Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF2 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 16 16 36 36 224 (5D, 7F) 6-311+G(d,p) 42 42 C1[X(BF3H8O4)] C1[X(BF3H8O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 131.80380959999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.3803,-.7341,.3258;1.6216,-1.1046,.7835;.2088,-1.0289,-1.0173;-.6529,-1.2466,1.0815;.3145,.8113,.4881;1.1927,1.2544,.3344;-.4391,1.2634,-.034;-2.3288,-1.1686,-1.2366;-1.6515,1.7499,-.8132;-2.2437,.9593,-.8039;2.7679,1.7074,.1774;3.107,1.9825,1.0333;-1.4496,1.9149,-1.7371;3.1852,.8578,.0008;-2.9192,-.6302,-.7004;-2.6921,-.8952,.1977; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5067540/Gau-129108.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5067540/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF2/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 4H2O-BF3/ CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 15 2 3 4 5 6 7 11 9 15 10 13 15 12 14 16 1.3739 1.3858 1.3788 1.5552 0.9956 1.0223 1.6466 1.5211 0.9623 0.9879 0.96 1.7302 0.9608 0.9629 0.9636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 10 6 6 12 8 8 10 1 1 1 1 1 1 5 5 5 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 10 13 13 12 14 14 10 16 16 112.1666 113.2161 105.746 111.066 107.8945 106.2885 112.8858 114.6681 111.9977 102.5318 112.353 105.8221 109.3575 100.9117 105.255 103.9551 102.7617 102.5005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 5 5 9 5 5 9 6 7 10 6 7 10 11 9 15 11 9 15 2 16 1 2 16 1 -1 -1 -1 -2 -2 -2 168.9432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.4472 166.0399 181.6828 182.083 181.9611 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 13 13 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 15 6 7 6 7 6 7 10 13 10 13 12 14 12 14 8 16 8 16 34.4695 164.3565 -85.7277 44.1592 155.0724 -75.0407 26.8334 -84.9932 156.815 44.9884 -107.3377 1.5026 121.5239 -129.6357 -66.2213 38.8539 48.6161 153.6913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 232 A 224 A 352 232 454.8000086083 16 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= 224 RedAO= T EigKep= 2.85D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Berny optimization. local minimum Step number 35 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00154 0.00288 0.00625 0.00967 0.01459 0.01796 0.02224 0.02559 0.02654 0.03166 0.03502 0.03970 0.05454 0.06734 0.07048 0.07549 0.07848 0.08954 0.09857 0.10273 0.12147 0.13214 0.14154 0.16414 0.17960 0.21622 0.25417 0.27538 0.35748 0.39307 0.41501 0.47763 0.49364 0.49912 0.51351 0.54688 0.54909 0.55152 0.55608 0.56330 0.95548 -3.31523887e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.62820 2.65794 2.59273 2.94460 1.87479 1.91629 3.19011 2.95929 1.83714 1.86987 1.81783 3.25364 1.81865 1.83192 1.82001 1.94224 2.00040 1.83203 1.93634 1.87217 1.87174 1.94833 2.00894 1.96948 1.82731 2.11186 1.86494 2.16166 1.65985 1.86173 1.74242 1.83437 2.02277 2.77387 2.99241 2.86565 3.13473 3.11027 3.19242 0.52752 2.80192 -1.54000 0.73440 2.66211 -1.34667 0.13429 -1.95216 2.40598 0.31954 -2.18638 -0.28558 1.85673 -2.52565 -0.47637 1.42877 1.72138 -2.65666 -0.00002 0.00002 -0.00002 0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00007 -0.00000 0.00016 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00003 -0.00004 -0.00004 -0.00011 -0.00005 0.00022 0.00025 0.00001 -0.00009 -0.00005 -0.00000 -0.00008 0.00005 0.00015 -0.00009 0.00002 -0.00006 0.00002 -0.00001 -0.00012 0.00021 0.00000 0.00023 0.00002 0.00021 -0.00000 -0.00037 -0.00076 -0.00062 -0.00100 0.00011 0.00002 0.00036 0.00027 0.00043 0.00047 0.00089 0.00093 -0.00005 0.00002 -0.00005 0.00011 -0.00000 0.00001 0.00001 -0.00010 0.00000 -0.00000 -0.00000 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00003 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00006 0.00014 0.00002 -0.00020 0.00013 -0.00004 -0.00001 -0.00003 -0.00016 0.00006 -0.00010 0.00006 0.00003 -0.00017 -0.00004 -0.00005 -0.00011 -0.00001 -0.00007 -0.00001 -0.00007 -0.00004 -0.00012 -0.00004 -0.00013 -0.00026 -0.00022 -0.00021 -0.00017 -0.00011 -0.00019 0.00006 -0.00002 -0.00002 -0.00005 -0.00005 0.00027 0.00001 0.00001 -0.00001 -0.00010 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00004 0.00007 -0.00002 0.00005 -0.00001 -0.00007 -0.00008 -0.00013 -0.00006 0.00016 0.00039 0.00003 -0.00030 0.00008 -0.00004 -0.00009 0.00002 -0.00002 -0.00003 -0.00008 0.00000 0.00005 -0.00018 -0.00016 0.00016 -0.00011 0.00022 -0.00005 0.00020 -0.00007 -0.00041 -0.00088 -0.00066 -0.00113 -0.00015 -0.00020 0.00015 0.00010 0.00031 0.00028 0.00094 0.00091 2.62819 2.65789 2.59268 2.94487 1.87480 1.91630 3.19009 2.95919 1.83714 1.86988 1.81784 3.25364 1.81866 1.83193 1.82002 1.94220 2.00047 1.83200 1.93639 1.87217 1.87167 1.94825 2.00881 1.96943 1.82747 2.11225 1.86497 2.16137 1.65993 1.86169 1.74233 1.83439 2.02275 2.77384 2.99233 2.86565 3.13478 3.11009 3.19226 0.52768 2.80181 -1.53977 0.73436 2.66231 -1.34674 0.13387 -1.95304 2.40533 0.31841 -2.18653 -0.28578 1.85688 -2.52556 -0.47606 1.42905 1.72232 -2.65576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.000916 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.657847e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 6 7 8 9 9 10 11 11 15 2 3 4 5 6 7 11 9 15 10 13 15 12 14 16 1.3908 1.4065 1.372 1.5582 0.9921 1.0141 1.6881 1.566 0.9722 0.9895 0.962 1.7218 0.9624 0.9694 0.9631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 10 6 6 12 8 8 10 1 1 1 1 1 1 5 5 5 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 10 13 13 12 14 14 10 16 16 111.2823 114.6143 104.9674 110.9441 107.2676 107.2429 111.6311 115.1038 112.8429 104.6973 121.0006 106.8531 123.8542 95.1023 106.669 99.8336 105.1019 115.8963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 5 5 9 5 5 6 7 10 6 7 11 9 15 11 9 2 16 1 2 16 -1 -1 -1 -2 -2 158.9313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.4522 164.1898 179.6066 178.2054 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 13 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 6 7 6 7 6 7 10 13 10 13 12 14 12 14 8 16 8 30.2247 160.5383 -88.2353 42.0783 152.5278 -77.1587 7.694 -111.8505 137.8527 18.3082 -125.2702 -16.3623 106.383 -144.7091 -27.294 81.8624 98.628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0148579546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.3803,-.7341,.3258;1.6216,-1.1046,.7835;.2088,-1.0288,-1.0173;-.6529,-1.2466,1.0815;.3145,.8113,.4881;1.1927,1.2544,.3344;-.4391,1.2634,-.034;-2.3288,-1.1686,-1.2366;-1.6515,1.7499,-.8132;-2.2437,.9593,-.8039;2.7679,1.7074,.1774;3.107,1.9825,1.0333;-1.4496,1.9149,-1.7371;3.1852,.8578,.0008;-2.9192,-.6302,-.7004;-2.6921,-.8952,.1977; 0.000000 1.373930 0.000000 1.385773 2.290148 0.000000 1.378790 2.298317 2.279253 0.000000 1.555217 2.337969 2.379809 2.350024 0.000000 2.148052 2.439339 2.829916 3.196726 0.995569 0.000000 2.188804 3.243818 2.577058 2.755002 1.022283 1.672919 0.000000 3.157349 4.437383 2.550859 2.861504 3.725818 4.554114 3.306356 0.000000 3.405271 4.627222 3.350235 3.683222 2.537718 3.106818 1.521122 3.025883 0.000000 3.320973 4.660462 3.164302 3.309253 2.869810 3.632038 1.985388 2.173125 0.987855 0.000000 3.418178 3.096573 3.932403 4.609269 2.630360 1.646587 3.244544 6.020606 4.529347 5.161317 0.000000 3.913524 3.434978 4.655445 4.956426 3.076858 2.164083 3.772450 6.680584 5.109566 5.749138 0.960833 0.000000 3.823775 4.990311 3.454563 4.309777 3.046629 3.421901 2.084744 3.245252 0.960007 1.553901 4.636418 5.333188 0.000000 3.241524 2.628390 3.668107 4.508574 2.912118 2.058813 3.647133 6.003468 4.985252 5.489159 0.962912 1.528812 5.061572 0.000000 3.456920 4.800607 3.169169 2.948088 3.734622 4.640066 3.190718 0.962285 2.699014 1.730160 6.211161 6.793184 3.116396 6.322148 0.000000 3.079294 4.358373 3.147966 2.250129 3.469375 4.442023 3.128830 1.504679 3.016893 2.154894 6.048694 6.527631 3.631012 6.136386 0.963551 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.303,-.8554,-.0036;-1.5184,-1.4961,-.0111;.2054,-.7136,1.2778;.6234,-1.4374,-.8427;-.5723,.5673,-.571;-1.4658,.9238,-.3143;.1741,1.244,-.3979;2.7094,-.4665,.8585;1.4083,2.0866,-.1137;2.1256,1.4087,-.0718;-3.028,1.2043,.1241;-3.5888,1.1681,-.6552;1.3808,2.4926,.7558;-3.2262,.4008,.6164;3.0564,-.0432,.067;2.6978,-.5894,-.6411; 1.9259970 1.0398237 0.7867941 -24.64208 -24.64184 -24.64161 -19.18658 -19.18015 -19.16086 -19.15518 -6.86327 -1.20557 -1.16128 -1.15816 -1.08730 -1.07208 -1.05484 -1.04065 -0.61103 -0.59379 -0.59103 -0.57211 -0.55897 -0.53098 -0.50787 -0.50034 -0.46142 -0.44924 -0.43116 -0.42336 -0.41123 -0.40851 -0.39433 -0.38637 -0.37721 -0.36832 -0.36773 -0.35765 -0.34455 -0.02700 -0.00769 0.02750 0.03761 0.05734 0.07874 0.08096 0.09984 0.11083 0.12560 0.13084 0.14017 0.14417 0.14975 0.15175 0.16779 0.17350 0.18574 0.19395 0.21492 0.21676 0.23015 0.23693 0.24488 0.25689 0.25837 0.26858 0.28009 0.28617 0.29535 0.30349 0.30972 0.32291 0.32840 0.34953 0.36549 0.37703 0.37875 0.39395 0.41536 0.42977 0.44768 0.45571 0.47768 0.48776 0.50108 0.51864 0.52218 0.53293 0.53950 0.55758 0.57880 0.59458 0.62870 0.64702 0.74809 0.89144 0.89932 0.91961 0.93118 0.95349 0.96283 0.97474 0.99098 0.99601 1.00880 1.04366 1.05360 1.09621 1.14207 1.22014 1.22687 1.23750 1.25781 1.28394 1.30383 1.31539 1.34079 1.34710 1.36414 1.37080 1.37659 1.38981 1.40181 1.41376 1.43007 1.44501 1.45059 1.47248 1.48864 1.49582 1.53153 1.55404 1.57047 1.60045 1.64499 1.65068 1.66772 1.73976 1.77131 1.87291 1.92953 1.93879 1.96170 1.97635 1.99700 2.04677 2.06387 2.08046 2.09348 2.22720 2.24898 2.28514 2.33157 2.36148 2.38360 2.52737 2.59068 2.59388 2.61644 2.62449 2.72235 2.78565 2.79817 3.05459 3.08010 3.09342 3.11761 3.12849 3.15477 3.20275 3.24617 3.27188 3.28497 3.31378 3.41720 3.59190 3.64601 3.68964 3.74181 3.77834 3.80065 3.80447 3.80803 3.82640 3.83052 3.84614 3.85777 3.88108 3.89641 3.90358 3.97945 3.99294 4.09642 4.27712 4.29177 4.38800 4.64068 4.65412 4.94225 4.96488 4.99718 5.05170 5.32774 5.33997 5.38312 5.46909 5.56378 5.57328 5.62177 5.74012 6.30039 6.30497 6.34855 6.36810 6.40898 6.43690 6.44236 6.59041 6.61951 14.56082 49.82338 49.85952 49.88548 49.93314 66.82856 66.84127 66.84651 1-A. -2.2518 3.0355 0.6286 3.8314 -36.9757 -51.1591 -47.2518 -3.5476 4.9155 1.5198 8.1532 -6.0302 -2.1229 -3.5476 4.9155 1.5198 -76.2254 2.1013 1.0696 9.3326 -1.6235 -5.9043 0.9056 3.5430 10.2246 12.0758 -887.7332 -468.8626 -135.5766 -36.0482 44.8803 4.2233 22.1063 4.8000 5.2097 -253.9936 -147.7562 -95.0022 -17.3951 29.2541 -1.7316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.3703,-.6365,.5047;1.6832,-.9418,.8473;.0799,-1.0372,-.8119;-.5736,-1.1096,1.3808;.2962,.9195,.5417;1.168,1.3328,.3106;-.4798,1.3255,.0304;-1.7815,-1.1398,-1.0845;-1.7982,1.7574,-.696;-2.2732,.909,-.8794;2.829,1.4567,.0357;3.4208,2.0007,.5647;-1.7703,2.246,-1.5241;3.0228,.5341,.2618;-2.6739,-.7541,-1.0743;-3.1185,-1.17,-.328; 0.000000 1.390785 0.000000 1.406522 2.309248 0.000000 1.372015 2.325135 2.289181 0.000000 1.558217 2.341311 2.389032 2.361760 0.000000 2.133546 2.393141 2.839109 3.184918 0.992095 0.000000 2.190230 3.238281 2.570004 2.786048 1.014055 1.671425 0.000000 2.722021 3.971857 1.884101 2.745494 3.346955 4.093864 3.002570 0.000000 3.445955 4.667675 3.368968 3.745927 2.572945 3.160942 1.565988 2.923155 0.000000 3.360426 4.696819 3.054364 3.474418 2.936197 3.665730 2.053701 2.116904 0.989493 0.000000 3.262848 2.779179 3.807200 4.469068 2.638109 1.688132 3.311341 5.408619 4.694266 5.212448 0.000000 4.032892 3.428912 4.720757 5.127948 3.306533 2.363490 3.994519 6.296631 5.374628 5.974920 0.962386 0.000000 4.124016 5.264289 3.835363 4.596831 3.208976 3.582438 2.220231 3.414293 0.961956 1.567283 4.920320 5.601026 0.000000 2.909468 2.077387 3.504600 4.109545 2.767930 2.020055 3.598314 5.262708 5.065112 5.430520 0.969409 1.549566 5.393890 0.000000 3.431380 4.765737 2.780705 3.250407 3.772765 4.586198 3.218618 0.972173 2.686569 1.721751 6.033326 6.886314 3.165407 5.991401 0.000000 3.626263 4.948724 3.237510 3.065946 4.096603 5.004542 3.649483 1.536420 3.232333 2.310942 6.511803 7.322093 3.862302 6.400555 0.963109 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.3769,-.7984,-.1199;-1.6762,-1.2703,.0327;.2925,-.7372,1.1156;.3712,-1.4749,-1.05;-.5376,.6645,-.6318;-1.3719,1.0809,-.2931;.2765,1.256,-.5066;2.157,-.6429,.8621;1.6605,1.9714,-.3478;2.2827,1.255,-.0673;-2.9087,1.194,.3963;-3.687,1.505,-.0768;1.7743,2.6982,.2719;-3.0198,.2385,.5164;2.953,-.2319,.4844;3.2482,-.8403,-.2013; 1.9644277 1.0267442 0.8049666 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 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= 224 RedAO= T EigKep= 2.55D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 -8.85929474e-01 1.19424685e+00 2.47328617e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 5 9 9 9 8 1 1 1 8 1 8 1 1 1 8 1 0.000279220 0.001088483 0.001612863 0.008589371 0.000675883 0.001987925 -0.002876175 0.000170316 -0.007846531 -0.008135930 -0.001598137 0.003599320 -0.000146764 0.003185978 0.000003522 -0.001935454 -0.001321688 0.000355221 0.002425269 -0.001691093 0.001066647 0.002588402 -0.002637401 -0.002443927 -0.000420667 0.001179746 0.001678044 -0.001862002 -0.000661987 -0.001085765 -0.001956290 0.001116995 -0.001295520 0.002057417 0.001661219 0.002598076 -0.000213748 0.001487582 -0.003092954 0.001787066 -0.003563790 -0.000740834 -0.001423962 0.003049058 -0.000618625 0.001244247 -0.002141167 0.004222536 0.008589371 0.002786960 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -630.588024717602 -630.588025088832 -0.000000371230 -630.588025088958 -0.000000000126 -630.588025093607 -0.000000004650 -630.588025093736 -0.000000000129 -630.588025093740 -0.000000000003 -630.588025094 6 6.287115967771e+02 -2.409159009040e+03 6.941234284884e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11737.600S Fri Apr 21 08:56:40 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.843562 -0.347000 -0.338401 -0.382991 -0.877786 0.507226 0.540617 0.264927 -0.676259 0.410552 -0.555818 0.284853 0.273841 0.296492 -0.513749 0.269933 0.00000 -24.65311 -24.65278 -24.64340 -19.18842 -19.17362 -19.15634 -19.14836 -6.87451 -1.21040 -1.16915 -1.16307 -1.08725 -1.06123 -1.04848 -1.03271 -0.61933 -0.59696 -0.58212 -0.57001 -0.55847 -0.53409 -0.51113 -0.50502 -0.45631 -0.44456 -0.42927 -0.42517 -0.41418 -0.40896 -0.39565 -0.39196 -0.37596 -0.37452 -0.36655 -0.35416 -0.34157 -0.01975 -0.00192 0.02692 0.04528 0.05364 0.07332 0.08831 0.10884 0.11527 0.12545 0.13369 0.14269 0.14721 0.15711 0.16378 0.17117 0.17299 0.18535 0.19732 0.21113 0.21538 0.22854 0.23244 0.24129 0.24963 0.26179 0.27094 0.28363 0.28803 0.29986 0.30590 0.30952 0.32515 0.34324 0.34649 0.35313 0.36731 0.38001 0.38527 0.40421 0.43066 0.45760 0.46295 0.48036 0.48444 0.49907 0.50029 0.52950 0.54174 0.54906 0.55923 0.58018 0.59857 0.62012 0.64940 0.75250 0.88788 0.90571 0.92977 0.94326 0.95320 0.97699 0.98114 0.99458 1.00557 1.02330 1.05829 1.06304 1.07960 1.12678 1.22128 1.22994 1.23385 1.26033 1.27925 1.28442 1.29628 1.32425 1.35029 1.35947 1.37385 1.38060 1.38643 1.39997 1.41562 1.42001 1.44049 1.45619 1.47500 1.48193 1.50310 1.52228 1.55293 1.56537 1.58107 1.62581 1.68680 1.71010 1.71894 1.78472 1.87592 1.93228 1.95235 1.96172 1.99041 2.00639 2.02670 2.06167 2.08931 2.16556 2.20999 2.24951 2.26153 2.31898 2.35107 2.37726 2.47050 2.49880 2.55916 2.58492 2.65378 2.69235 2.73796 2.78094 3.06359 3.07272 3.10174 3.11398 3.15331 3.17431 3.21812 3.25135 3.27518 3.28497 3.30258 3.40643 3.62873 3.64984 3.69878 3.71038 3.77167 3.78771 3.80136 3.81309 3.82230 3.83369 3.85522 3.86871 3.87605 3.88610 3.89639 3.96675 3.98509 4.07888 4.24985 4.27505 4.36689 4.63010 4.64657 4.93765 4.95598 4.98198 5.03862 5.32444 5.33900 5.36189 5.42962 5.57961 5.59857 5.62665 5.70608 6.29556 6.30467 6.35421 6.36549 6.41427 6.43365 6.47607 6.58384 6.62454 14.53335 49.82530 49.84608 49.87651 49.92163 66.82148 66.82770 66.83878 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.865975 -0.389905 -0.364458 -0.332497 -0.822301 0.481965 0.544963 0.295414 -0.674327 0.407787 -0.572063 0.288683 0.275633 0.297297 -0.569384 0.267216 -0.00000 -5.47244691e-01 1.36473861e+00 -2.27262315e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3910 3.4688 -0.0058 3.7373 -33.1170 -44.4511 -52.8929 -5.0944 1.1292 0.4369 10.3700 -0.9641 -9.4058 -5.0944 1.1292 0.4369 -56.0159 18.2636 1.3390 9.5781 8.1954 -16.4651 -1.4194 -1.8036 8.1171 12.7538 -740.9532 -383.4963 -157.3403 -94.3596 -24.1470 11.1701 14.3409 2.0245 2.0802 -191.6688 -202.0755 -107.7302 -2.1243 27.3862 3.0318 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.5880251 6.362E-9 1.279E-5 5.6079826,-0.1735022,-5.4344804,5.3676566,3.1226848,-0.7180487 C01 [X(B1F3H8O4)] 0.4468331 1.3687417 -0.2981268 0.000005972 -0.000049961 0.000039439 -0.000012781 0.000005013 -0.000009256 -0.000001607 -0.000001614 -0.000015532 0.000007898 0.000011875 -0.000014721 -0.000004397 0.000037191 0.000003249 -0.000002875 0.000003501 0.000003985 -0.000010104 0.000001272 -0.000001585 0.000005250 -0.000000525 -0.000000304 0.000020956 0.000001879 0.000001501 0.000005511 0.000001800 -0.000002226 -0.000001825 -0.000013056 -0.000011252 -0.000005153 0.000003451 0.000010099 -0.000011522 0.000003062 -0.000003504 0.000009677 0.000001145 0.000002493 -0.000003653 -0.000001194 -0.000004483 -0.000001346 -0.000003839 0.000002098 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.3703,-.6365,.5047;1.6832,-.9418,.8473;.0799,-1.0372,-.8119;-.5736,-1.1096,1.3808;.2962,.9195,.5417;1.168,1.3328,.3106;-.4798,1.3255,.0304;-1.7815,-1.1398,-1.0845;-1.7982,1.7574,-.696;-2.2732,.909,-.8794;2.829,1.4567,.0357;3.4208,2.0007,.5647;-1.7703,2.246,-1.5241;3.0228,.5341,.2618;-2.6739,-.7541,-1.0743;-3.1185,-1.17,-.328; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF2 gas EM64L-G16RevC.01 42 C1[X(BF3H8O4)] 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.3703,-.6365,.5047;1.6832,-.9418,.8473;.0799,-1.0372,-.8119;-.5736,-1.1096,1.3808;.2962,.9195,.5417;1.168,1.3328,.3106;-.4798,1.3255,.0304;-1.7815,-1.1398,-1.0845;-1.7982,1.7574,-.696;-2.2732,.909,-.8794;2.829,1.4567,.0357;3.4208,2.0007,.5647;-1.7703,2.246,-1.5241;3.0228,.5341,.2618;-2.6739,-.7541,-1.0743;-3.1185,-1.17,-.328; Optimization 4H2O-BF3/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 6 7 8 9 9 10 11 11 15 2 3 4 5 6 7 11 9 15 10 13 15 12 14 16 1.3908 1.4065 1.372 1.5582 0.9921 1.0141 1.6881 1.566 0.9722 0.9895 0.962 1.7218 0.9624 0.9694 0.9631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 10 6 6 12 8 8 10 1 1 1 1 1 1 5 5 5 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 10 13 13 12 14 14 10 16 16 111.2823 114.6143 104.9674 110.9441 107.2676 107.2429 111.6311 115.1038 112.8429 104.6973 121.0006 106.8531 123.8542 95.1023 106.669 99.8336 105.1019 115.8963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 5 5 9 5 5 9 6 7 10 6 7 10 11 9 15 11 9 15 2 16 1 2 16 1 -1 -1 -1 -2 -2 -2 158.9313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.4522 164.1898 179.6066 178.2054 182.9123 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 13 13 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 15 6 7 6 7 6 7 10 13 10 13 12 14 12 14 8 16 8 16 30.2247 160.5383 -88.2353 42.0783 152.5278 -77.1587 7.694 -111.8505 137.8527 18.3082 -125.2702 -16.3623 106.383 -144.7091 -27.294 81.8624 98.628 -152.2156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00134 0.00279 0.00479 0.00609 0.01005 0.01228 0.01538 0.01594 0.01824 0.02156 0.02397 0.02719 0.02829 0.02943 0.03485 0.03934 0.04744 0.05548 0.06799 0.07874 0.08655 0.09199 0.10903 0.11540 0.12401 0.15949 0.18841 0.23549 0.29308 0.32137 0.37325 0.39634 0.41587 0.44774 0.46599 0.49444 0.50971 0.53721 0.54008 0.54045 0.90680 Angle between quadratic step and forces= 75.82 degrees. 1 2 0.00100789 0.00000093 0.00000079 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.62820 2.65794 2.59273 2.94460 1.87479 1.91629 3.19011 2.95929 1.83714 1.86987 1.81783 3.25364 1.81865 1.83192 1.82001 1.94224 2.00040 1.83203 1.93634 1.87217 1.87174 1.94833 2.00894 1.96948 1.82731 2.11186 1.86494 2.16166 1.65985 1.86173 1.74242 1.83437 2.02277 2.77387 2.99241 2.86565 3.13473 3.11027 3.19242 0.52752 2.80192 -1.54000 0.73440 2.66211 -1.34667 0.13429 -1.95216 2.40598 0.31954 -2.18638 -0.28558 1.85673 -2.52565 -0.47637 1.42877 1.72138 -2.65666 -0.00002 0.00002 -0.00002 0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00007 -0.00010 0.00034 -0.00000 -0.00004 0.00021 0.00000 0.00001 -0.00001 -0.00001 0.00016 0.00002 -0.00001 0.00001 -0.00004 0.00016 -0.00004 0.00005 -0.00007 -0.00009 -0.00023 -0.00005 -0.00005 0.00014 0.00137 0.00013 -0.00133 0.00037 -0.00012 -0.00013 -0.00007 -0.00025 0.00006 -0.00021 0.00003 0.00027 -0.00025 -0.00026 0.00099 0.00066 0.00109 0.00076 0.00111 0.00078 -0.00122 -0.00242 -0.00162 -0.00282 -0.00006 -0.00022 0.00009 -0.00007 0.00029 0.00007 0.00217 0.00196 -0.00013 0.00007 -0.00010 0.00034 -0.00000 -0.00004 0.00021 0.00000 0.00001 -0.00001 -0.00001 0.00016 0.00002 -0.00001 0.00001 -0.00004 0.00016 -0.00004 0.00005 -0.00007 -0.00009 -0.00023 -0.00005 -0.00005 0.00014 0.00137 0.00013 -0.00133 0.00037 -0.00012 -0.00013 -0.00007 -0.00025 0.00006 -0.00021 0.00003 0.00027 -0.00025 -0.00026 0.00099 0.00066 0.00109 0.00076 0.00111 0.00078 -0.00122 -0.00242 -0.00162 -0.00282 -0.00006 -0.00022 0.00009 -0.00007 0.00029 0.00007 0.00217 0.00196 2.62807 2.65801 2.59264 2.94494 1.87478 1.91624 3.19032 2.95929 1.83715 1.86986 1.81782 3.25380 1.81867 1.83190 1.82003 1.94220 2.00056 1.83199 1.93639 1.87210 1.87165 1.94810 2.00889 1.96943 1.82745 2.11323 1.86506 2.16033 1.66021 1.86161 1.74229 1.83431 2.02252 2.77393 2.99219 2.86568 3.13499 3.11002 3.19216 0.52851 2.80258 -1.53891 0.73516 2.66322 -1.34589 0.13307 -1.95458 2.40437 0.31672 -2.18644 -0.28580 1.85682 -2.52572 -0.47608 1.42884 1.72355 -2.65471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.003401 0.001008 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.857061e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 455.7507278817 16 16 16 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) -0.0147692012 0.000000 1.390785 0.000000 1.406522 2.309248 0.000000 1.372015 2.325135 2.289181 0.000000 1.558217 2.341311 2.389032 2.361760 0.000000 2.133546 2.393141 2.839109 3.184918 0.992095 0.000000 2.190230 3.238281 2.570004 2.786048 1.014055 1.671425 0.000000 2.722021 3.971857 1.884101 2.745494 3.346955 4.093864 3.002570 0.000000 3.445955 4.667675 3.368968 3.745927 2.572945 3.160942 1.565988 2.923155 0.000000 3.360426 4.696819 3.054364 3.474418 2.936197 3.665730 2.053701 2.116904 0.989493 0.000000 3.262848 2.779179 3.807200 4.469068 2.638109 1.688132 3.311341 5.408619 4.694266 5.212448 0.000000 4.032892 3.428912 4.720757 5.127948 3.306533 2.363490 3.994519 6.296631 5.374628 5.974920 0.962386 0.000000 4.124016 5.264289 3.835363 4.596831 3.208976 3.582438 2.220231 3.414293 0.961956 1.567283 4.920320 5.601026 0.000000 2.909468 2.077387 3.504600 4.109545 2.767930 2.020055 3.598314 5.262708 5.065112 5.430520 0.969409 1.549566 5.393890 0.000000 3.431380 4.765737 2.780705 3.250407 3.772765 4.586198 3.218618 0.972173 2.686569 1.721751 6.033326 6.886314 3.165407 5.991401 0.000000 3.626263 4.948724 3.237510 3.065946 4.096603 5.004542 3.649483 1.536420 3.232333 2.310942 6.511803 7.322093 3.862302 6.400555 0.963109 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.3769,-.7984,-.1199;-1.6762,-1.2703,.0327;.2925,-.7372,1.1156;.3712,-1.4749,-1.05;-.5376,.6645,-.6318;-1.3719,1.0809,-.2931;.2765,1.256,-.5066;2.157,-.6429,.8621;1.6605,1.9714,-.3478;2.2827,1.255,-.0673;-2.9087,1.194,.3963;-3.687,1.505,-.0768;1.7743,2.6982,.2719;-3.0198,.2385,.5164;2.953,-.2319,.4844;3.2482,-.8403,-.2013; 1.9644277 1.0267442 0.8049666 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= 224 RedAO= T EigKep= 2.55D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.588025093746 -630.588025094 1 6.287115942710e+02 -2.409158992140e+03 6.941234140952e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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. 4979 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=323866055. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.33D-14 1.96D-09 XBig12= 2.34D+01 9.21D-01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.33D-14 1.96D-09 XBig12= 2.10D+00 2.33D-01. 48 vectors produced by pass 2 Test12= 1.33D-14 1.96D-09 XBig12= 2.45D-02 1.96D-02. 48 vectors produced by pass 3 Test12= 1.33D-14 1.96D-09 XBig12= 8.54D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 1.33D-14 1.96D-09 XBig12= 1.68D-07 4.71D-05. 35 vectors produced by pass 5 Test12= 1.33D-14 1.96D-09 XBig12= 1.56D-10 1.24D-06. 4 vectors produced by pass 6 Test12= 1.33D-14 1.96D-09 XBig12= 1.14D-13 4.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 279 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.773 -1.303 48.197 -0.533 0.291 40.864 61.118 -1.199 56.819 -0.883 1.202 51.499 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2660.400S Fri Apr 21 09:12:53 2023 -24.65311 -24.65278 -24.64340 -19.18842 -19.17362 -19.15634 -19.14836 -6.87451 -1.21040 -1.16915 -1.16307 -1.08725 -1.06123 -1.04848 -1.03271 -0.61933 -0.59696 -0.58212 -0.57001 -0.55847 -0.53409 -0.51113 -0.50502 -0.45631 -0.44456 -0.42927 -0.42517 -0.41418 -0.40896 -0.39565 -0.39196 -0.37596 -0.37452 -0.36655 -0.35416 -0.34157 -0.01975 -0.00192 0.02692 0.04528 0.05364 0.07332 0.08831 0.10884 0.11527 0.12545 0.13369 0.14269 0.14721 0.15711 0.16378 0.17117 0.17299 0.18535 0.19732 0.21113 0.21538 0.22854 0.23244 0.24129 0.24963 0.26179 0.27094 0.28363 0.28803 0.29986 0.30590 0.30952 0.32515 0.34324 0.34649 0.35313 0.36731 0.38001 0.38527 0.40421 0.43066 0.45760 0.46295 0.48036 0.48444 0.49907 0.50029 0.52950 0.54174 0.54906 0.55923 0.58018 0.59857 0.62012 0.64940 0.75250 0.88788 0.90571 0.92977 0.94326 0.95320 0.97699 0.98114 0.99458 1.00557 1.02330 1.05829 1.06304 1.07960 1.12678 1.22128 1.22994 1.23385 1.26033 1.27925 1.28442 1.29628 1.32425 1.35029 1.35947 1.37385 1.38060 1.38643 1.39997 1.41562 1.42001 1.44049 1.45619 1.47500 1.48193 1.50310 1.52228 1.55293 1.56537 1.58107 1.62581 1.68680 1.71010 1.71894 1.78472 1.87592 1.93228 1.95235 1.96172 1.99041 2.00639 2.02670 2.06167 2.08931 2.16556 2.20999 2.24951 2.26153 2.31898 2.35107 2.37726 2.47050 2.49880 2.55916 2.58492 2.65378 2.69235 2.73796 2.78094 3.06359 3.07272 3.10174 3.11398 3.15331 3.17431 3.21812 3.25135 3.27518 3.28497 3.30258 3.40643 3.62873 3.64984 3.69878 3.71038 3.77167 3.78771 3.80136 3.81309 3.82230 3.83369 3.85522 3.86871 3.87605 3.88610 3.89639 3.96675 3.98509 4.07888 4.24985 4.27505 4.36689 4.63010 4.64657 4.93765 4.95598 4.98198 5.03862 5.32444 5.33900 5.36189 5.42962 5.57961 5.59857 5.62665 5.70608 6.29556 6.30467 6.35421 6.36549 6.41427 6.43365 6.47607 6.58384 6.62454 14.53335 49.82530 49.84608 49.87651 49.92163 66.82148 66.82770 66.83878 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.865975 -0.389905 -0.364458 -0.332497 -0.822301 0.481965 0.544962 0.295414 -0.674327 0.407787 -0.572063 0.288684 0.275633 0.297297 -0.569384 0.267216 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 11 15 B F F F O O O O 0.865975 -0.389905 -0.364458 -0.332497 0.204627 0.009094 0.013918 -0.006754 0.00000 -5.47244951e-01 1.36473831e+00 -2.27251952e-03 5.57734236e+01 -1.30272567e+00 4.81968144e+01 -5.32670247e-01 2.91015316e-01 4.08637882e+01 -3.1108 0.0007 0.0009 0.0010 0.7200 3.1690 26.1220 39.6164 67.9053 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1204 39.6151 67.9052 90.1291 136.4792 167.0806 217.8715 221.7158 233.3225 244.2234 274.9716 298.8300 318.1830 359.1958 378.2082 400.2663 481.7354 484.3966 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15 0.119218e+01 0.076341 0.175782 16 0.116948e+01 0.067994 0.156563 17 0.110842e+01 0.044703 0.102933 18 0.110689e+01 0.044103 0.101551 19 0.110158e+01 0.042014 0.096741 20 0.107804e+01 0.032636 0.075147 21 0.107105e+01 0.029808 0.068636 0.100000e+01 0.000000 0.000000 0.651424e+08 7.813864 17.992086 0.681130e+06 5.833230 13.431508 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3910 3.4688 -0.0058 3.7373 -33.1170 -44.4512 -52.8929 -5.0944 1.1292 0.4369 10.3700 -0.9641 -9.4058 -5.0944 1.1292 0.4369 -56.0159 18.2636 1.3390 9.5781 8.1954 -16.4651 -1.4194 -1.8036 8.1171 12.7538 -740.9532 -383.4963 -157.3403 -94.3596 -24.1470 11.1701 14.3409 2.0245 2.0802 -191.6688 -202.0755 -107.7302 -2.1243 27.3862 3.0318 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.5880251 1.882E-9 1.279E-5 0.1135076 0.1268649 -630.4611602 -630.460216 -630.5146407 5.6079831,-0.1735036,-5.4344795,5.3676561,3.1226868,-0.7180487 C01 [X(B1F3H8O4)] 0.4468334 1.3687415 -0.2981267 1.9520861 0.1023663 0.0302039 0.0740747 1.9199001 -0.0864342 0.139714 -0.0231092 1.8002457 -1.079344 0.0716281 -0.1509503 0.0874112 -0.5732423 0.074289 -0.1489951 0.0587952 -0.4844188 -0.6849352 -0.0505634 -0.1580208 -0.0743474 -0.56607 -0.1580179 -0.2131145 -0.1998967 -0.925735 -0.7447396 -0.1838141 0.227927 -0.1521812 -0.5628092 0.1558837 0.2098011 0.1637951 -0.7043746 -1.216435 0.0655226 -0.1836521 0.0334363 -1.0816462 0.0833233 -0.2060915 0.0572699 -0.5769447 1.0390515 0.2326039 -0.0438326 0.2146207 0.3209852 0.0160595 -0.0832077 0.0079166 0.280094 0.9970216 -0.3183834 0.3981324 -0.3195275 0.3848175 -0.138095 0.4502287 -0.1396668 0.5161903 0.5885428 0.017133 0.0866253 0.0269403 0.2860287 0.0527561 0.0362109 0.0664951 0.293403 -0.9440312 0.017535 -0.1417186 0.0421301 -0.9326126 0.0427034 -0.1625995 0.011296 -0.4864548 0.3978854 0.1973106 0.0064601 0.2126479 0.8785917 0.0426078 -0.0078788 0.0332854 0.2257717 -0.8780224 -0.1198071 0.1338008 -0.1245902 -0.6015568 0.0077477 0.1698639 0.0278634 -0.5064185 0.2745088 -0.0155147 -0.0610148 0.0302251 0.3263373 -0.0016577 -0.0671442 -0.025936 0.2924592 0.3002524 -0.0192816 -0.031072 -0.0401288 0.3337846 -0.0156834 -0.0164012 0.0344212 0.2134784 0.3935873 0.081327 -0.0592666 0.1059885 0.3885995 -0.0079118 -0.0855681 -0.0022457 0.2957049 -0.7516296 -0.1191088 -0.05305 -0.1297551 -0.7912715 -0.133342 -0.0529428 -0.1247503 -0.4832505 0.3562011 0.0410464 -0.0005718 0.0130553 0.2701643 0.0657715 0.0381248 0.0544668 0.2502495 54.6739859|2.774123|47.8643795|2.8956137|-1.7692897|42.2956608 0.000006014 -0.000049983 0.000039446 -0.000012850 0.000005037 -0.000009275 -0.000001602 -0.000001603 -0.000015486 0.000007924 0.000011891 -0.000014747 -0.000004377 0.000037174 0.000003220 -0.000002913 0.000003495 0.000003995 -0.000010079 0.000001264 -0.000001570 0.000005230 -0.000000521 -0.000000303 0.000020948 0.000001917 0.000001527 0.000005499 0.000001748 -0.000002234 -0.000001822 -0.000013051 -0.000011268 -0.000005146 0.000003462 0.000010107 -0.000011515 0.000003076 -0.000003526 0.000009669 0.000001127 0.000002499 -0.000003644 -0.000001197 -0.000004465 -0.000001336 -0.000003834 0.000002078 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.3703,-.6365,.5047;1.6832,-.9418,.8473;.0799,-1.0372,-.8119;-.5736,-1.1096,1.3808;.2962,.9195,.5417;1.168,1.3328,.3106;-.4798,1.3255,.0304;-1.7815,-1.1398,-1.0845;-1.7982,1.7574,-.696;-2.2732,.909,-.8794;2.829,1.4567,.0357;3.4208,2.0007,.5647;-1.7703,2.246,-1.5241;3.0228,.5341,.2618;-2.6739,-.7541,-1.0743;-3.1185,-1.17,-.328; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.3703,-.6365,.5047;1.6832,-.9418,.8473;.0799,-1.0372,-.8119;-.5736,-1.1096,1.3808;.2962,.9195,.5417;1.168,1.3328,.3106;-.4798,1.3255,.0304;-1.7815,-1.1398,-1.0845;-1.7982,1.7574,-.696;-2.2732,.909,-.8794;2.829,1.4567,.0357;3.4208,2.0007,.5647;-1.7703,2.246,-1.5241;3.0228,.5341,.2618;-2.6739,-.7541,-1.0743;-3.1185,-1.17,-.328; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 4H2O-BF3/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 455.7507278817 16 16 16 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) -0.0147692012 0.000000 1.390785 0.000000 1.406522 2.309248 0.000000 1.372015 2.325135 2.289181 0.000000 1.558217 2.341311 2.389032 2.361760 0.000000 2.133546 2.393141 2.839109 3.184918 0.992095 0.000000 2.190230 3.238281 2.570004 2.786048 1.014055 1.671425 0.000000 2.722021 3.971857 1.884101 2.745494 3.346955 4.093864 3.002570 0.000000 3.445955 4.667675 3.368968 3.745927 2.572945 3.160942 1.565988 2.923155 0.000000 3.360426 4.696819 3.054364 3.474418 2.936197 3.665730 2.053701 2.116904 0.989493 0.000000 3.262848 2.779179 3.807200 4.469068 2.638109 1.688132 3.311341 5.408619 4.694266 5.212448 0.000000 4.032892 3.428912 4.720757 5.127948 3.306533 2.363490 3.994519 6.296631 5.374628 5.974920 0.962386 0.000000 4.124016 5.264289 3.835363 4.596831 3.208976 3.582438 2.220231 3.414293 0.961956 1.567283 4.920320 5.601026 0.000000 2.909468 2.077387 3.504600 4.109545 2.767930 2.020055 3.598314 5.262708 5.065112 5.430520 0.969409 1.549566 5.393890 0.000000 3.431380 4.765737 2.780705 3.250407 3.772765 4.586198 3.218618 0.972173 2.686569 1.721751 6.033326 6.886314 3.165407 5.991401 0.000000 3.626263 4.948724 3.237510 3.065946 4.096603 5.004542 3.649483 1.536420 3.232333 2.310942 6.511803 7.322093 3.862302 6.400555 0.963109 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.3769,-.7984,-.1199;-1.6762,-1.2703,.0327;.2925,-.7372,1.1156;.3712,-1.4749,-1.05;-.5376,.6645,-.6318;-1.3719,1.0809,-.2931;.2765,1.256,-.5066;2.157,-.6429,.8621;1.6605,1.9714,-.3478;2.2827,1.255,-.0673;-2.9087,1.194,.3963;-3.687,1.505,-.0768;1.7743,2.6982,.2719;-3.0198,.2385,.5164;2.953,-.2319,.4844;3.2482,-.8403,-.2013; 1.9644277 1.0267442 0.8049666 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= 224 RedAO= T EigKep= 2.55D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.588025093731 -630.588025094 1 6.287115969075e+02 -2.409158991856e+03 6.941234111740e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. PT53.700S Fri Apr 21 09:13:08 2023 -24.65311 -24.65278 -24.64340 -19.18842 -19.17362 -19.15634 -19.14836 -6.87451 -1.21040 -1.16915 -1.16307 -1.08725 -1.06123 -1.04848 -1.03271 -0.61933 -0.59696 -0.58212 -0.57001 -0.55847 -0.53409 -0.51113 -0.50502 -0.45631 -0.44456 -0.42927 -0.42517 -0.41418 -0.40896 -0.39565 -0.39196 -0.37596 -0.37452 -0.36655 -0.35416 -0.34157 -0.01975 -0.00192 0.02692 0.04528 0.05364 0.07332 0.08831 0.10884 0.11527 0.12545 0.13369 0.14269 0.14721 0.15711 0.16378 0.17117 0.17299 0.18535 0.19732 0.21113 0.21538 0.22854 0.23244 0.24129 0.24963 0.26179 0.27094 0.28363 0.28803 0.29986 0.30590 0.30952 0.32515 0.34324 0.34649 0.35313 0.36731 0.38001 0.38527 0.40421 0.43066 0.45760 0.46295 0.48036 0.48444 0.49907 0.50029 0.52950 0.54174 0.54906 0.55923 0.58018 0.59857 0.62012 0.64940 0.75250 0.88788 0.90571 0.92977 0.94326 0.95320 0.97699 0.98114 0.99458 1.00557 1.02330 1.05829 1.06304 1.07960 1.12678 1.22128 1.22994 1.23385 1.26033 1.27925 1.28442 1.29628 1.32425 1.35029 1.35947 1.37385 1.38060 1.38643 1.39997 1.41562 1.42001 1.44049 1.45619 1.47500 1.48193 1.50310 1.52228 1.55293 1.56537 1.58107 1.62581 1.68680 1.71010 1.71894 1.78472 1.87592 1.93228 1.95235 1.96172 1.99041 2.00639 2.02670 2.06167 2.08931 2.16556 2.20999 2.24951 2.26153 2.31898 2.35107 2.37726 2.47050 2.49880 2.55916 2.58492 2.65378 2.69235 2.73796 2.78094 3.06359 3.07272 3.10174 3.11398 3.15331 3.17431 3.21812 3.25135 3.27518 3.28497 3.30258 3.40643 3.62873 3.64984 3.69878 3.71038 3.77167 3.78771 3.80136 3.81309 3.82230 3.83369 3.85522 3.86871 3.87605 3.88610 3.89639 3.96675 3.98509 4.07888 4.24985 4.27505 4.36689 4.63010 4.64657 4.93765 4.95598 4.98198 5.03862 5.32444 5.33900 5.36189 5.42962 5.57961 5.59857 5.62665 5.70608 6.29556 6.30467 6.35421 6.36549 6.41427 6.43365 6.47607 6.58384 6.62454 14.53335 49.82530 49.84608 49.87651 49.92163 66.82148 66.82770 66.83878 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.865975 -0.389905 -0.364458 -0.332497 -0.822301 0.481965 0.544963 0.295414 -0.674326 0.407787 -0.572062 0.288683 0.275633 0.297297 -0.569385 0.267217 -0.00000 -1.3910 3.4688 -0.0058 3.7373 -33.1170 -44.4511 -52.8929 -5.0945 1.1292 0.4369 10.3700 -0.9641 -9.4058 -5.0945 1.1292 0.4369 -56.0159 18.2636 1.3390 9.5782 8.1954 -16.4651 -1.4194 -1.8037 8.1171 12.7538 -740.9533 -383.4963 -157.3403 -94.3596 -24.1470 11.1701 14.3408 2.0245 2.0802 -191.6688 -202.0755 -107.7302 -2.1243 27.3862 3.0318 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Wavefunction 4H2O-BF3/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.5880251 RMSD=2.394e-09 Dipole=0.4468331,1.3687419,-0.2981266 Quadrupole=5.6079817,-0.1735011,-5.4344806,5.3676568,3.1226833,-0.7180489 PG=C01 [X(B1F3H8O4)] 0 0.370320296 -0.6365010502 0.5047342642 0 1.683229453 -0.9417716795 0.8473177016 0 0.0799104227 -1.0371582413 -0.8118671629 0 -0.5736360236 -1.1095804732 1.3808438665 0 0.2961582017 0.9195109405 0.5417043355 0 1.1679746869 1.3327860707 0.310638053 0 -0.4797800015 1.3255076504 0.0304362575 0 -1.7815353283 -1.1398177001 -1.084476249 0 -1.798173206 1.7573567965 -0.6959690253 0 -2.2732240961 0.9089509001 -0.8793578647 0 2.8289581915 1.4566548856 0.0357196175 0 3.4208338154 2.0007290456 0.5647308132 0 -1.7703282519 2.2460369826 -1.5240852756 0 3.0227965282 0.5341185803 0.2617867418 0 -2.6738776828 -0.7541470595 -1.0743128946 0 -3.1184794796 -1.1699909124 -0.3280002429 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.3703,-.6365,.5047;1.6832,-.9418,.8473;.0799,-1.0372,-.8119;-.5736,-1.1096,1.3808;.2962,.9195,.5417;1.168,1.3328,.3106;-.4798,1.3255,.0304;-1.7815,-1.1398,-1.0845;-1.7982,1.7574,-.696;-2.2732,.909,-.8794;2.829,1.4567,.0357;3.4208,2.0007,.5647;-1.7703,2.246,-1.5241;3.0228,.5341,.2618;-2.6739,-.7541,-1.0743;-3.1185,-1.17,-.328; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 4H2O-BF3/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 455.7507278817 16 16 16 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) -0.0147692012 0.000000 1.390785 0.000000 1.406522 2.309248 0.000000 1.372015 2.325135 2.289181 0.000000 1.558217 2.341311 2.389032 2.361760 0.000000 2.133546 2.393141 2.839109 3.184918 0.992095 0.000000 2.190230 3.238281 2.570004 2.786048 1.014055 1.671425 0.000000 2.722021 3.971857 1.884101 2.745494 3.346955 4.093864 3.002570 0.000000 3.445955 4.667675 3.368968 3.745927 2.572945 3.160942 1.565988 2.923155 0.000000 3.360426 4.696819 3.054364 3.474418 2.936197 3.665730 2.053701 2.116904 0.989493 0.000000 3.262848 2.779179 3.807200 4.469068 2.638109 1.688132 3.311341 5.408619 4.694266 5.212448 0.000000 4.032892 3.428912 4.720757 5.127948 3.306533 2.363490 3.994519 6.296631 5.374628 5.974920 0.962386 0.000000 4.124016 5.264289 3.835363 4.596831 3.208976 3.582438 2.220231 3.414293 0.961956 1.567283 4.920320 5.601026 0.000000 2.909468 2.077387 3.504600 4.109545 2.767930 2.020055 3.598314 5.262708 5.065112 5.430520 0.969409 1.549566 5.393890 0.000000 3.431380 4.765737 2.780705 3.250407 3.772765 4.586198 3.218618 0.972173 2.686569 1.721751 6.033326 6.886314 3.165407 5.991401 0.000000 3.626263 4.948724 3.237510 3.065946 4.096603 5.004542 3.649483 1.536420 3.232333 2.310942 6.511803 7.322093 3.862302 6.400555 0.963109 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.3769,-.7984,-.1199;-1.6762,-1.2703,.0327;.2925,-.7372,1.1156;.3712,-1.4749,-1.05;-.5376,.6645,-.6318;-1.3719,1.0809,-.2931;.2765,1.256,-.5066;2.157,-.6429,.8621;1.6605,1.9714,-.3478;2.2827,1.255,-.0673;-2.9087,1.194,.3963;-3.687,1.505,-.0768;1.7743,2.6982,.2719;-3.0198,.2385,.5164;2.953,-.2319,.4844;3.2482,-.8403,-.2013; 1.9644277 1.0267442 0.8049666 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= 224 RedAO= T EigKep= 2.55D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.588025093731 -630.588025094 1 6.287115969075e+02 -2.409158991856e+03 6.941234111740e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. 1 Singlet-A 7.9266 156.41 0.0568 0.000 36 37 0.57596 36 38 0.38505 -630.296726621 2 Singlet-A 8.1448 152.22 0.0796 0.000 34 37 -0.17210 34 38 0.11395 35 37 0.59586 35 38 0.23785 36 38 0.12116 36 39 -0.10884 3 Singlet-A 8.2625 150.06 0.0339 0.000 34 37 0.60670 34 38 -0.23208 35 37 0.12236 35 38 0.18801 4 Singlet-A 8.4692 146.39 0.0090 0.000 35 37 -0.10937 36 37 -0.40594 36 38 0.53845 36 39 -0.13155 5 Singlet-A 8.7375 141.90 0.0114 0.000 32 37 0.24226 33 37 0.39411 34 37 -0.15462 35 37 -0.23979 35 38 0.41121 36 39 -0.12750 6 Singlet-A 8.8654 139.85 0.0026 0.000 33 37 0.51341 35 37 0.19268 35 38 -0.39774 36 39 0.10265 7 Singlet-A 8.8973 139.35 0.0024 0.000 32 37 0.65128 33 37 -0.21660 35 38 -0.11080 8 Singlet-A 9.1063 136.15 0.0030 0.000 31 37 0.10581 35 38 0.21647 36 38 0.15949 36 39 0.62079 9 Singlet-A 9.1990 134.78 0.0045 0.000 30 37 0.10917 34 37 0.25947 34 38 0.62344 10 Singlet-A 9.3023 133.28 0.0007 0.000 30 37 0.10058 31 37 0.62251 32 38 -0.12052 33 38 -0.19673 36 39 -0.12878 11 Singlet-A 9.3564 132.51 0.0011 0.000 31 37 0.21387 33 38 0.54448 35 39 0.31525 12 Singlet-A 9.4122 131.73 0.0097 0.000 32 38 0.32414 33 38 -0.34358 35 39 0.47852 13 Singlet-A 9.4214 131.60 0.0051 0.000 30 37 0.10155 31 37 0.10764 32 38 0.58655 35 39 -0.31805 14 Singlet-A 9.4458 131.26 0.0103 0.000 30 37 0.64723 30 38 0.10678 31 37 -0.11775 33 38 0.11108 15 Singlet-A 9.6789 128.10 0.0400 0.000 29 37 0.49729 30 37 -0.11220 30 38 0.15699 31 38 0.40322 16 Singlet-A 9.8269 126.17 0.0009 0.000 36 40 0.67378 17 Singlet-A 9.8945 125.31 0.0513 0.000 28 37 0.41019 29 37 0.34233 30 38 0.15016 31 38 -0.40229 18 Singlet-A 9.9211 124.97 0.0065 0.000 26 37 -0.10925 28 37 -0.25126 29 37 -0.10619 30 38 0.57488 31 38 -0.16123 33 39 0.12423 34 39 -0.11737 19 Singlet-A 10.0069 123.90 0.0092 0.000 28 37 0.46945 29 37 -0.24865 30 38 0.17356 31 38 0.32739 34 39 -0.19134 20 Singlet-A 10.0689 123.14 0.0105 0.000 27 37 0.15932 29 37 -0.10601 29 38 0.10172 30 38 0.17455 33 39 -0.30872 34 39 0.49377 36 41 -0.18110 PT2941.400S Fri Apr 21 09:25:25 2023 -24.65311 -24.65278 -24.64340 -19.18842 -19.17362 -19.15634 -19.14836 -6.87451 -1.21040 -1.16915 -1.16307 -1.08725 -1.06123 -1.04848 -1.03271 -0.61933 -0.59696 -0.58212 -0.57001 -0.55847 -0.53409 -0.51113 -0.50502 -0.45631 -0.44456 -0.42927 -0.42517 -0.41418 -0.40896 -0.39565 -0.39196 -0.37596 -0.37452 -0.36655 -0.35416 -0.34157 -0.01975 -0.00192 0.02692 0.04528 0.05364 0.07332 0.08831 0.10884 0.11527 0.12545 0.13369 0.14269 0.14721 0.15711 0.16378 0.17117 0.17299 0.18535 0.19732 0.21113 0.21538 0.22854 0.23244 0.24129 0.24963 0.26179 0.27094 0.28363 0.28803 0.29986 0.30590 0.30952 0.32515 0.34324 0.34649 0.35313 0.36731 0.38001 0.38527 0.40421 0.43066 0.45760 0.46295 0.48036 0.48444 0.49907 0.50029 0.52950 0.54174 0.54906 0.55923 0.58018 0.59857 0.62012 0.64940 0.75250 0.88788 0.90571 0.92977 0.94326 0.95320 0.97699 0.98114 0.99458 1.00557 1.02330 1.05829 1.06304 1.07960 1.12678 1.22128 1.22994 1.23385 1.26033 1.27925 1.28442 1.29628 1.32425 1.35029 1.35947 1.37385 1.38060 1.38643 1.39997 1.41562 1.42001 1.44049 1.45619 1.47500 1.48193 1.50310 1.52228 1.55293 1.56537 1.58107 1.62581 1.68680 1.71010 1.71894 1.78472 1.87592 1.93228 1.95235 1.96172 1.99041 2.00639 2.02670 2.06167 2.08931 2.16556 2.20999 2.24951 2.26153 2.31898 2.35107 2.37726 2.47050 2.49880 2.55916 2.58492 2.65378 2.69235 2.73796 2.78094 3.06359 3.07272 3.10174 3.11398 3.15331 3.17431 3.21812 3.25135 3.27518 3.28497 3.30258 3.40643 3.62873 3.64984 3.69878 3.71038 3.77167 3.78771 3.80136 3.81309 3.82230 3.83369 3.85522 3.86871 3.87605 3.88610 3.89639 3.96675 3.98509 4.07888 4.24985 4.27505 4.36689 4.63010 4.64657 4.93765 4.95598 4.98198 5.03862 5.32444 5.33900 5.36189 5.42962 5.57961 5.59857 5.62665 5.70608 6.29556 6.30467 6.35421 6.36549 6.41427 6.43365 6.47607 6.58384 6.62454 14.53335 49.82530 49.84608 49.87651 49.92163 66.82148 66.82770 66.83878 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.865975 -0.389905 -0.364458 -0.332497 -0.822301 0.481965 0.544963 0.295414 -0.674326 0.407787 -0.572062 0.288683 0.275633 0.297297 -0.569385 0.267217 0.00000 -1.3910 3.4688 -0.0058 3.7373 -33.1170 -44.4511 -52.8929 -5.0945 1.1292 0.4369 10.3700 -0.9641 -9.4058 -5.0945 1.1292 0.4369 -56.0159 18.2636 1.3390 9.5782 8.1954 -16.4651 -1.4194 -1.8037 8.1171 12.7538 -740.9533 -383.4963 -157.3403 -94.3596 -24.1470 11.1701 14.3408 2.0245 2.0802 -191.6688 -202.0755 -107.7302 -2.1243 27.3862 3.0318 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Electronic spectrum 4H2O-BF3/ CONF2gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.5880251 RMSD=2.394e-09 PG=C01 [X(B1F3H8O4)] 0 0.370320296 -0.6365010502 0.5047342642 0 1.683229453 -0.9417716795 0.8473177016 0 0.0799104227 -1.0371582413 -0.8118671629 0 -0.5736360236 -1.1095804732 1.3808438665 0 0.2961582017 0.9195109405 0.5417043355 0 1.1679746869 1.3327860707 0.310638053 0 -0.4797800015 1.3255076504 0.0304362575 0 -1.7815353283 -1.1398177001 -1.084476249 0 -1.798173206 1.7573567965 -0.6959690253 0 -2.2732240961 0.9089509001 -0.8793578647 0 2.8289581915 1.4566548856 0.0357196175 0 3.4208338154 2.0007290456 0.5647308132 0 -1.7703282519 2.2460369826 -1.5240852756 0 3.0227965282 0.5341185803 0.2617867418 0 -2.6738776828 -0.7541470595 -1.0743128946 0 -3.1184794796 -1.1699909124 -0.3280002429 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.3703,-.6365,.5047;1.6832,-.9418,.8473;.0799,-1.0372,-.8119;-.5736,-1.1096,1.3808;.2962,.9195,.5417;1.168,1.3328,.3106;-.4798,1.3255,.0304;-1.7815,-1.1398,-1.0845;-1.7982,1.7574,-.696;-2.2732,.909,-.8794;2.829,1.4567,.0357;3.4208,2.0007,.5647;-1.7703,2.246,-1.5241;3.0228,.5341,.2618;-2.6739,-.7541,-1.0743;-3.1185,-1.17,-.328; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 4H2O-BF3/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 432 A 384 A 384 552 432 36 36 455.7507278817 16 16 16 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) -0.0147692012 0.000000 1.390785 0.000000 1.406522 2.309248 0.000000 1.372015 2.325135 2.289181 0.000000 1.558217 2.341311 2.389032 2.361760 0.000000 2.133546 2.393141 2.839109 3.184918 0.992095 0.000000 2.190230 3.238281 2.570004 2.786048 1.014055 1.671425 0.000000 2.722021 3.971857 1.884101 2.745494 3.346955 4.093864 3.002570 0.000000 3.445955 4.667675 3.368968 3.745927 2.572945 3.160942 1.565988 2.923155 0.000000 3.360426 4.696819 3.054364 3.474418 2.936197 3.665730 2.053701 2.116904 0.989493 0.000000 3.262848 2.779179 3.807200 4.469068 2.638109 1.688132 3.311341 5.408619 4.694266 5.212448 0.000000 4.032892 3.428912 4.720757 5.127948 3.306533 2.363490 3.994519 6.296631 5.374628 5.974920 0.962386 0.000000 4.124016 5.264289 3.835363 4.596831 3.208976 3.582438 2.220231 3.414293 0.961956 1.567283 4.920320 5.601026 0.000000 2.909468 2.077387 3.504600 4.109545 2.767930 2.020055 3.598314 5.262708 5.065112 5.430520 0.969409 1.549566 5.393890 0.000000 3.431380 4.765737 2.780705 3.250407 3.772765 4.586198 3.218618 0.972173 2.686569 1.721751 6.033326 6.886314 3.165407 5.991401 0.000000 3.626263 4.948724 3.237510 3.065946 4.096603 5.004542 3.649483 1.536420 3.232333 2.310942 6.511803 7.322093 3.862302 6.400555 0.963109 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.3769,-.7984,-.1199;-1.6762,-1.2703,.0327;.2925,-.7372,1.1156;.3712,-1.4749,-1.05;-.5376,.6645,-.6318;-1.3719,1.0809,-.2931;.2765,1.256,-.5066;2.157,-.6429,.8621;1.6605,1.9714,-.3478;2.2827,1.255,-.0673;-2.9087,1.194,.3963;-3.687,1.505,-.0768;1.7743,2.6982,.2719;-3.0198,.2385,.5164;2.953,-.2319,.4844;3.2482,-.8403,-.2013; 1.9644277 1.0267442 0.8049666 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= 384 RedAO= T EigKep= 5.80D-05 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 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= 432 432 432 432 432 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.591196159633 -630.624618906555 -0.033422746922 -630.624796423661 -0.000177517106 -630.625048267320 -0.000251843659 -630.625063455919 -0.000015188598 -630.625064414811 -0.000000958892 -630.625064483968 -0.000000069157 -630.625064494629 -0.000000010661 -630.625064494637 -0.000000000008 -630.625064494694 -0.000000000057 -630.625064495 10 6.286012990119e+02 -2.409320379567e+03 6.943580573802e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1651127242 LenY= 1650940177 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. PT1384.300S Fri Apr 21 09:31:11 2023 -24.65049 -24.64966 -24.64054 -19.18519 -19.17211 -19.15525 -19.14700 -6.86285 -1.20535 -1.16479 -1.15870 -1.08356 -1.05819 -1.04586 -1.03002 -0.61556 -0.59247 -0.57891 -0.56737 -0.55554 -0.53004 -0.50712 -0.50117 -0.45495 -0.44352 -0.42764 -0.42332 -0.41221 -0.40760 -0.39408 -0.39033 -0.37451 -0.37308 -0.36559 -0.35348 -0.34098 -0.01968 -0.00181 0.02612 0.04419 0.05267 0.07244 0.08757 0.10612 0.11304 0.12308 0.13083 0.14030 0.14556 0.15518 0.16163 0.16893 0.17101 0.17931 0.19375 0.20511 0.21137 0.22425 0.22610 0.23067 0.24314 0.25398 0.26627 0.27764 0.28462 0.28866 0.29053 0.30098 0.30891 0.32637 0.33641 0.34452 0.36006 0.36995 0.37403 0.38688 0.40936 0.41504 0.42724 0.43690 0.45439 0.45700 0.46424 0.47413 0.48453 0.49414 0.50668 0.52803 0.53762 0.54155 0.55766 0.59584 0.61257 0.61516 0.62659 0.63376 0.64593 0.67398 0.69288 0.70493 0.73166 0.75612 0.78380 0.79113 0.79656 0.81168 0.81506 0.83549 0.84587 0.86685 0.89388 0.91520 0.93228 0.93657 0.94781 0.97154 0.97971 0.99553 1.00230 1.02236 1.03113 1.04538 1.05838 1.07132 1.09520 1.09770 1.11261 1.12178 1.13069 1.14077 1.16332 1.18479 1.19917 1.22352 1.23031 1.23150 1.25382 1.26727 1.27550 1.29055 1.29903 1.30336 1.31397 1.32586 1.34372 1.35293 1.36540 1.37197 1.38851 1.40008 1.42002 1.43292 1.43538 1.43966 1.44946 1.45976 1.48870 1.50808 1.52685 1.53669 1.55761 1.57684 1.58847 1.61166 1.62560 1.63993 1.65140 1.66629 1.67989 1.68703 1.71905 1.75518 1.77656 1.80336 1.83083 1.85978 1.90071 1.93962 1.98424 2.01840 2.05443 2.10194 2.16772 2.17774 2.20635 2.23913 2.26705 2.32295 2.36349 2.49435 2.52926 2.56841 2.60786 2.67407 2.67618 2.69674 2.72764 2.75814 2.77744 2.78229 2.81813 2.84157 2.95807 3.00455 3.00818 3.09756 3.12666 3.15897 3.23263 3.24379 3.30208 3.31047 3.32414 3.34562 3.35002 3.36579 3.37172 3.41575 3.42860 3.46930 3.47123 3.50388 3.52130 3.54198 3.60426 3.65019 3.67739 3.70475 3.72534 3.76094 3.94277 3.97634 4.01208 4.01881 4.06453 4.11567 4.14514 4.15518 4.18221 4.26064 4.27917 4.30834 4.43492 4.54937 4.59888 4.60477 4.62778 4.64532 4.66574 4.68215 4.69348 4.70154 4.71754 4.73866 4.73909 4.75096 4.77918 4.80611 4.82014 4.82238 4.88960 4.90919 4.93150 4.95447 4.96404 4.97083 5.01420 5.03807 5.04366 5.06353 5.07317 5.11467 5.12996 5.14981 5.16673 5.19055 5.21462 5.23500 5.24996 5.27087 5.29703 5.33269 5.37006 5.37531 5.39178 5.40657 5.44248 5.44949 5.51269 5.51622 5.56071 5.58467 5.59720 5.60856 5.66378 5.69412 5.72572 5.74913 5.75649 5.76557 5.80743 5.89490 6.07460 6.37487 6.42622 6.47936 6.52070 6.53734 6.55321 6.64502 6.65122 6.65300 6.66460 6.67120 6.71560 6.72949 6.75224 6.76558 6.81116 6.88344 6.90258 6.91192 6.93051 6.93920 6.97702 6.98141 7.00015 7.02203 7.04952 7.07709 7.14512 7.17198 7.24624 7.31949 7.34612 7.44512 7.46547 7.49867 7.60873 7.98775 8.01944 14.31885 14.35420 14.35870 14.36559 14.37727 14.41138 14.42703 14.43139 14.44799 14.46128 14.46935 14.57074 14.63481 14.64899 14.65798 14.78767 14.93529 15.02521 15.03557 15.06825 16.01780 19.33666 19.34578 19.35736 19.36621 19.38313 19.39263 19.39605 19.41311 19.44249 19.45967 19.48310 19.53123 19.59432 19.60253 19.61204 49.95932 49.98705 49.99999 50.07148 66.98498 67.06725 67.08321 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 1.086866 -0.421495 -0.394725 -0.333965 -0.963108 0.481651 0.573789 0.319204 -0.680662 0.452067 -0.564451 0.238046 0.228746 0.321530 -0.582231 0.238737 -0.00000 -1.2907 3.4990 0.0087 3.7295 -33.1289 -44.0433 -52.2926 -4.9084 1.0244 0.3968 10.0261 -0.8884 -9.1377 -4.9084 1.0244 0.3968 -52.2774 18.2201 1.3245 8.7021 8.6381 -15.5975 -1.2450 -1.5582 7.8315 12.1456 -742.7878 -381.6046 -156.0525 -92.0764 -21.8744 11.1195 14.0661 1.8758 1.8270 -190.9846 -200.1815 -106.4252 -1.4928 25.6261 3.0717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Single Point 4H2O-BF3/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.6250645 RMSD=2.185e-09 Dipole=0.4100697,1.3726548,-0.3171395 Quadrupole=5.4488161,-0.1385388,-5.3102773,5.1617559,2.9929836,-0.7109306 PG=C01 [X(B1F3H8O4)] 0 0.370320296 -0.6365010502 0.5047342642 0 1.683229453 -0.9417716795 0.8473177016 0 0.0799104227 -1.0371582413 -0.8118671629 0 -0.5736360236 -1.1095804732 1.3808438665 0 0.2961582017 0.9195109405 0.5417043355 0 1.1679746869 1.3327860707 0.310638053 0 -0.4797800015 1.3255076504 0.0304362575 0 -1.7815353283 -1.1398177001 -1.084476249 0 -1.798173206 1.7573567965 -0.6959690253 0 -2.2732240961 0.9089509001 -0.8793578647 0 2.8289581915 1.4566548856 0.0357196175 0 3.4208338154 2.0007290456 0.5647308132 0 -1.7703282519 2.2460369826 -1.5240852756 0 3.0227965282 0.5341185803 0.2617867418 0 -2.6738776828 -0.7541470595 -1.0743128946 0 -3.1184794796 -1.1699909124 -0.3280002429