Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF147 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9164,2.0332,.1452;1.7194,1.6897,.6819;1.0899,1.874,-.8618;2.9554,1.6598,2.3031;1.0253,-.8157,2.5544;.8845,-.949,3.4971;-.855,.4163,.9401;.1323,1.4163,.4248;1.0288,-1.7132,2.1478;-.2959,-.0147,1.621;2.7724,1.0403,1.5881;2.2423,.3234,2.0034;.894,-3.2191,1.3006;1.2002,-2.9917,.4158;-.0619,-3.2875,1.1992;1.2513,1.641,-2.3249;.3263,1.7404,-2.6637;1.447,.7016,-2.4208;-1.3261,1.8895,-3.0398;-1.5739,2.769,-2.7351;-1.7171,1.2927,-2.3879;-1.3575,-.5675,-.0049;-.3247,-1.1177,-.7854;-2.0233,-1.6166,.6553;-2.2752,.07,-.8667; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071917/Gau-12068.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071917/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF14 #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 7H2O-BF3/ CONF147 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 5 7 7 7 9 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 10 12 8 10 22 13 12 14 15 17 18 19 20 21 23 24 25 1.0251 1.0342 1.036 1.5336 1.4903 0.9636 0.9625 0.9853 1.8051 1.7556 1.4968 0.9809 1.4537 1.7331 0.9836 0.9635 0.9637 0.9901 0.9643 1.7013 0.9632 0.9664 1.4067 1.407 1.4112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 6 9 9 10 8 8 10 2 2 4 9 9 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 10 12 10 12 12 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.0724 104.5991 107.3418 106.1762 117.441 119.9146 101.1521 117.3214 93.2786 99.0068 117.1507 110.5428 107.2607 100.8395 104.93 102.6565 100.9695 103.6177 102.6563 105.7791 104.6806 105.0676 100.9399 104.2685 111.8163 111.2931 108.4218 108.4304 108.3784 108.4039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 5 5 5 16 1 1 1 5 5 5 16 2 3 8 9 10 12 17 2 3 8 9 10 12 17 11 16 7 13 7 11 19 11 16 7 13 7 11 19 10 13 12 16 2 8 7 10 13 12 16 2 8 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.5815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9251 171.8693 175.1802 170.0633 168.2472 172.8997 180.6934 176.4511 180.7294 184.9122 170.4346 179.6874 178.2906 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 12 12 6 6 9 9 10 10 6 6 10 10 12 12 8 8 8 10 10 10 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 8 22 8 22 8 22 2 4 2 4 2 4 14 15 14 15 14 15 23 24 25 23 24 25 20 21 20 21 6.4794 -110.4816 120.6905 3.7295 139.8678 -111.7362 -107.0513 1.3447 162.7294 53.7051 49.8888 -59.1355 126.2584 -113.905 -117.5685 2.2682 0.1663 120.003 -126.8841 -17.6687 97.6405 -153.1441 -4.5193 104.6961 -170.3113 83.6458 67.6075 -38.4355 -29.7137 -135.7567 45.047 166.4804 -74.3785 -67.2908 54.1427 173.2838 57.4157 -49.8279 166.2618 59.0182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 796.3267200331 25 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= 326 RedAO= T EigKep= 1.65D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 56 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00148 0.00173 0.00319 0.00523 0.00607 0.00816 0.00898 0.01132 0.01445 0.01697 0.01844 0.02094 0.02297 0.02492 0.02701 0.03158 0.03707 0.03807 0.04149 0.04508 0.05018 0.05054 0.05408 0.05533 0.05926 0.06159 0.06298 0.06704 0.06820 0.07139 0.07563 0.08129 0.08385 0.08734 0.09660 0.10342 0.10864 0.11072 0.11321 0.11620 0.13000 0.13566 0.14701 0.16104 0.18082 0.23006 0.25168 0.25784 0.29027 0.34072 0.36531 0.40935 0.42252 0.43773 0.44392 0.45925 0.49428 0.50089 0.50446 0.54266 0.54443 0.54678 0.54838 0.54874 0.55494 0.55790 0.58356 1.58839 -4.23116850e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.92417 1.94145 1.95074 2.97849 2.89497 1.82520 1.82433 1.86265 3.43236 3.36374 2.87773 1.85488 2.72378 3.34206 1.85992 1.82468 1.83849 1.86978 1.82572 3.27489 1.82487 1.83985 2.68177 2.70632 2.69797 1.90182 1.81919 1.88640 1.85478 2.04669 2.04993 1.69435 2.17839 1.59790 1.73328 1.97558 1.94895 1.95842 1.77815 1.84392 1.94099 1.68798 1.83305 1.86085 1.89729 1.84031 1.93724 1.81567 1.83439 1.96613 1.94822 1.89589 1.87689 1.88714 1.88715 2.96379 3.16534 2.99361 2.99403 2.99218 2.94534 3.07357 3.12090 3.09305 3.14011 3.32268 3.04048 3.14667 3.12163 0.21882 -1.82336 2.21431 0.17212 2.19961 -2.14180 -2.11069 -0.16891 2.43538 0.45678 0.45762 -1.52099 1.96617 -2.28187 -2.33020 -0.29506 -0.15007 1.88507 -1.97635 0.04038 1.81300 -2.45345 0.12087 2.13760 -2.39097 2.02035 1.82104 -0.05083 0.23211 -1.63976 0.70180 2.81557 -1.38842 -1.23681 0.87696 2.95616 1.58066 -0.37170 -2.69940 1.63142 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -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 -0.00009 0.00005 -0.00017 0.00033 -0.00022 0.00001 0.00003 0.00024 -0.00138 0.00023 0.00059 0.00019 -0.00008 -0.00185 -0.00001 0.00000 0.00008 -0.00021 -0.00002 0.00170 -0.00002 -0.00001 -0.00009 0.00053 -0.00005 -0.00025 0.00027 -0.00003 -0.00014 -0.00283 -0.00154 0.00025 0.00281 0.00117 -0.00046 -0.00055 -0.00042 -0.00131 -0.00071 0.00009 -0.00270 0.00042 0.00023 -0.00009 -0.00150 0.00030 0.00107 -0.00128 0.00021 0.00015 -0.00012 0.00012 -0.00018 0.00025 -0.00023 0.00101 -0.00080 -0.00048 -0.00039 0.00003 -0.00091 -0.00001 -0.00039 0.00021 -0.00001 -0.00041 0.00018 -0.00003 0.00018 -0.00003 0.00100 -0.00029 0.00074 -0.00007 -0.00057 0.00007 -0.00042 0.00223 0.00281 0.00234 0.00292 -0.00247 -0.00338 -0.00347 -0.00438 -0.00044 -0.00135 0.00382 0.00188 0.00162 -0.00032 0.00057 -0.00137 0.00082 0.00082 0.00376 0.00376 0.00208 0.00209 0.00040 0.00020 -0.00008 0.00155 0.00134 0.00107 -0.00222 -0.00226 -0.00392 -0.00395 0.00008 -0.00004 0.00020 -0.00035 0.00017 -0.00001 -0.00003 -0.00023 0.00155 -0.00032 -0.00067 -0.00018 0.00011 0.00160 0.00002 -0.00001 -0.00008 0.00018 0.00001 -0.00151 0.00003 0.00001 0.00010 -0.00058 0.00009 0.00028 -0.00030 0.00015 0.00014 0.00333 0.00164 -0.00007 -0.00329 -0.00132 0.00058 0.00042 0.00039 0.00131 0.00072 -0.00007 0.00328 -0.00016 -0.00015 0.00007 0.00147 -0.00019 -0.00114 0.00137 -0.00018 -0.00017 0.00015 -0.00014 0.00019 -0.00024 0.00022 -0.00094 0.00076 0.00029 0.00028 -0.00000 0.00100 0.00008 0.00023 -0.00031 -0.00001 0.00047 -0.00025 0.00003 -0.00026 0.00024 -0.00074 0.00053 -0.00045 -0.00042 0.00015 -0.00045 0.00013 -0.00261 -0.00328 -0.00276 -0.00342 0.00242 0.00323 0.00372 0.00453 0.00019 0.00100 -0.00408 -0.00211 -0.00121 0.00076 -0.00028 0.00170 0.00006 -0.00022 -0.00348 -0.00377 -0.00169 -0.00198 -0.00041 -0.00018 0.00009 -0.00161 -0.00138 -0.00111 0.00239 0.00238 0.00413 0.00412 -0.00001 0.00001 0.00002 -0.00002 -0.00005 0.00000 -0.00000 0.00001 0.00018 -0.00010 -0.00008 0.00000 0.00004 -0.00024 0.00001 -0.00000 -0.00000 -0.00003 -0.00001 0.00018 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00003 -0.00003 0.00012 -0.00000 0.00051 0.00011 0.00018 -0.00048 -0.00016 0.00011 -0.00012 -0.00003 0.00001 0.00000 0.00003 0.00058 0.00026 0.00008 -0.00002 -0.00003 0.00010 -0.00007 0.00009 0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00007 -0.00005 -0.00019 -0.00011 0.00002 0.00008 0.00008 -0.00017 -0.00009 -0.00002 0.00007 -0.00007 -0.00000 -0.00007 0.00021 0.00025 0.00024 0.00029 -0.00049 -0.00041 -0.00037 -0.00030 -0.00038 -0.00046 -0.00041 -0.00050 -0.00006 -0.00016 0.00025 0.00015 -0.00025 -0.00035 -0.00026 -0.00022 0.00040 0.00044 0.00029 0.00033 0.00089 0.00060 0.00027 -0.00001 0.00039 0.00011 -0.00001 0.00001 0.00001 -0.00006 -0.00004 -0.00004 0.00017 0.00013 0.00021 0.00016 1.92416 1.94146 1.95077 2.97847 2.89492 1.82520 1.82433 1.86266 3.43253 3.36365 2.87765 1.85488 2.72381 3.34182 1.85993 1.82468 1.83849 1.86975 1.82571 3.27508 1.82487 1.83986 2.68177 2.70627 2.69801 1.90185 1.81916 1.88652 1.85478 2.04719 2.05004 1.69454 2.17791 1.59775 1.73339 1.97546 1.94892 1.95843 1.77815 1.84395 1.94157 1.68824 1.83313 1.86082 1.89726 1.84041 1.93717 1.81576 1.83442 1.96611 1.94825 1.89588 1.87691 1.88714 1.88715 2.96387 3.16529 2.99342 2.99392 2.99220 2.94543 3.07365 3.12074 3.09295 3.14009 3.32275 3.04040 3.14667 3.12156 0.21903 -1.82311 2.21455 0.17241 2.19912 -2.14221 -2.11106 -0.16921 2.43500 0.45632 0.45721 -1.52148 1.96612 -2.28202 -2.32996 -0.29491 -0.15033 1.88472 -1.97662 0.04016 1.81340 -2.45301 0.12116 2.13793 -2.39008 2.02095 1.82131 -0.05084 0.23250 -1.63965 0.70180 2.81559 -1.38841 -1.23687 0.87692 2.95612 1.58084 -0.37158 -2.69919 1.63159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001065 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.113073e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 5 7 7 7 9 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 10 12 8 10 22 13 12 14 15 17 18 19 20 21 23 24 25 1.0182 1.0274 1.0323 1.5761 1.532 0.9659 0.9654 0.9857 1.8163 1.78 1.5228 0.9816 1.4414 1.7685 0.9842 0.9656 0.9729 0.9894 0.9661 1.733 0.9657 0.9736 1.4191 1.4321 1.4277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 6 9 9 10 8 8 10 2 2 4 9 9 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 10 12 10 12 12 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.9664 104.2321 108.0826 106.2711 117.2665 117.4522 97.0793 124.8123 91.5531 99.3095 113.1926 111.6664 112.2094 101.8804 105.6487 111.2105 96.7139 105.026 106.6186 108.7065 105.4417 110.9954 104.0302 105.1029 112.6511 111.625 108.6266 107.5381 108.125 108.126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 5 5 5 16 1 1 1 5 5 5 2 3 8 9 10 12 17 2 3 8 9 10 12 11 16 7 13 7 11 19 11 16 7 13 7 11 10 13 12 16 2 8 7 10 13 12 16 2 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.8128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.3605 171.5213 171.5454 171.4395 168.7558 176.1028 178.8145 177.2185 179.9153 190.3755 174.2065 180.2908 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 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 12 12 6 6 9 9 10 10 6 6 10 10 12 12 8 8 8 10 10 10 3 3 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 8 22 8 22 8 22 2 4 2 4 2 4 14 15 14 15 14 15 23 24 25 23 24 25 20 21 20 12.5374 -104.4711 126.8705 9.862 126.0286 -122.716 -120.9334 -9.6779 139.5372 26.1715 26.2195 -87.1462 112.6534 -130.7414 -133.5108 -16.9055 -8.5986 108.0066 -113.2367 2.3138 103.8771 -140.5724 6.9252 122.4757 -136.9923 115.7574 104.3377 -2.9126 13.2989 -93.9514 40.2104 161.3204 -79.5504 -70.8639 50.2461 169.3753 90.5654 -21.2969 -154.6641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0249643814 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9164,2.0332,.1452;1.7194,1.6897,.6819;1.0899,1.874,-.8618;2.9554,1.6598,2.3031;1.0253,-.8157,2.5544;.8845,-.949,3.4971;-.855,.4163,.9401;.1324,1.4163,.4248;1.0288,-1.7132,2.1478;-.2959,-.0147,1.621;2.7724,1.0403,1.5881;2.2423,.3234,2.0034;.894,-3.2191,1.3006;1.2002,-2.9917,.4158;-.0619,-3.2875,1.1992;1.2513,1.641,-2.3249;.3263,1.7404,-2.6637;1.447,.7016,-2.4208;-1.3262,1.8895,-3.0398;-1.5739,2.769,-2.7351;-1.7171,1.2927,-2.3879;-1.3575,-.5675,-.0049;-.3247,-1.1177,-.7854;-2.0233,-1.6166,.6553;-2.2752,.07,-.8667; 0.000000 1.025056 0.000000 1.034167 1.677208 0.000000 2.992238 2.038918 3.680031 0.000000 3.732547 3.203895 4.348443 3.149035 0.000000 4.486580 3.947816 5.197265 3.538371 0.962459 0.000000 2.526651 2.883690 3.025635 4.233607 2.767564 3.380567 0.000000 1.036035 1.630787 1.667812 3.399582 3.211624 3.949646 1.496827 0.000000 4.249449 3.768958 4.682848 3.887505 0.985299 1.557409 3.089021 3.683214 0.000000 2.800246 2.801465 3.413509 3.720223 1.805073 2.405378 0.980854 1.913701 2.217451 0.000000 2.551943 1.533560 3.086715 0.963567 2.725987 3.341574 3.737339 2.909413 3.306841 3.244799 0.000000 2.852046 1.971451 3.455674 1.544116 1.755643 2.386206 3.276101 2.852813 2.375083 2.589027 0.983601 0.000000 5.377832 5.015928 5.536562 5.390512 2.713938 3.158812 4.050302 4.778467 1.733097 3.433130 4.664076 3.854973 0.000000 5.040108 4.717531 5.031831 5.317760 3.055971 3.710339 4.014146 4.535497 2.159540 3.543056 4.483647 3.820453 0.963468 0.000000 5.511543 5.311538 5.675852 5.898990 3.021298 3.412410 3.796624 4.771073 2.137257 3.308140 5.187920 4.358259 0.963661 1.514632 0.000000 2.523397 3.043362 1.490332 4.931838 5.467522 6.382661 4.073904 2.977109 5.595050 4.550323 4.241013 4.631651 6.073840 5.382888 6.199461 0.000000 2.885160 3.624373 1.961613 5.620339 5.852434 6.745398 4.017024 3.111505 5.964160 4.671911 4.954949 5.240313 6.374487 5.713124 6.352361 0.990074 0.000000 2.939233 3.267541 1.983082 5.050615 5.218477 6.169486 4.083693 3.215024 5.184382 4.459508 4.235873 4.510965 5.433776 4.663423 5.594096 0.964321 1.547284 0.000000 3.897950 4.813086 3.252890 6.850638 6.643951 7.461557 4.269860 3.788697 6.740598 5.139120 6.239928 6.373400 7.061495 6.492250 6.809417 2.686273 1.701280 3.079732 0.000000 3.878094 4.866885 3.377335 6.865072 6.898179 7.662108 4.422576 3.837448 7.120858 5.325259 6.369402 6.557302 7.631115 7.128071 7.378741 3.069622 2.161956 3.674104 0.963190 0.000000 3.728387 4.625039 3.247567 6.631268 6.032659 6.813772 3.547848 3.368573 6.094931 4.449848 6.002406 5.991723 6.385833 5.893028 6.048580 2.989471 2.110053 3.219080 0.966401 1.523319 0.000000 3.457848 3.877330 3.561637 5.374845 3.505596 4.175632 1.453749 2.517904 3.411886 2.018957 4.709471 4.217303 3.715390 3.549029 3.244485 4.131089 3.902743 3.913169 3.904933 4.316632 3.044458 0.000000 3.512068 3.769971 3.310217 5.292729 3.614999 4.453185 2.368981 2.845149 3.284860 2.647377 4.459056 4.055120 3.201905 2.698166 2.952229 3.530465 3.481489 3.020503 3.889503 4.524192 3.212005 1.406677 0.000000 4.714102 4.993961 4.917123 6.183632 3.679913 4.120251 2.361923 3.728072 3.398831 2.546085 5.561318 4.876095 3.390391 3.512742 2.633400 5.496964 5.273186 5.184583 5.141258 5.561518 4.221285 1.407026 2.282529 0.000000 3.881252 4.580153 3.818155 6.319355 4.835454 5.483133 2.324071 3.045751 4.814908 3.180190 5.696136 5.358131 5.055582 4.805988 4.521019 4.126792 3.575956 4.082788 2.988876 3.356649 2.029902 1.411153 2.285131 2.285780 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8202,1.9387,-.7215;-.0186,2.457,-.4413;1.445,1.8392,.0965;-1.6257,3.6608,-.7953;-2.7009,.7095,-.5702;-3.4559,.6551,-1.1645;-.2158,-.306,-1.2429;.4741,.9924,-.9627;-2.9135,.1297,.1975;-1.1454,-.0128,-1.1331;-1.3883,3.0498,-.089;-1.9689,2.2675,-.2249;-3.1042,-.9795,1.5155;-2.3861,-.7296,2.1073;-2.7923,-1.7977,1.1131;2.3777,1.6211,1.2383;2.9591,.8914,.9071;1.8489,1.2152,1.935;3.8066,-.396,.1868;4.1565,-.0365,-.6354;3.0757,-.9629,-.0932;.0767,-1.4182,-.3536;.0552,-1.0269,.9974;-.8444,-2.4675,-.5275;1.367,-1.9033,-.6557; 0.7332264 0.5510633 0.3862716 -24.63747 -24.63172 -24.63054 -19.16380 -19.14006 -19.13808 -19.13706 -19.13648 -19.13234 -19.10902 -6.84072 -1.19207 -1.14770 -1.14362 -1.07138 -1.03605 -1.03396 -1.02657 -1.01749 -1.01543 -0.99339 -0.57352 -0.56557 -0.55772 -0.54632 -0.54191 -0.54149 -0.54096 -0.54074 -0.51963 -0.49412 -0.48961 -0.44518 -0.43113 -0.42460 -0.42291 -0.41471 -0.40657 -0.40321 -0.39999 -0.38947 -0.37982 -0.37686 -0.36113 -0.35399 -0.34333 -0.33677 -0.33404 -0.33112 -0.32868 -0.31372 -0.00618 0.01452 0.02684 0.03032 0.06100 0.06871 0.08252 0.08371 0.10181 0.11357 0.12195 0.12825 0.13312 0.14161 0.14600 0.14879 0.15385 0.16189 0.17125 0.17451 0.17704 0.18159 0.18617 0.19419 0.19788 0.20319 0.21370 0.22334 0.23147 0.23536 0.23856 0.24095 0.25728 0.26723 0.26903 0.26953 0.28337 0.28601 0.29185 0.29277 0.29662 0.30130 0.30496 0.31583 0.31998 0.32243 0.32995 0.34260 0.36054 0.36592 0.37391 0.38318 0.39330 0.40525 0.42848 0.43641 0.45145 0.46353 0.47790 0.48913 0.50047 0.50611 0.51306 0.53067 0.53463 0.54629 0.55419 0.55781 0.56838 0.57379 0.58166 0.59770 0.61429 0.62669 0.63768 0.64511 0.66887 0.68603 0.70219 0.78919 0.92847 0.93310 0.94367 0.95690 0.96294 0.97076 0.97384 0.98688 1.00061 1.00615 1.01103 1.02682 1.03781 1.04853 1.06163 1.07261 1.08398 1.08989 1.09611 1.10823 1.11773 1.14374 1.18467 1.19967 1.21578 1.23013 1.26106 1.27023 1.28812 1.29994 1.31982 1.33425 1.33932 1.34237 1.36164 1.37404 1.37592 1.37886 1.39003 1.39782 1.40379 1.41102 1.42007 1.43317 1.44192 1.46833 1.47718 1.48718 1.49361 1.51722 1.54001 1.56008 1.58384 1.59383 1.61236 1.62303 1.63101 1.64391 1.64764 1.68159 1.69854 1.71366 1.71830 1.74049 1.75371 1.77042 1.82970 1.85121 1.89586 1.96467 2.00465 2.00807 2.00882 2.02629 2.03763 2.05177 2.08605 2.14484 2.17493 2.17812 2.21688 2.27363 2.28400 2.29340 2.33120 2.35526 2.38449 2.39801 2.43190 2.51180 2.58663 2.61872 2.63021 2.65089 2.65548 2.67520 2.71549 2.73509 2.76945 2.78737 2.79645 2.83908 2.86202 2.90111 3.08138 3.08590 3.10133 3.11468 3.12027 3.12997 3.13485 3.15074 3.15767 3.16204 3.17813 3.19046 3.25230 3.28278 3.29804 3.30042 3.31640 3.32901 3.33488 3.35328 3.48874 3.52701 3.65725 3.68672 3.69957 3.71980 3.73923 3.79191 3.80787 3.81484 3.82383 3.83491 3.84599 3.85596 3.87446 3.88751 3.89195 3.89920 3.91972 3.92315 3.93983 3.95926 3.97101 3.97895 4.11808 4.25110 4.26357 4.39000 4.66352 4.66957 4.96635 4.98664 4.99646 5.00733 5.03380 5.06252 5.18660 5.30521 5.36978 5.39265 5.39359 5.42564 5.46564 5.59363 5.60993 5.61778 5.64502 5.65146 5.67935 5.74597 5.79104 6.32598 6.33477 6.35888 6.40824 6.42791 6.46467 6.48338 6.58580 6.63483 14.59412 49.86656 49.87967 49.89547 49.90865 49.92127 49.94019 49.99874 66.83799 66.85195 66.87022 1-A. -3.7354 7.4227 -1.0486 8.3755 -59.5258 -76.0490 -66.4231 -4.2930 2.4775 -10.9426 7.8068 -8.7164 0.9096 -4.2930 2.4775 -10.9426 -23.7141 43.4754 17.0871 -33.4074 18.8131 -69.8504 -5.3792 8.0356 -17.2451 12.3812 -1738.1561 -1143.8010 -353.5530 -22.6221 1.8864 -78.5518 -134.1272 17.0750 -5.8461 -502.3264 -347.6681 -262.2006 -33.8905 27.4389 -25.0804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.904,2.1304,.2959;1.7388,1.7264,.7162;1.0174,2.1442,-.7251;3.3082,1.3994,2.1297;1.1026,-.879,2.6059;.9981,-.882,3.5656;-.7948,.3589,.9817;.154,1.4594,.5258;.9407,-1.8044,2.3076;-.2122,-.0953,1.6281;2.8603,.89,1.442;2.3305,.2105,1.9176;.3446,-3.3004,1.5766;.9508,-3.6232,.8978;-.3941,-2.9007,1.0856;1.1226,2.2068,-2.2522;.2353,1.9515,-2.6077;1.7278,1.5149,-2.5497;-1.3565,1.49,-3.1143;-1.9255,2.2637,-3.2147;-1.717,1.0075,-2.3494;-1.1952,-.5234,-.0854;-.1275,-.8347,-.9669;-1.7133,-1.7598,.4184;-2.2244,.114,-.8421; 0.000000 1.018229 0.000000 1.027372 1.665016 0.000000 3.110882 2.137286 3.735297 0.000000 3.798959 3.280867 4.499191 3.206625 0.000000 4.446863 3.933437 5.250595 3.550098 0.965392 0.000000 2.548385 2.891307 3.063439 4.385742 2.787533 3.380922 0.000000 1.032289 1.618407 1.667176 3.539072 3.270255 3.928714 1.522829 0.000000 4.419343 3.954253 4.979390 3.987589 0.985670 1.561009 3.073982 3.800736 0.000000 2.823884 2.820773 3.473476 3.857316 1.816326 2.416123 0.981559 1.940636 2.170685 0.000000 2.584478 1.576150 3.108998 0.965856 2.752042 3.334325 3.722070 2.913415 3.419671 3.232045 0.000000 2.889828 2.022789 3.528100 1.553839 1.780017 2.384292 3.265767 2.869511 2.478562 2.577355 0.984226 0.000000 5.607715 5.287061 5.949290 5.583611 2.738115 3.198750 3.878473 4.878118 1.768544 3.253563 4.889454 4.047981 0.000000 5.785149 5.410390 5.991728 5.683438 3.235954 3.825416 4.348662 5.158081 2.301250 3.785787 4.930723 4.200069 0.965581 0.000000 5.255489 5.108403 5.542732 5.769530 2.939122 3.487610 3.285742 4.429886 2.115792 2.863154 5.008781 4.218376 0.972887 1.538164 0.000000 2.558555 3.069454 1.531953 4.962810 5.755312 6.588101 4.189201 3.035537 6.075693 4.705131 4.289611 4.778215 6.752332 6.628761 6.287122 0.000000 2.984922 3.655036 2.047658 5.673667 5.995449 6.835218 4.059704 3.172992 6.226059 4.725630 4.941451 5.281977 6.715819 6.623968 6.130267 0.989444 0.000000 3.025677 3.272743 2.056614 4.940453 5.718565 6.608695 4.491160 3.455290 5.935513 4.879605 4.196108 4.692724 6.490485 6.236084 6.100440 0.966130 1.556103 0.000000 4.141117 4.930429 3.430951 7.019035 6.661827 7.469378 4.286291 3.941204 6.747334 5.129619 6.237124 6.367964 6.917084 6.896715 6.151729 2.720860 1.732998 3.135583 0.000000 4.510875 5.400732 3.856586 7.530053 7.275022 8.025962 4.745224 4.354672 7.433726 5.652738 6.817400 6.976413 7.685679 7.735713 6.892712 3.197038 2.266064 3.788065 0.965681 0.000000 3.889433 4.675162 3.377480 6.743030 6.005325 6.777102 3.516736 3.460020 6.054516 4.393293 5.944819 5.935044 6.182358 6.253339 5.368739 3.084070 2.183871 3.487710 0.973608 1.539608 0.000000 3.405060 3.783202 3.524349 5.374406 3.556588 4.274206 1.441361 2.474949 3.453843 2.021301 4.558316 4.120805 3.583970 3.896186 2.768470 4.185869 3.812265 4.332585 3.640631 4.253740 2.782385 0.000000 3.383802 3.588180 3.200481 5.136512 3.778849 4.670382 2.380536 2.751427 3.578141 2.699617 4.207692 3.931173 3.573728 3.523487 2.924387 3.530681 3.253733 3.386447 3.395036 4.229209 2.798534 1.419130 0.000000 4.690289 4.915251 4.899584 6.174510 3.672909 4.245820 2.376961 3.723116 3.257995 2.547028 5.384042 4.741518 2.819556 3.286222 1.867379 5.559586 5.169929 5.601315 4.813407 5.425289 3.913929 1.432123 2.299950 0.000000 3.892004 4.553625 3.826869 6.410461 4.893290 5.550228 2.330325 3.055860 4.859925 3.192968 5.628026 5.326627 4.910048 5.203441 4.019313 4.191770 3.541695 4.527483 2.794525 3.215546 1.824148 1.427706 2.304969 2.315498 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8833,1.9718,-.807;.134,2.4984,-.362;1.6436,1.8355,-.1296;-1.4847,3.8766,-.1424;-2.7564,.9478,-.4378;-3.4654,1.0832,-1.0789;-.3491,-.2204,-1.2191;.4625,1.0504,-1.006;-3.0595,.2257,.1608;-1.2458,.13,-1.0281;-1.1748,3.0758,.2997;-1.8358,2.3798,.0823;-3.2871,-1.2628,1.0883;-3.1007,-1.1225,2.0252;-2.5077,-1.7319,.7435;2.8204,1.6046,.8236;3.1291,.6768,.6726;2.4915,1.6217,1.7319;3.5809,-.9595,.324;4.2547,-.9927,-.367;2.7831,-1.3435,-.081;.0112,-1.2825,-.3138;.2577,-.8173,1.004;-1.0142,-2.2792,-.2348;1.2017,-1.9072,-.7943; 0.7593978 0.5514156 0.3738718 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.67D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -1.46960898e+00 2.92030335e+00 -4.12545864e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000582510 0.001096166 0.000028437 -0.001721256 0.001026951 -0.001328704 -0.000141226 0.000650216 0.002394658 0.001800704 0.001901895 0.001877871 0.000517402 0.001764718 -0.000953230 -0.000043753 -0.000153406 0.002853091 -0.001021990 0.000476873 0.001764559 -0.000135965 -0.000827290 -0.000693109 -0.000123071 -0.001060193 0.000240870 0.000063410 -0.000628787 -0.000328996 0.001719705 -0.000583499 -0.001136533 -0.001500852 -0.001733977 0.001051813 0.001746142 -0.001082610 0.001869056 0.001404872 0.000752615 -0.003252818 -0.004079492 -0.000244048 0.000087402 0.000832787 0.000782880 -0.001676792 -0.000376216 -0.000026243 -0.000421970 0.001624304 -0.002252490 -0.000759468 0.000715671 -0.000157750 -0.002617204 -0.001073576 0.003331304 0.000051616 -0.002209148 -0.004358820 0.004208762 0.001798127 0.005940887 0.005531876 0.007866633 -0.003901749 -0.005896839 -0.002993539 -0.007630018 0.004964686 -0.005252182 0.006916377 -0.007859033 0.007866633 0.002771521 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.073094106771 -860.073104260347 -0.000010153576 -860.073104261164 -0.000000000816 -860.073104378244 -0.000000117080 -860.073104379743 -0.000000001500 -860.073104380002 -0.000000000259 -860.073104380046 -0.000000000044 -860.073104380 7 8.572730116395e+02 -3.632548812305e+03 1.119236793206e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT22161.400S Tue Apr 25 16:41:02 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.762184 0.530555 0.548274 0.325706 -0.805509 0.337007 -0.856596 0.477092 0.454137 0.410872 -0.727008 0.438292 -0.575002 0.296821 0.300963 -0.719808 0.434071 0.311860 -0.644266 0.313418 0.336467 0.940238 -0.439755 -0.455901 -0.469743 -0.00000 -24.64517 -24.64328 -24.63443 -19.17315 -19.13661 -19.13581 -19.13354 -19.13304 -19.13302 -19.11503 -6.85178 -1.19524 -1.15465 -1.14708 -1.07788 -1.03083 -1.02797 -1.02196 -1.01400 -1.01369 -0.99942 -0.57996 -0.57202 -0.56465 -0.54522 -0.54358 -0.54179 -0.53940 -0.53760 -0.52293 -0.49570 -0.49395 -0.44489 -0.42940 -0.42825 -0.42484 -0.41884 -0.40788 -0.40158 -0.39567 -0.39005 -0.38346 -0.38074 -0.36791 -0.35976 -0.34199 -0.33556 -0.33124 -0.33055 -0.32932 -0.32021 -0.00414 0.01588 0.02666 0.03292 0.06298 0.06599 0.08423 0.08858 0.10594 0.10866 0.12119 0.12497 0.13931 0.14264 0.14736 0.14851 0.15710 0.16472 0.17226 0.17448 0.17571 0.18489 0.18643 0.19201 0.20048 0.20615 0.21751 0.22109 0.22618 0.23470 0.24595 0.24885 0.25614 0.25989 0.26579 0.26952 0.27572 0.27990 0.28424 0.28673 0.29182 0.29540 0.30536 0.31490 0.31673 0.32265 0.32458 0.33949 0.34563 0.36009 0.37399 0.37934 0.38643 0.39581 0.40596 0.42682 0.45691 0.46035 0.46695 0.49646 0.50156 0.50709 0.51847 0.52546 0.52732 0.54107 0.54968 0.55550 0.56031 0.58209 0.58663 0.59893 0.60930 0.61495 0.63468 0.65437 0.66153 0.68746 0.70271 0.77924 0.94014 0.94757 0.95458 0.95620 0.96086 0.96569 0.98256 0.98647 0.99954 1.01541 1.01700 1.02262 1.03925 1.04226 1.07018 1.07314 1.08137 1.09839 1.10084 1.11190 1.11592 1.13949 1.17591 1.20195 1.22895 1.23938 1.26399 1.27008 1.28398 1.29239 1.31096 1.31887 1.33527 1.33807 1.35958 1.36168 1.36512 1.37198 1.38365 1.39684 1.40100 1.40818 1.41683 1.43276 1.43724 1.45573 1.45783 1.47512 1.48361 1.49970 1.52769 1.54569 1.56960 1.58168 1.60065 1.60888 1.61768 1.63770 1.63955 1.66323 1.69297 1.70777 1.71726 1.73607 1.74664 1.77180 1.82559 1.85029 1.88422 1.93514 1.99605 2.01250 2.01657 2.02487 2.04139 2.06052 2.11270 2.15036 2.19028 2.20268 2.23775 2.26643 2.28195 2.30503 2.33443 2.35221 2.38630 2.39342 2.44106 2.51790 2.57996 2.59379 2.60643 2.62045 2.64157 2.69175 2.70124 2.70952 2.74134 2.75647 2.77079 2.83507 2.84593 2.87527 3.08025 3.09028 3.09466 3.10594 3.11518 3.11904 3.12853 3.14470 3.15183 3.17441 3.17827 3.18416 3.24648 3.27465 3.29304 3.29561 3.31197 3.32198 3.33119 3.34729 3.49318 3.52670 3.66602 3.69171 3.70842 3.72239 3.72578 3.78515 3.80673 3.81403 3.82426 3.83360 3.83705 3.86295 3.88196 3.88672 3.89110 3.89187 3.90547 3.91654 3.93100 3.94521 3.95658 3.96236 4.09928 4.21847 4.23579 4.37032 4.64860 4.66047 4.96687 4.98016 4.99226 5.00483 5.03316 5.06204 5.16777 5.30156 5.37103 5.37784 5.38963 5.40587 5.44948 5.60765 5.63257 5.63580 5.65306 5.65535 5.66200 5.70601 5.75468 6.32176 6.33880 6.37058 6.41029 6.44430 6.47269 6.49672 6.57796 6.67216 14.56080 49.86034 49.87844 49.88217 49.89865 49.91304 49.92588 49.98958 66.83266 66.84677 66.86449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.721489 0.506152 0.555445 0.333391 -0.788509 0.336442 -0.846283 0.479866 0.446414 0.428226 -0.731210 0.433469 -0.653543 0.311492 0.326407 -0.728340 0.439669 0.311504 -0.696649 0.325996 0.350101 0.913242 -0.425305 -0.462012 -0.444476 -0.00000 -1.10219920e+00 3.35540105e+00 -3.27968310e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8015 8.5286 -0.0083 8.9769 -55.0986 -69.0319 -66.0272 -12.6733 -0.5227 -4.9250 8.2873 -5.6460 -2.6413 -12.6733 -0.5227 -4.9250 7.2758 73.5733 26.2445 -27.9510 22.1783 -36.4946 -14.3795 2.8539 -8.6562 27.3334 -1672.5250 -1046.6900 -267.8719 -223.5339 -48.8092 -137.1340 -64.8090 -11.8769 -3.2585 -534.4386 -282.5874 -259.7480 7.6738 30.2024 22.6126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0731044 2.432E-9 1.057E-5 -2.9236696,-3.6386216,6.5622912,-5.2470748,8.4820383,0.3936433 C01 [X(B1F3H14O7)] 2.8915579 1.2347471 1.6086835 -0.000001313 -0.000007101 -0.000009574 -0.000010668 0.000010685 -0.000003324 -0.000003438 -0.000000777 0.000000334 -0.000002381 0.000021059 -0.000008884 -0.000007751 0.000029506 0.000013082 0.000016719 0.000003526 0.000007743 0.000008733 0.000017643 0.000008271 -0.000014664 0.000001871 -0.000007661 0.000010574 -0.000011515 0.000005938 -0.000000358 -0.000002652 -0.000008608 0.000002991 0.000008094 -0.000007759 -0.000001413 0.000006398 -0.000003018 0.000013862 0.000023325 0.000006671 0.000015049 -0.000000918 0.000015424 0.000002947 -0.000005403 0.000011206 -0.000015640 -0.000011595 -0.000019607 0.000005081 -0.000005113 0.000003035 -0.000003082 -0.000002055 -0.000002048 -0.000013106 -0.000008584 -0.000007365 -0.000011875 -0.000019917 -0.000009001 -0.000004526 -0.000018632 0.000005627 0.000015785 0.000003821 -0.000009481 0.000004611 -0.000007404 0.000005407 0.000000003 -0.000019940 0.000015300 -0.000006141 -0.000004321 -0.000001710 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.904,2.1304,.2958;1.7388,1.7264,.7162;1.0174,2.1442,-.7251;3.3082,1.3994,2.1297;1.1026,-.879,2.6059;.9981,-.882,3.5656;-.7948,.3589,.9817;.154,1.4594,.5258;.9407,-1.8044,2.3076;-.2122,-.0953,1.6281;2.8603,.89,1.442;2.3305,.2105,1.9176;.3446,-3.3004,1.5766;.9508,-3.6232,.8978;-.3941,-2.9007,1.0856;1.1226,2.2068,-2.2522;.2353,1.9515,-2.6077;1.7278,1.5149,-2.5497;-1.3565,1.49,-3.1143;-1.9255,2.2637,-3.2147;-1.717,1.0075,-2.3494;-1.1952,-.5234,-.0854;-.1275,-.8347,-.9669;-1.7133,-1.7598,.4184;-2.2244,.114,-.8421; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF147 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.904,2.1304,.2959;1.7388,1.7264,.7162;1.0174,2.1442,-.7251;3.3082,1.3994,2.1297;1.1026,-.879,2.6059;.9981,-.882,3.5656;-.7948,.3589,.9817;.154,1.4594,.5258;.9407,-1.8044,2.3076;-.2122,-.0953,1.6281;2.8603,.89,1.442;2.3305,.2105,1.9176;.3446,-3.3004,1.5766;.9508,-3.6232,.8978;-.3941,-2.9007,1.0856;1.1226,2.2068,-2.2522;.2353,1.9515,-2.6077;1.7278,1.5149,-2.5497;-1.3565,1.49,-3.1143;-1.9255,2.2637,-3.2147;-1.717,1.0075,-2.3494;-1.1952,-.5234,-.0854;-.1275,-.8347,-.9669;-1.7133,-1.7598,.4184;-2.2244,.114,-.8421; Optimization 7H2O-BF3/ CONF147 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF147/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 5 7 7 7 9 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 10 12 8 10 22 13 12 14 15 17 18 19 20 21 23 24 25 1.0182 1.0274 1.0323 1.5761 1.532 0.9659 0.9654 0.9857 1.8163 1.78 1.5228 0.9816 1.4414 1.7685 0.9842 0.9656 0.9729 0.9894 0.9661 1.733 0.9657 0.9736 1.4191 1.4321 1.4277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 6 9 9 10 8 8 10 2 2 4 9 9 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 10 12 10 12 12 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.9664 104.2321 108.0826 106.2711 117.2665 117.4522 97.0793 124.8123 91.5531 99.3095 113.1926 111.6664 112.2094 101.8804 105.6487 111.2105 96.7139 105.026 106.6186 108.7065 105.4417 110.9954 104.0302 105.1029 112.6511 111.625 108.6266 107.5381 108.125 108.126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 5 5 5 16 1 1 1 5 5 5 16 2 3 8 9 10 12 17 2 3 8 9 10 12 17 11 16 7 13 7 11 19 11 16 7 13 7 11 19 10 13 12 16 2 8 7 10 13 12 16 2 8 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.8128 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.3605 171.5213 171.5454 171.4395 168.7558 176.1028 178.8145 177.2185 179.9153 190.3755 174.2065 180.2908 178.8564 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 12 12 6 6 9 9 10 10 6 6 10 10 12 12 8 8 8 10 10 10 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 8 22 8 22 8 22 2 4 2 4 2 4 14 15 14 15 14 15 23 24 25 23 24 25 20 21 20 21 12.5374 -104.4711 126.8705 9.862 126.0286 -122.716 -120.9334 -9.6779 139.5372 26.1715 26.2195 -87.1462 112.6534 -130.7414 -133.5108 -16.9055 -8.5986 108.0066 -113.2367 2.3138 103.8771 -140.5724 6.9252 122.4757 -136.9923 115.7574 104.3377 -2.9126 13.2989 -93.9514 40.2104 161.3204 -79.5504 -70.8639 50.2461 169.3753 90.5654 -21.2969 -154.6641 93.4736 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00106 0.00124 0.00157 0.00349 0.00375 0.00429 0.00555 0.00665 0.00687 0.00740 0.00898 0.01016 0.01023 0.01093 0.01192 0.01231 0.01258 0.01352 0.01555 0.01721 0.01891 0.01914 0.02096 0.02177 0.02365 0.02502 0.02599 0.02879 0.03018 0.03123 0.03350 0.03982 0.04410 0.04751 0.05343 0.05544 0.06166 0.06650 0.06783 0.07458 0.07581 0.08151 0.09063 0.09660 0.12104 0.16504 0.18021 0.19238 0.24460 0.26302 0.28440 0.32268 0.34835 0.35333 0.37432 0.38701 0.44685 0.44718 0.45906 0.47920 0.48541 0.52317 0.52393 0.52462 0.52606 0.52611 0.53162 1.25527 Angle between quadratic step and forces= 69.97 degrees. 1 2 3 0.00107040 0.00000121 0.00000000 0.00000093 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.92417 1.94145 1.95074 2.97849 2.89497 1.82520 1.82433 1.86265 3.43236 3.36374 2.87773 1.85488 2.72378 3.34206 1.85992 1.82468 1.83849 1.86978 1.82572 3.27489 1.82487 1.83985 2.68177 2.70632 2.69797 1.90182 1.81919 1.88640 1.85478 2.04669 2.04993 1.69435 2.17839 1.59790 1.73328 1.97558 1.94895 1.95842 1.77815 1.84392 1.94099 1.68798 1.83305 1.86085 1.89729 1.84031 1.93724 1.81567 1.83439 1.96613 1.94822 1.89589 1.87689 1.88714 1.88715 2.96379 3.16534 2.99361 2.99403 2.99218 2.94534 3.07357 3.12090 3.09305 3.14011 3.32268 3.04048 3.14667 3.12163 0.21882 -1.82336 2.21431 0.17212 2.19961 -2.14180 -2.11069 -0.16891 2.43538 0.45678 0.45762 -1.52099 1.96617 -2.28187 -2.33020 -0.29506 -0.15007 1.88507 -1.97635 0.04038 1.81300 -2.45345 0.12087 2.13760 -2.39097 2.02035 1.82104 -0.05083 0.23211 -1.63976 0.70180 2.81557 -1.38842 -1.23681 0.87696 2.95616 1.58066 -0.37170 -2.69940 1.63142 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00011 0.00008 -0.00007 0.00042 0.00000 0.00000 0.00007 0.00074 -0.00026 -0.00036 -0.00005 0.00007 -0.00071 0.00005 -0.00000 -0.00000 -0.00007 -0.00000 0.00052 -0.00001 0.00001 -0.00005 0.00005 0.00001 -0.00009 -0.00010 0.00010 -0.00000 0.00292 -0.00034 0.00010 -0.00139 -0.00039 0.00038 -0.00023 -0.00005 -0.00033 0.00008 0.00003 0.00072 0.00068 0.00011 0.00012 -0.00009 0.00004 0.00112 -0.00017 0.00005 0.00000 -0.00003 -0.00004 0.00001 0.00005 0.00001 0.00001 0.00004 -0.00029 -0.00004 -0.00022 0.00026 0.00000 -0.00025 0.00012 0.00002 0.00020 -0.00012 -0.00016 0.00033 0.00089 0.00087 0.00072 0.00071 -0.00088 -0.00087 -0.00088 -0.00087 -0.00108 -0.00116 -0.00097 -0.00105 -0.00075 -0.00092 0.00049 0.00032 -0.00098 -0.00115 -0.00222 -0.00251 0.00081 0.00053 0.00096 0.00067 0.00380 0.00326 0.00059 0.00005 0.00106 0.00052 0.00009 0.00009 0.00006 -0.00021 -0.00022 -0.00025 0.00143 0.00097 0.00135 0.00088 0.00001 -0.00011 0.00008 -0.00007 0.00042 0.00000 0.00000 0.00007 0.00074 -0.00026 -0.00036 -0.00005 0.00007 -0.00071 0.00005 -0.00000 -0.00000 -0.00007 -0.00000 0.00052 -0.00001 0.00001 -0.00005 0.00005 0.00001 -0.00009 -0.00010 0.00010 -0.00000 0.00292 -0.00034 0.00010 -0.00139 -0.00039 0.00038 -0.00023 -0.00005 -0.00033 0.00008 0.00003 0.00072 0.00068 0.00011 0.00012 -0.00009 0.00004 0.00112 -0.00017 0.00005 0.00000 -0.00003 -0.00004 0.00001 0.00005 0.00001 0.00001 0.00004 -0.00029 -0.00004 -0.00022 0.00026 0.00000 -0.00025 0.00012 0.00002 0.00020 -0.00012 -0.00016 0.00033 0.00089 0.00087 0.00072 0.00071 -0.00088 -0.00087 -0.00088 -0.00087 -0.00108 -0.00116 -0.00097 -0.00105 -0.00075 -0.00092 0.00049 0.00032 -0.00098 -0.00115 -0.00222 -0.00251 0.00081 0.00053 0.00096 0.00067 0.00380 0.00326 0.00059 0.00005 0.00106 0.00052 0.00009 0.00009 0.00006 -0.00021 -0.00022 -0.00025 0.00143 0.00097 0.00135 0.00088 1.92418 1.94135 1.95082 2.97842 2.89540 1.82521 1.82433 1.86271 3.43310 3.36348 2.87737 1.85482 2.72385 3.34135 1.85997 1.82468 1.83849 1.86970 1.82572 3.27541 1.82486 1.83986 2.68172 2.70637 2.69798 1.90173 1.81910 1.88650 1.85478 2.04960 2.04958 1.69446 2.17700 1.59751 1.73366 1.97535 1.94890 1.95810 1.77822 1.84394 1.94171 1.68866 1.83316 1.86096 1.89720 1.84034 1.93836 1.81550 1.83444 1.96613 1.94820 1.89585 1.87691 1.88719 1.88716 2.96380 3.16538 2.99332 2.99399 2.99196 2.94560 3.07358 3.12065 3.09317 3.14013 3.32288 3.04036 3.14651 3.12196 0.21971 -1.82249 2.21503 0.17283 2.19873 -2.14267 -2.11157 -0.16978 2.43431 0.45562 0.45664 -1.52204 1.96542 -2.28279 -2.32972 -0.29474 -0.15105 1.88392 -1.97857 0.03788 1.81381 -2.45293 0.12183 2.13828 -2.38717 2.02361 1.82162 -0.05079 0.23317 -1.63924 0.70190 2.81566 -1.38836 -1.23702 0.87674 2.95591 1.58209 -0.37074 -2.69805 1.63230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.003809 0.001070 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.174731e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 795.9793926804 25 25 25 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) -0.0248304552 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.018229 0.000000 1.027372 1.665016 0.000000 3.110882 2.137286 3.735297 0.000000 3.798959 3.280867 4.499191 3.206625 0.000000 4.446863 3.933437 5.250595 3.550098 0.965392 0.000000 2.548385 2.891307 3.063439 4.385742 2.787533 3.380922 0.000000 1.032289 1.618407 1.667176 3.539072 3.270255 3.928714 1.522829 0.000000 4.419343 3.954253 4.979390 3.987589 0.985670 1.561009 3.073982 3.800736 0.000000 2.823884 2.820773 3.473476 3.857316 1.816326 2.416123 0.981559 1.940636 2.170685 0.000000 2.584478 1.576150 3.108998 0.965856 2.752042 3.334325 3.722070 2.913415 3.419671 3.232045 0.000000 2.889828 2.022789 3.528100 1.553839 1.780017 2.384292 3.265767 2.869511 2.478562 2.577355 0.984226 0.000000 5.607715 5.287061 5.949290 5.583611 2.738115 3.198750 3.878473 4.878118 1.768544 3.253563 4.889454 4.047981 0.000000 5.785149 5.410390 5.991728 5.683438 3.235954 3.825416 4.348662 5.158081 2.301250 3.785787 4.930723 4.200069 0.965581 0.000000 5.255489 5.108403 5.542732 5.769530 2.939122 3.487610 3.285742 4.429886 2.115792 2.863154 5.008781 4.218376 0.972887 1.538164 0.000000 2.558555 3.069454 1.531953 4.962810 5.755312 6.588101 4.189201 3.035537 6.075693 4.705131 4.289611 4.778215 6.752332 6.628761 6.287122 0.000000 2.984922 3.655036 2.047658 5.673667 5.995449 6.835218 4.059704 3.172992 6.226059 4.725630 4.941451 5.281977 6.715819 6.623968 6.130267 0.989444 0.000000 3.025677 3.272743 2.056614 4.940453 5.718565 6.608695 4.491160 3.455290 5.935513 4.879605 4.196108 4.692724 6.490485 6.236084 6.100440 0.966130 1.556103 0.000000 4.141117 4.930429 3.430951 7.019035 6.661827 7.469378 4.286291 3.941204 6.747334 5.129619 6.237124 6.367964 6.917084 6.896715 6.151729 2.720860 1.732998 3.135583 0.000000 4.510875 5.400732 3.856586 7.530053 7.275022 8.025962 4.745224 4.354672 7.433726 5.652738 6.817400 6.976413 7.685679 7.735713 6.892712 3.197038 2.266064 3.788065 0.965681 0.000000 3.889433 4.675162 3.377480 6.743030 6.005325 6.777102 3.516736 3.460020 6.054516 4.393293 5.944819 5.935044 6.182358 6.253339 5.368739 3.084070 2.183871 3.487710 0.973608 1.539608 0.000000 3.405060 3.783202 3.524349 5.374406 3.556588 4.274206 1.441361 2.474949 3.453843 2.021301 4.558316 4.120805 3.583970 3.896186 2.768470 4.185869 3.812265 4.332585 3.640631 4.253740 2.782385 0.000000 3.383802 3.588180 3.200481 5.136512 3.778849 4.670382 2.380536 2.751427 3.578141 2.699617 4.207692 3.931173 3.573728 3.523487 2.924387 3.530681 3.253733 3.386447 3.395036 4.229209 2.798534 1.419130 0.000000 4.690289 4.915251 4.899584 6.174510 3.672909 4.245820 2.376961 3.723116 3.257995 2.547028 5.384042 4.741518 2.819556 3.286222 1.867379 5.559586 5.169929 5.601315 4.813407 5.425289 3.913929 1.432123 2.299950 0.000000 3.892004 4.553625 3.826869 6.410461 4.893290 5.550228 2.330325 3.055860 4.859925 3.192968 5.628026 5.326627 4.910048 5.203441 4.019313 4.191770 3.541695 4.527483 2.794525 3.215546 1.824148 1.427706 2.304969 2.315498 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8833,1.9718,-.807;.134,2.4984,-.362;1.6436,1.8355,-.1296;-1.4847,3.8766,-.1424;-2.7564,.9478,-.4378;-3.4654,1.0832,-1.0789;-.3491,-.2204,-1.2191;.4625,1.0504,-1.006;-3.0595,.2257,.1608;-1.2458,.13,-1.0281;-1.1748,3.0758,.2997;-1.8358,2.3798,.0823;-3.2871,-1.2628,1.0883;-3.1007,-1.1225,2.0252;-2.5077,-1.7319,.7435;2.8204,1.6046,.8236;3.1291,.6768,.6726;2.4915,1.6217,1.7319;3.5809,-.9595,.324;4.2547,-.9927,-.367;2.7831,-1.3435,-.081;.0112,-1.2825,-.3138;.2577,-.8173,1.004;-1.0142,-2.2792,-.2348;1.2017,-1.9072,-.7943; 0.7593978 0.5514156 0.3738718 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= 326 RedAO= T EigKep= 1.67D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073104380037 -860.073104380 1 8.572730050977e+02 -3.632548819277e+03 1.119236806719e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.52D+01 1.07D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.96D+00 1.37D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.42D-02 1.81D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 6.92D-05 9.85D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.35D-07 3.73D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.96D-10 1.30D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.63D-13 3.79D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.13D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.141 -1.095 94.959 0.211 0.833 87.921 90.826 -1.000 88.626 -0.026 1.143 84.337 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3795.900S Tue Apr 25 16:48:59 2023 -24.64517 -24.64328 -24.63443 -19.17315 -19.13661 -19.13581 -19.13354 -19.13304 -19.13302 -19.11503 -6.85178 -1.19524 -1.15465 -1.14708 -1.07788 -1.03083 -1.02797 -1.02196 -1.01400 -1.01369 -0.99942 -0.57996 -0.57202 -0.56465 -0.54522 -0.54358 -0.54179 -0.53940 -0.53760 -0.52293 -0.49570 -0.49395 -0.44489 -0.42940 -0.42825 -0.42484 -0.41884 -0.40788 -0.40158 -0.39567 -0.39005 -0.38346 -0.38074 -0.36791 -0.35976 -0.34199 -0.33556 -0.33124 -0.33055 -0.32932 -0.32021 -0.00414 0.01588 0.02666 0.03292 0.06298 0.06599 0.08423 0.08858 0.10594 0.10866 0.12119 0.12497 0.13931 0.14264 0.14736 0.14851 0.15710 0.16472 0.17226 0.17448 0.17571 0.18489 0.18643 0.19201 0.20048 0.20615 0.21751 0.22109 0.22618 0.23470 0.24595 0.24885 0.25614 0.25989 0.26579 0.26952 0.27572 0.27990 0.28424 0.28673 0.29182 0.29540 0.30536 0.31490 0.31673 0.32265 0.32458 0.33949 0.34563 0.36009 0.37399 0.37934 0.38643 0.39581 0.40596 0.42682 0.45691 0.46035 0.46695 0.49646 0.50156 0.50709 0.51847 0.52546 0.52732 0.54107 0.54968 0.55550 0.56031 0.58209 0.58663 0.59893 0.60930 0.61495 0.63468 0.65437 0.66153 0.68746 0.70271 0.77924 0.94014 0.94757 0.95458 0.95620 0.96086 0.96569 0.98256 0.98647 0.99954 1.01541 1.01700 1.02262 1.03925 1.04226 1.07018 1.07314 1.08137 1.09839 1.10084 1.11190 1.11592 1.13949 1.17591 1.20195 1.22895 1.23938 1.26399 1.27008 1.28398 1.29239 1.31096 1.31887 1.33527 1.33807 1.35958 1.36168 1.36512 1.37198 1.38365 1.39684 1.40100 1.40818 1.41683 1.43276 1.43724 1.45573 1.45783 1.47512 1.48361 1.49970 1.52769 1.54569 1.56960 1.58168 1.60065 1.60888 1.61768 1.63770 1.63955 1.66323 1.69297 1.70777 1.71726 1.73607 1.74664 1.77180 1.82559 1.85029 1.88422 1.93514 1.99605 2.01250 2.01657 2.02487 2.04139 2.06052 2.11270 2.15036 2.19028 2.20268 2.23775 2.26643 2.28195 2.30503 2.33443 2.35221 2.38630 2.39342 2.44106 2.51790 2.57996 2.59379 2.60643 2.62045 2.64157 2.69175 2.70124 2.70952 2.74134 2.75647 2.77079 2.83507 2.84593 2.87527 3.08025 3.09028 3.09466 3.10594 3.11518 3.11904 3.12853 3.14470 3.15183 3.17441 3.17827 3.18416 3.24648 3.27465 3.29304 3.29561 3.31197 3.32198 3.33119 3.34729 3.49318 3.52670 3.66602 3.69171 3.70842 3.72239 3.72578 3.78515 3.80673 3.81403 3.82426 3.83360 3.83705 3.86295 3.88196 3.88672 3.89110 3.89187 3.90547 3.91654 3.93100 3.94521 3.95658 3.96236 4.09928 4.21847 4.23579 4.37032 4.64860 4.66047 4.96687 4.98016 4.99226 5.00483 5.03316 5.06204 5.16777 5.30156 5.37103 5.37784 5.38963 5.40587 5.44948 5.60765 5.63257 5.63580 5.65306 5.65535 5.66200 5.70601 5.75468 6.32176 6.33880 6.37058 6.41029 6.44430 6.47269 6.49672 6.57796 6.67216 14.56080 49.86034 49.87844 49.88217 49.89865 49.91304 49.92588 49.98958 66.83266 66.84677 66.86449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.721489 0.506152 0.555445 0.333391 -0.788509 0.336442 -0.846282 0.479866 0.446414 0.428226 -0.731210 0.433469 -0.653543 0.311492 0.326407 -0.728340 0.439669 0.311503 -0.696649 0.325996 0.350101 0.913242 -0.425305 -0.462012 -0.444476 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.819974 -0.005652 -0.418056 0.035649 -0.015644 0.022833 -0.020552 0.913242 -0.425305 -0.462012 -0.444476 0.00000 -1.10219904e+00 3.35540103e+00 -3.28005930e-03 9.71409956e+01 -1.09511330e+00 9.49586048e+01 2.11438501e-01 8.33389749e-01 8.79213399e+01 -0.0009 -0.0007 -0.0003 5.2894 15.5106 17.0490 28.3506 32.8560 46.5331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6192 32.5669 46.4221 57.2105 60.3250 70.3173 80.8197 102.0703 111.0086 137.3253 157.4126 174.0772 184.7146 223.5825 233.4088 242.3397 252.6149 255.6099 278.7782 284.1505 307.1857 319.5402 325.8626 337.2983 357.6748 376.4919 384.8876 434.5449 497.9951 504.6777 511.9419 520.0938 530.9915 549.6865 570.3228 693.3542 741.2967 785.7411 803.1234 807.9267 912.8673 918.4269 938.0908 951.7578 974.1282 1037.4430 1265.0616 1339.2329 1600.4880 1602.2086 1610.1411 1629.4184 1631.1354 1725.9599 1784.9646 2487.5931 2603.7524 2832.2148 3311.8304 3364.7615 3423.9788 3478.5136 3645.0753 3665.7296 3817.3907 3821.0443 3827.4558 3829.8094 3831.0451 5.5614 5.3611 5.7593 9.0847 8.4335 5.8914 7.4335 7.6350 6.2571 5.7399 5.8609 5.3919 6.5454 4.9001 1.1596 5.1419 3.1756 1.1736 4.0595 1.3152 3.7023 1.1957 1.0963 1.2009 7.1452 1.4294 3.3270 1.1790 1.6537 10.2131 3.3850 2.9364 1.1049 1.0974 1.1249 1.0397 9.8614 1.0718 1.0458 1.0791 2.5090 1.2868 1.1399 3.9538 1.4225 4.5703 1.1709 1.1006 1.0805 1.0792 1.0733 1.0721 1.0703 1.0355 1.0471 1.1227 1.1009 1.0416 1.0662 1.0651 1.0661 1.0666 1.0581 1.0567 1.0662 1.0670 1.0672 1.0706 1.0717 0.0025 0.0034 0.0073 0.0175 0.0181 0.0172 0.0286 0.0469 0.0454 0.0638 0.0856 0.0963 0.1316 0.1443 0.0372 0.1779 0.1194 0.0452 0.1859 0.0626 0.2058 0.0719 0.0686 0.0805 0.5386 0.1194 0.2904 0.1312 0.2416 1.5326 0.5227 0.4680 0.1836 0.1954 0.2156 0.2945 3.1928 0.3899 0.3974 0.4150 1.2319 0.6395 0.5910 2.1102 0.7953 2.8982 1.1041 1.1631 1.6308 1.6322 1.6394 1.6770 1.6778 1.8174 1.9655 4.0933 4.3974 4.9228 6.8899 7.1047 7.3638 7.6040 8.2830 8.3658 9.1542 9.1788 9.2109 9.2518 9.2672 6.5786 1.2012 1.1229 1.0061 9.9121 7.8079 0.3775 0.4835 5.9289 5.4580 15.5400 45.7379 31.0218 229.9170 91.9016 184.7614 36.4872 184.5758 50.7220 56.2029 139.4875 33.8311 271.0735 270.8823 56.7287 47.9237 87.6435 41.4516 206.1179 43.4890 112.4102 90.3986 131.3165 167.4942 99.5603 240.4160 10.6563 98.6206 263.6843 256.1644 274.9382 36.8277 198.2693 770.0276 360.8765 675.7467 242.2466 439.8976 223.9313 155.7232 29.5365 50.7701 119.3226 36.3234 140.3942 3486.2961 3150.9214 1269.2048 1251.1708 1451.8210 759.9360 965.9920 551.7745 414.4353 155.8529 127.9937 191.3297 180.3021 135.1111 -0.02 0.01 -0.08 -0.01 0.01 -0.05 -0.00 0.01 -0.10 -0.00 -0.00 0.04 -0.01 -0.01 0.10 -0.07 -0.01 0.16 -0.05 0.02 -0.07 -0.03 0.02 -0.08 0.05 -0.02 0.12 -0.04 0.02 -0.02 0.03 -0.01 0.02 0.01 -0.01 0.05 0.14 -0.03 0.13 0.24 -0.04 0.11 0.10 -0.04 0.04 0.02 0.04 -0.12 -0.04 -0.00 0.03 0.06 0.21 -0.10 -0.16 -0.11 0.38 -0.01 -0.33 0.53 -0.12 -0.08 0.27 -0.00 0.02 -0.09 0.00 0.01 -0.09 0.03 -0.01 -0.09 0.01 0.07 -0.12 0.01 -0.02 0.05 -0.02 0.03 -0.05 -0.07 -0.04 0.13 -0.02 0.06 -0.36 0.01 0.01 0.01 -0.03 -0.08 0.04 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.08 0.04 0.08 0.00 -0.01 -0.01 -0.05 0.13 -0.21 -0.04 0.10 -0.15 0.19 0.09 0.21 0.36 0.15 0.16 0.11 0.04 0.10 -0.18 -0.09 0.26 -0.13 -0.06 0.17 -0.31 -0.24 0.21 -0.01 0.01 -0.06 -0.05 0.18 -0.10 -0.00 0.01 -0.07 0.01 -0.03 -0.05 0.03 -0.07 -0.04 0.00 -0.02 -0.06 -0.00 -0.02 -0.08 0.04 -0.03 -0.07 0.06 0.06 -0.13 0.02 -0.01 -0.05 0.10 0.12 -0.37 0.02 0.08 0.28 0.06 0.09 0.24 -0.07 0.01 0.09 -0.01 -0.02 0.00 0.02 0.00 0.18 -0.04 0.04 0.18 0.11 0.23 -0.19 0.09 0.19 0.01 -0.10 -0.21 -0.15 -0.25 -0.43 -0.09 -0.06 -0.15 -0.14 -0.02 0.01 0.00 0.00 0.02 0.01 -0.05 0.01 -0.01 0.01 0.03 0.01 0.01 0.04 0.00 0.01 0.03 -0.00 -0.02 -0.02 0.03 -0.03 -0.08 0.05 0.04 -0.08 -0.02 0.01 0.07 -0.01 -0.06 0.06 0.14 -0.07 0.08 0.10 -0.02 0.12 0.10 -0.11 0.08 -0.17 -0.02 0.02 -0.07 0.07 -0.04 -0.18 0.05 0.02 0.15 -0.03 0.04 0.17 -0.08 0.04 -0.08 0.03 -0.02 0.14 -0.15 0.12 -0.06 -0.11 0.09 -0.08 -0.12 0.06 -0.08 -0.24 0.05 -0.06 -0.06 0.08 0.01 0.11 0.12 -0.04 -0.02 0.07 -0.02 0.27 0.23 0.02 -0.20 -0.00 0.05 -0.11 -0.13 0.14 -0.16 -0.03 0.00 0.08 -0.07 0.02 0.38 -0.20 0.01 -0.01 0.03 0.13 -0.06 -0.17 -0.22 -0.02 -0.01 -0.06 -0.01 -0.01 -0.05 -0.06 -0.11 -0.03 -0.04 -0.04 0.02 -0.08 -0.02 0.02 -0.06 -0.01 -0.00 -0.08 0.03 -0.05 -0.06 0.02 -0.11 -0.10 -0.04 -0.01 -0.08 0.01 0.00 -0.02 -0.05 -0.01 -0.02 -0.05 0.00 -0.11 -0.08 -0.08 -0.33 -0.10 -0.03 0.01 0.02 0.06 -0.17 -0.25 0.08 -0.09 -0.22 0.03 -0.33 -0.38 0.03 0.06 -0.20 0.02 0.06 -0.14 0.02 0.06 -0.14 -0.02 0.07 0.13 0.01 0.23 0.27 -0.08 0.12 0.09 0.25 0.02 0.12 -0.10 0.00 0.05 0.16 -0.00 0.06 0.12 0.03 0.02 0.11 -0.16 -0.01 -0.33 -0.13 -0.08 -0.06 -0.11 -0.19 -0.10 -0.00 0.12 0.08 -0.03 0.06 0.13 -0.08 -0.08 -0.03 -0.03 0.07 0.05 -0.20 0.07 -0.16 -0.14 0.02 -0.16 0.03 -0.06 0.05 0.11 -0.01 0.03 0.03 -0.04 0.01 0.21 -0.12 -0.09 0.16 -0.13 -0.11 0.43 -0.05 -0.02 0.12 -0.19 -0.01 0.12 -0.27 -0.01 0.09 -0.12 -0.01 -0.01 0.07 0.03 -0.08 -0.00 0.07 0.01 0.04 -0.08 0.02 0.13 0.04 0.20 0.05 -0.02 0.15 0.02 -0.06 0.15 0.07 0.04 -0.02 -0.18 -0.15 0.05 -0.23 0.08 0.04 -0.22 0.09 0.12 0.11 -0.06 0.21 0.05 -0.04 0.03 -0.20 0.10 0.11 0.12 -0.07 0.06 -0.13 -0.13 0.10 -0.19 -0.06 -0.15 -0.20 0.15 -0.20 -0.22 0.16 -0.10 -0.12 0.16 0.09 0.08 0.13 0.03 0.06 0.10 0.03 0.06 0.11 -0.11 0.06 -0.03 -0.13 0.07 -0.05 -0.12 0.06 -0.02 -0.02 0.08 -0.04 0.02 0.08 -0.05 -0.15 0.21 -0.04 -0.09 -0.08 -0.00 -0.18 0.10 0.10 -0.18 0.08 0.12 -0.14 0.07 0.05 -0.14 0.16 -0.14 0.30 -0.06 0.08 0.27 0.01 0.14 0.15 -0.08 -0.16 -0.09 0.08 0.01 0.26 -0.03 0.09 0.14 -0.08 -0.20 -0.15 0.27 0.08 -0.07 0.18 0.12 -0.01 -0.07 -0.01 -0.10 -0.18 0.03 0.00 -0.06 0.02 -0.08 -0.07 -0.11 -0.08 -0.07 -0.13 0.04 -0.06 -0.07 0.01 -0.09 -0.00 0.01 -0.12 0.00 0.02 -0.14 0.03 0.04 -0.01 -0.04 -0.03 0.12 -0.07 -0.04 0.06 -0.01 0.02 -0.17 0.13 -0.01 -0.19 0.26 -0.04 -0.17 0.21 0.01 -0.15 0.23 0.14 -0.05 -0.28 -0.04 0.05 0.04 -0.11 0.10 0.13 -0.12 -0.14 -0.18 0.01 -0.13 0.11 0.00 0.03 0.04 -0.09 -0.09 -0.13 0.00 0.02 -0.05 -0.02 0.03 -0.02 0.01 0.00 -0.02 -0.04 -0.04 -0.01 0.02 -0.01 -0.00 0.22 0.10 0.10 0.17 0.08 0.11 0.42 0.19 0.17 -0.02 0.07 -0.01 -0.04 0.05 -0.02 -0.05 0.11 -0.01 -0.05 -0.02 -0.08 -0.04 0.18 -0.15 0.03 -0.09 0.10 -0.02 -0.00 -0.04 -0.05 -0.05 -0.01 -0.04 -0.04 -0.01 -0.05 -0.04 -0.03 -0.03 -0.03 -0.05 -0.00 -0.01 0.05 -0.01 0.06 0.07 -0.00 -0.02 -0.05 -0.06 -0.06 -0.02 -0.08 0.06 0.09 -0.01 -0.06 -0.03 -0.03 -0.00 -0.00 -0.03 -0.02 0.02 -0.30 0.13 0.16 -0.36 0.14 0.17 -0.30 0.08 0.22 -0.01 0.03 0.00 0.11 0.07 0.04 -0.02 0.02 -0.00 0.34 0.04 0.13 0.35 0.08 0.13 0.36 0.03 0.10 0.02 -0.05 -0.07 0.03 -0.08 -0.06 -0.02 -0.00 -0.09 0.04 -0.01 -0.08 -0.00 -0.08 0.01 0.05 -0.02 0.00 0.00 -0.08 0.01 0.06 0.07 0.02 0.26 -0.19 -0.12 0.43 -0.27 -0.33 -0.10 0.02 0.05 -0.07 -0.07 0.04 0.07 -0.07 -0.08 -0.09 0.04 0.11 0.05 0.09 0.05 0.08 0.08 0.02 -0.17 0.05 0.11 -0.20 0.18 0.10 -0.17 -0.03 0.22 0.02 -0.02 -0.01 -0.03 -0.04 -0.01 0.03 0.00 0.00 -0.18 0.00 -0.06 -0.17 -0.01 -0.05 -0.20 0.07 -0.09 -0.02 0.03 0.01 -0.06 -0.01 0.03 0.12 -0.10 -0.01 0.07 0.21 -0.06 0.02 0.09 0.02 -0.07 -0.00 0.03 0.01 0.08 0.04 -0.16 -0.23 -0.15 -0.04 0.08 0.20 -0.17 0.25 0.38 0.12 -0.03 -0.04 0.11 0.08 -0.02 0.01 0.05 0.20 0.12 -0.05 -0.05 -0.10 -0.18 -0.10 -0.07 -0.25 -0.03 -0.12 0.19 -0.01 -0.27 0.07 0.04 -0.13 0.09 0.08 0.00 -0.05 -0.02 -0.08 -0.07 -0.06 0.05 -0.04 0.00 -0.19 -0.04 -0.07 -0.19 -0.05 -0.07 -0.20 -0.04 -0.06 0.08 -0.02 -0.01 -0.02 0.00 0.00 0.13 -0.06 -0.08 0.15 0.02 0.08 -0.05 -0.04 -0.01 -0.08 -0.05 -0.02 -0.06 -0.01 -0.02 -0.22 -0.27 -0.16 0.28 -0.13 0.17 0.30 -0.09 0.15 -0.11 0.05 0.06 -0.06 -0.05 0.00 0.26 -0.15 0.17 -0.09 0.10 0.14 -0.12 -0.19 -0.08 -0.03 -0.31 -0.02 0.15 0.20 -0.22 -0.01 0.03 -0.16 0.10 0.06 -0.14 0.01 0.05 0.03 0.05 0.06 0.05 0.01 0.05 0.03 0.11 -0.03 0.03 0.10 -0.01 0.02 0.10 0.01 0.02 -0.07 0.04 0.02 -0.01 -0.01 0.03 -0.09 0.04 0.05 -0.11 0.05 -0.07 0.10 -0.08 0.10 0.14 -0.07 0.09 0.14 -0.18 0.11 0.01 -0.06 -0.15 -0.01 -0.03 0.03 -0.02 -0.03 0.03 0.00 0.01 0.00 0.04 -0.04 0.04 0.01 -0.05 0.02 0.00 0.02 0.01 -0.03 0.01 0.00 0.01 -0.03 0.00 0.02 0.03 -0.03 0.01 0.02 -0.03 0.02 0.02 -0.02 -0.05 -0.27 -0.17 0.05 -0.25 -0.27 0.01 -0.37 -0.15 -0.05 0.34 0.07 0.28 -0.12 0.41 0.09 0.16 -0.06 -0.00 0.01 -0.00 0.02 -0.01 0.00 -0.04 0.05 -0.00 -0.01 0.00 -0.01 0.00 -0.04 0.00 0.02 -0.03 -0.00 0.01 -0.05 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.01 -0.02 -0.00 0.02 0.00 0.01 0.00 -0.02 -0.04 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.00 -0.05 -0.04 -0.11 -0.11 0.12 0.11 0.20 -0.01 0.01 -0.01 0.05 -0.38 0.75 -0.37 -0.07 -0.02 0.20 0.01 0.01 -0.00 0.02 -0.00 0.00 -0.01 0.02 -0.01 0.01 0.01 0.00 0.11 0.36 0.10 0.00 0.25 0.13 0.12 0.25 0.13 0.01 -0.02 0.04 0.04 0.01 -0.02 0.16 -0.11 -0.18 -0.07 -0.05 -0.02 0.24 0.43 0.02 0.01 -0.00 -0.05 0.01 0.08 0.09 0.06 -0.06 -0.06 0.07 -0.06 -0.08 -0.02 -0.02 0.03 0.02 0.10 -0.00 -0.03 -0.04 0.04 -0.03 -0.06 -0.06 -0.10 -0.09 -0.04 0.08 0.03 -0.02 0.07 0.02 0.06 -0.07 0.38 -0.10 0.07 -0.03 0.09 -0.07 -0.04 -0.04 -0.08 -0.00 -0.04 0.03 -0.17 0.12 -0.07 -0.03 -0.08 -0.08 -0.02 0.04 -0.12 -0.05 0.06 -0.08 -0.01 0.02 0.03 -0.13 -0.09 0.15 0.20 -0.12 -0.01 0.49 0.12 -0.01 0.01 0.02 -0.05 -0.03 0.02 0.07 0.35 -0.01 -0.02 -0.00 -0.06 -0.01 -0.14 -0.07 -0.01 -0.14 -0.11 0.01 -0.12 0.09 -0.21 -0.54 0.20 0.06 0.00 0.06 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 0.06 0.01 0.00 -0.00 0.02 0.01 0.00 0.03 0.01 0.00 0.02 -0.00 -0.01 0.02 0.02 0.01 -0.03 0.03 -0.02 0.03 0.01 -0.01 0.05 -0.02 -0.02 -0.01 0.01 -0.03 -0.02 0.01 -0.02 -0.01 0.00 -0.01 -0.08 -0.11 0.03 0.03 0.02 0.10 0.20 -0.02 -0.00 0.00 0.01 -0.01 -0.01 0.00 -0.08 -0.03 -0.11 0.00 0.01 0.01 -0.00 -0.02 -0.01 0.02 -0.06 0.04 -0.06 -0.06 0.02 0.66 0.53 -0.21 -0.19 -0.06 -0.29 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.02 0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.20 0.05 0.16 -0.27 -0.01 0.24 -0.17 0.03 0.09 0.50 -0.13 -0.39 -0.06 -0.13 -0.01 -0.20 0.01 0.17 0.01 0.00 0.00 -0.11 0.05 0.08 -0.02 -0.15 0.00 -0.03 -0.07 -0.06 0.28 -0.04 -0.07 0.19 0.01 0.05 0.01 0.04 -0.04 -0.07 0.09 -0.03 0.04 0.02 0.05 -0.10 0.02 -0.06 -0.08 0.03 -0.05 0.10 0.09 0.01 0.00 -0.02 -0.01 0.02 -0.06 0.01 0.00 -0.03 -0.01 0.02 0.02 0.01 0.03 -0.02 0.02 -0.02 0.06 -0.03 0.03 0.02 0.03 0.05 0.02 -0.02 0.07 0.02 -0.01 0.06 0.01 -0.02 -0.07 -0.11 -0.22 0.01 -0.08 -0.06 -0.42 0.60 0.56 0.00 -0.00 -0.00 0.02 0.03 -0.01 0.00 -0.04 -0.02 -0.03 -0.04 -0.12 -0.02 0.05 0.04 0.08 -0.07 0.13 0.00 0.01 -0.01 -0.01 0.03 -0.01 0.00 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 -0.06 -0.01 -0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.02 0.01 0.00 -0.02 0.03 -0.01 0.02 -0.02 -0.20 0.10 -0.14 -0.21 0.13 -0.11 -0.25 0.10 -0.20 -0.09 0.21 0.42 0.00 -0.05 -0.01 -0.16 0.07 0.19 -0.02 -0.00 0.01 -0.19 0.05 -0.07 0.04 0.00 0.07 -0.06 -0.08 -0.05 0.05 0.00 -0.04 -0.03 0.09 -0.05 -0.01 0.02 -0.00 0.14 -0.11 -0.01 -0.11 -0.03 -0.15 0.22 -0.15 0.14 0.11 -0.17 0.02 0.22 -0.25 0.13 -0.03 0.11 0.03 -0.01 0.15 0.05 -0.00 0.07 0.01 -0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.02 0.02 -0.03 0.01 -0.04 -0.04 -0.03 0.01 -0.03 0.01 -0.06 0.04 -0.14 -0.26 -0.00 0.03 0.02 0.14 0.09 -0.12 0.01 0.00 -0.01 -0.01 -0.01 -0.04 -0.07 -0.10 -0.17 0.02 0.02 0.01 -0.01 -0.00 0.02 0.03 -0.06 0.10 0.03 -0.05 -0.01 -0.35 0.56 -0.03 0.31 0.05 0.49 0.04 -0.02 0.02 0.01 -0.03 0.02 -0.01 -0.04 0.01 -0.01 0.01 0.01 0.02 0.06 0.03 0.01 0.01 -0.04 0.00 -0.00 -0.01 -0.03 -0.02 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.02 -0.00 -0.00 -0.02 0.06 0.04 0.01 -0.05 0.09 -0.11 -0.24 -0.00 0.01 -0.00 0.05 -0.05 -0.07 -0.02 -0.00 0.00 0.01 0.02 -0.01 -0.02 0.02 -0.00 -0.02 0.01 0.02 -0.01 -0.00 0.02 0.02 -0.03 0.03 0.00 0.01 0.00 0.00 -0.08 0.02 -0.02 0.00 -0.03 0.03 0.01 0.01 0.14 0.07 -0.16 -0.31 -0.35 -0.11 0.02 0.03 0.01 -0.34 -0.29 -0.32 -0.21 -0.03 0.51 -0.01 -0.00 -0.01 0.03 -0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.02 0.02 -0.02 0.04 0.02 0.07 -0.07 -0.01 -0.01 0.09 -0.23 0.28 0.63 0.02 -0.01 0.01 -0.09 0.13 0.16 -0.00 -0.01 -0.02 -0.01 -0.00 0.05 0.05 -0.06 -0.03 -0.01 -0.02 -0.06 0.02 -0.00 -0.06 -0.05 0.08 -0.12 0.00 -0.03 -0.01 -0.09 0.33 -0.05 0.11 -0.00 0.19 -0.03 0.01 -0.02 0.04 0.04 -0.06 0.08 -0.03 0.02 0.02 0.01 -0.00 -0.15 -0.22 -0.15 -0.10 -0.02 0.26 -0.01 0.00 -0.01 0.01 -0.02 0.00 -0.02 0.01 0.01 0.01 0.02 0.00 -0.01 -0.05 0.04 0.05 0.07 -0.03 -0.01 -0.03 0.04 -0.17 0.00 0.15 0.04 -0.02 -0.03 -0.02 0.43 0.13 -0.11 0.18 0.26 -0.14 -0.06 0.16 -0.14 0.01 -0.09 -0.14 0.09 0.31 0.03 -0.02 -0.04 0.07 -0.08 0.02 0.00 -0.00 0.01 -0.24 0.14 0.04 0.09 -0.02 0.25 -0.04 0.01 -0.03 -0.03 0.01 -0.01 0.03 0.05 -0.00 0.02 0.01 0.01 0.02 -0.00 0.01 0.04 -0.07 0.04 -0.01 0.00 0.01 0.06 0.25 -0.08 0.15 -0.14 -0.23 -0.12 -0.23 0.06 0.03 0.03 -0.05 0.01 0.02 -0.08 -0.08 -0.02 0.07 -0.04 -0.11 -0.18 0.00 -0.00 -0.00 0.08 0.04 -0.08 -0.07 -0.02 -0.01 0.02 0.05 -0.07 -0.08 0.01 -0.04 -0.05 -0.01 0.03 -0.01 0.01 0.03 0.05 -0.07 0.10 0.01 0.00 0.00 -0.02 -0.06 0.02 0.02 0.03 -0.01 -0.05 -0.04 0.03 -0.03 -0.04 0.15 0.67 0.38 0.28 0.01 0.03 -0.02 -0.04 -0.34 -0.06 -0.07 -0.01 0.18 -0.02 0.00 -0.01 0.06 -0.02 -0.02 -0.03 -0.00 -0.03 0.02 0.02 0.06 -0.05 -0.05 -0.03 -0.07 -0.07 -0.05 -0.12 -0.02 0.03 0.10 -0.03 -0.10 -0.02 0.01 0.00 -0.06 -0.09 0.03 0.19 0.09 0.04 -0.02 -0.11 -0.01 0.06 -0.00 0.04 0.16 0.07 -0.04 0.01 -0.00 0.01 -0.02 0.02 0.02 -0.01 0.01 0.00 0.08 -0.08 -0.00 -0.07 -0.03 -0.08 -0.05 -0.03 0.01 0.01 -0.01 0.03 0.48 0.18 0.19 0.03 0.05 -0.00 -0.19 -0.38 -0.20 -0.10 -0.10 0.41 0.05 0.00 0.01 -0.16 0.04 0.04 0.09 -0.01 0.09 -0.06 -0.05 -0.17 0.01 0.01 -0.02 -0.01 -0.07 0.05 0.01 -0.01 -0.02 0.36 0.06 -0.10 0.02 0.04 -0.02 -0.32 -0.38 0.26 0.00 0.01 0.00 0.03 0.00 -0.04 0.50 -0.02 0.17 -0.01 0.03 -0.08 -0.03 -0.02 0.02 -0.12 0.14 -0.21 -0.02 -0.02 -0.01 0.00 0.24 -0.05 -0.09 -0.26 0.14 -0.00 -0.01 0.00 -0.00 -0.01 0.05 0.04 0.07 0.02 0.00 0.00 -0.00 0.01 -0.03 0.00 -0.01 0.03 -0.00 -0.03 0.01 0.01 0.04 0.01 0.01 0.00 -0.03 -0.02 -0.03 0.01 0.02 0.02 0.01 -0.01 -0.00 -0.10 0.10 0.05 -0.02 -0.04 0.56 0.21 0.00 0.02 -0.03 0.01 -0.01 0.17 0.08 -0.09 0.02 0.04 0.03 0.02 -0.05 -0.16 0.13 0.10 -0.07 -0.00 0.18 -0.04 -0.02 0.01 -0.24 0.27 -0.32 -0.01 -0.02 -0.00 0.03 0.05 -0.02 0.17 0.34 -0.09 0.01 -0.00 0.00 -0.05 -0.04 0.09 -0.06 0.12 -0.02 -0.00 0.01 -0.01 0.00 -0.06 -0.00 0.03 -0.13 0.06 0.05 -0.00 -0.05 -0.06 -0.02 -0.04 0.01 0.06 0.03 0.08 -0.06 -0.00 0.01 -0.01 0.01 -0.00 -0.07 0.07 0.00 -0.13 0.00 0.14 0.09 0.06 0.00 -0.03 0.03 0.15 0.15 -0.10 -0.14 0.08 -0.35 -0.02 0.07 -0.24 -0.22 0.01 -0.05 -0.11 0.15 -0.28 -0.01 -0.00 -0.01 -0.10 0.10 -0.06 -0.02 0.01 0.01 0.01 -0.07 0.02 0.05 0.19 -0.07 0.01 0.01 -0.00 0.03 0.00 0.07 -0.09 0.05 -0.04 0.01 0.01 0.00 0.02 0.00 0.01 0.02 -0.02 0.01 -0.02 0.27 -0.01 0.05 -0.19 0.23 0.37 0.07 -0.04 -0.29 -0.12 0.10 -0.02 -0.03 0.01 0.07 0.13 -0.06 -0.03 -0.04 0.01 -0.48 -0.21 -0.05 -0.00 0.04 -0.03 -0.17 -0.32 0.08 -0.07 0.19 0.01 -0.16 -0.01 0.07 0.33 -0.00 0.09 -0.11 0.09 0.01 0.04 0.01 -0.01 0.26 -0.27 0.21 -0.01 -0.00 -0.00 0.04 0.04 -0.02 -0.11 -0.19 0.03 -0.00 0.01 -0.00 0.00 0.01 -0.02 -0.03 -0.02 -0.01 -0.01 -0.00 -0.00 0.01 0.02 0.02 0.01 -0.02 -0.02 -0.00 0.03 -0.13 -0.06 -0.13 -0.15 0.05 0.04 0.13 0.08 -0.06 0.10 0.02 0.02 0.01 0.06 0.13 -0.05 0.01 0.00 0.03 -0.38 -0.17 -0.05 0.01 0.04 -0.04 -0.20 -0.34 0.11 -0.14 -0.14 0.02 -0.05 0.08 0.03 0.32 0.06 0.16 -0.14 -0.20 0.10 0.02 0.02 0.01 0.21 -0.22 0.14 -0.01 -0.01 -0.01 0.02 0.11 -0.03 -0.02 -0.06 0.04 0.01 0.01 0.01 -0.08 -0.01 -0.06 0.01 -0.04 0.01 -0.01 0.01 -0.01 0.00 0.02 0.01 0.11 -0.37 0.11 0.09 0.00 0.04 -0.06 0.05 0.11 0.04 0.13 -0.06 0.06 -0.08 -0.10 -0.02 0.00 0.02 0.04 0.03 0.09 0.09 -0.02 -0.12 -0.10 -0.01 0.04 -0.00 0.00 0.00 0.02 0.00 -0.02 0.02 0.00 -0.00 -0.04 0.01 0.03 0.00 -0.03 -0.03 0.00 -0.02 -0.04 0.01 0.00 -0.01 0.05 -0.05 0.02 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.03 -0.06 0.01 0.04 -0.04 -0.00 -0.21 -0.19 0.47 -0.45 0.53 -0.19 0.01 0.03 -0.03 0.03 -0.23 0.01 0.04 -0.20 0.13 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.01 0.04 0.03 0.05 0.03 -0.07 -0.04 -0.06 -0.02 0.01 0.00 0.00 -0.00 -0.02 -0.04 0.01 -0.01 -0.02 0.01 -0.05 0.04 -0.01 0.02 0.03 0.04 -0.02 -0.05 0.01 0.00 0.00 -0.00 0.04 -0.03 -0.01 -0.00 -0.00 -0.00 0.01 0.02 -0.01 0.03 0.05 -0.01 -0.01 -0.03 -0.01 0.23 0.02 0.22 -0.09 0.15 -0.05 0.02 -0.02 0.01 -0.08 -0.11 -0.08 -0.30 0.82 -0.17 0.01 -0.01 0.00 -0.02 0.01 0.01 0.01 0.02 -0.01 0.01 -0.03 -0.02 -0.01 -0.01 0.00 0.02 0.04 -0.02 -0.00 0.00 -0.00 -0.14 -0.07 -0.03 0.01 -0.00 -0.01 -0.12 -0.25 0.07 0.03 0.01 -0.00 -0.03 -0.01 0.03 0.04 0.25 0.30 0.00 -0.04 -0.07 0.01 0.01 0.00 0.10 -0.09 0.03 -0.03 -0.03 0.00 0.04 0.12 -0.03 0.36 0.73 -0.18 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 0.02 -0.04 0.01 -0.01 -0.00 0.00 0.02 0.00 -0.01 -0.01 -0.04 -0.01 -0.03 0.03 0.01 0.00 -0.00 0.01 -0.23 -0.26 -0.03 -0.02 0.10 0.06 -0.08 0.00 0.05 0.00 0.00 -0.02 -0.09 -0.04 0.07 -0.01 -0.01 -0.00 0.30 -0.07 -0.17 0.10 -0.04 -0.02 0.19 0.33 0.33 0.01 -0.00 -0.03 -0.31 0.14 0.55 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.03 0.08 -0.02 0.01 -0.01 -0.00 -0.07 -0.04 0.01 -0.06 0.03 -0.03 0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.02 0.06 -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 -0.01 -0.02 0.01 0.05 -0.03 0.11 -0.05 -0.29 -0.01 -0.03 0.00 0.02 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.08 0.31 -0.23 -0.15 0.10 -0.28 0.03 -0.05 -0.04 -0.11 0.31 -0.22 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.06 0.11 -0.03 -0.01 0.01 -0.00 0.25 0.08 0.08 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.03 -0.00 0.01 -0.07 0.00 -0.01 0.11 -0.03 0.06 0.10 0.31 -0.25 -0.26 0.02 0.29 -0.16 -0.11 -0.03 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.03 -0.01 -0.09 -0.02 -0.00 -0.01 -0.01 -0.01 -0.05 0.05 0.05 0.00 -0.02 -0.03 0.10 -0.03 -0.07 -0.06 0.11 0.12 0.28 0.41 0.53 -0.00 0.02 0.02 0.36 -0.18 -0.48 0.00 -0.00 -0.00 -0.01 0.03 -0.01 -0.03 -0.08 0.03 0.00 -0.00 0.00 -0.03 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.03 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.01 0.01 -0.00 0.00 -0.03 -0.02 -0.04 -0.01 0.05 0.03 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.03 -0.02 -0.04 0.01 0.01 -0.01 0.01 -0.01 0.02 -0.38 0.59 0.52 -0.05 -0.12 -0.02 0.01 -0.00 -0.00 -0.10 0.04 0.16 0.02 -0.00 -0.02 -0.02 0.15 -0.04 -0.11 -0.33 0.14 0.00 0.00 0.00 -0.10 -0.03 -0.03 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.03 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.06 -0.08 0.24 0.01 -0.37 -0.08 -0.06 0.01 0.04 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.02 -0.08 0.12 -0.28 -0.04 0.08 0.07 0.04 -0.00 0.10 0.00 0.00 -0.01 -0.04 0.01 0.10 0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.02 -0.05 0.02 -0.02 -0.00 -0.01 0.68 0.20 0.23 0.02 0.01 0.01 -0.02 0.00 -0.01 0.02 0.10 0.03 0.09 -0.25 0.02 0.03 0.00 0.01 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.02 0.01 0.01 0.01 -0.01 0.00 0.17 0.42 -0.28 -0.11 -0.07 0.12 0.16 -0.00 -0.07 0.00 0.01 -0.01 -0.04 0.00 0.03 -0.01 0.01 -0.04 -0.36 0.07 0.26 0.06 -0.07 -0.07 0.00 -0.18 0.40 -0.00 -0.03 -0.00 -0.21 0.11 0.21 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.04 0.00 0.01 0.00 -0.00 -0.06 -0.02 -0.00 -0.04 0.00 -0.02 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 -0.01 0.06 -0.01 0.33 0.01 -0.08 -0.01 -0.00 0.02 -0.06 -0.05 0.01 -0.09 0.04 0.03 -0.01 -0.01 -0.01 0.09 0.26 -0.19 0.14 0.35 -0.12 0.09 -0.00 -0.04 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.01 -0.04 -0.05 -0.14 0.59 -0.00 0.02 0.01 0.10 0.19 0.12 -0.00 -0.01 0.00 -0.11 0.06 0.11 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.02 -0.00 -0.02 -0.02 -0.01 0.43 0.11 0.16 0.01 0.05 0.00 -0.01 0.00 -0.00 0.01 0.05 0.02 0.04 -0.12 0.01 -0.09 -0.09 -0.04 0.01 0.01 0.03 0.02 0.03 0.00 0.01 0.00 0.00 -0.02 0.00 -0.02 0.20 -0.21 0.60 0.40 0.08 -0.48 -0.09 0.02 0.07 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.04 0.12 0.01 -0.01 -0.01 -0.02 -0.05 0.05 0.00 0.01 -0.02 -0.01 -0.01 0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.01 0.02 -0.19 -0.02 -0.15 0.18 -0.04 0.09 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.05 -0.01 0.05 -0.05 -0.06 0.00 0.01 0.02 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.02 -0.01 -0.01 0.18 0.14 0.12 0.32 0.33 -0.33 0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.04 -0.04 -0.07 -0.11 0.49 -0.02 0.04 0.04 0.07 0.17 0.01 -0.00 -0.01 -0.01 -0.09 0.04 0.11 -0.00 0.00 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.01 0.11 0.04 -0.00 0.09 0.01 0.05 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.06 0.32 0.35 -0.03 -0.06 -0.14 -0.04 -0.06 -0.02 0.04 -0.04 -0.04 -0.00 -0.01 0.00 -0.31 -0.30 -0.11 0.08 0.45 -0.00 -0.08 -0.01 0.02 -0.00 0.00 0.01 0.02 0.00 -0.02 -0.01 -0.01 0.04 0.45 -0.18 0.08 -0.00 -0.01 -0.01 -0.14 -0.22 -0.22 0.00 0.02 0.01 0.15 -0.07 -0.18 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.02 -0.01 0.31 0.07 0.12 -0.02 0.05 -0.01 -0.01 -0.00 -0.00 0.00 0.03 0.01 0.02 -0.05 0.00 0.09 0.11 -0.11 -0.00 -0.00 0.02 -0.02 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.02 -0.01 0.31 0.38 0.04 0.00 -0.35 -0.07 0.07 0.00 -0.03 -0.01 0.00 -0.00 -0.02 0.01 0.02 0.09 -0.17 0.13 -0.31 0.21 0.12 -0.01 0.01 0.01 0.20 0.13 0.18 -0.01 -0.01 -0.01 -0.12 0.05 0.13 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.02 0.00 0.01 0.01 0.01 -0.16 -0.04 -0.07 0.04 -0.03 0.02 0.01 0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.18 0.35 -0.32 0.02 -0.00 0.05 -0.01 -0.03 0.01 0.03 -0.03 0.00 -0.01 -0.00 0.00 0.07 0.11 -0.01 0.01 -0.06 -0.03 0.02 0.00 -0.01 -0.00 -0.01 0.01 0.04 0.01 -0.03 -0.04 -0.03 0.04 -0.01 0.01 -0.02 -0.04 0.06 0.07 0.12 0.72 -0.64 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.09 -0.03 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.03 0.03 -0.06 -0.06 -0.37 0.36 -0.38 -0.23 0.38 -0.05 0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.08 -0.11 0.59 0.00 0.00 0.01 0.02 0.07 -0.01 0.00 0.01 -0.01 0.04 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.04 -0.05 -0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.08 0.05 0.03 -0.04 -0.02 -0.00 0.20 0.28 -0.18 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.39 0.03 0.25 -0.00 -0.02 0.01 -0.01 0.00 -0.01 0.05 -0.08 0.07 -0.04 0.01 -0.03 0.46 -0.24 -0.06 0.24 0.02 0.52 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.00 0.01 0.00 0.03 -0.00 0.01 -0.01 -0.05 -0.05 0.16 0.04 -0.14 0.02 -0.00 -0.02 -0.06 0.43 0.28 0.40 -0.37 0.12 0.61 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.02 0.01 0.16 0.10 0.06 -0.04 -0.02 -0.01 0.24 0.32 -0.21 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.47 0.02 0.29 -0.01 -0.03 0.02 -0.02 0.01 -0.01 0.11 -0.17 0.14 0.03 -0.01 0.02 -0.36 0.21 0.04 -0.18 0.01 -0.42 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.06 -0.04 -0.05 0.05 -0.07 -0.07 -0.45 -0.28 -0.18 -0.02 -0.01 0.00 0.12 0.17 -0.09 0.00 -0.00 -0.00 -0.03 0.01 0.04 0.21 0.00 0.12 -0.00 -0.01 0.00 0.05 -0.01 0.03 -0.37 0.47 -0.35 0.00 -0.00 0.00 -0.04 0.03 0.00 -0.02 0.01 -0.05 -0.00 0.01 -0.01 -0.05 -0.04 0.18 0.05 -0.15 0.02 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.02 -0.01 -0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.03 0.02 -0.02 -0.05 0.13 0.08 0.05 0.00 0.00 -0.00 -0.03 -0.04 0.02 -0.00 0.00 -0.00 0.08 -0.03 0.01 -0.05 -0.00 -0.03 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.10 -0.13 0.10 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.04 -0.04 -0.17 -0.16 0.69 0.17 -0.55 0.06 0.00 0.01 0.01 -0.09 -0.09 -0.09 0.09 -0.03 -0.13 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.42 0.14 0.38 -0.26 0.58 0.36 -0.06 -0.04 -0.02 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.05 0.01 -0.29 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.07 0.08 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.01 0.10 -0.03 -0.04 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.01 -0.01 0.30 0.38 0.09 -0.13 -0.33 0.01 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.72 -0.28 0.08 0.01 -0.00 0.00 -0.04 -0.10 -0.00 0.00 -0.01 0.00 -0.05 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 -0.01 0.01 -0.06 -0.01 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.05 -0.04 -0.06 0.04 0.06 0.39 -0.04 0.37 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.27 0.76 0.18 -0.00 0.00 -0.00 0.04 -0.02 -0.02 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.05 -0.01 0.32 -0.24 -0.22 0.57 -0.10 0.49 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.15 -0.41 -0.10 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 0.03 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 0.03 0.59 -0.51 -0.37 -0.28 0.03 -0.23 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.11 0.31 0.10 0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 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 -0.01 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 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 -0.01 0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.06 -0.01 -0.32 0.92 0.16 0.03 -0.02 -0.06 -0.00 0.00 -0.00 -0.02 0.01 0.02 0.05 0.03 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.04 0.03 0.06 -0.02 0.07 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.28 0.66 -0.57 0.18 -0.07 -0.03 -0.01 -0.01 -0.00 0.22 0.24 0.07 0.00 0.00 -0.00 -0.01 -0.00 -0.03 -0.05 0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.03 0.02 0.00 -0.00 -0.00 0.01 -0.07 0.03 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.03 -0.01 -0.01 0.02 0.03 0.00 -0.05 -0.14 0.13 -0.45 0.17 0.09 -0.04 -0.03 -0.01 0.56 0.60 0.17 -0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.01 -0.04 0.02 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.05 0.02 0.01 -0.02 -0.04 -0.01 -0.10 -0.23 0.21 0.77 -0.30 -0.15 -0.02 -0.02 -0.01 0.28 0.30 0.09 -0.00 0.00 -0.00 0.00 0.00 0.01 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 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.06 -0.04 -0.03 -0.00 0.00 -0.00 0.02 -0.06 -0.01 -0.01 0.00 0.01 -0.04 -0.02 -0.03 -0.15 -0.00 0.12 0.81 0.38 0.38 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.05 -0.04 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.03 0.01 0.02 0.05 0.22 0.76 -0.47 -0.36 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.07 -0.03 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.06 -0.01 0.05 -0.01 -0.34 0.04 0.93 0.00 0.00 -0.00 -0.03 0.00 0.03 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.30 0.83 -0.44 -0.00 0.00 -0.00 0.08 -0.02 0.07 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.02 -0.05 0.03 0.06 0.03 0.03 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.09 0.05 -0.04 0.01 -0.04 0.70 -0.15 0.66 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.04 0.03 -0.02 0.01 0.00 -0.00 0.01 -0.00 -0.02 -0.02 -0.01 0.00 -0.00 -0.01 0.03 0.03 0.16 -0.04 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.07 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.02 0.00 0.05 -0.05 -0.00 0.04 0.69 -0.03 -0.69 0.14 0.07 0.09 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.01 -0.12 0.03 -0.12 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 0.17 0.15 0.93 -0.18 0.10 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.06 -0.00 -0.05 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 15.99491 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 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 11.00931 18.99840 18.99840 18.99840 194.07847 2376.54250 3272.92392 4827.16629 0.99982 -0.01916 0.00124 0.01917 0.99975 -0.01179 -0.00101 0.01181 0.99993 asymmetric 1 0.03645 0.02646 0.01794 0.75940 0.55142 0.37387 485890.4 39.74 46.86 66.79 82.31 86.79 101.17 116.28 146.86 159.72 197.58 226.48 250.46 265.76 321.69 335.82 348.67 363.46 367.77 401.10 408.83 441.97 459.75 468.84 485.30 514.61 541.69 553.77 625.21 716.50 726.12 736.57 748.30 763.98 790.88 820.57 997.58 1066.56 1130.51 1155.52 1162.43 1313.41 1321.41 1349.70 1369.37 1401.55 1492.65 1820.14 1926.86 2302.75 2305.22 2316.63 2344.37 2346.84 2483.27 2568.17 3579.09 3746.22 4074.93 4764.99 4841.14 4926.34 5004.81 5244.45 5274.17 5492.37 5497.63 5506.86 5510.24 5512.02 0.185066 0.206058 0.207003 0.135014 -859.888039 -859.867046 -859.866102 -859.938091 129.304 71.103 151.513 0.000 0.000 0.000 0.889 2.981 41.695 0.889 2.981 31.996 127.526 65.141 77.823 1 0.593 1.984 5.993 2 0.594 1.983 5.667 3 0.595 1.979 4.964 4 0.596 1.975 4.551 5 0.597 1.973 4.447 6 0.598 1.968 4.144 7 0.600 1.962 3.871 8 0.604 1.948 3.414 9 0.607 1.940 3.251 10 0.614 1.916 2.841 11 0.621 1.894 2.581 12 0.627 1.874 2.391 13 0.631 1.861 2.280 14 0.649 1.805 1.930 15 0.654 1.790 1.853 16 0.659 1.775 1.786 17 0.664 1.758 1.712 18 0.666 1.753 1.692 19 0.679 1.713 1.541 20 0.683 1.703 1.509 21 0.697 1.660 1.377 22 0.705 1.636 1.312 23 0.710 1.624 1.281 24 0.718 1.601 1.225 25 0.733 1.559 1.132 26 0.747 1.520 1.053 27 0.754 1.502 1.020 28 0.795 1.395 0.844 29 0.853 1.254 0.663 30 0.860 1.240 0.647 31 0.867 1.224 0.629 32 0.875 1.205 0.610 33 0.886 1.181 0.585 34 0.905 1.140 0.545 35 0.926 1.095 0.504 0.790764e-62 -62.101953 -142.995031 0.105285e+24 23.022367 53.010959 0.339230e-76 -76.469505 -176.077543 1 0.749736e+01 0.874908 2.014551 2 0.635649e+01 0.803218 1.849477 3 0.445460e+01 0.648808 1.493937 4 0.361067e+01 0.557587 1.283893 5 0.342304e+01 0.534412 1.230529 6 0.293290e+01 0.467298 1.075992 7 0.254786e+01 0.406175 0.935253 8 0.200984e+01 0.303161 0.698053 9 0.184461e+01 0.265904 0.612267 10 0.148174e+01 0.170773 0.393219 11 0.128532e+01 0.109010 0.251004 12 0.115612e+01 0.063004 0.145073 13 0.108557e+01 0.035656 0.082102 14 0.883362e+00 -0.053861 -0.124020 15 0.842567e+00 -0.074396 -0.171302 16 0.808249e+00 -0.092455 -0.212886 17 0.771644e+00 -0.112583 -0.259233 18 0.761504e+00 -0.118328 -0.272460 19 0.690101e+00 -0.161087 -0.370917 20 0.675129e+00 -0.170613 -0.392852 21 0.616566e+00 -0.210020 -0.483589 22 0.588451e+00 -0.230289 -0.530261 23 0.574841e+00 -0.240452 -0.553662 24 0.551443e+00 -0.258499 -0.595216 25 0.513241e+00 -0.289678 -0.667009 26 0.481411e+00 -0.317484 -0.731033 27 0.468150e+00 -0.329615 -0.758967 28 0.399542e+00 -0.398438 -0.917436 29 0.330616e+00 -0.480676 -1.106798 30 0.324305e+00 -0.489047 -1.126072 31 0.317620e+00 -0.498092 -1.146900 32 0.310328e+00 -0.508179 -1.170125 33 0.300911e+00 -0.521563 -1.200942 34 0.285580e+00 -0.544272 -1.253233 35 0.269770e+00 -0.569006 -1.310185 0.451663e+09 8.654814 19.928447 1 0.801401e+01 0.903850 2.081192 2 0.687613e+01 0.837344 1.928056 3 0.498257e+01 0.697453 1.605946 4 0.414512e+01 0.617537 1.421932 5 0.395936e+01 0.597625 1.376083 6 0.347522e+01 0.540982 1.245657 7 0.309646e+01 0.490865 1.130258 8 0.257110e+01 0.410118 0.944332 9 0.241117e+01 0.382228 0.880113 10 0.206383e+01 0.314674 0.724563 11 0.187914e+01 0.273960 0.630816 12 0.175961e+01 0.245417 0.565093 13 0.169518e+01 0.229216 0.527789 14 0.151505e+01 0.180427 0.415449 15 0.147975e+01 0.170190 0.391876 16 0.145040e+01 0.161489 0.371841 17 0.141947e+01 0.152128 0.350287 18 0.141098e+01 0.149521 0.344286 19 0.135220e+01 0.131040 0.301731 20 0.134012e+01 0.127143 0.292758 21 0.129382e+01 0.111875 0.257601 22 0.127219e+01 0.104551 0.240739 23 0.126187e+01 0.101014 0.232593 24 0.124437e+01 0.094950 0.218631 25 0.121653e+01 0.085123 0.196003 26 0.119409e+01 0.077036 0.177382 27 0.118496e+01 0.073702 0.169705 28 0.114003e+01 0.056915 0.131051 29 0.109942e+01 0.041164 0.094785 30 0.109596e+01 0.039796 0.091635 31 0.109235e+01 0.038363 0.088334 32 0.108848e+01 0.036819 0.084778 33 0.108356e+01 0.034855 0.080256 34 0.107581e+01 0.031735 0.073073 35 0.106813e+01 0.028626 0.065913 0.100000e+01 0.000000 0.000000 0.106272e+09 8.026420 18.481515 0.219347e+07 6.341132 14.600997 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8015 8.5286 -0.0083 8.9769 -55.0986 -69.0319 -66.0272 -12.6733 -0.5227 -4.9250 8.2873 -5.6460 -2.6413 -12.6733 -0.5227 -4.9250 7.2758 73.5733 26.2445 -27.9510 22.1783 -36.4946 -14.3795 2.8539 -8.6562 27.3334 -1672.5250 -1046.6901 -267.8719 -223.5339 -48.8092 -137.1340 -64.8089 -11.8769 -3.2585 -534.4386 -282.5874 -259.7480 7.6738 30.2024 22.6126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0731044 1.355E-9 1.057E-5 0.1850659 0.2060584 -859.867046 -859.8661018 -859.9380906 -2.9236686,-3.6386207,6.5622893,-5.2470746,8.4820374,0.3936427 C01 [X(B1F3H14O7)] 2.8915576 1.2347474 1.6086836 -1.2676909 -0.1719016 -0.0645944 -0.1452141 -0.9728476 0.2774211 -0.062945 0.3114895 -1.4213236 1.0559979 -0.3601991 0.487103 -0.3524148 0.5896521 -0.2373281 0.4564356 -0.2259813 0.6703403 0.3512833 0.003835 -0.1028477 0.0024927 0.4030318 -0.0696124 -0.0739149 -0.1099648 1.685633 0.4282326 -0.0122063 -0.0006114 -0.0045392 0.3990581 0.0188715 -0.0374069 -0.0226368 0.3033899 -1.0678533 -0.0712457 -0.1358962 -0.087208 -1.1462495 -0.0829998 -0.128211 -0.0493319 -0.8591818 0.4190082 -0.0199796 0.0197896 -0.0269377 0.3472338 0.0761927 0.0130743 0.0170779 0.3377846 -1.2350896 -0.307238 -0.174797 -0.3439374 -1.3191544 -0.1114773 -0.1925373 -0.0916665 -1.3845277 1.0069731 0.6351327 -0.2632024 0.5971129 1.0201846 -0.2209282 -0.2713598 -0.2444672 0.425905 0.4584925 0.11952 0.0983304 0.1378055 0.8926364 0.275467 0.1143239 0.3214381 0.4769224 0.6433849 -0.1449428 0.2319202 -0.1377515 0.451253 -0.1605213 0.2429221 -0.1831468 0.6641531 -1.1591768 0.0374718 -0.0937661 0.0633731 -1.0178242 0.2108344 -0.0677429 0.2061782 -0.7525078 0.6486977 0.2572177 -0.1621118 0.252794 0.7077367 -0.1788771 -0.154381 -0.1577992 0.4078294 -0.8713577 -0.0462274 -0.0829589 -0.0556598 -1.1108748 -0.0649925 -0.0931161 -0.0773252 -0.6624239 0.3971515 0.0081333 -0.0048492 0.0134986 0.4312167 -0.0031313 0.0415627 -0.0282292 0.2921717 0.559402 -0.149743 0.1065777 -0.1104939 0.5611431 -0.0879499 0.0475141 -0.0784108 0.3638358 -1.0965545 -0.0844885 -0.0626249 -0.1009132 -0.6597006 0.0820298 -0.0878615 0.1159047 -1.3076608 1.0570295 0.1500301 0.2327419 0.1256894 0.3974677 -0.0020026 0.2003378 0.0019888 0.4532949 0.4008365 -0.0029397 -0.0310159 0.0399767 0.3401588 -0.0497343 -0.0008856 -0.0548889 0.3871574 -0.9630788 -0.1738409 -0.158696 -0.1512271 -0.8226771 0.0526771 -0.1636373 0.0637345 -0.9011982 0.3360106 0.0632855 0.030693 0.0293237 0.3767551 0.0065629 0.059331 -0.0185637 0.4065987 0.3584492 0.0698688 -0.0245888 0.0671439 0.5276714 -0.1814261 -0.0024408 -0.1699612 0.6555384 2.2374558 0.024826 0.0789069 0.060301 2.3703556 0.0342416 0.1296595 0.0845361 2.4099591 -0.9613587 0.1235907 0.3214004 0.112606 -0.6758729 -0.1243062 0.3008905 -0.1260159 -0.9422223 -0.7668107 -0.1595895 0.0213195 -0.1953229 -1.2889495 0.2753104 0.019666 0.2380416 -0.72399 -0.9694342 0.2116305 -0.266222 0.2095019 -0.8014041 0.2656787 -0.2892773 0.2780001 -0.9854777 93.8394622|1.5416361|92.2110673|3.167367|-3.4327308|93.9704108 -0.000001305 -0.000007115 -0.000009580 -0.000010680 0.000010694 -0.000003329 -0.000003439 -0.000000772 0.000000344 -0.000002388 0.000021044 -0.000008897 -0.000007735 0.000029526 0.000013071 0.000016715 0.000003528 0.000007770 0.000008753 0.000017628 0.000008288 -0.000014663 0.000001878 -0.000007660 0.000010563 -0.000011544 0.000005923 -0.000000381 -0.000002640 -0.000008630 0.000002983 0.000008088 -0.000007731 -0.000001393 0.000006417 -0.000003029 0.000013861 0.000023335 0.000006661 0.000015043 -0.000000915 0.000015429 0.000002957 -0.000005411 0.000011213 -0.000015655 -0.000011635 -0.000019622 0.000005120 -0.000005102 0.000003047 -0.000003102 -0.000002027 -0.000002044 -0.000013101 -0.000008588 -0.000007389 -0.000011882 -0.000019904 -0.000009003 -0.000004531 -0.000018646 0.000005653 0.000015761 0.000003852 -0.000009483 0.000004628 -0.000007409 0.000005399 -0.000000002 -0.000019954 0.000015305 -0.000006126 -0.000004327 -0.000001705 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.904,2.1304,.2958;1.7388,1.7264,.7162;1.0174,2.1442,-.7251;3.3082,1.3994,2.1297;1.1026,-.879,2.6059;.9981,-.882,3.5656;-.7948,.3589,.9817;.154,1.4594,.5258;.9407,-1.8044,2.3076;-.2122,-.0953,1.6281;2.8603,.89,1.442;2.3305,.2105,1.9176;.3446,-3.3004,1.5766;.9508,-3.6232,.8978;-.3941,-2.9007,1.0856;1.1226,2.2068,-2.2522;.2353,1.9515,-2.6077;1.7278,1.5149,-2.5497;-1.3565,1.49,-3.1143;-1.9255,2.2637,-3.2147;-1.717,1.0075,-2.3494;-1.1952,-.5234,-.0854;-.1275,-.8347,-.9669;-1.7133,-1.7598,.4184;-2.2244,.114,-.8421; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.904,2.1304,.2959;1.7388,1.7264,.7162;1.0174,2.1442,-.7251;3.3082,1.3994,2.1297;1.1026,-.879,2.6059;.9981,-.882,3.5656;-.7948,.3589,.9817;.154,1.4594,.5258;.9407,-1.8044,2.3076;-.2122,-.0953,1.6281;2.8603,.89,1.442;2.3305,.2105,1.9176;.3446,-3.3004,1.5766;.9508,-3.6232,.8978;-.3941,-2.9007,1.0856;1.1226,2.2068,-2.2522;.2353,1.9515,-2.6077;1.7278,1.5149,-2.5497;-1.3565,1.49,-3.1143;-1.9255,2.2637,-3.2147;-1.717,1.0075,-2.3494;-1.1952,-.5234,-.0854;-.1275,-.8347,-.9669;-1.7133,-1.7598,.4184;-2.2244,.114,-.8421; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF147 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 795.9793926804 25 25 25 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) -0.0248304552 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.018229 0.000000 1.027372 1.665016 0.000000 3.110882 2.137286 3.735297 0.000000 3.798959 3.280867 4.499191 3.206625 0.000000 4.446863 3.933437 5.250595 3.550098 0.965392 0.000000 2.548385 2.891307 3.063439 4.385742 2.787533 3.380922 0.000000 1.032289 1.618407 1.667176 3.539072 3.270255 3.928714 1.522829 0.000000 4.419343 3.954253 4.979390 3.987589 0.985670 1.561009 3.073982 3.800736 0.000000 2.823884 2.820773 3.473476 3.857316 1.816326 2.416123 0.981559 1.940636 2.170685 0.000000 2.584478 1.576150 3.108998 0.965856 2.752042 3.334325 3.722070 2.913415 3.419671 3.232045 0.000000 2.889828 2.022789 3.528100 1.553839 1.780017 2.384292 3.265767 2.869511 2.478562 2.577355 0.984226 0.000000 5.607715 5.287061 5.949290 5.583611 2.738115 3.198750 3.878473 4.878118 1.768544 3.253563 4.889454 4.047981 0.000000 5.785149 5.410390 5.991728 5.683438 3.235954 3.825416 4.348662 5.158081 2.301250 3.785787 4.930723 4.200069 0.965581 0.000000 5.255489 5.108403 5.542732 5.769530 2.939122 3.487610 3.285742 4.429886 2.115792 2.863154 5.008781 4.218376 0.972887 1.538164 0.000000 2.558555 3.069454 1.531953 4.962810 5.755312 6.588101 4.189201 3.035537 6.075693 4.705131 4.289611 4.778215 6.752332 6.628761 6.287122 0.000000 2.984922 3.655036 2.047658 5.673667 5.995449 6.835218 4.059704 3.172992 6.226059 4.725630 4.941451 5.281977 6.715819 6.623968 6.130267 0.989444 0.000000 3.025677 3.272743 2.056614 4.940453 5.718565 6.608695 4.491160 3.455290 5.935513 4.879605 4.196108 4.692724 6.490485 6.236084 6.100440 0.966130 1.556103 0.000000 4.141117 4.930429 3.430951 7.019035 6.661827 7.469378 4.286291 3.941204 6.747334 5.129619 6.237124 6.367964 6.917084 6.896715 6.151729 2.720860 1.732998 3.135583 0.000000 4.510875 5.400732 3.856586 7.530053 7.275022 8.025962 4.745224 4.354672 7.433726 5.652738 6.817400 6.976413 7.685679 7.735713 6.892712 3.197038 2.266064 3.788065 0.965681 0.000000 3.889433 4.675162 3.377480 6.743030 6.005325 6.777102 3.516736 3.460020 6.054516 4.393293 5.944819 5.935044 6.182358 6.253339 5.368739 3.084070 2.183871 3.487710 0.973608 1.539608 0.000000 3.405060 3.783202 3.524349 5.374406 3.556588 4.274206 1.441361 2.474949 3.453843 2.021301 4.558316 4.120805 3.583970 3.896186 2.768470 4.185869 3.812265 4.332585 3.640631 4.253740 2.782385 0.000000 3.383802 3.588180 3.200481 5.136512 3.778849 4.670382 2.380536 2.751427 3.578141 2.699617 4.207692 3.931173 3.573728 3.523487 2.924387 3.530681 3.253733 3.386447 3.395036 4.229209 2.798534 1.419130 0.000000 4.690289 4.915251 4.899584 6.174510 3.672909 4.245820 2.376961 3.723116 3.257995 2.547028 5.384042 4.741518 2.819556 3.286222 1.867379 5.559586 5.169929 5.601315 4.813407 5.425289 3.913929 1.432123 2.299950 0.000000 3.892004 4.553625 3.826869 6.410461 4.893290 5.550228 2.330325 3.055860 4.859925 3.192968 5.628026 5.326627 4.910048 5.203441 4.019313 4.191770 3.541695 4.527483 2.794525 3.215546 1.824148 1.427706 2.304969 2.315498 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8833,1.9718,-.807;.134,2.4984,-.362;1.6436,1.8355,-.1296;-1.4847,3.8766,-.1424;-2.7564,.9478,-.4378;-3.4654,1.0832,-1.0789;-.3491,-.2204,-1.2191;.4625,1.0504,-1.006;-3.0595,.2257,.1608;-1.2458,.13,-1.0281;-1.1748,3.0758,.2997;-1.8358,2.3798,.0823;-3.2871,-1.2628,1.0883;-3.1007,-1.1225,2.0252;-2.5077,-1.7319,.7435;2.8204,1.6046,.8236;3.1291,.6768,.6726;2.4915,1.6217,1.7319;3.5809,-.9595,.324;4.2547,-.9927,-.367;2.7831,-1.3435,-.081;.0112,-1.2825,-.3138;.2577,-.8173,1.004;-1.0142,-2.2792,-.2348;1.2017,-1.9072,-.7943; 0.7593978 0.5514156 0.3738718 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= 326 RedAO= T EigKep= 1.67D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073104380004 -860.073104380 1 8.572730144347e+02 -3.632548823088e+03 1.119236801194e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT60.700S Tue Apr 25 16:49:07 2023 -24.64517 -24.64328 -24.63443 -19.17315 -19.13661 -19.13581 -19.13354 -19.13304 -19.13302 -19.11503 -6.85178 -1.19524 -1.15465 -1.14708 -1.07788 -1.03083 -1.02797 -1.02196 -1.01400 -1.01369 -0.99942 -0.57996 -0.57202 -0.56465 -0.54522 -0.54358 -0.54179 -0.53940 -0.53760 -0.52293 -0.49570 -0.49395 -0.44489 -0.42940 -0.42825 -0.42484 -0.41884 -0.40788 -0.40158 -0.39567 -0.39005 -0.38346 -0.38074 -0.36791 -0.35976 -0.34199 -0.33556 -0.33124 -0.33055 -0.32932 -0.32021 -0.00414 0.01588 0.02666 0.03292 0.06298 0.06599 0.08423 0.08858 0.10594 0.10866 0.12119 0.12497 0.13931 0.14264 0.14736 0.14851 0.15710 0.16472 0.17226 0.17448 0.17571 0.18489 0.18643 0.19201 0.20048 0.20615 0.21751 0.22109 0.22618 0.23470 0.24595 0.24885 0.25614 0.25989 0.26579 0.26952 0.27572 0.27990 0.28424 0.28673 0.29182 0.29540 0.30536 0.31490 0.31673 0.32265 0.32458 0.33949 0.34563 0.36009 0.37399 0.37934 0.38643 0.39581 0.40596 0.42682 0.45691 0.46035 0.46695 0.49646 0.50156 0.50709 0.51847 0.52546 0.52732 0.54107 0.54968 0.55550 0.56031 0.58209 0.58663 0.59893 0.60930 0.61495 0.63468 0.65437 0.66153 0.68746 0.70271 0.77924 0.94014 0.94757 0.95458 0.95620 0.96086 0.96569 0.98256 0.98647 0.99954 1.01541 1.01700 1.02262 1.03925 1.04226 1.07018 1.07314 1.08137 1.09839 1.10084 1.11190 1.11592 1.13949 1.17591 1.20195 1.22895 1.23938 1.26399 1.27008 1.28398 1.29239 1.31096 1.31887 1.33527 1.33807 1.35958 1.36168 1.36512 1.37198 1.38365 1.39684 1.40100 1.40818 1.41683 1.43276 1.43724 1.45573 1.45783 1.47512 1.48361 1.49970 1.52769 1.54569 1.56960 1.58168 1.60065 1.60888 1.61768 1.63770 1.63955 1.66323 1.69297 1.70777 1.71726 1.73607 1.74664 1.77180 1.82559 1.85029 1.88422 1.93514 1.99605 2.01250 2.01657 2.02487 2.04139 2.06052 2.11270 2.15036 2.19028 2.20268 2.23775 2.26643 2.28195 2.30503 2.33443 2.35221 2.38630 2.39342 2.44106 2.51790 2.57996 2.59379 2.60643 2.62045 2.64157 2.69175 2.70124 2.70952 2.74134 2.75647 2.77079 2.83507 2.84593 2.87527 3.08025 3.09028 3.09466 3.10594 3.11518 3.11904 3.12853 3.14470 3.15183 3.17441 3.17827 3.18416 3.24648 3.27465 3.29304 3.29561 3.31197 3.32198 3.33119 3.34729 3.49318 3.52670 3.66602 3.69171 3.70842 3.72239 3.72578 3.78515 3.80673 3.81403 3.82426 3.83360 3.83705 3.86295 3.88196 3.88672 3.89110 3.89187 3.90547 3.91654 3.93100 3.94521 3.95658 3.96236 4.09928 4.21847 4.23579 4.37032 4.64860 4.66047 4.96687 4.98016 4.99226 5.00483 5.03316 5.06204 5.16777 5.30156 5.37103 5.37784 5.38963 5.40587 5.44948 5.60765 5.63257 5.63580 5.65306 5.65535 5.66200 5.70601 5.75468 6.32176 6.33880 6.37058 6.41029 6.44430 6.47269 6.49672 6.57796 6.67216 14.56080 49.86034 49.87844 49.88217 49.89865 49.91304 49.92588 49.98958 66.83266 66.84677 66.86449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.721489 0.506152 0.555445 0.333391 -0.788508 0.336442 -0.846283 0.479866 0.446414 0.428226 -0.731210 0.433469 -0.653543 0.311492 0.326407 -0.728340 0.439669 0.311504 -0.696649 0.325996 0.350100 0.913242 -0.425305 -0.462012 -0.444476 -0.00000 -2.8015 8.5286 -0.0083 8.9769 -55.0986 -69.0319 -66.0272 -12.6733 -0.5227 -4.9250 8.2872 -5.6460 -2.6413 -12.6733 -0.5227 -4.9250 7.2759 73.5733 26.2445 -27.9510 22.1783 -36.4946 -14.3795 2.8539 -8.6562 27.3334 -1672.5250 -1046.6900 -267.8718 -223.5339 -48.8092 -137.1340 -64.8090 -11.8769 -3.2585 -534.4386 -282.5874 -259.7479 7.6738 30.2024 22.6126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF147water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0731044 RMSD=1.812e-09 Dipole=2.891558,1.234747,1.6086835 Quadrupole=-2.9236699,-3.638623,6.5622929,-5.2470747,8.4820384,0.3936447 PG=C01 [X(B1F3H14O7)] 0 0.9039673812 2.1303697429 0.2958496269 0 1.7388054279 1.7264178519 0.7161574598 0 1.0174175284 2.1441777041 -0.7251456296 0 3.3081851883 1.3993902743 2.1296954456 0 1.1025987495 -0.8789999337 2.6058995642 0 0.9980798407 -0.8820031161 3.5656120809 0 -0.7947683242 0.3588870022 0.981716127 0 0.1539652694 1.4593864162 0.5258486899 0 0.9406768809 -1.8043779741 2.3075671109 0 -0.2122263018 -0.0952725653 1.628122658 0 2.8603352134 0.8900449195 1.4420361296 0 2.3305097631 0.2104523856 1.9175772817 0 0.3446370005 -3.3004116724 1.5765629551 0 0.9507575557 -3.6231918461 0.8977567826 0 -0.3940916127 -2.9006771273 1.085644352 0 1.1226409684 2.206792156 -2.2521973155 0 0.2352713405 1.9514650746 -2.6077000967 0 1.7277518983 1.5148917157 -2.5497234568 0 -1.3564842756 1.4899980269 -3.1143011613 0 -1.9255296863 2.2637168469 -3.2147288669 0 -1.7170317873 1.0074984895 -2.3493744518 0 -1.1951957787 -0.5234215361 -0.0853872385 0 -0.1274800704 -0.8347245314 -0.9668652315 0 -1.7133266587 -1.7598177067 0.4184379847 0 -2.2244392799 0.114005826 -0.8421499962 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.904,2.1304,.2959;1.7388,1.7264,.7162;1.0174,2.1442,-.7251;3.3082,1.3994,2.1297;1.1026,-.879,2.6059;.9981,-.882,3.5656;-.7948,.3589,.9817;.154,1.4594,.5258;.9407,-1.8044,2.3076;-.2122,-.0953,1.6281;2.8603,.89,1.442;2.3305,.2105,1.9176;.3446,-3.3004,1.5766;.9508,-3.6232,.8978;-.3941,-2.9007,1.0856;1.1226,2.2068,-2.2522;.2353,1.9515,-2.6077;1.7278,1.5149,-2.5497;-1.3565,1.49,-3.1143;-1.9255,2.2637,-3.2147;-1.717,1.0075,-2.3494;-1.1952,-.5234,-.0854;-.1275,-.8347,-.9669;-1.7133,-1.7598,.4184;-2.2244,.114,-.8421; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF147 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 795.9793926804 25 25 25 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) -0.0248304552 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.018229 0.000000 1.027372 1.665016 0.000000 3.110882 2.137286 3.735297 0.000000 3.798959 3.280867 4.499191 3.206625 0.000000 4.446863 3.933437 5.250595 3.550098 0.965392 0.000000 2.548385 2.891307 3.063439 4.385742 2.787533 3.380922 0.000000 1.032289 1.618407 1.667176 3.539072 3.270255 3.928714 1.522829 0.000000 4.419343 3.954253 4.979390 3.987589 0.985670 1.561009 3.073982 3.800736 0.000000 2.823884 2.820773 3.473476 3.857316 1.816326 2.416123 0.981559 1.940636 2.170685 0.000000 2.584478 1.576150 3.108998 0.965856 2.752042 3.334325 3.722070 2.913415 3.419671 3.232045 0.000000 2.889828 2.022789 3.528100 1.553839 1.780017 2.384292 3.265767 2.869511 2.478562 2.577355 0.984226 0.000000 5.607715 5.287061 5.949290 5.583611 2.738115 3.198750 3.878473 4.878118 1.768544 3.253563 4.889454 4.047981 0.000000 5.785149 5.410390 5.991728 5.683438 3.235954 3.825416 4.348662 5.158081 2.301250 3.785787 4.930723 4.200069 0.965581 0.000000 5.255489 5.108403 5.542732 5.769530 2.939122 3.487610 3.285742 4.429886 2.115792 2.863154 5.008781 4.218376 0.972887 1.538164 0.000000 2.558555 3.069454 1.531953 4.962810 5.755312 6.588101 4.189201 3.035537 6.075693 4.705131 4.289611 4.778215 6.752332 6.628761 6.287122 0.000000 2.984922 3.655036 2.047658 5.673667 5.995449 6.835218 4.059704 3.172992 6.226059 4.725630 4.941451 5.281977 6.715819 6.623968 6.130267 0.989444 0.000000 3.025677 3.272743 2.056614 4.940453 5.718565 6.608695 4.491160 3.455290 5.935513 4.879605 4.196108 4.692724 6.490485 6.236084 6.100440 0.966130 1.556103 0.000000 4.141117 4.930429 3.430951 7.019035 6.661827 7.469378 4.286291 3.941204 6.747334 5.129619 6.237124 6.367964 6.917084 6.896715 6.151729 2.720860 1.732998 3.135583 0.000000 4.510875 5.400732 3.856586 7.530053 7.275022 8.025962 4.745224 4.354672 7.433726 5.652738 6.817400 6.976413 7.685679 7.735713 6.892712 3.197038 2.266064 3.788065 0.965681 0.000000 3.889433 4.675162 3.377480 6.743030 6.005325 6.777102 3.516736 3.460020 6.054516 4.393293 5.944819 5.935044 6.182358 6.253339 5.368739 3.084070 2.183871 3.487710 0.973608 1.539608 0.000000 3.405060 3.783202 3.524349 5.374406 3.556588 4.274206 1.441361 2.474949 3.453843 2.021301 4.558316 4.120805 3.583970 3.896186 2.768470 4.185869 3.812265 4.332585 3.640631 4.253740 2.782385 0.000000 3.383802 3.588180 3.200481 5.136512 3.778849 4.670382 2.380536 2.751427 3.578141 2.699617 4.207692 3.931173 3.573728 3.523487 2.924387 3.530681 3.253733 3.386447 3.395036 4.229209 2.798534 1.419130 0.000000 4.690289 4.915251 4.899584 6.174510 3.672909 4.245820 2.376961 3.723116 3.257995 2.547028 5.384042 4.741518 2.819556 3.286222 1.867379 5.559586 5.169929 5.601315 4.813407 5.425289 3.913929 1.432123 2.299950 0.000000 3.892004 4.553625 3.826869 6.410461 4.893290 5.550228 2.330325 3.055860 4.859925 3.192968 5.628026 5.326627 4.910048 5.203441 4.019313 4.191770 3.541695 4.527483 2.794525 3.215546 1.824148 1.427706 2.304969 2.315498 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8833,1.9718,-.807;.134,2.4984,-.362;1.6436,1.8355,-.1296;-1.4847,3.8766,-.1424;-2.7564,.9478,-.4378;-3.4654,1.0832,-1.0789;-.3491,-.2204,-1.2191;.4625,1.0504,-1.006;-3.0595,.2257,.1608;-1.2458,.13,-1.0281;-1.1748,3.0758,.2997;-1.8358,2.3798,.0823;-3.2871,-1.2628,1.0883;-3.1007,-1.1225,2.0252;-2.5077,-1.7319,.7435;2.8204,1.6046,.8236;3.1291,.6768,.6726;2.4915,1.6217,1.7319;3.5809,-.9595,.324;4.2547,-.9927,-.367;2.7831,-1.3435,-.081;.0112,-1.2825,-.3138;.2577,-.8173,1.004;-1.0142,-2.2792,-.2348;1.2017,-1.9072,-.7943; 0.7593978 0.5514156 0.3738718 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= 326 RedAO= T EigKep= 1.67D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073104380003 -860.073104380 1 8.572730144347e+02 -3.632548823088e+03 1.119236801194e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7630 159.71 0.0150 0.000 51 52 0.69947 -859.787820109 2 Singlet-A 7.9565 155.83 0.0735 0.000 48 52 0.12588 50 52 0.63576 50 53 -0.21673 3 Singlet-A 8.0124 154.74 0.0279 0.000 47 52 0.13336 48 52 0.62293 48 53 -0.19099 50 52 -0.14660 4 Singlet-A 8.0428 154.15 0.0734 0.000 49 52 0.59950 49 53 0.33909 5 Singlet-A 8.1987 151.22 0.0890 0.000 46 53 0.13131 47 52 0.63105 47 53 0.11743 47 54 0.11614 48 52 -0.13964 6 Singlet-A 8.3710 148.11 0.0551 0.000 46 52 0.63730 46 54 0.15107 47 53 0.19814 7 Singlet-A 8.4392 146.91 0.0004 0.000 51 53 0.69962 8 Singlet-A 8.6878 142.71 0.0189 0.000 49 52 -0.35131 49 53 0.56871 50 53 -0.12545 9 Singlet-A 8.7262 142.08 0.0033 0.000 50 53 0.17546 51 54 0.65314 51 55 -0.10026 10 Singlet-A 8.7390 141.87 0.0269 0.000 45 52 0.24998 48 53 -0.10040 49 53 0.13573 50 52 0.20723 50 53 0.53156 51 54 -0.21485 51 55 0.11324 11 Singlet-A 8.8028 140.85 0.0015 0.000 45 52 -0.26278 47 52 0.10402 48 52 0.19445 48 53 0.49116 50 52 0.11418 50 53 0.23334 51 55 -0.19321 12 Singlet-A 8.8242 140.50 0.0122 0.000 48 53 0.18708 51 54 0.14630 51 55 0.64618 13 Singlet-A 8.8713 139.76 0.0373 0.000 45 52 0.56531 47 53 0.11978 48 53 0.31861 50 53 -0.16255 14 Singlet-A 8.9170 139.04 0.0075 0.000 46 52 -0.20712 46 53 0.10820 47 52 -0.14877 47 53 0.59247 15 Singlet-A 9.0008 137.75 0.0031 0.000 45 52 0.10614 47 53 -0.11027 48 54 -0.27575 50 54 0.53550 50 55 -0.19936 16 Singlet-A 9.0294 137.31 0.0024 0.000 44 52 0.45937 46 53 -0.16982 48 54 0.33969 48 55 -0.12696 49 54 -0.14827 50 54 0.15204 17 Singlet-A 9.0579 136.88 0.0064 0.000 44 52 0.48727 46 53 0.12884 48 54 -0.32904 48 55 0.12052 50 54 -0.20255 50 55 0.16609 18 Singlet-A 9.1038 136.19 0.0122 0.000 44 52 0.13364 46 53 0.17488 47 53 -0.13077 47 54 0.13258 48 54 0.21779 49 54 0.53686 49 55 0.18011 19 Singlet-A 9.1304 135.79 0.0070 0.000 46 53 0.49622 47 54 0.19382 48 54 0.17994 49 54 -0.30721 50 54 0.13512 20 Singlet-A 9.1736 135.15 0.0020 0.000 47 54 -0.26625 48 54 0.12954 48 55 0.24720 50 54 0.25011 50 55 0.48183 PT2992.600S Tue Apr 25 16:55:24 2023 -24.64517 -24.64328 -24.63443 -19.17315 -19.13661 -19.13581 -19.13354 -19.13304 -19.13302 -19.11503 -6.85178 -1.19524 -1.15465 -1.14708 -1.07788 -1.03083 -1.02797 -1.02196 -1.01400 -1.01369 -0.99942 -0.57996 -0.57202 -0.56465 -0.54522 -0.54358 -0.54179 -0.53940 -0.53760 -0.52293 -0.49570 -0.49395 -0.44489 -0.42940 -0.42825 -0.42484 -0.41884 -0.40788 -0.40158 -0.39567 -0.39005 -0.38346 -0.38074 -0.36791 -0.35976 -0.34199 -0.33556 -0.33124 -0.33055 -0.32932 -0.32021 -0.00414 0.01588 0.02666 0.03292 0.06298 0.06599 0.08423 0.08858 0.10594 0.10866 0.12119 0.12497 0.13931 0.14264 0.14736 0.14851 0.15710 0.16472 0.17226 0.17448 0.17571 0.18489 0.18643 0.19201 0.20048 0.20615 0.21751 0.22109 0.22618 0.23470 0.24595 0.24885 0.25614 0.25989 0.26579 0.26952 0.27572 0.27990 0.28424 0.28673 0.29182 0.29540 0.30536 0.31490 0.31673 0.32265 0.32458 0.33949 0.34563 0.36009 0.37399 0.37934 0.38643 0.39581 0.40596 0.42682 0.45691 0.46035 0.46695 0.49646 0.50156 0.50709 0.51847 0.52546 0.52732 0.54107 0.54968 0.55550 0.56031 0.58209 0.58663 0.59893 0.60930 0.61495 0.63468 0.65437 0.66153 0.68746 0.70271 0.77924 0.94014 0.94757 0.95458 0.95620 0.96086 0.96569 0.98256 0.98647 0.99954 1.01541 1.01700 1.02262 1.03925 1.04226 1.07018 1.07314 1.08137 1.09839 1.10084 1.11190 1.11592 1.13949 1.17591 1.20195 1.22895 1.23938 1.26399 1.27008 1.28398 1.29239 1.31096 1.31887 1.33527 1.33807 1.35958 1.36168 1.36512 1.37198 1.38365 1.39684 1.40100 1.40818 1.41683 1.43276 1.43724 1.45573 1.45783 1.47512 1.48361 1.49970 1.52769 1.54569 1.56960 1.58168 1.60065 1.60888 1.61768 1.63770 1.63955 1.66323 1.69297 1.70777 1.71726 1.73607 1.74664 1.77180 1.82559 1.85029 1.88422 1.93514 1.99605 2.01250 2.01657 2.02487 2.04139 2.06052 2.11270 2.15036 2.19028 2.20268 2.23775 2.26643 2.28195 2.30503 2.33443 2.35221 2.38630 2.39342 2.44106 2.51790 2.57996 2.59379 2.60643 2.62045 2.64157 2.69175 2.70124 2.70952 2.74134 2.75647 2.77079 2.83507 2.84593 2.87527 3.08025 3.09028 3.09466 3.10594 3.11518 3.11904 3.12853 3.14470 3.15183 3.17441 3.17827 3.18416 3.24648 3.27465 3.29304 3.29561 3.31197 3.32198 3.33119 3.34729 3.49318 3.52670 3.66602 3.69171 3.70842 3.72239 3.72578 3.78515 3.80673 3.81403 3.82426 3.83360 3.83705 3.86295 3.88196 3.88672 3.89110 3.89187 3.90547 3.91654 3.93100 3.94521 3.95658 3.96236 4.09928 4.21847 4.23579 4.37032 4.64860 4.66047 4.96687 4.98016 4.99226 5.00483 5.03316 5.06204 5.16777 5.30156 5.37103 5.37784 5.38963 5.40587 5.44948 5.60765 5.63257 5.63580 5.65306 5.65535 5.66200 5.70601 5.75468 6.32176 6.33880 6.37058 6.41029 6.44430 6.47269 6.49672 6.57796 6.67216 14.56080 49.86034 49.87844 49.88217 49.89865 49.91304 49.92588 49.98958 66.83266 66.84677 66.86449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.721489 0.506152 0.555445 0.333391 -0.788508 0.336442 -0.846283 0.479866 0.446414 0.428226 -0.731210 0.433469 -0.653543 0.311492 0.326407 -0.728340 0.439669 0.311504 -0.696649 0.325996 0.350100 0.913242 -0.425305 -0.462012 -0.444476 -0.00000 -2.8015 8.5286 -0.0083 8.9769 -55.0986 -69.0319 -66.0272 -12.6733 -0.5227 -4.9250 8.2872 -5.6460 -2.6413 -12.6733 -0.5227 -4.9250 7.2759 73.5733 26.2445 -27.9510 22.1783 -36.4946 -14.3795 2.8539 -8.6562 27.3334 -1672.5250 -1046.6900 -267.8718 -223.5339 -48.8092 -137.1340 -64.8090 -11.8769 -3.2585 -534.4386 -282.5874 -259.7479 7.6738 30.2024 22.6126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF147 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0731044 RMSD=1.812e-09 PG=C01 [X(B1F3H14O7)] 0 0.9039673812 2.1303697429 0.2958496269 0 1.7388054279 1.7264178519 0.7161574598 0 1.0174175284 2.1441777041 -0.7251456296 0 3.3081851883 1.3993902743 2.1296954456 0 1.1025987495 -0.8789999337 2.6058995642 0 0.9980798407 -0.8820031161 3.5656120809 0 -0.7947683242 0.3588870022 0.981716127 0 0.1539652694 1.4593864162 0.5258486899 0 0.9406768809 -1.8043779741 2.3075671109 0 -0.2122263018 -0.0952725653 1.628122658 0 2.8603352134 0.8900449195 1.4420361296 0 2.3305097631 0.2104523856 1.9175772817 0 0.3446370005 -3.3004116724 1.5765629551 0 0.9507575557 -3.6231918461 0.8977567826 0 -0.3940916127 -2.9006771273 1.085644352 0 1.1226409684 2.206792156 -2.2521973155 0 0.2352713405 1.9514650746 -2.6077000967 0 1.7277518983 1.5148917157 -2.5497234568 0 -1.3564842756 1.4899980269 -3.1143011613 0 -1.9255296863 2.2637168469 -3.2147288669 0 -1.7170317873 1.0074984895 -2.3493744518 0 -1.1951957787 -0.5234215361 -0.0853872385 0 -0.1274800704 -0.8347245314 -0.9668652315 0 -1.7133266587 -1.7598177067 0.4184379847 0 -2.2244392799 0.114005826 -0.8421499962 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.904,2.1304,.2959;1.7388,1.7264,.7162;1.0174,2.1442,-.7251;3.3082,1.3994,2.1297;1.1026,-.879,2.6059;.9981,-.882,3.5656;-.7948,.3589,.9817;.154,1.4594,.5258;.9407,-1.8044,2.3076;-.2122,-.0953,1.6281;2.8603,.89,1.442;2.3305,.2105,1.9176;.3446,-3.3004,1.5766;.9508,-3.6232,.8978;-.3941,-2.9007,1.0856;1.1226,2.2068,-2.2522;.2353,1.9515,-2.6077;1.7278,1.5149,-2.5497;-1.3565,1.49,-3.1143;-1.9255,2.2637,-3.2147;-1.717,1.0075,-2.3494;-1.1952,-.5234,-.0854;-.1275,-.8347,-.9669;-1.7133,-1.7598,.4184;-2.2244,.114,-.8421; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF147 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 795.9793926804 25 25 25 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) -0.0248304552 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.018229 0.000000 1.027372 1.665016 0.000000 3.110882 2.137286 3.735297 0.000000 3.798959 3.280867 4.499191 3.206625 0.000000 4.446863 3.933437 5.250595 3.550098 0.965392 0.000000 2.548385 2.891307 3.063439 4.385742 2.787533 3.380922 0.000000 1.032289 1.618407 1.667176 3.539072 3.270255 3.928714 1.522829 0.000000 4.419343 3.954253 4.979390 3.987589 0.985670 1.561009 3.073982 3.800736 0.000000 2.823884 2.820773 3.473476 3.857316 1.816326 2.416123 0.981559 1.940636 2.170685 0.000000 2.584478 1.576150 3.108998 0.965856 2.752042 3.334325 3.722070 2.913415 3.419671 3.232045 0.000000 2.889828 2.022789 3.528100 1.553839 1.780017 2.384292 3.265767 2.869511 2.478562 2.577355 0.984226 0.000000 5.607715 5.287061 5.949290 5.583611 2.738115 3.198750 3.878473 4.878118 1.768544 3.253563 4.889454 4.047981 0.000000 5.785149 5.410390 5.991728 5.683438 3.235954 3.825416 4.348662 5.158081 2.301250 3.785787 4.930723 4.200069 0.965581 0.000000 5.255489 5.108403 5.542732 5.769530 2.939122 3.487610 3.285742 4.429886 2.115792 2.863154 5.008781 4.218376 0.972887 1.538164 0.000000 2.558555 3.069454 1.531953 4.962810 5.755312 6.588101 4.189201 3.035537 6.075693 4.705131 4.289611 4.778215 6.752332 6.628761 6.287122 0.000000 2.984922 3.655036 2.047658 5.673667 5.995449 6.835218 4.059704 3.172992 6.226059 4.725630 4.941451 5.281977 6.715819 6.623968 6.130267 0.989444 0.000000 3.025677 3.272743 2.056614 4.940453 5.718565 6.608695 4.491160 3.455290 5.935513 4.879605 4.196108 4.692724 6.490485 6.236084 6.100440 0.966130 1.556103 0.000000 4.141117 4.930429 3.430951 7.019035 6.661827 7.469378 4.286291 3.941204 6.747334 5.129619 6.237124 6.367964 6.917084 6.896715 6.151729 2.720860 1.732998 3.135583 0.000000 4.510875 5.400732 3.856586 7.530053 7.275022 8.025962 4.745224 4.354672 7.433726 5.652738 6.817400 6.976413 7.685679 7.735713 6.892712 3.197038 2.266064 3.788065 0.965681 0.000000 3.889433 4.675162 3.377480 6.743030 6.005325 6.777102 3.516736 3.460020 6.054516 4.393293 5.944819 5.935044 6.182358 6.253339 5.368739 3.084070 2.183871 3.487710 0.973608 1.539608 0.000000 3.405060 3.783202 3.524349 5.374406 3.556588 4.274206 1.441361 2.474949 3.453843 2.021301 4.558316 4.120805 3.583970 3.896186 2.768470 4.185869 3.812265 4.332585 3.640631 4.253740 2.782385 0.000000 3.383802 3.588180 3.200481 5.136512 3.778849 4.670382 2.380536 2.751427 3.578141 2.699617 4.207692 3.931173 3.573728 3.523487 2.924387 3.530681 3.253733 3.386447 3.395036 4.229209 2.798534 1.419130 0.000000 4.690289 4.915251 4.899584 6.174510 3.672909 4.245820 2.376961 3.723116 3.257995 2.547028 5.384042 4.741518 2.819556 3.286222 1.867379 5.559586 5.169929 5.601315 4.813407 5.425289 3.913929 1.432123 2.299950 0.000000 3.892004 4.553625 3.826869 6.410461 4.893290 5.550228 2.330325 3.055860 4.859925 3.192968 5.628026 5.326627 4.910048 5.203441 4.019313 4.191770 3.541695 4.527483 2.794525 3.215546 1.824148 1.427706 2.304969 2.315498 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8833,1.9718,-.807;.134,2.4984,-.362;1.6436,1.8355,-.1296;-1.4847,3.8766,-.1424;-2.7564,.9478,-.4378;-3.4654,1.0832,-1.0789;-.3491,-.2204,-1.2191;.4625,1.0504,-1.006;-3.0595,.2257,.1608;-1.2458,.13,-1.0281;-1.1748,3.0758,.2997;-1.8358,2.3798,.0823;-3.2871,-1.2628,1.0883;-3.1007,-1.1225,2.0252;-2.5077,-1.7319,.7435;2.8204,1.6046,.8236;3.1291,.6768,.6726;2.4915,1.6217,1.7319;3.5809,-.9595,.324;4.2547,-.9927,-.367;2.7831,-1.3435,-.081;.0112,-1.2825,-.3138;.2577,-.8173,1.004;-1.0142,-2.2792,-.2348;1.2017,-1.9072,-.7943; 0.7593978 0.5514156 0.3738718 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= 555 RedAO= T EigKep= 4.33D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 615 615 615 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.078471554233 -860.113184685017 -0.034713130784 -860.113343010428 -0.000158325411 -860.113500528407 -0.000157517979 -860.113508711356 -0.000008182949 -860.113509555922 -0.000000844566 -860.113509575454 -0.000000019532 -860.113509583817 -0.000000008363 -860.113509583866 -0.000000000049 -860.113509583904 -0.000000000038 -860.113509584 10 8.571592394177e+02 -3.632800073252e+03 1.119561421171e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1359.200S Tue Apr 25 16:58:15 2023 -24.64335 -24.64142 -24.63228 -19.17253 -19.13647 -19.13552 -19.13314 -19.13268 -19.13266 -19.11307 -6.84168 -1.19149 -1.15174 -1.14396 -1.07673 -1.02980 -1.02687 -1.02083 -1.01281 -1.01235 -0.99691 -0.57789 -0.56987 -0.56313 -0.54404 -0.54243 -0.54054 -0.53784 -0.53617 -0.52004 -0.49278 -0.49100 -0.44435 -0.42870 -0.42765 -0.42433 -0.41788 -0.40727 -0.40114 -0.39544 -0.38958 -0.38293 -0.38003 -0.36701 -0.35869 -0.34225 -0.33566 -0.33136 -0.33075 -0.32939 -0.31951 -0.00454 0.01534 0.02574 0.03213 0.06141 0.06411 0.08129 0.08523 0.10345 0.10638 0.11985 0.12271 0.13729 0.14053 0.14488 0.14675 0.15429 0.16148 0.17042 0.17213 0.17276 0.18145 0.18415 0.18830 0.19900 0.19946 0.21218 0.21711 0.22187 0.23101 0.23608 0.23863 0.24813 0.24931 0.25915 0.26142 0.26668 0.27271 0.27535 0.28199 0.28410 0.28718 0.28862 0.29665 0.30720 0.31248 0.31658 0.32454 0.33761 0.34576 0.36473 0.37203 0.37601 0.38897 0.39200 0.40452 0.41675 0.43382 0.44350 0.44577 0.45643 0.46026 0.47718 0.48314 0.49253 0.49696 0.51063 0.51873 0.52618 0.53866 0.54118 0.54507 0.55867 0.56148 0.56936 0.57220 0.59936 0.60455 0.61658 0.62938 0.64368 0.64521 0.65484 0.66699 0.67173 0.68328 0.69899 0.70612 0.71543 0.72313 0.72690 0.74666 0.75806 0.77252 0.78295 0.79177 0.80226 0.80809 0.82330 0.82830 0.83220 0.83835 0.85755 0.86581 0.87811 0.88542 0.90458 0.90969 0.91408 0.93587 0.93597 0.95349 0.96184 0.96908 0.97491 0.98540 0.98823 1.00003 1.00976 1.02071 1.02849 1.03478 1.04061 1.05253 1.06502 1.07486 1.08353 1.09021 1.09923 1.10998 1.11446 1.12038 1.12948 1.13638 1.14297 1.15605 1.15772 1.18242 1.18422 1.18745 1.19654 1.20394 1.21912 1.22467 1.23398 1.24366 1.24697 1.25258 1.26348 1.28579 1.28962 1.30680 1.31223 1.32110 1.32602 1.33651 1.33830 1.34229 1.36199 1.37836 1.38302 1.39347 1.40408 1.41241 1.41625 1.43273 1.44215 1.45322 1.46483 1.47698 1.49068 1.50041 1.50999 1.52337 1.53670 1.54636 1.55928 1.56889 1.57355 1.58416 1.60241 1.61155 1.61536 1.62165 1.63792 1.64896 1.66698 1.67544 1.67812 1.68341 1.71048 1.71891 1.73565 1.74438 1.75769 1.79715 1.81724 1.83940 1.85317 1.86931 1.88897 1.89651 1.91790 1.93824 1.97650 1.98669 2.02612 2.06264 2.11069 2.13336 2.14213 2.21090 2.21752 2.22595 2.24502 2.26141 2.28272 2.30369 2.34058 2.36360 2.38864 2.43340 2.53030 2.57059 2.60712 2.67826 2.69734 2.70411 2.72704 2.74887 2.75981 2.77519 2.78430 2.78762 2.80747 2.83088 2.85063 2.87818 2.89226 2.93478 2.95989 2.98527 3.01166 3.07655 3.14129 3.14588 3.15983 3.16734 3.17722 3.21043 3.23158 3.23756 3.27624 3.29470 3.30953 3.32643 3.33247 3.34414 3.36230 3.37204 3.38484 3.39157 3.40893 3.43107 3.44457 3.45033 3.45691 3.47113 3.47564 3.48306 3.49193 3.51450 3.54003 3.56689 3.57266 3.59731 3.61180 3.65182 3.68965 3.71847 3.76378 3.77324 3.79741 3.82182 3.85106 3.90156 3.98633 4.01423 4.02263 4.02660 4.04070 4.04724 4.06002 4.09074 4.11716 4.13196 4.15932 4.20042 4.21204 4.22822 4.23033 4.28226 4.30150 4.31376 4.34398 4.34771 4.35483 4.38741 4.43532 4.61727 4.62625 4.63212 4.63753 4.65041 4.65575 4.67241 4.68494 4.70813 4.71118 4.72388 4.73796 4.75602 4.78101 4.79290 4.80645 4.82777 4.83502 4.84492 4.86338 4.89303 4.89856 4.91127 4.92438 4.93109 4.94570 4.98041 4.98614 5.02340 5.03370 5.05418 5.06884 5.07465 5.08433 5.09509 5.10107 5.14593 5.15084 5.15915 5.16632 5.17226 5.18332 5.21610 5.25771 5.26766 5.27756 5.28904 5.29253 5.29935 5.31602 5.32877 5.35935 5.36505 5.37555 5.38435 5.39239 5.40254 5.40935 5.44657 5.45324 5.46150 5.47774 5.48473 5.49826 5.52341 5.54206 5.56109 5.56941 5.58463 5.58826 5.59232 5.60271 5.62274 5.64824 5.65254 5.68585 5.69365 5.70465 5.74647 5.75430 5.76224 5.79076 5.81925 5.84044 5.85859 5.86702 5.93100 5.95484 5.97338 6.11289 6.43324 6.47685 6.49061 6.51831 6.53178 6.59763 6.65383 6.65952 6.66176 6.67613 6.71286 6.72576 6.72875 6.74377 6.76738 6.78439 6.83375 6.86028 6.87406 6.92155 6.94407 6.95639 6.96409 6.97034 6.98756 7.00031 7.01471 7.02588 7.03136 7.06244 7.07690 7.08602 7.12107 7.14483 7.16287 7.23580 7.33513 7.37863 7.39342 7.42543 7.43972 7.65027 8.06436 8.07508 14.36726 14.37404 14.38230 14.38664 14.39077 14.39439 14.40046 14.40739 14.41879 14.42046 14.42626 14.43498 14.43539 14.45241 14.45487 14.46592 14.48397 14.49017 14.50542 14.53476 14.57233 14.66335 14.66787 14.67243 14.67678 14.68086 14.69542 14.84799 14.89426 14.97527 15.04426 15.04761 15.06638 15.07295 15.07810 16.02329 19.34276 19.36291 19.36816 19.37608 19.38936 19.40396 19.41712 19.43398 19.47574 19.47887 19.48810 19.56898 19.57951 19.62214 19.63879 49.99473 50.00713 50.01105 50.02557 50.03931 50.04940 50.19882 66.99476 67.05833 67.06934 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.983971 0.623346 0.675869 0.303542 -0.783213 0.289148 -1.224836 0.702215 0.487659 0.471114 -0.820154 0.505905 -0.685289 0.283967 0.372855 -0.794123 0.510599 0.283404 -0.737946 0.300784 0.394563 1.262624 -0.486004 -0.464058 -0.488000 -0.00000 -2.6817 8.5803 -0.0030 8.9896 -54.1876 -68.1906 -65.6063 -12.0289 -0.4031 -4.6944 8.4739 -5.5291 -2.9448 -12.0289 -0.4031 -4.6944 7.0375 74.1773 25.6495 -26.6031 21.9519 -34.9781 -13.8449 3.1979 -8.4557 26.4369 -1647.9418 -1038.6720 -266.8982 -212.6634 -46.4065 -132.1316 -61.7102 -11.6481 -2.8679 -530.2981 -281.5850 -257.7948 6.0236 30.1925 21.7282 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF147 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1135096 RMSD=2.441e-09 Dipole=2.898532,1.2739373,1.5762168 Quadrupole=-2.9696272,-3.4619506,6.4315778,-4.9607788,8.2004805,0.0483392 PG=C01 [X(B1F3H14O7)] 0 0.9039673812 2.1303697429 0.2958496269 0 1.7388054279 1.7264178519 0.7161574598 0 1.0174175284 2.1441777041 -0.7251456296 0 3.3081851883 1.3993902743 2.1296954456 0 1.1025987495 -0.8789999337 2.6058995642 0 0.9980798407 -0.8820031161 3.5656120809 0 -0.7947683242 0.3588870022 0.981716127 0 0.1539652694 1.4593864162 0.5258486899 0 0.9406768809 -1.8043779741 2.3075671109 0 -0.2122263018 -0.0952725653 1.628122658 0 2.8603352134 0.8900449195 1.4420361296 0 2.3305097631 0.2104523856 1.9175772817 0 0.3446370005 -3.3004116724 1.5765629551 0 0.9507575557 -3.6231918461 0.8977567826 0 -0.3940916127 -2.9006771273 1.085644352 0 1.1226409684 2.206792156 -2.2521973155 0 0.2352713405 1.9514650746 -2.6077000967 0 1.7277518983 1.5148917157 -2.5497234568 0 -1.3564842756 1.4899980269 -3.1143011613 0 -1.9255296863 2.2637168469 -3.2147288669 0 -1.7170317873 1.0074984895 -2.3493744518 0 -1.1951957787 -0.5234215361 -0.0853872385 0 -0.1274800704 -0.8347245314 -0.9668652315 0 -1.7133266587 -1.7598177067 0.4184379847 0 -2.2244392799 0.114005826 -0.8421499962