.00 0.01 -0.04 0.01 0.03 -0.02 -0.08 -0.05 0.22 -0.06 -0.05 0.11 -0.00 -0.00 0.01 0.03 0.01 -0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.07 -0.00 0.01 0.07 -0.06 0.00 0.00 0.03 -0.00 0.00 0.94 -0.02 -0.05 0.06 0.07 0.01 0.01 -0.04 0.02 0.02 0.01 -0.00 -0.01 -0.02 0.00 -0.02 0.17 0.04 0.00 0.02 -0.02 -0.03 0.05 0.13 0.02 -0.00 -0.12 0.03 -0.04 0.01 -0.00 -0.01 0.01 0.05 -0.00 0.01 -0.00 -0.00 0.01 -0.05 -0.03 -0.11 -0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 0.00 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.21 -0.01 -0.02 0.03 0.03 -0.01 0.03 0.02 0.02 0.00 -0.00 0.00 -0.02 0.05 -0.01 0.34 -0.60 -0.15 0.00 -0.02 0.01 -0.04 -0.06 0.01 -0.21 -0.08 0.62 0.02 0.06 -0.10 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 -0.00 0.00 0.00 -0.02 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.04 -0.06 0.00 -0.04 -0.06 0.02 -0.01 0.07 0.04 0.01 0.06 -0.06 -0.04 0.17 -0.00 0.05 0.19 0.06 -0.05 0.51 0.03 -0.03 -0.00 -0.03 -0.00 0.01 0.01 -0.01 0.08 0.02 0.02 -0.04 -0.02 0.11 -0.00 -0.18 -0.02 -0.02 -0.05 0.04 -0.03 -0.05 0.01 0.02 -0.01 0.00 -0.23 0.69 -0.03 -0.02 -0.01 -0.13 -0.01 -0.16 0.01 0.00 -0.00 0.05 -0.03 0.06 0.01 0.00 -0.01 -0.01 0.05 -0.07 0.03 0.01 0.07 -0.10 -0.02 -0.02 0.11 -0.04 0.02 -0.34 -0.08 0.02 -0.13 -0.10 0.05 -0.04 0.15 -0.02 0.03 0.07 -0.13 -0.00 0.00 0.00 0.05 -0.05 -0.01 -0.01 0.00 -0.00 0.04 0.04 -0.06 -0.01 -0.00 0.06 0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.14 -0.04 0.06 -0.00 -0.01 0.00 0.13 -0.07 0.09 -0.01 0.00 -0.03 0.24 -0.11 0.79 -0.00 -0.01 0.01 -0.08 0.09 0.01 0.08 0.09 -0.01 0.01 -0.11 -0.06 -0.01 -0.11 0.08 0.04 -0.20 0.02 0.03 0.09 0.02 -0.03 0.52 0.04 -0.02 -0.03 0.04 0.01 -0.01 0.01 0.04 0.04 0.01 0.01 -0.02 -0.02 0.05 0.03 -0.04 0.01 -0.01 0.01 0.06 -0.04 -0.07 0.00 0.04 -0.02 -0.11 -0.20 0.57 0.00 0.01 -0.02 -0.05 0.06 -0.01 -0.00 -0.01 0.02 -0.15 0.07 -0.42 -0.01 -0.00 -0.00 -0.03 0.00 0.08 0.00 0.03 -0.09 0.09 -0.02 -0.01 -0.12 -0.02 0.02 0.31 -0.05 -0.02 0.05 0.18 0.08 0.00 -0.03 -0.00 0.04 0.08 -0.14 0.00 -0.00 0.00 -0.03 0.04 0.01 0.01 -0.00 -0.00 -0.04 -0.03 0.06 0.02 0.01 -0.05 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.21 -0.01 0.14 0.00 -0.00 -0.00 -0.06 -0.00 -0.13 -0.01 0.00 -0.03 0.23 -0.10 0.79 0.00 -0.01 0.00 -0.01 0.02 -0.02 0.02 0.01 0.01 -0.03 -0.01 0.01 0.03 -0.01 0.00 -0.20 0.00 0.02 -0.00 0.38 0.23 -0.07 -0.34 -0.12 -0.06 0.01 -0.10 0.00 0.00 -0.00 -0.00 -0.06 -0.01 -0.00 0.01 0.01 -0.02 -0.00 0.03 0.02 0.02 0.03 -0.05 0.01 0.08 -0.01 -0.00 0.00 0.70 0.07 0.18 -0.01 -0.01 -0.02 -0.12 0.00 -0.19 0.00 -0.00 0.01 -0.02 0.01 -0.10 0.05 -0.01 0.00 0.02 0.05 -0.01 0.03 -0.04 -0.00 -0.05 -0.00 0.01 -0.04 -0.00 0.01 0.01 0.01 0.01 0.25 0.05 -0.17 0.08 -0.01 0.08 -0.36 -0.27 0.18 -0.00 -0.01 0.00 0.03 0.02 0.01 0.01 -0.01 -0.00 -0.14 -0.21 -0.10 0.17 0.20 0.04 -0.17 0.21 -0.01 -0.00 -0.00 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 -0.27 0.24 0.05 0.00 0.02 -0.01 0.40 -0.36 -0.06 0.02 -0.04 0.01 -0.02 0.03 -0.01 0.05 -0.02 -0.01 -0.01 0.00 0.05 -0.02 0.00 -0.04 0.06 0.07 0.00 -0.05 -0.02 0.03 0.01 0.03 0.01 0.30 0.18 -0.05 0.01 -0.01 0.01 0.04 0.00 0.01 0.01 -0.01 -0.00 -0.17 -0.34 -0.30 0.27 0.32 0.06 -0.33 0.35 0.05 0.00 -0.00 -0.00 -0.07 -0.01 -0.02 -0.01 -0.00 0.00 0.10 -0.14 -0.11 -0.01 -0.01 0.00 -0.29 0.26 0.06 -0.02 -0.05 0.05 -0.08 -0.00 -0.05 0.06 0.03 -0.05 0.01 -0.05 0.09 0.04 0.06 -0.03 -0.16 0.22 0.07 0.45 0.10 -0.30 0.14 -0.04 0.14 0.24 0.00 0.27 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.00 0.07 0.13 0.11 -0.13 -0.16 -0.02 0.16 -0.13 -0.08 -0.00 -0.01 0.02 -0.12 0.02 -0.12 -0.02 -0.00 0.02 -0.33 0.08 -0.32 -0.01 -0.00 -0.02 -0.07 0.08 0.14 0.01 -0.03 0.08 -0.05 0.01 -0.08 0.04 0.00 -0.09 0.00 -0.10 0.10 -0.02 0.12 0.00 0.18 0.29 0.09 -0.41 -0.12 0.27 -0.16 0.06 -0.16 -0.36 -0.06 -0.28 0.00 0.00 -0.00 0.00 -0.05 -0.01 0.00 -0.01 0.01 0.11 0.07 -0.11 -0.02 -0.02 0.02 0.00 -0.07 0.09 0.01 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.00 -0.00 0.29 -0.09 0.28 0.00 0.01 0.02 0.19 -0.18 -0.10 0.07 0.13 0.12 0.25 0.08 -0.11 -0.14 -0.11 -0.10 -0.08 -0.17 -0.07 -0.08 0.12 0.24 -0.06 0.07 0.22 0.13 0.07 -0.07 0.09 0.02 0.09 0.47 0.19 0.11 -0.02 0.00 -0.00 0.03 -0.01 -0.01 0.01 -0.01 -0.00 -0.06 -0.01 0.19 0.05 0.09 0.04 0.08 -0.03 -0.09 -0.00 0.01 -0.01 0.09 -0.02 0.12 -0.02 -0.01 -0.00 -0.12 0.02 -0.11 0.00 -0.01 -0.02 -0.32 0.32 0.16 -0.11 0.05 0.05 -0.03 -0.17 -0.05 -0.17 0.18 -0.02 0.11 -0.07 -0.04 0.20 0.03 0.09 -0.02 -0.00 0.08 0.08 0.01 -0.06 0.05 0.01 0.05 -0.13 -0.10 0.07 0.01 -0.01 0.00 0.02 0.02 0.01 0.01 -0.00 -0.01 -0.25 -0.38 -0.23 0.23 0.26 0.03 -0.37 0.41 0.04 -0.00 0.01 -0.00 0.03 -0.01 0.05 -0.01 -0.01 -0.00 -0.11 0.08 0.04 0.01 0.01 -0.01 0.16 -0.13 0.03 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 0.09 0.00 -0.01 -0.04 -0.29 -0.18 -0.26 -0.03 -0.23 0.25 -0.12 0.57 0.00 0.01 -0.01 -0.02 -0.07 -0.02 0.00 0.00 -0.00 0.14 0.09 -0.17 0.01 0.02 0.02 -0.12 -0.10 0.29 -0.00 0.01 0.01 0.27 0.01 0.16 -0.01 0.00 -0.02 0.04 0.08 0.24 -0.01 0.00 -0.03 0.02 -0.00 0.07 0.00 0.01 0.00 0.02 0.01 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.02 0.01 -0.02 0.02 0.18 0.24 0.03 -0.26 0.06 -0.23 -0.08 0.04 -0.19 0.00 0.01 -0.01 -0.03 -0.10 -0.03 -0.00 0.00 -0.01 0.26 0.17 -0.32 0.02 0.03 0.03 -0.19 -0.19 0.48 0.02 -0.02 0.03 -0.28 0.01 -0.21 0.01 -0.00 0.02 -0.16 0.00 -0.26 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.03 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.04 -0.01 -0.00 0.06 -0.08 -0.03 -0.01 -0.01 -0.01 0.13 0.24 0.26 0.51 0.66 0.17 0.24 -0.26 -0.05 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.27 0.41 0.47 -0.03 0.04 -0.03 0.14 -0.17 0.55 -0.00 -0.00 0.00 0.01 0.03 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.03 0.01 0.01 -0.00 0.08 0.06 -0.17 0.01 -0.02 -0.00 -0.23 0.00 -0.17 0.01 -0.00 -0.03 0.07 -0.11 -0.17 -0.01 0.01 -0.02 0.09 -0.09 -0.00 -0.00 0.01 0.00 -0.02 -0.02 -0.00 0.03 -0.02 -0.00 -0.00 0.01 -0.01 0.00 0.03 0.01 -0.07 0.01 -0.00 -0.10 0.08 0.13 0.21 0.07 0.20 0.03 -0.02 0.08 0.01 0.01 -0.01 -0.04 -0.09 -0.02 0.02 -0.00 -0.05 -0.26 -0.09 0.53 -0.03 -0.03 0.01 -0.30 -0.17 0.59 0.00 0.01 -0.02 -0.12 -0.05 0.07 0.00 -0.00 -0.01 0.02 0.00 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.04 -0.03 0.00 0.03 -0.03 -0.00 0.00 0.02 -0.03 0.01 0.03 0.02 0.05 0.02 0.01 -0.05 0.22 0.20 -0.08 0.02 -0.07 0.13 0.11 -0.11 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.01 0.02 0.00 -0.04 0.02 0.02 0.00 0.05 0.03 -0.09 0.01 -0.01 0.00 -0.10 0.01 -0.09 0.00 -0.04 -0.02 -0.41 0.53 0.56 0.01 -0.01 -0.01 -0.16 0.16 0.08 -0.02 -0.05 -0.05 0.17 0.13 -0.00 -0.16 0.13 0.01 0.01 -0.12 0.21 -0.01 -0.13 -0.22 0.00 -0.20 -0.27 -0.11 0.12 0.17 0.14 0.03 0.12 0.06 0.04 -0.03 0.00 0.01 -0.00 -0.02 -0.02 -0.01 0.00 0.01 -0.02 -0.08 -0.00 0.20 -0.05 -0.06 -0.01 -0.07 -0.09 0.20 0.00 0.00 -0.01 -0.07 -0.02 0.01 0.01 -0.02 -0.02 -0.24 0.39 0.48 0.01 -0.01 -0.01 -0.07 0.08 0.05 0.01 -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 0.06 0.03 0.03 -0.09 0.03 0.08 0.56 -0.11 0.50 0.02 -0.01 0.03 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.03 0.01 0.00 0.30 0.19 -0.47 0.01 0.02 0.01 -0.04 -0.11 0.14 -0.02 -0.00 -0.02 0.10 0.01 0.01 -0.01 -0.00 -0.01 0.04 0.01 0.09 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.11 0.31 -0.20 -0.07 -0.07 0.01 0.02 -0.05 0.00 -0.00 -0.08 0.12 -0.01 0.07 0.02 -0.03 -0.75 -0.44 0.04 0.02 -0.02 0.03 0.04 0.04 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.06 0.02 -0.13 0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.03 -0.01 0.05 -0.01 0.00 0.00 0.03 -0.06 -0.09 -0.00 0.00 0.00 -0.01 0.00 -0.02 0.81 -0.11 0.07 -0.15 -0.08 0.00 -0.19 0.13 0.01 -0.05 0.03 -0.04 -0.05 -0.05 -0.03 -0.08 0.34 0.20 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 0.07 0.05 -0.02 -0.01 0.01 -0.00 -0.03 0.02 0.00 0.00 0.01 -0.00 -0.07 -0.03 0.13 -0.09 -0.13 -0.01 0.01 -0.03 0.02 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.01 -0.01 0.00 -0.04 0.05 -0.00 -0.01 0.57 0.55 -0.03 -0.05 -0.02 0.05 -0.07 -0.02 0.00 -0.01 -0.06 -0.02 -0.26 -0.27 0.02 0.43 0.11 -0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.03 -0.01 -0.03 -0.00 -0.01 0.00 -0.03 0.04 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.00 0.02 0.00 -0.04 0.00 0.01 -0.00 0.01 -0.02 -0.00 -0.01 0.10 -0.20 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.03 0.03 0.00 -0.08 0.03 0.04 0.81 0.52 -0.03 -0.03 0.00 -0.00 0.03 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 -0.02 -0.01 0.04 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.02 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.05 -0.52 0.42 0.11 0.00 -0.01 -0.00 0.03 0.04 0.03 -0.09 0.00 0.73 -0.03 0.04 -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 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.10 -0.09 0.02 -0.01 0.70 0.12 -0.12 -0.08 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.04 0.06 -0.00 -0.00 -0.01 -0.05 0.05 0.01 -0.03 -0.06 0.02 0.43 0.23 -0.40 0.01 0.00 0.00 -0.10 0.04 -0.10 0.01 -0.00 -0.01 -0.09 0.09 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.23 0.21 -0.05 -0.01 0.19 0.02 0.50 0.34 -0.14 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.03 0.03 -0.00 -0.00 -0.00 -0.03 0.04 -0.00 -0.01 -0.02 0.01 0.11 0.06 -0.12 -0.03 -0.01 -0.01 0.22 -0.07 0.23 -0.05 0.00 0.02 0.37 -0.38 -0.23 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.32 0.29 -0.07 -0.01 -0.01 -0.01 -0.23 -0.16 0.07 0.00 0.00 0.00 0.03 -0.01 -0.00 0.00 -0.04 -0.01 0.24 0.35 0.21 -0.01 -0.02 -0.04 -0.27 0.38 -0.07 0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.04 -0.01 -0.01 0.33 -0.14 0.27 0.02 -0.00 -0.01 -0.16 0.17 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 -0.00 0.00 -0.01 -0.01 -0.01 -0.30 -0.28 0.07 0.02 -0.10 -0.00 0.18 0.13 -0.05 0.00 0.00 0.00 0.03 -0.02 -0.00 0.00 -0.05 -0.01 0.26 0.38 0.21 -0.01 -0.02 -0.05 -0.29 0.41 -0.08 0.00 0.01 -0.00 -0.05 -0.03 0.07 0.04 0.01 0.01 -0.32 0.13 -0.26 -0.02 0.00 0.01 0.13 -0.13 -0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.05 -0.07 -0.62 -0.09 0.66 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.00 0.22 -0.17 0.08 0.01 -0.01 0.00 -0.17 -0.13 -0.12 0.04 0.01 -0.04 0.03 -0.05 -0.04 0.00 -0.01 0.01 0.04 0.05 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.09 -0.11 0.14 0.06 0.01 -0.06 0.26 -0.51 -0.23 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.15 -0.12 0.06 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.03 -0.03 0.01 0.40 0.55 -0.25 -0.02 0.03 0.01 0.03 0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.03 0.01 -0.02 0.19 0.03 -0.20 -0.26 0.50 0.22 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.03 -0.01 0.46 -0.38 0.17 0.01 -0.01 0.00 -0.14 -0.09 -0.09 -0.01 -0.00 0.01 -0.01 0.02 0.01 -0.01 -0.02 0.01 0.19 0.25 -0.12 0.02 -0.03 -0.01 -0.04 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.04 0.02 -0.04 -0.15 -0.03 0.16 -0.17 0.32 0.14 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.04 -0.01 -0.28 0.22 -0.11 -0.05 0.04 -0.01 0.44 0.34 0.31 0.01 0.00 -0.01 0.01 -0.03 -0.02 -0.01 -0.02 0.01 0.28 0.37 -0.17 0.01 -0.02 -0.01 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.01 0.02 -0.03 -0.02 -0.00 0.02 0.09 -0.17 -0.08 0.01 -0.00 -0.00 0.01 -0.01 0.04 -0.06 -0.00 -0.03 0.42 -0.38 0.15 -0.09 0.07 -0.01 0.47 0.39 0.34 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.18 -0.24 0.11 -0.01 0.01 0.00 0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.53 -0.45 0.67 -0.09 -0.01 0.09 -0.07 0.13 0.06 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 0.01 -0.00 0.02 0.02 0.02 0.01 -0.00 -0.01 -0.01 0.04 0.01 -0.03 0.03 -0.04 -0.07 -0.06 0.01 0.01 -0.01 -0.00 -0.02 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 0.04 0.01 -0.04 0.06 -0.21 -0.01 -0.00 -0.00 0.02 -0.02 0.01 0.73 -0.61 0.12 0.09 0.08 0.07 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -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 0.00 0.00 -0.00 -0.07 0.07 0.04 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.04 -0.05 0.00 0.66 0.74 -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 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.04 -0.04 -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 -0.01 0.01 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.01 -0.05 -0.02 -0.19 0.91 0.35 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 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 0.03 -0.05 0.04 -0.49 0.87 -0.00 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 0.08 0.00 -0.00 0.00 -0.02 0.02 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -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 0.04 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.06 0.08 -0.18 0.95 0.00 0.00 0.00 0.00 -0.00 0.00 0.16 -0.13 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 175.06008 1792.15389 2487.84157 3507.28419 0.99996 0.00497 0.00796 -0.00494 0.99998 -0.00365 -0.00798 0.00361 0.99996 asymmetric 1 0.04833 0.03481 0.02470 1.00702 0.72542 0.51457 389593.7 46.56 63.68 79.52 83.46 105.14 117.94 162.56 176.34 213.20 218.36 235.20 261.00 267.82 289.24 299.99 345.96 382.58 415.60 488.09 526.52 532.68 548.37 609.28 647.90 672.08 692.21 710.63 731.94 743.88 825.95 871.15 899.10 963.67 1024.33 1036.89 1072.35 1134.24 1294.31 1330.70 1473.84 1623.10 2309.74 2367.78 2373.68 2389.50 2392.68 4984.10 5036.21 5091.77 5107.14 5122.41 5193.73 5279.31 5393.57 5424.78 5512.43 5518.50 0.148388 0.167376 0.168320 0.101442 -782.995934 -782.976946 -782.976002 -783.042881 105.030 64.034 140.757 0.000 0.000 0.000 0.889 2.981 41.387 0.889 2.981 31.126 103.253 58.072 68.245 1 0.594 1.983 5.679 2 0.595 1.980 5.059 3 0.596 1.975 4.619 4 0.596 1.974 4.524 5 0.599 1.967 4.069 6 0.600 1.961 3.843 7 0.607 1.939 3.217 8 0.610 1.930 3.060 9 0.618 1.905 2.695 10 0.619 1.901 2.650 11 0.623 1.887 2.509 12 0.630 1.865 2.314 13 0.632 1.859 2.266 14 0.638 1.838 2.124 15 0.642 1.828 2.057 16 0.658 1.778 1.800 17 0.672 1.736 1.623 18 0.685 1.694 1.481 19 0.719 1.597 1.216 20 0.739 1.542 1.097 21 0.742 1.533 1.079 22 0.751 1.510 1.035 23 0.786 1.419 0.880 24 0.809 1.360 0.795 25 0.824 1.323 0.746 26 0.837 1.292 0.707 27 0.850 1.264 0.674 28 0.864 1.231 0.637 29 0.872 1.212 0.617 30 0.930 1.087 0.496 31 0.964 1.020 0.440 0.218762e-46 -46.660029 -107.438687 0.392495e+22 21.593835 49.721642 0.169749e-60 -60.770193 -139.928542 1 0.639753e+01 0.806012 1.855912 2 0.467318e+01 0.669613 1.541840 3 0.373818e+01 0.572660 1.318598 4 0.356086e+01 0.551555 1.270003 5 0.282102e+01 0.450406 1.037097 6 0.251158e+01 0.399946 0.920910 7 0.181155e+01 0.258051 0.594184 8 0.166639e+01 0.221777 0.510662 9 0.136910e+01 0.136435 0.314153 10 0.133537e+01 0.125601 0.289207 11 0.123536e+01 0.091792 0.211360 12 0.110664e+01 0.044007 0.101330 13 0.107668e+01 0.032088 0.073886 14 0.991472e+00 -0.003720 -0.008565 15 0.953159e+00 -0.020835 -0.047973 16 0.815293e+00 -0.088686 -0.204208 17 0.728314e+00 -0.137682 -0.317024 18 0.662452e+00 -0.178845 -0.411807 19 0.547617e+00 -0.261523 -0.602178 20 0.498864e+00 -0.302018 -0.695422 21 0.491666e+00 -0.308330 -0.709956 22 0.474004e+00 -0.324218 -0.746540 23 0.413539e+00 -0.383484 -0.883004 24 0.380719e+00 -0.419396 -0.965695 25 0.361970e+00 -0.441328 -1.016195 26 0.347292e+00 -0.459306 -1.057591 27 0.334547e+00 -0.475542 -1.094977 28 0.320561e+00 -0.494089 -1.137681 29 0.313051e+00 -0.504385 -1.161388 30 0.267021e+00 -0.573455 -1.320428 31 0.245223e+00 -0.610439 -1.405588 0.304558e+08 7.483670 17.231787 1 0.691704e+01 0.839920 1.933988 2 0.519985e+01 0.715991 1.648630 3 0.427147e+01 0.630577 1.451957 4 0.409580e+01 0.612338 1.409961 5 0.336498e+01 0.526983 1.213423 6 0.306086e+01 0.485844 1.118696 7 0.237929e+01 0.376447 0.866801 8 0.223979e+01 0.350207 0.806382 9 0.195754e+01 0.291711 0.671690 10 0.192591e+01 0.284635 0.655397 11 0.183271e+01 0.263093 0.605794 12 0.171435e+01 0.234100 0.539036 13 0.168712e+01 0.227145 0.523022 14 0.161041e+01 0.206937 0.476491 15 0.157634e+01 0.197651 0.455107 16 0.145640e+01 0.163281 0.375968 17 0.138343e+01 0.140956 0.324563 18 0.132997e+01 0.123840 0.285153 19 0.124154e+01 0.093961 0.216354 20 0.120630e+01 0.081457 0.187561 21 0.120124e+01 0.079629 0.183353 22 0.118897e+01 0.075171 0.173087 23 0.114886e+01 0.060266 0.138767 24 0.112845e+01 0.052482 0.120843 25 0.111727e+01 0.048158 0.110888 26 0.110878e+01 0.044845 0.103259 27 0.110160e+01 0.042024 0.096763 28 0.109394e+01 0.038992 0.089782 29 0.108992e+01 0.037393 0.086101 30 0.106683e+01 0.028097 0.064695 31 0.105690e+01 0.024033 0.055337 0.100000e+01 0.000000 0.000000 0.910405e+08 7.959235 18.326815 0.141557e+07 6.150930 14.163040 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4444 -2.5628 0.9164 6.0868 -104.1201 -91.3059 -62.9967 0.5228 10.5901 -3.8926 -17.9792 -5.1650 23.1442 0.5228 10.5901 -3.8926 -81.4333 -38.8640 7.4236 0.5824 -5.2781 -20.5540 -13.1295 -25.6759 2.5617 -3.4488 -2020.6661 -1083.7730 -267.3332 -13.3151 135.1578 3.0704 22.1487 33.0891 -14.8864 -442.2892 -285.4005 -238.2705 -33.6084 -4.7588 7.8009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1443226 8.167E-10 2.165E-5 0.1483884 0.1673761 -782.9769465 -782.9760023 -783.0428806 0.47475,-12.2838229,11.8090729,-1.4625621,-9.460118,8.8518723 C01 [X(B1F3H11O6)] -1.3137306 1.5996627 -1.2041482 2.2210186 0.04271 0.0947933 0.028002 2.3739828 0.0204575 0.0727703 0.0228097 2.3955395 -0.9021609 0.1491411 -0.2693529 0.1744695 -0.882112 0.2957743 -0.273447 0.3063008 -0.9947586 -0.8109186 -0.2548596 0.0117649 -0.2528995 -1.2476991 0.1904875 0.0302396 0.170906 -0.6903258 -1.1650162 0.0930577 0.2778981 0.1180309 -0.6534758 -0.0862374 0.2998379 -0.0919415 -0.804737 -0.9779492 -0.1217923 -0.203082 -0.1170812 -1.2151067 -0.1726795 -0.2186111 -0.1709815 -1.3274143 0.2912078 0.0020695 0.0363731 -0.0209238 0.4245524 -0.0119563 -0.0066313 -0.0200638 0.4074892 0.454663 0.0796776 -0.1640184 0.037185 0.4340874 -0.0678808 -0.1072573 -0.0938768 0.6390351 0.54628 -0.2193901 -0.0550719 -0.2688018 0.7257486 0.0369241 -0.0719533 0.0478002 0.4249468 0.514116 0.2497448 0.0253739 0.1866036 0.6983579 0.0818184 0.0230581 0.1119088 0.4375621 -0.9157292 -0.0458489 -0.1244494 -0.0577836 -0.707207 0.1319174 -0.1274902 0.1469583 -0.9776089 0.4078572 -0.0023497 0.0254217 0.0277451 0.3255603 -0.0828239 0.0430597 -0.0430845 0.376327 -0.9893443 0.1163249 0.0461101 0.0929953 -1.0974467 0.0510905 0.0257464 0.0581029 -1.0271593 0.5195019 0.1753912 -0.1048189 0.1874204 0.67416 -0.1076725 -0.1410681 -0.142663 0.4375976 0.479215 0.118598 -0.0680815 0.0583822 0.5000734 -0.1563815 -0.0522299 -0.1768901 0.4984219 0.4720769 -0.026469 0.1465538 -0.0332396 0.3990126 -0.0152819 0.2006147 0.003281 0.7424854 -0.8239309 0.082692 0.1180595 0.0801496 -1.0333007 0.0549697 0.148676 0.061432 -1.0328557 0.4672544 0.0128695 -0.0407282 0.0759529 0.4077123 0.0007637 -0.0117894 -0.0098197 0.428043 -1.1000345 -0.0762165 -0.0106383 -0.065512 -1.0681578 -0.0453395 -0.0175686 -0.0328705 -0.9122132 0.7756886 -0.1486224 0.2063662 -0.1165356 0.4506117 -0.0296052 0.1483692 -0.0241968 0.4363313 -0.9457218 -0.1268775 0.0012976 -0.1170141 -0.9086271 -0.0727501 0.0084444 -0.0680515 -0.9247512 0.4819264 -0.0998502 0.0502295 -0.0171454 0.3992735 -0.0155946 0.0272299 -0.0550599 0.4680453 85.036573|0.7475283|84.264063|0.1668856|-2.2613301|83.5687322 -0.000083622 0.000037857 -0.000046920 0.000020180 0.000005645 0.000027374 -0.000016204 -0.000019387 0.000022452 0.000044272 -0.000011193 -0.000020662 -0.000004058 0.000008836 0.000010128 0.000010703 0.000007319 0.000012372 0.000018275 -0.000003749 -0.000017768 -0.000011911 0.000013869 0.000013340 0.000004353 0.000005778 -0.000006425 -0.000012685 0.000020932 -0.000001466 0.000006645 -0.000003036 -0.000002363 -0.000006497 -0.000004730 -0.000037985 0.000040316 -0.000025773 0.000032742 -0.000010639 -0.000021296 0.000008663 0.000001987 0.000017089 0.000007975 0.000016459 -0.000020052 -0.000004181 -0.000011824 -0.000009879 -0.000020119 -0.000003070 -0.000024041 0.000015309 0.000019240 0.000039857 0.000010434 0.000003047 -0.000022799 0.000010396 -0.000024966 0.000008754 -0.000013296 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0335,-.4164,-.1433;-1.9197,.3036,-1.011;-1.6932,-1.6263,.2302;.127,-.7517,-.8854;-.6484,.369,1.0031;-1.4053,.5987,1.5549;2.2614,-.3823,1.442;2.2878,1.166,-.1895;.9606,-2.3354,1.8165;-.5185,2.4176,-2.2981;-.0097,2.0489,-3.0309;1.0016,2.4704,.1022;.4137,1.8197,.536;-1.034,1.6685,-1.9527;.5862,2.5772,-.7764;2.771,.3225,-.3225;2.0853,-.25,-.6972;1.6781,-.6354,2.1816;.8206,-.2489,1.9086;.4301,-3.1266,1.5943;-.3337,-2.7593,1.1247; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0335,-.4164,-.1433;-1.9197,.3036,-1.011;-1.6932,-1.6263,.2302;.127,-.7517,-.8854;-.6484,.369,1.0031;-1.4053,.5987,1.5549;2.2614,-.3823,1.442;2.2878,1.166,-.1895;.9606,-2.3354,1.8165;-.5185,2.4176,-2.2981;-.0097,2.0489,-3.0309;1.0016,2.4704,.1022;.4137,1.8197,.536;-1.034,1.6685,-1.9527;.5862,2.5772,-.7764;2.771,.3225,-.3225;2.0853,-.25,-.6972;1.6781,-.6354,2.1816;.8206,-.2489,1.9086;.4301,-3.1266,1.5943;-.3337,-2.7593,1.1247; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 669.1688715580 21 21 21 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) -0.0221404698 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434155 0.000000 1.427835 2.305763 0.000000 1.417673 2.306152 2.307132 0.000000 1.442001 2.382684 2.381276 2.328869 0.000000 2.013142 2.633621 2.605510 3.182259 0.964460 0.000000 3.656603 4.895916 4.319190 3.179518 3.037150 3.797359 0.000000 3.679281 4.372890 4.880783 2.971703 3.267835 4.123571 2.249402 0.000000 3.391098 4.822376 3.172044 3.240926 3.250269 3.778166 2.376310 4.247968 0.000000 3.597202 2.844100 4.911772 3.529362 3.887332 4.352095 5.436567 3.726714 6.458214 0.000000 3.932400 3.282388 5.193841 3.530503 4.416175 5.008036 5.574524 3.759178 6.607576 0.965310 0.000000 3.540550 3.803780 4.905279 3.481682 2.819540 3.377385 3.394115 1.854937 5.102518 2.841740 3.319174 0.000000 2.748826 3.183864 4.050671 2.952084 1.857594 2.416128 3.013939 2.113305 4.382165 3.042873 3.599274 0.978380 0.000000 2.760554 1.879950 4.006925 2.888600 3.251735 3.685876 5.156510 3.794175 5.849453 0.972700 1.535067 3.001581 2.883131 0.000000 3.462032 3.391743 4.886565 3.362141 3.092997 3.649022 4.060347 2.287234 5.567450 1.887220 2.391020 0.977744 1.525121 2.198718 0.000000 3.879690 4.741032 4.902306 2.908869 3.667629 4.587187 1.967184 0.981171 3.862254 4.371917 4.248291 2.815061 2.921582 4.352848 3.172252 0.000000 3.171990 4.055322 4.126990 2.030354 3.278332 4.239917 2.150511 1.517828 3.454362 4.056985 3.888437 3.035457 2.932401 3.871327 3.201051 0.968624 0.000000 3.578508 4.900920 4.019402 3.438940 2.794708 3.379779 0.975408 3.039611 1.880911 5.849293 6.101167 3.798370 3.214711 5.454900 4.501451 2.895282 2.932927 0.000000 2.770590 4.042188 3.321720 2.922464 1.833012 2.407948 1.520361 2.925225 2.093148 5.157574 5.510735 3.269647 2.515735 4.693182 3.905295 3.018017 2.896542 0.979355 0.000000 3.536437 4.906684 2.935989 3.446933 3.705674 4.153068 3.302735 5.005950 0.978184 6.840227 6.954927 5.820576 5.058272 6.141460 6.178807 4.588029 4.033079 2.847495 2.920996 0.000000 2.754415 4.056887 1.982962 2.878151 3.146476 3.551002 3.533482 4.899770 1.527570 6.208891 6.363385 5.493484 4.676818 5.437501 5.739225 4.607717 3.932938 3.110475 2.872095 0.968900 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0763,-1.1951,.0839;-1.1101,-2.0006,.1048;1.1927,-2.083,.022;.0565,-.4196,-1.1027;.1464,-.3123,1.222;.1895,-.7977,2.0542;1.3489,2.2329,.0817;-.8402,2.3316,-.4259;2.9918,.5264,-.1064;-3.3969,-.3794,-.3755;-3.4609,-.2097,-1.3236;-1.8786,1.6296,.9415;-1.1714,.9962,1.1782;-2.6525,-.9988,-.2842;-2.5198,1.0627,.4687;-.1776,2.4796,-1.1343;-.0109,1.5795,-1.4508;1.9111,1.8035,.7532;1.3405,1.069,1.0598;3.4416,-.2614,-.4724;2.7843,-.9649,-.3642; 1.0070236 0.7254245 0.5145694 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= 286 RedAO= T EigKep= 2.43D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.144322611220 -783.144322611 1 7.806457973476e+02 -3.210316613611e+03 9.773713999579e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT64.500S Wed Jun 28 09:20:21 2023 -24.64114 -24.64008 -24.63967 -19.12805 -19.11802 -19.11577 -19.11198 -19.11169 -19.10894 -6.85179 -1.19413 -1.15089 -1.14958 -1.01832 -1.01354 -1.00451 -1.00239 -0.99414 -0.98872 -0.57207 -0.54078 -0.52768 -0.52331 -0.52036 -0.51498 -0.50782 -0.49745 -0.49008 -0.43656 -0.42142 -0.41347 -0.40857 -0.40478 -0.40237 -0.40161 -0.39089 -0.37769 -0.37634 -0.36714 -0.35284 -0.32448 -0.31836 -0.31541 -0.31282 -0.31238 -0.31026 -0.00266 0.02432 0.03074 0.03312 0.07901 0.08847 0.09178 0.10382 0.11180 0.13600 0.13627 0.14553 0.14830 0.15257 0.16102 0.16543 0.17173 0.17975 0.18503 0.19175 0.19284 0.19955 0.21269 0.22566 0.23068 0.23612 0.23923 0.24164 0.24597 0.25064 0.26398 0.26725 0.27171 0.27385 0.27989 0.28606 0.29714 0.30278 0.30729 0.31293 0.32912 0.33605 0.34428 0.35575 0.37269 0.39025 0.40868 0.43774 0.44271 0.45774 0.47646 0.49509 0.50025 0.50530 0.52578 0.53767 0.53895 0.54860 0.55308 0.56316 0.56703 0.59107 0.60488 0.62785 0.64166 0.65199 0.65664 0.66416 0.68633 0.75710 0.93145 0.95387 0.96582 0.97500 0.98391 0.98820 1.00581 1.01589 1.03608 1.03950 1.04250 1.05455 1.05604 1.05962 1.08586 1.10379 1.10548 1.11803 1.14561 1.21123 1.21875 1.22908 1.25917 1.26216 1.29524 1.30384 1.32071 1.33928 1.34382 1.35078 1.35526 1.37210 1.37775 1.38406 1.38729 1.40965 1.41150 1.41742 1.43309 1.44333 1.45943 1.46268 1.47229 1.49672 1.50466 1.52338 1.53252 1.55318 1.61153 1.62078 1.62641 1.65057 1.69845 1.70523 1.71571 1.73985 1.76312 1.79791 1.81695 1.83663 1.91273 2.02800 2.03372 2.10173 2.11057 2.14200 2.16079 2.21941 2.22930 2.26237 2.27578 2.30394 2.33363 2.36772 2.38256 2.39140 2.47117 2.55470 2.56524 2.61214 2.65389 2.66268 2.70283 2.72193 2.72641 2.77199 2.79483 2.81164 3.07163 3.08821 3.09623 3.12019 3.12565 3.13039 3.14602 3.14929 3.15289 3.15903 3.16196 3.17521 3.23896 3.31569 3.33473 3.36725 3.37658 3.40560 3.53420 3.66232 3.69331 3.70698 3.73929 3.78297 3.78630 3.80684 3.81913 3.82879 3.84881 3.85941 3.87465 3.89657 3.90333 3.91855 3.93010 3.93699 3.94857 3.96357 3.97300 4.10123 4.21270 4.24279 4.35800 4.64659 4.66812 4.95418 5.01085 5.03745 5.04408 5.06299 5.11880 5.32670 5.36189 5.36883 5.40803 5.44307 5.47041 5.58136 5.63378 5.68318 5.70015 5.71276 5.75845 6.31726 6.33910 6.40169 6.40872 6.43771 6.46074 6.48239 6.62080 6.64743 14.55234 49.88502 49.89248 49.90367 49.91567 49.93299 49.97397 66.82662 66.84792 66.86581 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 B F F F O H H H H O H O H H H O H O H O H 0.976449 -0.446674 -0.437933 -0.498364 -0.820402 0.337801 0.350840 0.373092 0.386685 -0.649911 0.308880 -0.779117 0.369607 0.311796 0.393740 -0.679792 0.310554 -0.760365 0.372688 -0.729892 0.310319 -1.00000 -5.4444 -2.5628 0.9164 6.0868 -104.1201 -91.3059 -62.9967 0.5228 10.5901 -3.8926 -17.9792 -5.1650 23.1442 0.5228 10.5901 -3.8926 -81.4333 -38.8640 7.4236 0.5824 -5.2781 -20.5540 -13.1295 -25.6759 2.5617 -3.4488 -2020.6662 -1083.7730 -267.3332 -13.3151 135.1578 3.0704 22.1487 33.0891 -14.8864 -442.2892 -285.4005 -238.2705 -33.6084 -4.7588 7.8009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-082 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF25 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1443226 RMSD=7.207e-10 Dipole=-1.3137307,1.5996628,-1.2041482 Quadrupole=0.4747513,-12.2838237,11.8090724,-1.4625617,-9.4601174,8.8518723 PG=C01 [X(B1F3H11O6)] 0 -1.0334811686 -0.4163964422 -0.1433071241 0 -1.9197424159 0.3036018057 -1.0110308928 0 -1.6932464997 -1.6263219068 0.2301926028 0 0.1269633141 -0.7516525404 -0.8854453327 0 -0.6484060227 0.3690336773 1.0030710531 0 -1.4052879295 0.5987197423 1.5549388859 0 2.2614185687 -0.3823238129 1.4420059983 0 2.287810852 1.1660049654 -0.1894934743 0 0.9605646606 -2.3353662957 1.8165101271 0 -0.5185396016 2.4175801585 -2.2981321113 0 -0.0096810015 2.0488582834 -3.0308871316 0 1.0016284729 2.4703889226 0.1022397131 0 0.4136956989 1.8197171037 0.5360469218 0 -1.0340010197 1.668510077 -1.9526784862 0 0.5861795296 2.5771933897 -0.7763830151 0 2.7709857411 0.3224698004 -0.3224826022 0 2.0853393748 -0.2499920636 -0.6971948916 0 1.6780548157 -0.6354471084 2.1816254246 0 0.820601841 -0.2489359927 1.9086439124 0 0.4300599224 -3.126588827 1.5943037936 0 -0.3337328507 -2.7593024395 1.1247416652 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0335,-.4164,-.1433;-1.9197,.3036,-1.011;-1.6932,-1.6263,.2302;.127,-.7517,-.8854;-.6484,.369,1.0031;-1.4053,.5987,1.5549;2.2614,-.3823,1.442;2.2878,1.166,-.1895;.9606,-2.3354,1.8165;-.5185,2.4176,-2.2981;-.0097,2.0489,-3.0309;1.0016,2.4704,.1022;.4137,1.8197,.536;-1.034,1.6685,-1.9527;.5862,2.5772,-.7764;2.771,.3225,-.3225;2.0853,-.25,-.6972;1.6781,-.6354,2.1816;.8206,-.2489,1.9086;.4301,-3.1266,1.5943;-.3337,-2.7593,1.1247; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 669.1688715580 21 21 21 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) -0.0221404698 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434155 0.000000 1.427835 2.305763 0.000000 1.417673 2.306152 2.307132 0.000000 1.442001 2.382684 2.381276 2.328869 0.000000 2.013142 2.633621 2.605510 3.182259 0.964460 0.000000 3.656603 4.895916 4.319190 3.179518 3.037150 3.797359 0.000000 3.679281 4.372890 4.880783 2.971703 3.267835 4.123571 2.249402 0.000000 3.391098 4.822376 3.172044 3.240926 3.250269 3.778166 2.376310 4.247968 0.000000 3.597202 2.844100 4.911772 3.529362 3.887332 4.352095 5.436567 3.726714 6.458214 0.000000 3.932400 3.282388 5.193841 3.530503 4.416175 5.008036 5.574524 3.759178 6.607576 0.965310 0.000000 3.540550 3.803780 4.905279 3.481682 2.819540 3.377385 3.394115 1.854937 5.102518 2.841740 3.319174 0.000000 2.748826 3.183864 4.050671 2.952084 1.857594 2.416128 3.013939 2.113305 4.382165 3.042873 3.599274 0.978380 0.000000 2.760554 1.879950 4.006925 2.888600 3.251735 3.685876 5.156510 3.794175 5.849453 0.972700 1.535067 3.001581 2.883131 0.000000 3.462032 3.391743 4.886565 3.362141 3.092997 3.649022 4.060347 2.287234 5.567450 1.887220 2.391020 0.977744 1.525121 2.198718 0.000000 3.879690 4.741032 4.902306 2.908869 3.667629 4.587187 1.967184 0.981171 3.862254 4.371917 4.248291 2.815061 2.921582 4.352848 3.172252 0.000000 3.171990 4.055322 4.126990 2.030354 3.278332 4.239917 2.150511 1.517828 3.454362 4.056985 3.888437 3.035457 2.932401 3.871327 3.201051 0.968624 0.000000 3.578508 4.900920 4.019402 3.438940 2.794708 3.379779 0.975408 3.039611 1.880911 5.849293 6.101167 3.798370 3.214711 5.454900 4.501451 2.895282 2.932927 0.000000 2.770590 4.042188 3.321720 2.922464 1.833012 2.407948 1.520361 2.925225 2.093148 5.157574 5.510735 3.269647 2.515735 4.693182 3.905295 3.018017 2.896542 0.979355 0.000000 3.536437 4.906684 2.935989 3.446933 3.705674 4.153068 3.302735 5.005950 0.978184 6.840227 6.954927 5.820576 5.058272 6.141460 6.178807 4.588029 4.033079 2.847495 2.920996 0.000000 2.754415 4.056887 1.982962 2.878151 3.146476 3.551002 3.533482 4.899770 1.527570 6.208891 6.363385 5.493484 4.676818 5.437501 5.739225 4.607717 3.932938 3.110475 2.872095 0.968900 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0763,-1.1951,.0839;-1.1101,-2.0006,.1048;1.1927,-2.083,.022;.0565,-.4196,-1.1027;.1464,-.3123,1.222;.1895,-.7977,2.0542;1.3489,2.2329,.0817;-.8402,2.3316,-.4259;2.9918,.5264,-.1064;-3.3969,-.3794,-.3755;-3.4609,-.2097,-1.3236;-1.8786,1.6296,.9415;-1.1714,.9962,1.1782;-2.6525,-.9988,-.2842;-2.5198,1.0627,.4687;-.1776,2.4796,-1.1343;-.0109,1.5795,-1.4508;1.9111,1.8035,.7532;1.3405,1.069,1.0598;3.4416,-.2614,-.4724;2.7843,-.9649,-.3642; 1.0070236 0.7254245 0.5145694 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= 286 RedAO= T EigKep= 2.43D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.144322611220 -783.144322611 1 7.806457973476e+02 -3.210316613611e+03 9.773713999579e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT1091.500S Wed Jun 28 09:22:56 2023 -24.64114 -24.64008 -24.63967 -19.12805 -19.11802 -19.11577 -19.11198 -19.11169 -19.10894 -6.85179 -1.19413 -1.15089 -1.14958 -1.01832 -1.01354 -1.00451 -1.00239 -0.99414 -0.98872 -0.57207 -0.54078 -0.52768 -0.52331 -0.52036 -0.51498 -0.50782 -0.49745 -0.49008 -0.43656 -0.42142 -0.41347 -0.40857 -0.40478 -0.40237 -0.40161 -0.39089 -0.37769 -0.37634 -0.36714 -0.35284 -0.32448 -0.31836 -0.31541 -0.31282 -0.31238 -0.31026 -0.00266 0.02432 0.03074 0.03312 0.07901 0.08847 0.09178 0.10382 0.11180 0.13600 0.13627 0.14553 0.14830 0.15257 0.16102 0.16543 0.17173 0.17975 0.18503 0.19175 0.19284 0.19955 0.21269 0.22566 0.23068 0.23612 0.23923 0.24164 0.24597 0.25064 0.26398 0.26725 0.27171 0.27385 0.27989 0.28606 0.29714 0.30278 0.30729 0.31293 0.32912 0.33605 0.34428 0.35575 0.37269 0.39025 0.40868 0.43774 0.44271 0.45774 0.47646 0.49509 0.50025 0.50530 0.52578 0.53767 0.53895 0.54860 0.55308 0.56316 0.56703 0.59107 0.60488 0.62785 0.64166 0.65199 0.65664 0.66416 0.68633 0.75710 0.93145 0.95387 0.96582 0.97500 0.98391 0.98820 1.00581 1.01589 1.03608 1.03950 1.04250 1.05455 1.05604 1.05962 1.08586 1.10379 1.10548 1.11803 1.14561 1.21123 1.21875 1.22908 1.25917 1.26216 1.29524 1.30384 1.32071 1.33928 1.34382 1.35078 1.35526 1.37210 1.37775 1.38406 1.38729 1.40965 1.41150 1.41742 1.43309 1.44333 1.45943 1.46268 1.47229 1.49672 1.50466 1.52338 1.53252 1.55318 1.61153 1.62078 1.62641 1.65057 1.69845 1.70523 1.71571 1.73985 1.76312 1.79791 1.81695 1.83663 1.91273 2.02800 2.03372 2.10173 2.11057 2.14200 2.16079 2.21941 2.22930 2.26237 2.27578 2.30394 2.33363 2.36772 2.38256 2.39140 2.47117 2.55470 2.56524 2.61214 2.65389 2.66268 2.70283 2.72193 2.72641 2.77199 2.79483 2.81164 3.07163 3.08821 3.09623 3.12019 3.12565 3.13039 3.14602 3.14929 3.15289 3.15903 3.16196 3.17521 3.23896 3.31569 3.33473 3.36725 3.37658 3.40560 3.53420 3.66232 3.69331 3.70698 3.73929 3.78297 3.78630 3.80684 3.81913 3.82879 3.84881 3.85941 3.87465 3.89657 3.90333 3.91855 3.93010 3.93699 3.94857 3.96357 3.97300 4.10123 4.21270 4.24279 4.35800 4.64659 4.66812 4.95418 5.01085 5.03745 5.04408 5.06299 5.11880 5.32670 5.36189 5.36883 5.40803 5.44307 5.47041 5.58136 5.63378 5.68318 5.70015 5.71276 5.75845 6.31726 6.33910 6.40169 6.40872 6.43771 6.46074 6.48239 6.62080 6.64743 14.55234 49.88502 49.89248 49.90367 49.91567 49.93299 49.97397 66.82662 66.84792 66.86581 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 B F F F O H H H H O H O H H H O H O H O H 0.976449 -0.446674 -0.437933 -0.498364 -0.820402 0.337801 0.350840 0.373092 0.386685 -0.649911 0.308880 -0.779117 0.369607 0.311796 0.393740 -0.679792 0.310554 -0.760365 0.372688 -0.729892 0.310319 -1.00000 -5.4444 -2.5628 0.9164 6.0868 -104.1201 -91.3059 -62.9967 0.5228 10.5901 -3.8926 -17.9792 -5.1650 23.1442 0.5228 10.5901 -3.8926 -81.4333 -38.8640 7.4236 0.5824 -5.2781 -20.5540 -13.1295 -25.6759 2.5617 -3.4488 -2020.6662 -1083.7730 -267.3332 -13.3151 135.1578 3.0704 22.1487 33.0891 -14.8864 -442.2892 -285.4005 -238.2705 -33.6084 -4.7588 7.8009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-082 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF25 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1443226 RMSD=7.207e-10 Dipole=-1.3137307,1.5996628,-1.2041482 Quadrupole=0.4747513,-12.2838237,11.8090724,-1.4625617,-9.4601174,8.8518723 PG=C01 [X(B1F3H11O6)] 0 -1.0334811686 -0.4163964422 -0.1433071241 0 -1.9197424159 0.3036018057 -1.0110308928 0 -1.6932464997 -1.6263219068 0.2301926028 0 0.1269633141 -0.7516525404 -0.8854453327 0 -0.6484060227 0.3690336773 1.0030710531 0 -1.4052879295 0.5987197423 1.5549388859 0 2.2614185687 -0.3823238129 1.4420059983 0 2.287810852 1.1660049654 -0.1894934743 0 0.9605646606 -2.3353662957 1.8165101271 0 -0.5185396016 2.4175801585 -2.2981321113 0 -0.0096810015 2.0488582834 -3.0308871316 0 1.0016284729 2.4703889226 0.1022397131 0 0.4136956989 1.8197171037 0.5360469218 0 -1.0340010197 1.668510077 -1.9526784862 0 0.5861795296 2.5771933897 -0.7763830151 0 2.7709857411 0.3224698004 -0.3224826022 0 2.0853393748 -0.2499920636 -0.6971948916 0 1.6780548157 -0.6354471084 2.1816254246 0 0.820601841 -0.2489359927 1.9086439124 0 0.4300599224 -3.126588827 1.5943037936 0 -0.3337328507 -2.7593024395 1.1247416652 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0335,-.4164,-.1433;-1.9197,.3036,-1.011;-1.6932,-1.6263,.2302;.127,-.7517,-.8854;-.6484,.369,1.0031;-1.4053,.5987,1.5549;2.2614,-.3823,1.442;2.2878,1.166,-.1895;.9606,-2.3354,1.8165;-.5185,2.4176,-2.2981;-.0097,2.0489,-3.0309;1.0016,2.4704,.1022;.4137,1.8197,.536;-1.034,1.6685,-1.9527;.5862,2.5772,-.7764;2.771,.3225,-.3225;2.0853,-.25,-.6972;1.6781,-.6354,2.1816;.8206,-.2489,1.9086;.4301,-3.1266,1.5943;-.3337,-2.7593,1.1247; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 669.1688715580 21 21 21 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) -0.0221404698 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434155 0.000000 1.427835 2.305763 0.000000 1.417673 2.306152 2.307132 0.000000 1.442001 2.382684 2.381276 2.328869 0.000000 2.013142 2.633621 2.605510 3.182259 0.964460 0.000000 3.656603 4.895916 4.319190 3.179518 3.037150 3.797359 0.000000 3.679281 4.372890 4.880783 2.971703 3.267835 4.123571 2.249402 0.000000 3.391098 4.822376 3.172044 3.240926 3.250269 3.778166 2.376310 4.247968 0.000000 3.597202 2.844100 4.911772 3.529362 3.887332 4.352095 5.436567 3.726714 6.458214 0.000000 3.932400 3.282388 5.193841 3.530503 4.416175 5.008036 5.574524 3.759178 6.607576 0.965310 0.000000 3.540550 3.803780 4.905279 3.481682 2.819540 3.377385 3.394115 1.854937 5.102518 2.841740 3.319174 0.000000 2.748826 3.183864 4.050671 2.952084 1.857594 2.416128 3.013939 2.113305 4.382165 3.042873 3.599274 0.978380 0.000000 2.760554 1.879950 4.006925 2.888600 3.251735 3.685876 5.156510 3.794175 5.849453 0.972700 1.535067 3.001581 2.883131 0.000000 3.462032 3.391743 4.886565 3.362141 3.092997 3.649022 4.060347 2.287234 5.567450 1.887220 2.391020 0.977744 1.525121 2.198718 0.000000 3.879690 4.741032 4.902306 2.908869 3.667629 4.587187 1.967184 0.981171 3.862254 4.371917 4.248291 2.815061 2.921582 4.352848 3.172252 0.000000 3.171990 4.055322 4.126990 2.030354 3.278332 4.239917 2.150511 1.517828 3.454362 4.056985 3.888437 3.035457 2.932401 3.871327 3.201051 0.968624 0.000000 3.578508 4.900920 4.019402 3.438940 2.794708 3.379779 0.975408 3.039611 1.880911 5.849293 6.101167 3.798370 3.214711 5.454900 4.501451 2.895282 2.932927 0.000000 2.770590 4.042188 3.321720 2.922464 1.833012 2.407948 1.520361 2.925225 2.093148 5.157574 5.510735 3.269647 2.515735 4.693182 3.905295 3.018017 2.896542 0.979355 0.000000 3.536437 4.906684 2.935989 3.446933 3.705674 4.153068 3.302735 5.005950 0.978184 6.840227 6.954927 5.820576 5.058272 6.141460 6.178807 4.588029 4.033079 2.847495 2.920996 0.000000 2.754415 4.056887 1.982962 2.878151 3.146476 3.551002 3.533482 4.899770 1.527570 6.208891 6.363385 5.493484 4.676818 5.437501 5.739225 4.607717 3.932938 3.110475 2.872095 0.968900 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0763,-1.1951,.0839;-1.1101,-2.0006,.1048;1.1927,-2.083,.022;.0565,-.4196,-1.1027;.1464,-.3123,1.222;.1895,-.7977,2.0542;1.3489,2.2329,.0817;-.8402,2.3316,-.4259;2.9918,.5264,-.1064;-3.3969,-.3794,-.3755;-3.4609,-.2097,-1.3236;-1.8786,1.6296,.9415;-1.1714,.9962,1.1782;-2.6525,-.9988,-.2842;-2.5198,1.0627,.4687;-.1776,2.4796,-1.1343;-.0109,1.5795,-1.4508;1.9111,1.8035,.7532;1.3405,1.069,1.0598;3.4416,-.2614,-.4724;2.7843,-.9649,-.3642; 1.0070236 0.7254245 0.5145694 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= 489 RedAO= T EigKep= 6.10D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 549 549 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148611473565 -783.181369641690 -0.032758168125 -783.181532818608 -0.000163176918 -783.181687991902 -0.000155173294 -783.181696724010 -0.000008732108 -783.181697632424 -0.000000908414 -783.181697651908 -0.000000019484 -783.181697662244 -0.000000010337 -783.181697662285 -0.000000000041 -783.181697662 9 7.805327192603e+02 -3.210665983371e+03 9.777964727539e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1194.700S Wed Jun 28 09:25:26 2023 -24.63929 -24.63800 -24.63780 -19.12768 -19.11593 -19.11543 -19.11166 -19.11141 -19.10885 -6.84168 -1.19036 -1.14783 -1.14666 -1.01689 -1.01189 -1.00253 -1.00090 -0.99278 -0.98716 -0.56866 -0.53869 -0.52591 -0.52144 -0.51895 -0.51355 -0.50583 -0.49462 -0.48721 -0.43537 -0.42053 -0.41241 -0.40823 -0.40448 -0.40207 -0.40117 -0.39072 -0.37714 -0.37555 -0.36629 -0.35173 -0.32461 -0.31787 -0.31553 -0.31298 -0.31252 -0.31042 -0.00315 0.02357 0.03024 0.03228 0.07756 0.08685 0.08927 0.10123 0.10760 0.13356 0.13359 0.14316 0.14574 0.14973 0.15802 0.16198 0.16714 0.17494 0.18252 0.18797 0.18908 0.19601 0.20326 0.21573 0.22236 0.22787 0.23519 0.23745 0.24152 0.24809 0.25470 0.25990 0.26266 0.26651 0.27345 0.27850 0.28575 0.29016 0.29593 0.29683 0.31661 0.32282 0.33089 0.34382 0.36033 0.37996 0.39205 0.40689 0.41161 0.41839 0.44489 0.46029 0.47107 0.47664 0.49010 0.49128 0.50677 0.51580 0.52113 0.52557 0.53360 0.53748 0.54628 0.56050 0.57690 0.58249 0.58959 0.60064 0.61027 0.61899 0.62744 0.63926 0.64697 0.66731 0.67328 0.68406 0.69637 0.70612 0.72249 0.74563 0.75705 0.76366 0.77973 0.79590 0.80779 0.81735 0.82254 0.83213 0.86099 0.87286 0.88920 0.89095 0.90079 0.91427 0.92776 0.93984 0.94502 0.95734 0.96732 0.97178 0.98608 0.99222 1.00443 1.00931 1.01517 1.02186 1.03334 1.04094 1.05236 1.05365 1.05740 1.06992 1.07854 1.09701 1.10458 1.11110 1.12888 1.13447 1.14262 1.15323 1.15861 1.16926 1.18184 1.18552 1.21640 1.22392 1.23196 1.23800 1.24553 1.27335 1.27507 1.28482 1.29455 1.29821 1.31868 1.32641 1.33647 1.34594 1.35228 1.36333 1.37760 1.38379 1.39326 1.42237 1.42864 1.43044 1.44154 1.44618 1.46826 1.47562 1.49202 1.49667 1.50292 1.52680 1.53770 1.54498 1.55583 1.57895 1.60299 1.61605 1.62816 1.62944 1.65011 1.67424 1.69073 1.69621 1.71650 1.72036 1.74806 1.76484 1.81249 1.82564 1.83070 1.86974 1.92332 1.92875 1.93353 1.97779 1.99222 2.03578 2.05573 2.08413 2.11555 2.14633 2.15871 2.16819 2.20685 2.21202 2.22291 2.25898 2.27570 2.30668 2.34296 2.38578 2.50376 2.58930 2.60187 2.67664 2.70578 2.71919 2.72843 2.74651 2.75573 2.76946 2.79380 2.80288 2.81858 2.82566 2.85176 2.88155 2.90698 3.03632 3.09869 3.13457 3.14091 3.17285 3.18518 3.19438 3.23040 3.26582 3.28010 3.29401 3.32227 3.32591 3.35007 3.37186 3.37219 3.40473 3.42119 3.42741 3.44792 3.46194 3.47291 3.48253 3.49526 3.51242 3.53923 3.54909 3.57945 3.60676 3.61266 3.62035 3.63069 3.72102 3.82553 3.89430 3.93361 3.95708 3.98348 4.01006 4.03534 4.05094 4.08937 4.09743 4.12694 4.15267 4.17936 4.20753 4.22223 4.23166 4.25132 4.28514 4.29720 4.33002 4.36773 4.38317 4.41241 4.62983 4.64608 4.67140 4.68245 4.69694 4.70140 4.71477 4.73330 4.74540 4.75614 4.75825 4.78176 4.80876 4.81841 4.85321 4.86488 4.86994 4.88545 4.90294 4.90629 4.91946 4.94963 4.97105 5.00633 5.00895 5.02545 5.02884 5.03261 5.03792 5.04623 5.06535 5.08539 5.09487 5.09983 5.15054 5.17375 5.18801 5.20431 5.21513 5.22688 5.25173 5.25775 5.27009 5.28527 5.30345 5.32390 5.33467 5.33929 5.35860 5.37732 5.40063 5.40873 5.41838 5.42973 5.43765 5.45192 5.47140 5.49031 5.50185 5.52795 5.55176 5.59904 5.60068 5.60704 5.61322 5.61856 5.62590 5.64433 5.65594 5.68150 5.72235 5.75541 5.75811 5.81295 5.83676 5.83830 5.87624 5.91657 5.99530 6.09910 6.41138 6.49618 6.50221 6.52892 6.53785 6.62767 6.65660 6.65897 6.66895 6.67259 6.69337 6.72415 6.72851 6.74977 6.80190 6.86588 6.87555 6.91072 6.94201 6.96200 6.98772 7.00156 7.02201 7.03582 7.04935 7.07022 7.08024 7.08449 7.10465 7.12492 7.13396 7.15423 7.24592 7.32693 7.37577 7.40799 7.43145 7.43617 7.66153 8.05881 8.08320 14.34318 14.34920 14.36155 14.36537 14.37518 14.37633 14.38240 14.39243 14.40607 14.41550 14.42313 14.43597 14.44792 14.46582 14.48216 14.49847 14.53083 14.59544 14.64782 14.67404 14.67654 14.68732 14.70250 14.71704 15.00490 15.08411 15.09915 15.10209 15.10562 15.10931 16.04120 19.34008 19.35761 19.36733 19.39275 19.40771 19.41261 19.41961 19.44266 19.45230 19.48072 19.51447 19.56693 19.58955 19.61666 19.65116 50.00762 50.02361 50.04144 50.05333 50.06118 50.18805 67.00408 67.05622 67.07669 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 B F F F O H H H H O H O H H H O H O H O H 1.176617 -0.493479 -0.483072 -0.495737 -0.874867 0.308492 0.364660 0.408145 0.428602 -0.673160 0.283835 -0.822387 0.397496 0.364770 0.403172 -0.771773 0.347024 -0.811805 0.402173 -0.803826 0.345120 -1.00000 -5.2848 -2.3391 0.9276 5.8533 -102.0438 -89.9366 -62.7143 0.5063 10.0481 -3.8351 -17.1456 -5.0383 22.1839 0.5063 10.0481 -3.8351 -78.5969 -36.0093 7.2177 0.8011 -4.1501 -20.1026 -12.5389 -24.7412 2.4735 -3.2204 -1974.0838 -1068.8142 -266.5047 -13.5617 127.1745 2.9524 20.6020 32.1742 -14.8305 -437.6735 -283.4889 -235.3017 -31.8219 -5.4032 7.4889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-082 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF25 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1816977 RMSD=7.356e-09 Dipole=-1.2273262,1.5783676,-1.1426096 Quadrupole=0.462728,-11.7020902,11.2393622,-1.4835454,-9.1140896,8.4469135 PG=C01 [X(B1F3H11O6)] 0 -1.0334811686 -0.4163964422 -0.1433071241 0 -1.9197424159 0.3036018057 -1.0110308928 0 -1.6932464997 -1.6263219068 0.2301926028 0 0.1269633141 -0.7516525404 -0.8854453327 0 -0.6484060227 0.3690336773 1.0030710531 0 -1.4052879295 0.5987197423 1.5549388859 0 2.2614185687 -0.3823238129 1.4420059983 0 2.287810852 1.1660049654 -0.1894934743 0 0.9605646606 -2.3353662957 1.8165101271 0 -0.5185396016 2.4175801585 -2.2981321113 0 -0.0096810015 2.0488582834 -3.0308871316 0 1.0016284729 2.4703889226 0.1022397131 0 0.4136956989 1.8197171037 0.5360469218 0 -1.0340010197 1.668510077 -1.9526784862 0 0.5861795296 2.5771933897 -0.7763830151 0 2.7709857411 0.3224698004 -0.3224826022 0 2.0853393748 -0.2499920636 -0.6971948916 0 1.6780548157 -0.6354471084 2.1816254246 0 0.820601841 -0.2489359927 1.9086439124 0 0.4300599224 -3.126588827 1.5943037936 0 -0.3337328507 -2.7593024395 1.1247416652