Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF3 water 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 scrf=(smd,Solvent=Water) 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:-.1879,-.4397,.9696;-.4998,-.2111,2.3007;.7975,-1.4071,.8449;-1.3254,-.8031,.259;.3767,.8501,.4149;.7602,.7838,-.5537;-.2822,1.6258,.4455;1.6181,-2.3449,-1.5777;-1.3344,2.7636,.498;-1.5378,2.9141,1.4285;1.301,.6673,-1.9033;1.2623,-.2989,-2.1119;-2.1475,2.3942,.1329;.6668,1.0798,-2.5009;1.1253,-1.9867,-2.3242;.2055,-2.1634,-2.0982; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5067546/Gau-8932.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5067546/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/water/CONF3/ #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 4H2O-BF3/ CONF3 water 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 11 11 12 15 2 3 4 5 6 7 11 9 15 10 13 12 14 15 16 1.3862 1.3865 1.3896 1.5133 1.0439 1.0182 1.4586 1.5506 0.9635 0.9643 0.9649 0.9893 0.9641 1.7065 0.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 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 12 16 16 111.1816 110.4876 107.1796 110.6922 107.2543 109.9271 115.0234 113.3876 108.3015 106.8781 106.1463 104.3062 104.9811 107.1829 105.1561 103.3113 103.7918 103.2278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 11 6 7 12 6 7 12 11 9 15 11 9 15 16 14 1 16 14 1 -1 -1 -1 -2 -2 -2 179.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.5057 174.4712 180.6104 177.4556 180.0365 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 6 6 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 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 16 173.0057 -61.5823 53.5307 178.9428 -66.8776 58.5344 62.6938 -47.7834 -169.0332 80.4896 -6.6032 104.8135 -134.6555 -23.2387 -55.7002 51.4603 -167.6546 -60.4941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 352 232 448.4355997530 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= 2.64D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Berny optimization. local minimum Step number 25 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00156 0.00442 0.00736 0.00942 0.01970 0.02198 0.02282 0.02548 0.03096 0.03698 0.03996 0.05538 0.05991 0.07276 0.07717 0.08903 0.10385 0.11109 0.11550 0.11935 0.12648 0.12878 0.14124 0.15286 0.16188 0.23593 0.25089 0.25477 0.28602 0.38608 0.39167 0.43784 0.46466 0.47466 0.49030 0.54396 0.54505 0.54632 0.54801 0.55570 0.72349 -1.01998509e-07 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 2.63547 2.66581 2.64660 2.84778 1.94159 1.91720 2.89553 2.97380 1.83563 1.82722 1.82727 1.86538 1.82597 3.33385 1.82503 1.93528 1.93584 1.87891 1.91674 1.87034 1.92534 2.00671 2.00003 1.90619 1.93647 1.91749 1.83434 1.78486 1.91558 1.84416 1.66481 1.83056 1.93326 3.10241 3.13093 2.93127 3.20174 3.17510 3.24850 3.11567 -0.93749 1.03301 -3.02015 -1.05303 1.17699 1.30653 -0.72136 -2.68892 1.56638 -0.33743 1.61327 -2.63234 -0.68164 -0.07900 1.78111 -2.05406 -0.19396 -0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00004 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00010 0.00010 -0.00003 0.00002 0.00016 0.00008 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00007 0.00000 -0.00003 -0.00001 0.00000 0.00006 -0.00004 0.00002 -0.00031 -0.00018 -0.00012 -0.00014 0.00019 0.00001 0.00024 0.00028 0.00008 0.00004 -0.00010 -0.00033 0.00005 0.00003 -0.00025 -0.00006 -0.00005 0.00038 -0.00016 -0.00081 -0.00011 -0.00076 -0.00016 -0.00081 0.00011 0.00007 -0.00061 -0.00065 0.00020 0.00051 0.00088 0.00120 0.00001 -0.00015 -0.00043 -0.00059 -0.00000 -0.00004 0.00006 0.00004 -0.00007 -0.00002 0.00021 0.00013 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00014 0.00001 0.00001 0.00001 -0.00001 -0.00006 0.00010 -0.00004 0.00010 -0.00008 0.00001 -0.00020 0.00025 -0.00005 0.00023 0.00032 0.00010 0.00011 0.00016 0.00014 -0.00024 -0.00025 -0.00018 -0.00006 0.00011 -0.00030 0.00018 0.00021 0.00012 0.00015 0.00016 0.00019 0.00006 0.00003 0.00010 0.00007 -0.00003 0.00027 0.00004 0.00034 0.00014 0.00035 -0.00027 -0.00006 0.00001 -0.00008 -0.00004 0.00014 -0.00009 -0.00001 0.00037 0.00021 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00007 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00006 -0.00002 -0.00022 -0.00027 -0.00011 -0.00034 0.00044 -0.00004 0.00048 0.00060 0.00017 0.00015 0.00006 -0.00019 -0.00019 -0.00022 -0.00043 -0.00013 0.00005 0.00007 0.00001 -0.00060 0.00000 -0.00061 -0.00001 -0.00062 0.00017 0.00010 -0.00051 -0.00058 0.00017 0.00078 0.00093 0.00154 0.00015 0.00020 -0.00070 -0.00065 2.63547 2.66574 2.64656 2.84792 1.94150 1.91719 2.89589 2.97401 1.83564 1.82721 1.82726 1.86538 1.82596 3.33378 1.82504 1.93527 1.93584 1.87890 1.91673 1.87040 1.92531 2.00649 1.99976 1.90608 1.93613 1.91793 1.83431 1.78533 1.91618 1.84434 1.66496 1.83063 1.93306 3.10222 3.13071 2.93085 3.20161 3.17515 3.24857 3.11569 -0.93810 1.03301 -3.02077 -1.05304 1.17637 1.30670 -0.72126 -2.68942 1.56580 -0.33726 1.61405 -2.63142 -0.68011 -0.07885 1.78130 -2.05476 -0.19461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000013 0.001620 0.000640 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.882536e-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 11 11 12 15 2 3 4 5 6 7 11 9 15 10 13 12 14 15 16 1.3946 1.4107 1.4005 1.507 1.0274 1.0145 1.5322 1.5737 0.9714 0.9669 0.9669 0.9871 0.9663 1.7642 0.9658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 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 12 16 16 110.8832 110.9157 107.6538 109.8211 107.1627 110.3136 114.9758 114.5931 109.2164 110.9514 109.864 105.1002 102.2647 109.7549 105.6628 95.3867 104.8836 110.7674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 6 7 12 6 7 11 9 15 11 9 16 14 1 16 14 -1 -1 -1 -2 -2 177.755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.389 167.9494 183.446 181.9197 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 6 6 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 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 8 178.5149 -53.7144 59.1871 -173.0421 -60.3343 67.4365 74.8586 -41.331 -154.0635 89.7469 -19.3335 92.4334 -150.8222 -39.0553 -4.5262 102.0498 -117.689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0141296430 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.1879,-.4397,.9696;-.4998,-.2111,2.3007;.7975,-1.4071,.8449;-1.3254,-.8031,.259;.3767,.8501,.415;.7602,.7838,-.5537;-.2822,1.6258,.4455;1.6182,-2.3449,-1.5777;-1.3344,2.7636,.498;-1.5378,2.9141,1.4285;1.301,.6674,-1.9033;1.2623,-.2989,-2.1119;-2.1475,2.3942,.1329;.6668,1.0798,-2.5009;1.1253,-1.9867,-2.3242;.2055,-2.1634,-2.0982; 0.000000 1.386164 0.000000 1.386472 2.287487 0.000000 1.389646 2.280566 2.283640 0.000000 1.513288 2.334664 2.336025 2.377945 0.000000 2.171688 3.274935 2.599511 2.743810 1.043915 0.000000 2.133081 2.619855 3.244046 2.650066 1.018199 1.671537 0.000000 3.657900 4.907236 2.724375 3.796727 3.964850 3.401937 4.844710 0.000000 3.434822 3.577050 4.696779 3.574708 2.568237 3.068056 1.550589 6.254793 0.000000 3.644267 3.406618 4.946358 3.902590 2.992042 3.707841 2.049977 6.830362 0.964286 0.000000 3.419977 4.657140 3.479918 3.706224 2.502462 1.458633 2.990387 3.046307 4.135960 4.920169 0.000000 3.408575 4.752249 3.191672 3.545622 2.913690 1.962748 3.553943 2.144224 4.788893 5.540623 0.989303 0.000000 3.545579 3.768574 4.861025 3.303662 2.972377 3.394040 2.041442 6.290052 0.964895 1.523385 4.361261 4.890672 0.000000 3.883777 5.107158 4.170882 3.889860 2.939224 1.971792 3.143252 3.672276 3.979110 4.864676 0.964092 1.551426 4.072421 0.000000 3.868659 5.213759 3.238307 3.752282 4.013808 3.308068 4.764701 0.963507 6.048128 6.722504 2.692907 1.706519 5.995019 3.105587 0.000000 3.540768 4.864064 3.095857 3.122537 3.927625 3.373253 4.589798 1.516351 5.778104 6.423163 3.041558 2.143137 5.593342 3.300463 0.963508 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:.4632,-.941,-.0667;1.6128,-1.654,-.3688;-.6551,-1.5274,-.6393;.3082,-.8284,1.3097;.6145,.433,-.6827;-.2345,1.0378,-.6271;1.4052,.957,-.3126;-3.1779,-.608,-.1784;2.6096,1.715,.3032;3.4009,1.2104,.0815;-1.4349,1.8628,-.5491;-2.1331,1.2645,-.184;2.5261,1.6195,1.2597;-1.2833,2.5219,.1379;-3.2214,.1162,.4557;-2.7543,-.2248,1.2263; 1.6752488 1.0446080 0.7680729 -24.64461 -24.64409 -24.64356 -19.15723 -19.15206 -19.14214 -19.13925 -6.85993 -1.20670 -1.16108 -1.15955 -1.06170 -1.04067 -1.03359 -1.01919 -0.58655 -0.57875 -0.55169 -0.54638 -0.54202 -0.53147 -0.50877 -0.49946 -0.44269 -0.42920 -0.42194 -0.41664 -0.41077 -0.40644 -0.39204 -0.38659 -0.37085 -0.36648 -0.34481 -0.33926 -0.33338 -0.00697 0.01417 0.02828 0.03644 0.07296 0.08641 0.10360 0.11559 0.12730 0.13400 0.13846 0.15687 0.15924 0.16348 0.17077 0.17681 0.19058 0.19905 0.21150 0.21864 0.22837 0.23445 0.24462 0.24865 0.25644 0.26575 0.27479 0.28008 0.29081 0.29822 0.30251 0.30482 0.31016 0.32964 0.34296 0.35671 0.35984 0.36815 0.38666 0.39460 0.42813 0.45405 0.48616 0.48955 0.50380 0.51236 0.52881 0.53664 0.54008 0.54618 0.57884 0.58986 0.63534 0.66272 0.66785 0.74980 0.91257 0.93136 0.93856 0.94877 0.95938 0.98478 0.99733 1.00435 1.01247 1.02096 1.05208 1.08872 1.10630 1.15627 1.20286 1.23773 1.26710 1.27177 1.28379 1.30058 1.31483 1.33517 1.35740 1.36421 1.37563 1.38287 1.39369 1.40450 1.42262 1.43275 1.44111 1.47453 1.48883 1.50020 1.52783 1.56876 1.58683 1.61343 1.63685 1.64470 1.65918 1.70384 1.74567 1.78521 1.86484 1.96294 1.97273 1.98651 1.99529 2.00696 2.01895 2.05184 2.06498 2.09435 2.26241 2.30006 2.31456 2.34481 2.38972 2.42203 2.56771 2.59613 2.63836 2.66039 2.68958 2.77577 2.83347 2.87075 3.07236 3.09620 3.12284 3.13291 3.14571 3.19439 3.21702 3.26808 3.29846 3.30577 3.32017 3.44688 3.58376 3.64586 3.69251 3.77322 3.77729 3.79950 3.80167 3.80675 3.83129 3.83565 3.86615 3.87244 3.88741 3.91211 3.92235 3.97182 3.98070 4.09852 4.26661 4.28166 4.39509 4.64184 4.65494 4.97569 4.98569 4.99301 5.08890 5.34368 5.36949 5.38308 5.54910 5.58438 5.58964 5.65253 5.79975 6.28998 6.30814 6.31822 6.36588 6.40407 6.41840 6.44394 6.57705 6.60084 14.56818 49.86465 49.88289 49.90630 49.95280 66.82471 66.82862 66.84336 1-A. 1.1547 5.5384 3.4967 6.6509 -37.3751 -51.7945 -48.6462 9.1727 1.8810 5.1933 8.5635 -5.8559 -2.7076 9.1727 1.8810 5.1933 68.0326 13.5186 9.4824 -14.7036 -0.5612 11.1304 2.6123 4.0462 16.7701 0.9998 -882.1637 -525.5380 -157.7185 107.4785 55.6987 -24.3231 23.5777 0.7334 17.0077 -265.2482 -156.5594 -116.0245 18.6969 -4.1217 20.2219 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:-.2714,-.5138,.8322;-.6273,-.3373,2.1691;.7566,-1.4719,.7078;-1.3782,-.9027,.0673;.2782,.796,.3289;.6,.7852,-.6468;-.3338,1.5928,.4699;1.2364,-2.0264,-1.0536;-1.2448,2.8593,.676;-1.2407,3.1413,1.6008;1.1465,.6996,-2.0757;1.2749,-.2721,-2.1932;-2.1659,2.636,.4848;.4568,.9495,-2.7047;1.5009,-2.0097,-1.9882;.8102,-2.5017,-2.4503; 0.000000 1.394629 0.000000 1.410687 2.310332 0.000000 1.400519 2.302392 2.300292 0.000000 1.506980 2.343226 2.348543 2.387014 0.000000 2.152711 3.270398 2.637031 2.696661 1.027447 0.000000 2.138420 2.588172 3.261526 2.735038 1.014540 1.664666 0.000000 2.849191 4.088083 1.908014 3.058621 3.285639 2.911280 4.229073 0.000000 3.514212 3.581751 4.771308 3.813286 2.587888 3.074843 1.573668 5.746105 0.000000 3.858818 3.577755 5.105718 4.327284 3.070109 3.740499 2.121215 6.315679 0.966922 0.000000 3.455244 4.715908 3.551805 3.678796 2.558389 1.532248 3.077201 2.912650 4.237243 5.017749 0.000000 3.406289 4.759459 3.181875 3.542077 2.914672 1.991176 3.627371 2.092302 4.938270 5.689863 0.987116 0.000000 3.692110 3.747675 5.046371 3.649359 3.063351 3.515170 2.108436 5.973371 0.966948 1.535271 4.612836 5.241026 0.000000 3.896316 5.156043 4.195013 3.805478 3.042712 2.069371 3.334192 3.491364 4.239279 5.120849 0.966264 1.556624 4.460497 0.000000 3.651479 4.960732 2.848100 3.706648 3.838703 3.228355 4.731376 0.971375 6.192197 6.850577 2.733738 1.764200 6.414368 3.218742 0.000000 3.987050 5.299960 3.322210 3.699171 4.345333 3.755073 5.157636 1.535642 6.537355 7.243073 3.240631 2.292019 6.623361 3.478605 0.965765 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:.3315,-.9413,-.0158;1.4011,-1.7713,-.3503;-.8612,-1.3893,-.6214;.1638,-.8771,1.3732;.6248,.4285,-.5712;-.1089,1.1291,-.4082;1.5216,.8135,-.2938;-2.4856,-.5263,-.1144;2.9067,1.4471,.1019;3.6302,1.027,-.383;-1.2651,2.1163,-.2179;-2.0289,1.5144,-.0478;3.0935,1.2723,1.0344;-1.1382,2.6143,.6003;-3.1497,.1574,.0731;-3.4078,.0073,.9916; 1.7047734 1.0482506 0.7548700 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= 2.83D-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 4.54292521e-01 2.17896620e+00 1.37571601e+00 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 0.004495727 0.007510833 -0.002936953 -0.002896449 0.001984469 0.009681568 0.007089591 -0.006844966 -0.001309342 -0.008240357 -0.002700310 -0.005658411 0.000281316 0.002116669 -0.000964738 -0.001776306 -0.000419630 0.004054435 0.002129047 -0.003780675 0.000441605 0.002334072 -0.001344621 0.002541687 0.000215953 0.001532282 -0.000977037 -0.000137762 0.001428686 0.003266932 0.002270293 0.000490876 -0.001303628 0.000077512 -0.000840312 -0.000458939 -0.002164669 -0.000627053 -0.001896417 -0.001058335 0.001775222 -0.002053855 0.001037560 0.000452576 -0.002534707 -0.003657193 -0.000734047 0.000107800 0.009681568 0.003285850 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -630.623986077311 -630.624008403932 -0.000022326621 -630.624008519108 -0.000000115176 -630.624008618815 -0.000000099707 -630.624008627908 -0.000000009094 -630.624008627957 -0.000000000049 -630.624008628022 -0.000000000065 -630.624008628 7 6.286066421835e+02 -2.393161077096e+03 6.862228977168e+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) PT9854.600S Fri Apr 21 10:10:19 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 0.927976 -0.423829 -0.413794 -0.412165 -0.915506 0.590102 0.567985 0.302122 -0.629194 0.329959 -0.753130 0.446713 0.328841 0.328052 -0.573349 0.299217 -0.00000 -24.65531 -24.64949 -24.64726 -19.16973 -19.15175 -19.13848 -19.13506 -6.87156 -1.20891 -1.16649 -1.16184 -1.06931 -1.03726 -1.02950 -1.01615 -0.59565 -0.58800 -0.55140 -0.54992 -0.53923 -0.53276 -0.50959 -0.50253 -0.44097 -0.43144 -0.42484 -0.41654 -0.41060 -0.40616 -0.39926 -0.38979 -0.37676 -0.36999 -0.34762 -0.33958 -0.32993 -0.00544 0.01580 0.02840 0.03750 0.07179 0.08845 0.10545 0.11864 0.12822 0.13170 0.14298 0.15555 0.15711 0.16496 0.16940 0.17964 0.19503 0.19940 0.20062 0.22160 0.22550 0.23242 0.24291 0.25110 0.25584 0.26757 0.27108 0.27671 0.28037 0.28749 0.29633 0.30075 0.31646 0.32150 0.33963 0.34706 0.35094 0.36700 0.37374 0.41519 0.44094 0.46569 0.47596 0.49596 0.50142 0.50525 0.51851 0.52854 0.53983 0.55273 0.56422 0.59566 0.62874 0.66019 0.67021 0.74033 0.91589 0.93158 0.93888 0.95157 0.97309 0.98028 0.99255 1.00782 1.01347 1.02623 1.07372 1.07888 1.09309 1.14497 1.22283 1.23687 1.24702 1.27059 1.27911 1.30211 1.32193 1.33441 1.35271 1.35560 1.36580 1.37301 1.38487 1.39556 1.40908 1.42192 1.44408 1.45376 1.47729 1.48459 1.53034 1.53742 1.55573 1.59476 1.62169 1.64117 1.65654 1.70665 1.75693 1.79338 1.86092 1.94305 1.96243 1.96661 2.00663 2.01111 2.03122 2.06218 2.06912 2.19524 2.25740 2.27525 2.30181 2.33888 2.38887 2.39282 2.56610 2.59144 2.60364 2.64513 2.68281 2.74029 2.81445 2.84925 3.08002 3.09766 3.11681 3.13519 3.16006 3.17991 3.20161 3.25232 3.29165 3.29768 3.31925 3.44372 3.60185 3.66437 3.69089 3.75572 3.77093 3.79218 3.79898 3.80912 3.82800 3.83185 3.86059 3.87631 3.88361 3.89583 3.90512 3.95730 3.96713 4.08177 4.24073 4.25574 4.37487 4.63298 4.64544 4.96554 4.98741 5.00010 5.06344 5.33764 5.36639 5.38927 5.51080 5.58397 5.60963 5.65018 5.74864 6.28705 6.29432 6.32762 6.36308 6.39246 6.43514 6.44891 6.56728 6.62264 14.52866 49.85853 49.87086 49.89639 49.93886 66.81629 66.82636 66.83807 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 0.921741 -0.408419 -0.425643 -0.400687 -0.887968 0.582659 0.590051 0.322297 -0.646827 0.334919 -0.747969 0.437508 0.332731 0.328725 -0.648696 0.315580 -0.00000 1.23107662e+00 2.15734835e+00 1.58653685e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1291 5.4834 4.0326 7.4914 -30.9665 -54.1406 -47.9925 5.8840 -6.2899 5.9657 13.4000 -9.7741 -3.6260 5.8840 -6.2899 5.9657 82.5875 8.4860 4.6804 -11.3062 10.3616 34.3949 1.8667 7.0452 18.7343 -2.7233 -733.7959 -548.3277 -139.8912 69.1670 -77.3439 -12.5223 36.4169 -3.8959 13.7092 -276.6764 -135.0547 -109.3623 16.4704 -11.8396 10.2275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.6240086 3.854E-9 2.017E-5 -5.5888222,4.3363774,1.2524448,-6.3912563,2.3450649,8.257719 C01 [X(B1F3H8O4)] -1.6274918 1.9860499 -1.4469544 0.000055255 0.000004589 0.000023971 0.000005826 0.000009407 0.000000905 -0.000023234 0.000018398 0.000011030 -0.000010591 -0.000011642 -0.000009619 0.000006750 0.000001384 -0.000037488 0.000014007 0.000017883 0.000030302 0.000001738 0.000013775 0.000031248 0.000010128 0.000002325 0.000019014 -0.000026466 -0.000008162 -0.000046378 0.000006536 -0.000010035 -0.000006848 -0.000056037 -0.000028839 0.000002960 0.000022008 -0.000015349 -0.000017340 -0.000014225 0.000018017 -0.000002995 0.000013155 -0.000004950 -0.000017370 -0.000009860 0.000009290 0.000016389 0.000005009 -0.000016092 0.000002219 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:-.2714,-.5138,.8322;-.6273,-.3373,2.1691;.7566,-1.4719,.7078;-1.3782,-.9027,.0673;.2782,.796,.3289;.6,.7852,-.6468;-.3338,1.5928,.4699;1.2364,-2.0264,-1.0536;-1.2448,2.8593,.676;-1.2407,3.1413,1.6008;1.1465,.6996,-2.0757;1.2749,-.2721,-2.1932;-2.1659,2.636,.4848;.4568,.9495,-2.7047;1.5009,-2.0097,-1.9882;.8102,-2.5017,-2.4503; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF3 water 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:-.2714,-.5138,.8322;-.6273,-.3373,2.1691;.7566,-1.4719,.7078;-1.3782,-.9027,.0673;.2782,.796,.3289;.6,.7852,-.6468;-.3338,1.5928,.4699;1.2364,-2.0264,-1.0536;-1.2448,2.8593,.676;-1.2407,3.1413,1.6008;1.1465,.6996,-2.0757;1.2749,-.2721,-2.1932;-2.1659,2.636,.4848;.4568,.9495,-2.7047;1.5009,-2.0097,-1.9882;.8102,-2.5017,-2.4503; Optimization 4H2O-BF3/ CONF3 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 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/water/CONF3/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 11 11 12 15 2 3 4 5 6 7 11 9 15 10 13 12 14 15 16 1.3946 1.4107 1.4005 1.507 1.0274 1.0145 1.5322 1.5737 0.9714 0.9669 0.9669 0.9871 0.9663 1.7642 0.9658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 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 12 16 16 110.8832 110.9157 107.6538 109.8211 107.1627 110.3136 114.9758 114.5931 109.2164 110.9514 109.864 105.1002 102.2647 109.7549 105.6628 95.3867 104.8836 110.7674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 5 5 11 6 7 12 6 7 12 11 9 15 11 9 15 16 14 1 16 14 1 -1 -1 -1 -2 -2 -2 177.755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.389 167.9494 183.446 181.9197 186.1253 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 6 6 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 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 16 178.5149 -53.7144 59.1871 -173.0421 -60.3343 67.4365 74.8586 -41.331 -154.0635 89.7469 -19.3335 92.4334 -150.8222 -39.0553 -4.5262 102.0498 -117.689 -11.1129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00074 0.00212 0.00493 0.00686 0.00913 0.01073 0.01199 0.01431 0.01573 0.02147 0.02263 0.02449 0.02618 0.02898 0.03014 0.03067 0.03405 0.04693 0.06841 0.07467 0.07550 0.08662 0.08837 0.09559 0.10140 0.13845 0.17967 0.19104 0.27594 0.28865 0.32760 0.34333 0.38543 0.39786 0.45022 0.49468 0.52083 0.52314 0.52401 0.52556 0.70631 Angle between quadratic step and forces= 64.49 degrees. 1 2 3 0.00140005 0.00000255 0.00000000 0.00000218 0.00000037 0.00000037 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 2.63547 2.66581 2.64660 2.84778 1.94159 1.91720 2.89553 2.97380 1.83563 1.82722 1.82727 1.86538 1.82597 3.33385 1.82503 1.93528 1.93584 1.87891 1.91674 1.87034 1.92534 2.00671 2.00003 1.90619 1.93647 1.91749 1.83434 1.78486 1.91558 1.84416 1.66481 1.83056 1.93326 3.10241 3.13093 2.93127 3.20174 3.17510 3.24850 3.11567 -0.93749 1.03301 -3.02015 -1.05303 1.17699 1.30653 -0.72136 -2.68892 1.56638 -0.33743 1.61327 -2.63234 -0.68164 -0.07900 1.78111 -2.05406 -0.19396 -0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00004 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00016 0.00014 0.00006 -0.00016 0.00008 0.00040 -0.00017 -0.00000 0.00001 -0.00000 0.00001 -0.00004 -0.00055 0.00001 0.00004 0.00001 -0.00002 -0.00008 0.00017 -0.00012 -0.00025 -0.00031 0.00011 -0.00179 0.00157 -0.00003 0.00102 0.00198 0.00026 0.00034 0.00015 0.00082 -0.00089 0.00014 -0.00062 -0.00006 0.00010 0.00020 0.00089 0.00053 0.00076 0.00039 0.00082 0.00045 -0.00285 -0.00270 -0.00329 -0.00314 -0.00020 0.00117 0.00049 0.00186 0.00046 0.00082 -0.00219 -0.00184 -0.00003 -0.00016 0.00014 0.00006 -0.00016 0.00008 0.00040 -0.00017 -0.00000 0.00001 -0.00000 0.00001 -0.00004 -0.00055 0.00001 0.00004 0.00001 -0.00002 -0.00008 0.00017 -0.00012 -0.00025 -0.00031 0.00011 -0.00179 0.00157 -0.00003 0.00102 0.00198 0.00025 0.00034 0.00015 0.00082 -0.00089 0.00014 -0.00062 -0.00006 0.00010 0.00020 0.00089 0.00053 0.00076 0.00039 0.00082 0.00045 -0.00285 -0.00270 -0.00329 -0.00314 -0.00020 0.00117 0.00049 0.00186 0.00046 0.00082 -0.00219 -0.00184 2.63544 2.66565 2.64674 2.84783 1.94143 1.91728 2.89592 2.97364 1.83563 1.82723 1.82727 1.86539 1.82594 3.33330 1.82504 1.93532 1.93585 1.87890 1.91666 1.87052 1.92522 2.00646 1.99971 1.90630 1.93468 1.91906 1.83432 1.78587 1.91757 1.84442 1.66515 1.83072 1.93408 3.10152 3.13107 2.93065 3.20168 3.17520 3.24870 3.11656 -0.93697 1.03377 -3.01976 -1.05221 1.17744 1.30368 -0.72406 -2.69221 1.56324 -0.33763 1.61444 -2.63186 -0.67978 -0.07853 1.78192 -2.05625 -0.19580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000013 0.005918 0.001400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.784234e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 447.7122116647 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) -0.0141196655 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.394629 0.000000 1.410687 2.310332 0.000000 1.400519 2.302392 2.300292 0.000000 1.506980 2.343226 2.348543 2.387014 0.000000 2.152711 3.270398 2.637031 2.696661 1.027447 0.000000 2.138420 2.588172 3.261526 2.735038 1.014540 1.664666 0.000000 2.849191 4.088083 1.908014 3.058621 3.285639 2.911280 4.229073 0.000000 3.514212 3.581751 4.771308 3.813286 2.587888 3.074843 1.573668 5.746105 0.000000 3.858818 3.577755 5.105718 4.327284 3.070109 3.740499 2.121215 6.315679 0.966922 0.000000 3.455244 4.715908 3.551805 3.678796 2.558389 1.532248 3.077201 2.912650 4.237243 5.017749 0.000000 3.406289 4.759459 3.181875 3.542077 2.914672 1.991176 3.627371 2.092302 4.938270 5.689863 0.987116 0.000000 3.692110 3.747675 5.046371 3.649359 3.063351 3.515170 2.108436 5.973371 0.966948 1.535271 4.612836 5.241026 0.000000 3.896316 5.156043 4.195013 3.805478 3.042712 2.069371 3.334192 3.491364 4.239279 5.120849 0.966264 1.556624 4.460497 0.000000 3.651479 4.960732 2.848100 3.706648 3.838703 3.228355 4.731376 0.971375 6.192197 6.850577 2.733738 1.764200 6.414368 3.218742 0.000000 3.987050 5.299960 3.322210 3.699171 4.345333 3.755073 5.157636 1.535642 6.537355 7.243073 3.240631 2.292019 6.623361 3.478605 0.965765 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:.3315,-.9413,-.0158;1.4011,-1.7713,-.3503;-.8612,-1.3893,-.6214;.1638,-.8771,1.3732;.6248,.4285,-.5712;-.1089,1.1291,-.4082;1.5216,.8135,-.2938;-2.4856,-.5263,-.1144;2.9067,1.4471,.1019;3.6302,1.027,-.383;-1.2651,2.1163,-.2179;-2.0289,1.5144,-.0478;3.0935,1.2723,1.0344;-1.1382,2.6143,.6003;-3.1497,.1574,.0731;-3.4078,.0073,.9916; 1.7047734 1.0482506 0.7548700 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= 2.83D-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 -630.624008628025 -630.624008628 1 6.286066551040e+02 -2.393161078547e+03 6.862228862465e+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 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. 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= 2.27D+01 1.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.33D-14 1.96D-09 XBig12= 1.57D+00 1.67D-01. 48 vectors produced by pass 2 Test12= 1.33D-14 1.96D-09 XBig12= 2.90D-02 1.81D-02. 48 vectors produced by pass 3 Test12= 1.33D-14 1.96D-09 XBig12= 8.10D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 1.33D-14 1.96D-09 XBig12= 1.17D-07 4.67D-05. 33 vectors produced by pass 5 Test12= 1.33D-14 1.96D-09 XBig12= 1.53D-10 1.54D-06. 6 vectors produced by pass 6 Test12= 1.33D-14 1.96D-09 XBig12= 1.67D-13 5.24D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 279 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.633 0.088 58.241 -0.483 1.297 54.516 59.673 -0.482 54.574 -0.862 1.804 53.659 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3340S Fri Apr 21 10:24:21 2023 -24.65531 -24.64949 -24.64726 -19.16973 -19.15175 -19.13848 -19.13506 -6.87156 -1.20891 -1.16649 -1.16184 -1.06931 -1.03726 -1.02950 -1.01615 -0.59565 -0.58800 -0.55140 -0.54992 -0.53923 -0.53276 -0.50959 -0.50253 -0.44097 -0.43144 -0.42484 -0.41654 -0.41060 -0.40616 -0.39926 -0.38979 -0.37676 -0.36999 -0.34762 -0.33958 -0.32993 -0.00544 0.01580 0.02840 0.03750 0.07179 0.08845 0.10545 0.11864 0.12822 0.13170 0.14298 0.15555 0.15711 0.16496 0.16940 0.17964 0.19503 0.19940 0.20062 0.22160 0.22550 0.23242 0.24291 0.25110 0.25584 0.26757 0.27108 0.27671 0.28037 0.28749 0.29633 0.30075 0.31646 0.32150 0.33963 0.34706 0.35094 0.36700 0.37374 0.41519 0.44094 0.46569 0.47596 0.49596 0.50142 0.50525 0.51851 0.52854 0.53983 0.55273 0.56422 0.59566 0.62874 0.66019 0.67021 0.74033 0.91589 0.93158 0.93888 0.95157 0.97309 0.98028 0.99255 1.00782 1.01347 1.02623 1.07372 1.07888 1.09309 1.14497 1.22283 1.23687 1.24702 1.27059 1.27911 1.30211 1.32193 1.33441 1.35271 1.35560 1.36580 1.37301 1.38487 1.39556 1.40908 1.42192 1.44408 1.45376 1.47729 1.48459 1.53034 1.53742 1.55573 1.59476 1.62169 1.64117 1.65654 1.70665 1.75693 1.79338 1.86092 1.94305 1.96243 1.96661 2.00663 2.01111 2.03122 2.06218 2.06912 2.19524 2.25740 2.27525 2.30181 2.33888 2.38887 2.39282 2.56610 2.59144 2.60364 2.64513 2.68281 2.74029 2.81445 2.84925 3.08002 3.09766 3.11681 3.13519 3.16006 3.17991 3.20161 3.25232 3.29165 3.29768 3.31925 3.44372 3.60185 3.66437 3.69089 3.75572 3.77093 3.79218 3.79898 3.80912 3.82800 3.83185 3.86059 3.87631 3.88361 3.89583 3.90512 3.95730 3.96713 4.08177 4.24073 4.25574 4.37487 4.63298 4.64544 4.96554 4.98741 5.00010 5.06344 5.33764 5.36639 5.38926 5.51080 5.58397 5.60963 5.65018 5.74864 6.28705 6.29432 6.32762 6.36308 6.39246 6.43514 6.44891 6.56727 6.62264 14.52866 49.85853 49.87086 49.89639 49.93886 66.81629 66.82636 66.83807 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 0.921741 -0.408419 -0.425643 -0.400687 -0.887969 0.582659 0.590052 0.322297 -0.646827 0.334919 -0.747969 0.437508 0.332731 0.328725 -0.648697 0.315580 -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 0.921741 -0.408419 -0.425643 -0.400687 0.284742 0.020823 0.018264 -0.010820 -0.00000 1.23107680e+00 2.15734841e+00 1.58653740e+00 6.36328612e+01 8.76329279e-02 5.82414223e+01 -4.82722203e-01 1.29650687e+00 5.45164605e+01 -9.9985 -7.6481 -0.0009 -0.0006 0.0001 17.2044 28.9558 40.0984 60.9595 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 25.1558 39.9333 60.7268 72.4814 91.1035 95.9060 141.3741 220.4647 230.2516 244.0998 247.4684 304.9465 334.8297 356.6809 375.7282 391.0789 414.0192 476.1338 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13 0.124803e+01 0.096224 0.221564 14 0.121780e+01 0.085576 0.197045 15 0.119494e+01 0.077347 0.178099 16 0.117854e+01 0.071344 0.164276 17 0.115689e+01 0.063293 0.145739 18 0.111172e+01 0.045995 0.105908 19 0.110245e+01 0.042359 0.097535 20 0.109655e+01 0.040027 0.092166 21 0.109191e+01 0.038185 0.087925 22 0.108114e+01 0.033883 0.078019 0.100000e+01 0.000000 0.000000 0.651424e+08 7.813864 17.992086 0.747250e+06 5.873466 13.524155 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1291 5.4834 4.0326 7.4914 -30.9665 -54.1406 -47.9925 5.8840 -6.2899 5.9657 13.4000 -9.7741 -3.6260 5.8840 -6.2899 5.9657 82.5875 8.4860 4.6804 -11.3062 10.3616 34.3949 1.8667 7.0452 18.7343 -2.7233 -733.7958 -548.3277 -139.8912 69.1671 -77.3440 -12.5223 36.4169 -3.8960 13.7092 -276.6763 -135.0547 -109.3623 16.4704 -11.8396 10.2275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.6240086 2.806E-9 2.016E-5 0.1101657 0.1241071 -630.4999015 -630.4989573 -630.5554071 -5.5888239,4.3363797,1.2524442,-6.3912554,2.3450661,8.2577182 C01 [X(B1F3H8O4)] -1.6274924 1.9860499 -1.4469546 2.2909233 0.0535394 -0.0688466 0.0146027 2.3941775 -0.0384155 0.0140875 -0.0458196 2.3086507 -0.6313803 0.0071068 0.1990965 0.0204095 -0.6158493 -0.0639159 0.1752982 -0.051661 -1.2606173 -0.959749 0.3664065 0.1034199 0.3753098 -0.9667916 -0.0960165 0.0997065 -0.0872981 -0.7195782 -1.0360606 -0.1988894 -0.2542685 -0.1745291 -0.6946302 -0.0882306 -0.2905604 -0.1111179 -0.7774458 -1.0033399 0.0965269 0.3519025 0.0847834 -1.4938438 0.0704332 0.3579674 0.0573962 -1.3347563 0.5784081 0.0020488 -0.4227616 -0.0017613 0.3325241 0.0645337 -0.4503207 0.0615717 1.5389875 0.7766365 -0.5619999 -0.1014132 -0.5350964 1.1559551 0.2148641 -0.0961054 0.2119738 0.4065123 0.3799846 -0.0739662 -0.0129101 -0.0785105 0.4302937 0.0893483 -0.0726905 0.092288 0.6221477 -0.7789435 0.2295864 -0.0190029 0.2190415 -1.0920807 -0.0483539 -0.0328 -0.0329893 -0.6747851 0.365994 0.0295751 0.0575631 0.0082923 0.44134 -0.0055635 0.0235247 -0.013372 0.3661269 -0.7779766 0.0787837 0.2575562 0.0939769 -1.0889612 0.0474236 0.2826648 0.0097306 -1.1639772 0.4149431 -0.114746 -0.0411247 -0.1066658 1.0671497 -0.035238 -0.0271851 -0.054743 0.3677298 0.3465603 -0.0097124 0.0226768 -0.0010155 0.4255651 -0.0227239 0.0641075 -0.0251954 0.3980652 0.3704097 0.0101771 -0.0456493 -0.0208862 0.3966669 -0.0561513 -0.0545964 -0.0183423 0.3725914 -0.6678271 0.150466 -0.0123326 0.1669666 -1.0900588 -0.0223701 -0.0180376 -0.0145234 -0.8502935 0.3314174 -0.0649029 -0.0139055 -0.0649181 0.3985438 -0.0096236 0.0249395 0.0221015 0.4006418 55.9650852|-3.1064414|60.1149282|-2.12437|1.6562896|60.3107305 0.000055226 0.000004533 0.000023961 0.000005817 0.000009412 0.000000937 -0.000023221 0.000018387 0.000011025 -0.000010593 -0.000011640 -0.000009623 0.000006817 0.000001371 -0.000037424 0.000014041 0.000017882 0.000030182 0.000001661 0.000013870 0.000031261 0.000010105 0.000002345 0.000019091 -0.000026455 -0.000008183 -0.000046379 0.000006537 -0.000010038 -0.000006852 -0.000056054 -0.000028859 0.000002983 0.000022002 -0.000015323 -0.000017340 -0.000014220 0.000018018 -0.000002995 0.000013161 -0.000004955 -0.000017363 -0.000009779 0.000009305 0.000016359 0.000004955 -0.000016125 0.000002177 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:-.2714,-.5138,.8322;-.6273,-.3373,2.1691;.7566,-1.4719,.7078;-1.3782,-.9027,.0673;.2782,.796,.3289;.6,.7852,-.6468;-.3338,1.5928,.4699;1.2364,-2.0264,-1.0536;-1.2448,2.8593,.676;-1.2407,3.1413,1.6008;1.1465,.6996,-2.0757;1.2749,-.2721,-2.1932;-2.1659,2.636,.4848;.4568,.9495,-2.7047;1.5009,-2.0097,-1.9882;.8102,-2.5017,-2.4503; 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 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.2714,-.5138,.8322;-.6273,-.3373,2.1691;.7566,-1.4719,.7078;-1.3782,-.9027,.0673;.2782,.796,.3289;.6,.7852,-.6468;-.3338,1.5928,.4699;1.2364,-2.0264,-1.0536;-1.2448,2.8593,.676;-1.2407,3.1413,1.6008;1.1465,.6996,-2.0757;1.2749,-.2721,-2.1932;-2.1659,2.636,.4848;.4568,.9495,-2.7047;1.5009,-2.0097,-1.9882;.8102,-2.5017,-2.4503; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-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 4H2O-BF3/ CONF3 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 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 36 447.7122116647 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) -0.0141196655 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394629 0.000000 1.410687 2.310332 0.000000 1.400519 2.302392 2.300292 0.000000 1.506980 2.343226 2.348543 2.387014 0.000000 2.152711 3.270398 2.637031 2.696661 1.027447 0.000000 2.138420 2.588172 3.261526 2.735038 1.014540 1.664666 0.000000 2.849191 4.088083 1.908014 3.058621 3.285639 2.911280 4.229073 0.000000 3.514212 3.581751 4.771308 3.813286 2.587888 3.074843 1.573668 5.746105 0.000000 3.858818 3.577755 5.105718 4.327284 3.070109 3.740499 2.121215 6.315679 0.966922 0.000000 3.455244 4.715908 3.551805 3.678796 2.558389 1.532248 3.077201 2.912650 4.237243 5.017749 0.000000 3.406289 4.759459 3.181875 3.542077 2.914672 1.991176 3.627371 2.092302 4.938270 5.689863 0.987116 0.000000 3.692110 3.747675 5.046371 3.649359 3.063351 3.515170 2.108436 5.973371 0.966948 1.535271 4.612836 5.241026 0.000000 3.896316 5.156043 4.195013 3.805478 3.042712 2.069371 3.334192 3.491364 4.239279 5.120849 0.966264 1.556624 4.460497 0.000000 3.651479 4.960732 2.848100 3.706648 3.838703 3.228355 4.731376 0.971375 6.192197 6.850577 2.733738 1.764200 6.414368 3.218742 0.000000 3.987050 5.299960 3.322210 3.699171 4.345333 3.755073 5.157636 1.535642 6.537355 7.243073 3.240631 2.292019 6.623361 3.478605 0.965765 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:.3315,-.9413,-.0158;1.4011,-1.7713,-.3503;-.8612,-1.3893,-.6214;.1638,-.8771,1.3732;.6248,.4285,-.5712;-.1089,1.1291,-.4082;1.5216,.8135,-.2938;-2.4856,-.5263,-.1144;2.9067,1.4471,.1019;3.6302,1.027,-.383;-1.2651,2.1163,-.2179;-2.0289,1.5144,-.0478;3.0935,1.2723,1.0344;-1.1382,2.6143,.6003;-3.1497,.1574,.0731;-3.4078,.0073,.9916; 1.7047734 1.0482506 0.7548700 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= 2.83D-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 -630.624008628022 -630.624008628 1 6.286066373503e+02 -2.393161073344e+03 6.862228987980e+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. PT78.500S Fri Apr 21 10:24:42 2023 -24.65531 -24.64949 -24.64726 -19.16973 -19.15175 -19.13848 -19.13506 -6.87156 -1.20891 -1.16649 -1.16184 -1.06931 -1.03726 -1.02950 -1.01615 -0.59565 -0.58800 -0.55140 -0.54992 -0.53923 -0.53276 -0.50959 -0.50253 -0.44097 -0.43144 -0.42484 -0.41654 -0.41060 -0.40616 -0.39926 -0.38979 -0.37676 -0.36999 -0.34762 -0.33958 -0.32993 -0.00544 0.01580 0.02840 0.03750 0.07179 0.08845 0.10545 0.11864 0.12822 0.13170 0.14298 0.15555 0.15711 0.16496 0.16940 0.17964 0.19503 0.19940 0.20062 0.22160 0.22550 0.23242 0.24291 0.25110 0.25584 0.26757 0.27108 0.27671 0.28037 0.28749 0.29633 0.30075 0.31646 0.32150 0.33963 0.34706 0.35094 0.36700 0.37374 0.41519 0.44094 0.46569 0.47596 0.49596 0.50142 0.50525 0.51851 0.52854 0.53983 0.55273 0.56422 0.59566 0.62874 0.66019 0.67021 0.74033 0.91589 0.93158 0.93888 0.95157 0.97309 0.98028 0.99255 1.00782 1.01347 1.02623 1.07372 1.07888 1.09309 1.14497 1.22283 1.23687 1.24702 1.27059 1.27911 1.30211 1.32193 1.33441 1.35271 1.35560 1.36580 1.37301 1.38487 1.39556 1.40908 1.42192 1.44408 1.45376 1.47729 1.48459 1.53034 1.53742 1.55573 1.59476 1.62169 1.64117 1.65654 1.70665 1.75693 1.79338 1.86092 1.94305 1.96243 1.96661 2.00663 2.01111 2.03122 2.06218 2.06912 2.19524 2.25740 2.27525 2.30181 2.33888 2.38887 2.39282 2.56610 2.59144 2.60364 2.64513 2.68281 2.74029 2.81445 2.84925 3.08002 3.09766 3.11681 3.13519 3.16006 3.17991 3.20161 3.25232 3.29165 3.29768 3.31925 3.44372 3.60185 3.66437 3.69089 3.75572 3.77093 3.79218 3.79898 3.80912 3.82800 3.83185 3.86059 3.87631 3.88361 3.89583 3.90512 3.95730 3.96713 4.08177 4.24073 4.25574 4.37487 4.63298 4.64544 4.96554 4.98741 5.00010 5.06344 5.33764 5.36639 5.38927 5.51080 5.58397 5.60963 5.65018 5.74864 6.28705 6.29432 6.32762 6.36308 6.39246 6.43514 6.44891 6.56728 6.62264 14.52866 49.85853 49.87086 49.89639 49.93886 66.81629 66.82636 66.83807 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 0.921741 -0.408419 -0.425643 -0.400687 -0.887968 0.582659 0.590051 0.322297 -0.646827 0.334919 -0.747969 0.437508 0.332731 0.328725 -0.648696 0.315579 -0.00000 3.1291 5.4834 4.0326 7.4914 -30.9665 -54.1406 -47.9925 5.8840 -6.2899 5.9657 13.4000 -9.7741 -3.6260 5.8840 -6.2899 5.9657 82.5875 8.4860 4.6804 -11.3062 10.3616 34.3949 1.8667 7.0452 18.7343 -2.7233 -733.7960 -548.3278 -139.8912 69.1670 -77.3439 -12.5223 36.4169 -3.8959 13.7092 -276.6764 -135.0547 -109.3623 16.4704 -11.8396 10.2275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.6240086 RMSD=4.020e-09 Dipole=-1.6274916,1.9860498,-1.4469543 Quadrupole=-5.5888213,4.3363757,1.2524456,-6.3912569,2.3450644,8.2577198 PG=C01 [X(B1F3H8O4)] 0 -0.2713621517 -0.5138125423 0.8322425908 0 -0.6273348682 -0.3373406208 2.1690790676 0 0.7565713279 -1.47188989 0.7078342893 0 -1.3781643586 -0.9027413702 0.0672734307 0 0.2782444704 0.7959902292 0.3289170754 0 0.599964717 0.7851806365 -0.6468019066 0 -0.3337689725 1.5927641645 0.4699180865 0 1.2364364405 -2.0263927072 -1.0536346639 0 -1.2447564135 2.8592824994 0.6759843572 0 -1.2406635284 3.1413464452 1.6008417894 0 1.1464757989 0.6995563634 -2.0757094429 0 1.2748959924 -0.2720897479 -2.193226 0 -2.1659478611 2.6360290118 0.4847944427 0 0.4568329012 0.9494990344 -2.7046674095 0 1.5009113602 -2.0096938505 -1.9881628745 0 0.8102249858 -2.5017452627 -2.4502660453 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 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.2714,-.5138,.8322;-.6273,-.3373,2.1691;.7566,-1.4719,.7078;-1.3782,-.9027,.0673;.2782,.796,.3289;.6,.7852,-.6468;-.3338,1.5928,.4699;1.2364,-2.0264,-1.0536;-1.2448,2.8593,.676;-1.2407,3.1413,1.6008;1.1465,.6996,-2.0757;1.2749,-.2721,-2.1932;-2.1659,2.636,.4848;.4568,.9495,-2.7047;1.5009,-2.0097,-1.9882;.8102,-2.5017,-2.4503; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-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 4H2O-BF3/ CONF3 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 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 36 447.7122116647 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) -0.0141196655 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394629 0.000000 1.410687 2.310332 0.000000 1.400519 2.302392 2.300292 0.000000 1.506980 2.343226 2.348543 2.387014 0.000000 2.152711 3.270398 2.637031 2.696661 1.027447 0.000000 2.138420 2.588172 3.261526 2.735038 1.014540 1.664666 0.000000 2.849191 4.088083 1.908014 3.058621 3.285639 2.911280 4.229073 0.000000 3.514212 3.581751 4.771308 3.813286 2.587888 3.074843 1.573668 5.746105 0.000000 3.858818 3.577755 5.105718 4.327284 3.070109 3.740499 2.121215 6.315679 0.966922 0.000000 3.455244 4.715908 3.551805 3.678796 2.558389 1.532248 3.077201 2.912650 4.237243 5.017749 0.000000 3.406289 4.759459 3.181875 3.542077 2.914672 1.991176 3.627371 2.092302 4.938270 5.689863 0.987116 0.000000 3.692110 3.747675 5.046371 3.649359 3.063351 3.515170 2.108436 5.973371 0.966948 1.535271 4.612836 5.241026 0.000000 3.896316 5.156043 4.195013 3.805478 3.042712 2.069371 3.334192 3.491364 4.239279 5.120849 0.966264 1.556624 4.460497 0.000000 3.651479 4.960732 2.848100 3.706648 3.838703 3.228355 4.731376 0.971375 6.192197 6.850577 2.733738 1.764200 6.414368 3.218742 0.000000 3.987050 5.299960 3.322210 3.699171 4.345333 3.755073 5.157636 1.535642 6.537355 7.243073 3.240631 2.292019 6.623361 3.478605 0.965765 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:.3315,-.9413,-.0158;1.4011,-1.7713,-.3503;-.8612,-1.3893,-.6214;.1638,-.8771,1.3732;.6248,.4285,-.5712;-.1089,1.1291,-.4082;1.5216,.8135,-.2938;-2.4856,-.5263,-.1144;2.9067,1.4471,.1019;3.6302,1.027,-.383;-1.2651,2.1163,-.2179;-2.0289,1.5144,-.0478;3.0935,1.2723,1.0344;-1.1382,2.6143,.6003;-3.1497,.1574,.0731;-3.4078,.0073,.9916; 1.7047734 1.0482506 0.7548700 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= 2.83D-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 -630.624008628022 -630.624008628 1 6.286066373503e+02 -2.393161073344e+03 6.862228987980e+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 7.9475 156.00 0.0537 0.000 36 37 0.63769 36 38 -0.28030 -630.331944707 2 Singlet-A 8.1866 151.45 0.0856 0.000 34 37 0.11362 34 38 0.11763 35 37 0.65280 36 38 -0.10932 3 Singlet-A 8.3190 149.04 0.0533 0.000 34 37 0.63204 34 38 0.22448 35 37 -0.12170 35 38 0.14002 4 Singlet-A 8.6913 142.65 0.0089 0.000 35 37 0.12216 36 37 0.28759 36 38 0.62383 5 Singlet-A 8.9074 139.19 0.0182 0.000 33 37 -0.39591 34 37 -0.15085 35 37 0.11074 35 38 0.52292 6 Singlet-A 9.0394 137.16 0.0242 0.000 33 37 0.48226 34 38 -0.28065 35 37 0.10414 35 38 0.40368 7 Singlet-A 9.0989 136.26 0.0049 0.000 34 38 -0.14753 35 38 -0.10708 36 39 0.65008 8 Singlet-A 9.1579 135.38 0.0014 0.000 32 37 0.13820 33 37 0.30394 34 37 -0.21786 34 38 0.54057 36 39 0.15948 9 Singlet-A 9.2334 134.28 0.0021 0.000 32 37 0.67966 34 38 -0.11600 10 Singlet-A 9.3196 133.04 0.0096 0.000 35 39 0.65169 35 41 0.11212 36 39 0.12240 11 Singlet-A 9.3380 132.77 0.0033 0.000 36 40 0.69182 12 Singlet-A 9.5685 129.58 0.0059 0.000 34 39 0.16683 35 40 0.67491 13 Singlet-A 9.5864 129.33 0.0020 0.000 31 37 -0.20095 34 39 0.63134 35 40 -0.17852 14 Singlet-A 9.6010 129.14 0.0267 0.000 31 37 0.64153 34 39 0.21061 15 Singlet-A 9.7192 127.57 0.0035 0.000 33 38 0.68879 16 Singlet-A 9.7660 126.95 0.0065 0.000 34 40 0.68527 17 Singlet-A 9.8314 126.11 0.0061 0.000 30 37 0.61108 32 38 0.28300 18 Singlet-A 9.9229 124.95 0.0287 0.000 29 37 -0.23831 30 37 -0.30546 32 38 0.53932 19 Singlet-A 9.9726 124.33 0.0870 0.000 28 37 -0.13467 29 37 0.42947 31 38 0.21992 32 38 0.28733 33 39 -0.11631 36 41 0.30357 20 Singlet-A 10.0361 123.54 0.0123 0.000 28 37 0.19984 29 37 0.26548 31 38 0.15361 33 39 0.47206 35 41 0.15079 36 41 -0.26305 PT3085.700S Fri Apr 21 10:37:36 2023 -24.65531 -24.64949 -24.64726 -19.16973 -19.15175 -19.13848 -19.13506 -6.87156 -1.20891 -1.16649 -1.16184 -1.06931 -1.03726 -1.02950 -1.01615 -0.59565 -0.58800 -0.55140 -0.54992 -0.53923 -0.53276 -0.50959 -0.50253 -0.44097 -0.43144 -0.42484 -0.41654 -0.41060 -0.40616 -0.39926 -0.38979 -0.37676 -0.36999 -0.34762 -0.33958 -0.32993 -0.00544 0.01580 0.02840 0.03750 0.07179 0.08845 0.10545 0.11864 0.12822 0.13170 0.14298 0.15555 0.15711 0.16496 0.16940 0.17964 0.19503 0.19940 0.20062 0.22160 0.22550 0.23242 0.24291 0.25110 0.25584 0.26757 0.27108 0.27671 0.28037 0.28749 0.29633 0.30075 0.31646 0.32150 0.33963 0.34706 0.35094 0.36700 0.37374 0.41519 0.44094 0.46569 0.47596 0.49596 0.50142 0.50525 0.51851 0.52854 0.53983 0.55273 0.56422 0.59566 0.62874 0.66019 0.67021 0.74033 0.91589 0.93158 0.93888 0.95157 0.97309 0.98028 0.99255 1.00782 1.01347 1.02623 1.07372 1.07888 1.09309 1.14497 1.22283 1.23687 1.24702 1.27059 1.27911 1.30211 1.32193 1.33441 1.35271 1.35560 1.36580 1.37301 1.38487 1.39556 1.40908 1.42192 1.44408 1.45376 1.47729 1.48459 1.53034 1.53742 1.55573 1.59476 1.62169 1.64117 1.65654 1.70665 1.75693 1.79338 1.86092 1.94305 1.96243 1.96661 2.00663 2.01111 2.03122 2.06218 2.06912 2.19524 2.25740 2.27525 2.30181 2.33888 2.38887 2.39282 2.56610 2.59144 2.60364 2.64513 2.68281 2.74029 2.81445 2.84925 3.08002 3.09766 3.11681 3.13519 3.16006 3.17991 3.20161 3.25232 3.29165 3.29768 3.31925 3.44372 3.60185 3.66437 3.69089 3.75572 3.77093 3.79218 3.79898 3.80912 3.82800 3.83185 3.86059 3.87631 3.88361 3.89583 3.90512 3.95730 3.96713 4.08177 4.24073 4.25574 4.37487 4.63298 4.64544 4.96554 4.98741 5.00010 5.06344 5.33764 5.36639 5.38927 5.51080 5.58397 5.60963 5.65018 5.74864 6.28705 6.29432 6.32762 6.36308 6.39246 6.43514 6.44891 6.56728 6.62264 14.52866 49.85853 49.87086 49.89639 49.93886 66.81629 66.82636 66.83807 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 0.921741 -0.408419 -0.425643 -0.400687 -0.887968 0.582659 0.590051 0.322297 -0.646827 0.334919 -0.747969 0.437508 0.332731 0.328725 -0.648696 0.315579 -0.00000 3.1291 5.4834 4.0326 7.4914 -30.9665 -54.1406 -47.9925 5.8840 -6.2899 5.9657 13.4000 -9.7741 -3.6260 5.8840 -6.2899 5.9657 82.5875 8.4860 4.6804 -11.3062 10.3616 34.3949 1.8667 7.0452 18.7343 -2.7233 -733.7960 -548.3278 -139.8912 69.1670 -77.3439 -12.5223 36.4169 -3.8959 13.7092 -276.6764 -135.0547 -109.3623 16.4704 -11.8396 10.2275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 Electronicspectrum 4H2O-BF3/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.6240086 RMSD=4.020e-09 PG=C01 [X(B1F3H8O4)] 0 -0.2713621517 -0.5138125423 0.8322425908 0 -0.6273348682 -0.3373406208 2.1690790676 0 0.7565713279 -1.47188989 0.7078342893 0 -1.3781643586 -0.9027413702 0.0672734307 0 0.2782444704 0.7959902292 0.3289170754 0 0.599964717 0.7851806365 -0.6468019066 0 -0.3337689725 1.5927641645 0.4699180865 0 1.2364364405 -2.0263927072 -1.0536346639 0 -1.2447564135 2.8592824994 0.6759843572 0 -1.2406635284 3.1413464452 1.6008417894 0 1.1464757989 0.6995563634 -2.0757094429 0 1.2748959924 -0.2720897479 -2.193226 0 -2.1659478611 2.6360290118 0.4847944427 0 0.4568329012 0.9494990344 -2.7046674095 0 1.5009113602 -2.0096938505 -1.9881628745 0 0.8102249858 -2.5017452627 -2.4502660453 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 scrf=(smd,Solvent=Water) 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:-.2714,-.5138,.8322;-.6273,-.3373,2.1691;.7566,-1.4719,.7078;-1.3782,-.9027,.0673;.2782,.796,.3289;.6,.7852,-.6468;-.3338,1.5928,.4699;1.2364,-2.0264,-1.0536;-1.2448,2.8593,.676;-1.2407,3.1413,1.6008;1.1465,.6996,-2.0757;1.2749,-.2721,-2.1932;-2.1659,2.636,.4848;.4568,.9495,-2.7047;1.5009,-2.0097,-1.9882;.8102,-2.5017,-2.4503; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-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 4H2O-BF3/ CONF3 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 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 36 447.7122116647 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) -0.0141196655 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394629 0.000000 1.410687 2.310332 0.000000 1.400519 2.302392 2.300292 0.000000 1.506980 2.343226 2.348543 2.387014 0.000000 2.152711 3.270398 2.637031 2.696661 1.027447 0.000000 2.138420 2.588172 3.261526 2.735038 1.014540 1.664666 0.000000 2.849191 4.088083 1.908014 3.058621 3.285639 2.911280 4.229073 0.000000 3.514212 3.581751 4.771308 3.813286 2.587888 3.074843 1.573668 5.746105 0.000000 3.858818 3.577755 5.105718 4.327284 3.070109 3.740499 2.121215 6.315679 0.966922 0.000000 3.455244 4.715908 3.551805 3.678796 2.558389 1.532248 3.077201 2.912650 4.237243 5.017749 0.000000 3.406289 4.759459 3.181875 3.542077 2.914672 1.991176 3.627371 2.092302 4.938270 5.689863 0.987116 0.000000 3.692110 3.747675 5.046371 3.649359 3.063351 3.515170 2.108436 5.973371 0.966948 1.535271 4.612836 5.241026 0.000000 3.896316 5.156043 4.195013 3.805478 3.042712 2.069371 3.334192 3.491364 4.239279 5.120849 0.966264 1.556624 4.460497 0.000000 3.651479 4.960732 2.848100 3.706648 3.838703 3.228355 4.731376 0.971375 6.192197 6.850577 2.733738 1.764200 6.414368 3.218742 0.000000 3.987050 5.299960 3.322210 3.699171 4.345333 3.755073 5.157636 1.535642 6.537355 7.243073 3.240631 2.292019 6.623361 3.478605 0.965765 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:.3315,-.9413,-.0158;1.4011,-1.7713,-.3503;-.8612,-1.3893,-.6214;.1638,-.8771,1.3732;.6248,.4285,-.5712;-.1089,1.1291,-.4082;1.5216,.8135,-.2938;-2.4856,-.5263,-.1144;2.9067,1.4471,.1019;3.6302,1.027,-.383;-1.2651,2.1163,-.2179;-2.0289,1.5144,-.0478;3.0935,1.2723,1.0344;-1.1382,2.6143,.6003;-3.1497,.1574,.0731;-3.4078,.0073,.9916; 1.7047734 1.0482506 0.7548700 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= 5.84D-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 -630.627081051854 -630.642161409757 -0.015080357903 -630.657470121993 -0.015308712237 -630.657608471598 -0.000138349605 -630.657617203962 -0.000008732364 -630.657617906571 -0.000000702608 -630.657617938643 -0.000000032073 -630.657617945692 -0.000000007049 -630.657617945709 -0.000000000017 -630.657617945779 -0.000000000070 -630.657617946 10 6.285103636582e+02 -2.393330634325e+03 6.864551241528e+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. PT1444.500S Fri Apr 21 10:43:38 2023 -24.65328 -24.64746 -24.64514 -19.16758 -19.15132 -19.13810 -19.13473 -6.86084 -1.20483 -1.16318 -1.15846 -1.06705 -1.03604 -1.02815 -1.01483 -0.59215 -0.58570 -0.55015 -0.54837 -0.53728 -0.52997 -0.50651 -0.49956 -0.44017 -0.43031 -0.42334 -0.41606 -0.40995 -0.40567 -0.39840 -0.38913 -0.37594 -0.36942 -0.34766 -0.33948 -0.33010 -0.00599 0.01508 0.02780 0.03676 0.06899 0.08683 0.10081 0.11419 0.12510 0.12819 0.14056 0.15301 0.15554 0.16152 0.16765 0.17805 0.19104 0.19264 0.19712 0.21251 0.21347 0.22612 0.23733 0.23886 0.24786 0.25190 0.26034 0.26424 0.27358 0.28227 0.28365 0.29236 0.29742 0.30868 0.32860 0.33857 0.34809 0.35835 0.37314 0.38102 0.41321 0.42213 0.43546 0.44571 0.44887 0.46121 0.47580 0.49556 0.51389 0.51845 0.52532 0.53581 0.54888 0.55772 0.58479 0.59666 0.61210 0.62485 0.64328 0.65821 0.66887 0.67865 0.69429 0.70827 0.72243 0.75107 0.75899 0.79711 0.80310 0.82625 0.83356 0.84471 0.85737 0.88623 0.89769 0.91971 0.92073 0.93979 0.96722 0.97646 0.98268 0.99598 1.01209 1.02063 1.03256 1.04650 1.07158 1.07308 1.09967 1.10902 1.12900 1.14358 1.15321 1.17475 1.17964 1.18888 1.19841 1.21420 1.22304 1.23377 1.25051 1.25787 1.27764 1.28832 1.29306 1.30484 1.32420 1.33437 1.34100 1.34980 1.37293 1.37605 1.39645 1.39743 1.40950 1.42456 1.43222 1.45255 1.47120 1.48603 1.52030 1.53000 1.53960 1.56206 1.57983 1.58164 1.60412 1.61825 1.64129 1.65154 1.66150 1.67126 1.68144 1.70408 1.71795 1.77584 1.77781 1.79177 1.83735 1.85754 1.89676 1.99233 2.01931 2.03452 2.07865 2.10113 2.15999 2.17978 2.26274 2.26753 2.28277 2.30152 2.39500 2.51051 2.55487 2.59182 2.63101 2.68778 2.70796 2.71562 2.73086 2.78346 2.79043 2.79824 2.83202 2.84249 2.95938 3.03490 3.10273 3.12336 3.14164 3.17092 3.20097 3.23348 3.27594 3.28447 3.31116 3.34530 3.35711 3.36734 3.39330 3.42274 3.44861 3.45072 3.46586 3.51321 3.53428 3.60026 3.63459 3.65816 3.66626 3.70680 3.77575 3.82302 3.99643 4.01325 4.02455 4.04379 4.08398 4.12880 4.14520 4.18046 4.22607 4.25033 4.27627 4.35671 4.41851 4.56074 4.60690 4.62160 4.63166 4.64069 4.64977 4.65950 4.68764 4.70652 4.71439 4.72955 4.73936 4.75011 4.76514 4.78453 4.80700 4.84752 4.87487 4.88168 4.93943 4.94600 4.95747 4.98718 5.01664 5.03089 5.05522 5.08614 5.11326 5.11902 5.15057 5.16274 5.18109 5.21345 5.21852 5.25502 5.26806 5.29959 5.30615 5.34400 5.36550 5.39387 5.41779 5.43447 5.44477 5.50791 5.55863 5.57891 5.58149 5.60203 5.62276 5.64515 5.69680 5.71821 5.71917 5.75292 5.79985 5.81001 5.88144 5.91988 6.06416 6.35992 6.41366 6.45845 6.47011 6.50536 6.54553 6.64178 6.64537 6.64597 6.64757 6.65771 6.70541 6.71656 6.74181 6.76429 6.77377 6.86559 6.90818 6.91433 6.93425 6.94882 6.98310 6.98440 7.00352 7.00844 7.04086 7.08113 7.13709 7.16280 7.21555 7.33940 7.35464 7.40346 7.41490 7.43721 7.63673 8.02542 8.03800 14.35792 14.38236 14.39039 14.40022 14.40532 14.41118 14.41436 14.43947 14.44730 14.45972 14.47729 14.56931 14.64876 14.67008 14.68181 14.78074 14.95318 15.04254 15.05246 15.07626 15.98029 19.31707 19.33030 19.34382 19.35990 19.36122 19.37675 19.39139 19.39298 19.43614 19.44783 19.46325 19.53903 19.57047 19.60377 19.61222 49.98056 50.00261 50.02583 50.09306 66.97862 67.06070 67.06875 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 1.251616 -0.475983 -0.440588 -0.476254 -1.146347 0.677359 0.655218 0.377812 -0.607061 0.297372 -0.798178 0.499453 0.296421 0.291759 -0.690826 0.288226 -0.00000 3.0276 5.5906 3.7887 7.4010 -30.7390 -53.5300 -47.6818 5.7896 -6.0088 5.7181 13.2446 -9.5464 -3.6982 5.7896 -6.0088 5.7181 79.2300 9.3694 4.4753 -10.7512 11.1708 32.8065 1.7679 7.0913 17.9160 -2.5564 -730.1169 -543.8096 -139.5323 66.0117 -75.1154 -11.3406 34.9011 -3.5964 13.2906 -275.0400 -134.7225 -108.6193 15.3087 -11.0834 9.9557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.6576179 RMSD=2.756e-09 Dipole=-1.518978,2.0129836,-1.4557082 Quadrupole=-5.4181276,4.3049584,1.1131693,-6.3021007,2.1553656,8.0673397 PG=C01 [X(B1F3H8O4)] 0 -0.2713621517 -0.5138125423 0.8322425908 0 -0.6273348682 -0.3373406208 2.1690790676 0 0.7565713279 -1.47188989 0.7078342893 0 -1.3781643586 -0.9027413702 0.0672734307 0 0.2782444704 0.7959902292 0.3289170754 0 0.599964717 0.7851806365 -0.6468019066 0 -0.3337689725 1.5927641645 0.4699180865 0 1.2364364405 -2.0263927072 -1.0536346639 0 -1.2447564135 2.8592824994 0.6759843572 0 -1.2406635284 3.1413464452 1.6008417894 0 1.1464757989 0.6995563634 -2.0757094429 0 1.2748959924 -0.2720897479 -2.193226 0 -2.1659478611 2.6360290118 0.4847944427 0 0.4568329012 0.9494990344 -2.7046674095 0 1.5009113602 -2.0096938505 -1.9881628745 0 0.8102249858 -2.5017452627 -2.4502660453