Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF4 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:.5588,-.9533,-.2145;.1708,-1.0669,1.1168;1.8578,-1.4121,-.3799;-.326,-1.6399,-1.033;.538,.4912,-.6516;1.3364,1.0424,-.3443;-.3411,1.0234,-.4735;-2.8167,-.5554,1.2871;-1.5782,1.7607,-.2508;-1.4455,2.3231,.521;2.5786,1.8456,.0789;3.3293,1.4314,-.3632;-2.2371,1.0794,.0353;2.7275,1.6752,1.0166;-3.2541,-.1946,.5081;-3.1128,-.8652,-.169; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5067544/Gau-8303.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5067544/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/water/CONF4/ #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/ CONF4 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 13 15 2 3 4 5 6 7 11 9 15 10 13 12 14 15 16 1.3913 1.3875 1.3872 1.5093 1.0177 1.043 1.5386 1.4572 0.9635 0.9641 0.99 0.9647 0.9645 1.6974 0.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 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 13 16 16 110.372 110.258 110.5737 111.2942 107.1517 107.0996 114.8354 116.7798 109.4727 107.497 105.1238 105.1659 106.147 107.4494 104.4472 103.5498 103.9497 103.812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 7 13 11 9 15 11 9 15 3 16 1 3 16 1 -1 -1 -1 -2 -2 -2 178.5143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.637 174.7617 178.1038 181.1635 180.3996 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 10 10 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 78.2162 -51.9525 -42.1138 -172.2824 -161.6241 68.2072 102.6206 -9.2217 -30.5223 -142.3645 63.0933 -47.9952 -162.4222 86.4892 58.7309 -48.8811 -53.7507 -161.3626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 352 232 445.7510864833 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= 2.81D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Berny optimization. local minimum Step number 26 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00182 0.00307 0.00692 0.01337 0.01529 0.01960 0.02277 0.02648 0.02982 0.03480 0.04136 0.04408 0.05642 0.06835 0.07402 0.08217 0.09563 0.11267 0.11755 0.11958 0.12542 0.12878 0.14240 0.15208 0.15836 0.19582 0.25087 0.25772 0.27240 0.39713 0.42745 0.45232 0.47367 0.47467 0.48903 0.54558 0.54652 0.54688 0.55283 0.56414 0.68989 -3.98561535e-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 2.64656 2.63545 2.66562 2.84808 1.91723 1.94137 2.97398 2.89636 1.82505 1.82593 1.86543 1.82722 1.82726 3.33306 1.83563 1.93591 1.91677 1.92522 1.93531 1.87881 1.87043 1.99950 2.00624 1.90621 1.91702 1.78566 1.84438 1.93548 1.91864 1.83431 1.93248 1.83064 1.66506 3.16657 3.08830 2.93101 3.11911 3.18127 3.24847 1.17733 -1.05179 -0.93710 3.11697 -3.01979 1.03428 1.61342 -0.33831 -0.68029 -2.63202 1.30595 -0.72198 -2.69054 1.56471 1.78170 -0.07845 -0.19534 -2.05549 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 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 -0.00004 0.00002 -0.00000 0.00004 -0.00003 -0.00005 0.00019 0.00023 -0.00000 -0.00001 0.00003 -0.00000 -0.00001 -0.00047 -0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00010 -0.00013 -0.00001 0.00032 0.00011 0.00002 -0.00017 0.00021 -0.00000 0.00040 -0.00001 -0.00002 -0.00001 -0.00008 0.00007 -0.00018 0.00009 0.00009 -0.00031 -0.00009 -0.00030 -0.00008 -0.00028 -0.00005 0.00045 0.00026 0.00068 0.00048 -0.00058 -0.00061 -0.00077 -0.00081 -0.00019 -0.00023 -0.00065 -0.00070 0.00010 -0.00001 0.00001 -0.00015 0.00002 0.00001 -0.00012 -0.00007 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00012 -0.00000 -0.00004 -0.00006 0.00000 0.00001 0.00005 0.00005 0.00012 0.00008 0.00005 0.00005 0.00008 0.00001 -0.00016 0.00005 0.00000 0.00016 0.00004 -0.00003 0.00006 -0.00002 -0.00022 0.00017 -0.00021 0.00006 0.00009 -0.00017 0.00011 -0.00016 0.00005 -0.00022 0.00021 0.00018 0.00002 -0.00002 -0.00012 -0.00007 0.00007 0.00012 0.00015 0.00012 0.00010 0.00008 0.00006 0.00001 0.00001 -0.00011 -0.00001 -0.00004 0.00007 0.00015 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00035 -0.00000 -0.00005 -0.00003 0.00001 -0.00000 0.00004 0.00003 0.00002 -0.00005 0.00004 0.00037 0.00019 0.00002 -0.00032 0.00026 0.00000 0.00056 0.00002 -0.00004 0.00006 -0.00011 -0.00014 -0.00001 -0.00012 0.00015 -0.00022 -0.00026 -0.00019 -0.00023 -0.00023 -0.00027 0.00066 0.00043 0.00069 0.00046 -0.00069 -0.00068 -0.00070 -0.00069 -0.00004 -0.00011 -0.00055 -0.00062 2.64661 2.63546 2.66563 2.84797 1.91722 1.94132 2.97405 2.89652 1.82504 1.82592 1.86545 1.82722 1.82726 3.33271 1.83563 1.93586 1.91674 1.92523 1.93530 1.87886 1.87046 1.99952 2.00619 1.90625 1.91739 1.78585 1.84440 1.93516 1.91890 1.83431 1.93304 1.83067 1.66501 3.16663 3.08820 2.93087 3.11911 3.18115 3.24863 1.17711 -1.05205 -0.93730 3.11673 -3.02002 1.03401 1.61408 -0.33788 -0.67960 -2.63156 1.30526 -0.72266 -2.69125 1.56402 1.78165 -0.07856 -0.19589 -2.05611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.001217 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.854370e-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 13 15 2 3 4 5 6 7 11 9 15 10 13 12 14 15 16 1.4005 1.3946 1.4106 1.5071 1.0146 1.0273 1.5738 1.5327 0.9658 0.9662 0.9871 0.9669 0.9669 1.7638 0.9714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 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 13 16 16 110.9195 109.8226 110.307 110.8849 107.6481 107.1678 114.5629 114.9491 109.2176 109.8371 102.3109 105.6749 110.8951 109.9299 105.0983 110.7229 104.8882 95.4007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 7 11 9 15 11 9 3 16 1 3 16 -1 -1 -1 -2 -2 181.431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.9466 167.9346 178.712 182.2731 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 10 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 67.456 -60.263 -53.6921 178.589 -173.0215 59.2596 92.4422 -19.3836 -38.9777 -150.8035 74.8257 -41.3665 -154.1567 89.6511 102.0838 -4.4948 -11.1923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0138596928 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:.5588,-.9533,-.2145;.1708,-1.0669,1.1168;1.8578,-1.4121,-.3799;-.326,-1.6399,-1.033;.538,.4912,-.6516;1.3364,1.0424,-.3442;-.3411,1.0234,-.4735;-2.8167,-.5554,1.2871;-1.5782,1.7607,-.2508;-1.4455,2.3231,.521;2.5786,1.8456,.0789;3.3293,1.4314,-.3632;-2.2371,1.0794,.0353;2.7275,1.6752,1.0165;-3.2541,-.1946,.5081;-3.1128,-.8652,-.169; 0.000000 1.391333 0.000000 1.387519 2.281466 0.000000 1.387201 2.279626 2.290747 0.000000 1.509267 2.385278 2.332001 2.330972 0.000000 2.145699 2.818207 2.509464 3.229957 1.017748 0.000000 2.187269 2.675880 3.282625 2.721469 1.042967 1.682644 0.000000 3.715889 3.035818 5.036312 3.572560 4.013472 4.739510 3.423568 0.000000 3.454539 3.595106 4.678605 3.707289 2.500078 3.003280 1.457226 3.043611 0.000000 3.910626 3.802589 5.067069 4.401554 2.943654 3.182480 1.974315 3.279133 0.964148 0.000000 3.463967 3.918820 3.367850 4.671362 2.555812 1.538563 3.083165 6.027750 4.170675 4.076371 0.000000 3.658475 4.290476 3.201734 4.821104 2.959544 2.030602 3.694716 6.666707 4.919818 4.937208 0.964691 0.000000 3.465711 3.402071 4.811220 3.491143 2.918655 3.593774 1.963797 2.139061 0.990036 1.552159 4.876395 5.591713 0.000000 3.623250 3.750524 3.498288 4.951270 2.996497 2.046344 3.473037 5.982308 4.489195 4.252042 0.964546 1.524883 5.095607 0.000000 3.954280 3.586276 5.329409 3.610810 4.024309 4.830076 3.306425 0.963453 2.684776 3.099984 6.194087 6.837006 1.697367 6.287683 0.000000 3.672966 3.532126 5.005052 3.018775 3.924362 4.844067 3.367703 1.517871 3.042535 3.663458 6.308832 6.841995 2.142434 6.478337 0.963414 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:.4754,-.9475,-.048;-.0174,-.942,1.2532;1.746,-1.5038,-.0809;-.3942,-1.6275,-.8881;.5925,.4613,-.5767;1.4041,.9769,-.2432;-.2562,1.063,-.5027;-2.964,-.2181,1.1547;-1.4491,1.8964,-.4257;-1.3333,2.5005,.3167;2.6669,1.7213,.2243;3.416,1.2274,-.13;-2.1754,1.2829,-.1494;2.7332,1.6066,1.1797;-3.315,.1167,.3223;-3.1733,-.6072,-.2974; 1.6813136 1.0145271 0.7422499 -24.64445 -24.64318 -24.64285 -19.15601 -19.15237 -19.14285 -19.13893 -6.85973 -1.20586 -1.16054 -1.15835 -1.06130 -1.04102 -1.03381 -1.01892 -0.58770 -0.58031 -0.55224 -0.54639 -0.54280 -0.53157 -0.50790 -0.49919 -0.44200 -0.42852 -0.42147 -0.41549 -0.41133 -0.40494 -0.39205 -0.38626 -0.37028 -0.36460 -0.34508 -0.33976 -0.33367 -0.00655 0.01320 0.02872 0.03679 0.07177 0.08597 0.10425 0.11381 0.12860 0.13307 0.13589 0.15506 0.16140 0.16521 0.16691 0.17981 0.18790 0.19663 0.21041 0.22145 0.22858 0.23069 0.24645 0.24695 0.26017 0.26452 0.27042 0.28252 0.28562 0.29404 0.30125 0.30493 0.31511 0.32900 0.34290 0.35164 0.36585 0.37359 0.38859 0.39448 0.42223 0.45370 0.47704 0.49681 0.50163 0.51286 0.51872 0.53540 0.53792 0.54742 0.57468 0.59550 0.64364 0.66577 0.67146 0.74727 0.90954 0.92479 0.93657 0.94774 0.95994 0.97735 0.99902 1.00352 1.01527 1.01862 1.04598 1.08755 1.10212 1.15790 1.21285 1.23483 1.26624 1.28030 1.29349 1.30232 1.32054 1.34347 1.35101 1.36411 1.36681 1.37950 1.38696 1.41055 1.41937 1.43671 1.45126 1.46341 1.48453 1.50890 1.52050 1.55361 1.56818 1.61100 1.62419 1.63484 1.66124 1.70178 1.74579 1.81753 1.88206 1.95878 1.96593 1.97179 1.99223 2.00564 2.02317 2.05047 2.07280 2.08229 2.26479 2.30483 2.31297 2.35409 2.36604 2.41532 2.56606 2.59002 2.63301 2.65786 2.67361 2.77898 2.82890 2.86411 3.07241 3.09668 3.12229 3.14186 3.14589 3.20120 3.21434 3.25932 3.29926 3.30269 3.31590 3.46109 3.58117 3.64557 3.69227 3.77436 3.78290 3.80160 3.80181 3.80662 3.83062 3.83709 3.86466 3.87187 3.88430 3.91211 3.92161 3.97121 3.98246 4.09978 4.26333 4.28268 4.39304 4.64147 4.65313 4.96998 4.98277 4.99349 5.07594 5.34566 5.36795 5.38257 5.56082 5.58455 5.58920 5.65285 5.81585 6.29330 6.29945 6.32222 6.36468 6.39830 6.41586 6.43754 6.57620 6.59599 14.56212 49.86493 49.87710 49.90661 49.94812 66.82553 66.83039 66.84257 1-A. 1.1512 5.5458 3.4870 6.6513 -35.3648 -52.5628 -48.0773 9.5253 0.2031 5.8234 9.9701 -7.2278 -2.7423 9.5253 0.2031 5.8234 71.4526 10.5502 9.0176 -13.2116 1.5427 13.0466 2.3452 6.0311 17.6503 0.4753 -924.3789 -541.0291 -146.4871 119.1027 27.6836 -24.2358 28.4407 0.2225 13.8113 -268.1285 -147.6274 -115.3955 23.5728 -7.0584 16.8894 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:.4542,-.9266,-.1211;.3355,-.9433,1.2743;1.6228,-1.5693,-.5291;-.6804,-1.5278,-.7049;.5139,.4928,-.624;1.353,.9987,-.3605;-.3097,1.0658,-.4033;-3.3401,-.6026,1.0584;-1.594,1.8553,-.127;-1.511,2.3347,.7078;2.6418,1.8198,.0155;3.3994,1.5335,-.5126;-2.2502,1.1374,.0417;2.8914,1.64,.9322;-3.1462,-.3787,.1392;-2.3947,-.9447,-.1024; 0.000000 1.400497 0.000000 1.394622 2.302422 0.000000 1.410585 2.300212 2.310266 0.000000 1.507138 2.387033 2.343265 2.348671 0.000000 2.138231 2.734801 2.587630 3.261413 1.014554 0.000000 2.152458 2.695754 3.270166 2.637302 1.027328 1.664592 0.000000 3.986626 3.697717 5.299509 3.322494 4.345609 5.157779 3.755464 0.000000 3.454656 3.676826 4.715646 3.551655 2.558686 3.077850 1.532688 3.239661 0.000000 3.896866 3.804709 5.156724 4.195781 3.044141 3.336002 2.070717 3.477922 0.966242 0.000000 3.513857 3.812885 3.580681 4.771076 2.587995 1.573760 3.074960 6.537512 4.238374 4.241531 0.000000 3.857432 4.326072 3.575494 5.104328 3.069441 2.120641 3.740116 7.242414 5.018661 5.122925 0.966924 0.000000 3.406004 3.540435 4.759420 3.182002 2.915355 3.628239 1.992177 2.291101 0.987144 1.556754 4.939461 5.690594 0.000000 3.692775 3.650002 3.747572 5.047080 3.064327 2.109297 3.515730 6.623950 4.613827 4.462580 0.966944 1.535251 5.242308 0.000000 3.651190 3.705390 4.960566 2.848316 3.839120 4.731782 3.229036 0.965774 2.733316 3.218627 6.192740 6.850326 1.763781 6.415353 0.000000 2.849021 3.057668 4.088015 1.908278 3.286151 4.229483 2.912030 1.535697 2.912383 3.491676 5.746549 6.315192 2.092130 5.974414 0.971376 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,-.9409,-.0157;.163,-.8755,1.3731;1.4015,-1.7709,-.349;-.8607,-1.3896,-.6216;.6251,.4287,-.5721;1.5219,.8133,-.2944;-.1085,1.1292,-.4087;-3.4075,.0071,.9915;-1.2658,2.1157,-.2177;-1.1397,2.6147,.6;2.9072,1.4464,.1017;3.6301,1.0248,-.3827;-2.0295,1.5138,-.0478;3.0942,1.2729,1.0344;-3.1497,.1568,.0729;-2.4856,-.5269,-.1145; 1.7056395 1.0480683 0.7549337 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 4.52906640e-01 2.18188151e+00 1.37188773e+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 -0.000494314 0.007837328 -0.002849434 -0.003158535 0.000390762 0.008923397 0.009264406 -0.002877089 -0.001225781 -0.007088982 -0.005313087 -0.005405117 0.000394628 0.001768564 -0.000297729 -0.002347994 -0.002550471 -0.000639518 0.003231412 -0.002763027 -0.000516314 0.001192767 -0.001166458 0.003290576 -0.001669689 0.001342200 -0.001180734 0.000151598 0.002411835 0.001675748 0.000237246 0.002037382 -0.000044769 0.002489103 -0.000518309 -0.001879655 -0.000678506 -0.000259986 0.000118441 0.000332267 0.000427578 0.003091361 -0.001676738 0.001536534 0.000054960 -0.000178669 -0.002303757 -0.003115434 0.009264406 0.003129345 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -630.624007365100 -630.624008696344 -0.000001331244 -630.624008701374 -0.000000005030 -630.624008710370 -0.000000008996 -630.624008710615 -0.000000000246 -630.624008710621 -0.000000000006 -630.624008711 6 6.286066486150e+02 -2.393186491209e+03 6.862359805230e+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) PT10394.500S Fri Apr 21 09:57:03 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 0.945710 -0.406982 -0.419806 -0.430883 -0.946590 0.588622 0.596425 0.303507 -0.766609 0.330783 -0.628016 0.328773 0.453810 0.328495 -0.581477 0.304240 -0.00000 -24.65533 -24.64950 -24.64727 -19.16977 -19.15175 -19.13842 -19.13508 -6.87158 -1.20893 -1.16651 -1.16186 -1.06933 -1.03725 -1.02949 -1.01613 -0.59562 -0.58804 -0.55139 -0.54990 -0.53923 -0.53278 -0.50961 -0.50256 -0.44100 -0.43145 -0.42485 -0.41652 -0.41061 -0.40616 -0.39926 -0.38979 -0.37677 -0.37002 -0.34761 -0.33956 -0.32992 -0.00544 0.01579 0.02840 0.03750 0.07179 0.08844 0.10547 0.11863 0.12822 0.13171 0.14297 0.15556 0.15711 0.16497 0.16941 0.17961 0.19502 0.19940 0.20063 0.22162 0.22544 0.23238 0.24292 0.25108 0.25587 0.26760 0.27110 0.27670 0.28042 0.28748 0.29629 0.30074 0.31646 0.32150 0.33964 0.34702 0.35093 0.36709 0.37377 0.41522 0.44089 0.46577 0.47596 0.49596 0.50137 0.50525 0.51845 0.52854 0.53985 0.55272 0.56429 0.59567 0.62877 0.65998 0.67011 0.74032 0.91591 0.93154 0.93877 0.95153 0.97304 0.98029 0.99255 1.00786 1.01346 1.02614 1.07373 1.07893 1.09309 1.14491 1.22278 1.23681 1.24692 1.27067 1.27915 1.30211 1.32192 1.33449 1.35271 1.35557 1.36583 1.37301 1.38488 1.39552 1.40922 1.42194 1.44404 1.45378 1.47710 1.48474 1.53041 1.53747 1.55585 1.59470 1.62178 1.64120 1.65650 1.70664 1.75688 1.79316 1.86087 1.94308 1.96271 1.96660 2.00662 2.01123 2.03127 2.06226 2.06908 2.19506 2.25732 2.27518 2.30179 2.33881 2.38886 2.39264 2.56611 2.59137 2.60398 2.64461 2.68285 2.73995 2.81438 2.84898 3.08001 3.09765 3.11687 3.13540 3.16015 3.18004 3.20158 3.25239 3.29165 3.29767 3.31924 3.44345 3.60212 3.66456 3.69090 3.75555 3.77091 3.79216 3.79897 3.80912 3.82802 3.83181 3.86063 3.87631 3.88357 3.89576 3.90510 3.95728 3.96711 4.08177 4.24079 4.25575 4.37483 4.63297 4.64542 4.96553 4.98735 5.00011 5.06354 5.33753 5.36634 5.38919 5.51060 5.58395 5.60964 5.65026 5.74841 6.28706 6.29437 6.32759 6.36311 6.39251 6.43518 6.44889 6.56730 6.62260 14.52869 49.85857 49.87086 49.89638 49.93885 66.81628 66.82636 66.83803 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 0.921414 -0.400594 -0.408436 -0.425444 -0.887503 0.589976 0.582347 0.315563 -0.747985 0.328704 -0.646775 0.334874 0.437444 0.332721 -0.648645 0.322339 -0.00000 1.23048772e+00 2.15628537e+00 1.58608158e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1276 5.4807 4.0314 7.4882 -30.9674 -54.1240 -47.9923 5.8682 -6.2874 5.9689 13.3938 -9.7627 -3.6311 5.8682 -6.2874 5.9689 82.5657 8.5274 4.6862 -11.3342 10.3475 34.4239 1.8730 7.0338 18.7444 -2.7010 -734.1500 -547.8326 -139.8899 68.9121 -77.2525 -12.5936 36.4400 -3.8851 13.7070 -276.6564 -135.0783 -109.2948 16.5866 -11.8099 10.2224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.6240087 7.177E-9 1.43E-5 7.799884,-5.8236259,-1.9762581,7.1097163,-5.448583,3.2529117 C01 [X(B1F3H8O4)] 0.9548177 2.2540313 1.6392033 0.000012676 0.000019276 -0.000062090 -0.000002289 -0.000007201 0.000022203 0.000002169 0.000009940 -0.000006322 0.000001230 0.000001877 -0.000006119 0.000000393 -0.000016290 0.000031205 0.000008344 0.000011950 -0.000008590 -0.000007720 0.000008063 -0.000008758 -0.000005180 -0.000022536 -0.000010979 0.000006465 -0.000017619 0.000014028 -0.000010948 -0.000002516 0.000011577 -0.000012748 0.000011421 0.000020643 -0.000007760 0.000005588 0.000004376 0.000001134 0.000006332 -0.000005391 0.000000155 0.000005854 0.000012428 0.000010646 -0.000008927 0.000004250 0.000003435 -0.000005211 -0.000012460 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:.4542,-.9266,-.1211;.3355,-.9433,1.2743;1.6228,-1.5693,-.5291;-.6804,-1.5278,-.7049;.5139,.4928,-.624;1.353,.9987,-.3605;-.3097,1.0658,-.4033;-3.3401,-.6026,1.0584;-1.594,1.8553,-.127;-1.511,2.3347,.7078;2.6418,1.8198,.0155;3.3994,1.5335,-.5126;-2.2502,1.1374,.0417;2.8914,1.64,.9322;-3.1462,-.3787,.1392;-2.3947,-.9447,-.1024; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF4 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:.4542,-.9266,-.1211;.3355,-.9433,1.2743;1.6228,-1.5693,-.5291;-.6804,-1.5278,-.7049;.5139,.4928,-.624;1.353,.9987,-.3605;-.3097,1.0658,-.4033;-3.3401,-.6026,1.0584;-1.594,1.8553,-.127;-1.511,2.3347,.7078;2.6418,1.8198,.0155;3.3994,1.5335,-.5126;-2.2502,1.1374,.0417;2.8914,1.64,.9322;-3.1462,-.3787,.1392;-2.3947,-.9447,-.1024; Optimization 4H2O-BF3/ CONF4 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/CONF4/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 13 15 2 3 4 5 6 7 11 9 15 10 13 12 14 15 16 1.4005 1.3946 1.4106 1.5071 1.0146 1.0273 1.5738 1.5327 0.9658 0.9662 0.9871 0.9669 0.9669 1.7638 0.9714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 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 13 16 16 110.9195 109.8226 110.307 110.8849 107.6481 107.1678 114.5629 114.9491 109.2176 109.8371 102.3109 105.6749 110.8951 109.9299 105.0983 110.7229 104.8882 95.4007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 6 7 13 11 9 15 11 9 15 3 16 1 3 16 1 -1 -1 -1 -2 -2 -2 181.431 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.9466 167.9346 178.712 182.2731 186.1237 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 10 10 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 67.456 -60.263 -53.6921 178.589 -173.0215 59.2596 92.4422 -19.3836 -38.9777 -150.8035 74.8257 -41.3665 -154.1567 89.6511 102.0838 -4.4948 -11.1923 -117.7709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00073 0.00212 0.00493 0.00690 0.00911 0.01071 0.01199 0.01434 0.01573 0.02067 0.02267 0.02500 0.02727 0.02900 0.03048 0.03306 0.03469 0.04809 0.06881 0.07491 0.07571 0.08673 0.08835 0.09565 0.10146 0.13840 0.17968 0.19108 0.27601 0.28867 0.32758 0.34349 0.38536 0.39792 0.45024 0.49466 0.52085 0.52314 0.52410 0.52564 0.70533 Angle between quadratic step and forces= 74.91 degrees. 1 2 3 0.00096819 0.00000132 0.00000000 0.00000130 0.00000007 0.00000007 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 2.64656 2.63545 2.66562 2.84808 1.91723 1.94137 2.97398 2.89636 1.82505 1.82593 1.86543 1.82722 1.82726 3.33306 1.83563 1.93591 1.91677 1.92522 1.93531 1.87881 1.87043 1.99950 2.00624 1.90621 1.91702 1.78566 1.84438 1.93548 1.91864 1.83431 1.93248 1.83064 1.66506 3.16657 3.08830 2.93101 3.11911 3.18127 3.24847 1.17733 -1.05179 -0.93710 3.11697 -3.01979 1.03428 1.61342 -0.33831 -0.68029 -2.63202 1.30595 -0.72198 -2.69054 1.56471 1.78170 -0.07845 -0.19534 -2.05549 0.00003 -0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00001 0.00003 -0.00025 0.00005 0.00006 -0.00035 -0.00042 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00025 -0.00000 -0.00006 -0.00011 0.00001 0.00001 0.00008 0.00008 0.00025 0.00023 0.00012 0.00058 0.00021 0.00004 -0.00088 0.00047 0.00000 0.00161 0.00008 0.00011 0.00002 0.00001 -0.00037 -0.00022 -0.00009 0.00023 0.00025 -0.00037 0.00027 -0.00035 0.00018 -0.00045 0.00091 0.00055 0.00029 -0.00007 -0.00316 -0.00295 -0.00243 -0.00222 0.00028 -0.00004 -0.00044 -0.00076 0.00018 -0.00001 0.00003 -0.00025 0.00005 0.00006 -0.00035 -0.00042 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00025 -0.00000 -0.00006 -0.00011 0.00001 0.00001 0.00008 0.00008 0.00025 0.00023 0.00012 0.00058 0.00021 0.00004 -0.00088 0.00047 0.00000 0.00161 0.00008 0.00011 0.00002 0.00001 -0.00037 -0.00022 -0.00009 0.00023 0.00025 -0.00037 0.00027 -0.00035 0.00018 -0.00045 0.00091 0.00055 0.00029 -0.00007 -0.00316 -0.00295 -0.00243 -0.00222 0.00028 -0.00004 -0.00044 -0.00076 2.64674 2.63544 2.66565 2.84783 1.91728 1.94143 2.97363 2.89594 1.82504 1.82594 1.86539 1.82723 1.82727 3.33332 1.83563 1.93585 1.91666 1.92523 1.93531 1.87889 1.87051 1.99975 2.00647 1.90632 1.91760 1.78587 1.84442 1.93461 1.91911 1.83431 1.93409 1.83072 1.66516 3.16658 3.08831 2.93065 3.11889 3.18117 3.24870 1.17758 -1.05216 -0.93683 3.11662 -3.01962 1.03383 1.61433 -0.33776 -0.68000 -2.63209 1.30279 -0.72493 -2.69298 1.56249 1.78197 -0.07849 -0.19578 -2.05625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.004328 0.000968 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.816263e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 447.7245372335 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) -0.0141203592 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.400497 0.000000 1.394622 2.302422 0.000000 1.410585 2.300212 2.310266 0.000000 1.507138 2.387033 2.343265 2.348671 0.000000 2.138231 2.734801 2.587630 3.261413 1.014554 0.000000 2.152458 2.695754 3.270166 2.637302 1.027328 1.664592 0.000000 3.986626 3.697717 5.299509 3.322494 4.345609 5.157779 3.755464 0.000000 3.454656 3.676826 4.715646 3.551655 2.558686 3.077850 1.532688 3.239661 0.000000 3.896866 3.804709 5.156724 4.195781 3.044141 3.336002 2.070717 3.477922 0.966242 0.000000 3.513857 3.812885 3.580681 4.771076 2.587995 1.573760 3.074960 6.537512 4.238374 4.241531 0.000000 3.857432 4.326072 3.575494 5.104328 3.069441 2.120641 3.740116 7.242414 5.018661 5.122925 0.966924 0.000000 3.406004 3.540435 4.759420 3.182002 2.915355 3.628239 1.992177 2.291101 0.987144 1.556754 4.939461 5.690594 0.000000 3.692775 3.650002 3.747572 5.047080 3.064327 2.109297 3.515730 6.623950 4.613827 4.462580 0.966944 1.535251 5.242308 0.000000 3.651190 3.705390 4.960566 2.848316 3.839120 4.731782 3.229036 0.965774 2.733316 3.218627 6.192740 6.850326 1.763781 6.415353 0.000000 2.849021 3.057668 4.088015 1.908278 3.286151 4.229483 2.912030 1.535697 2.912383 3.491676 5.746549 6.315192 2.092130 5.974414 0.971376 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,-.9409,-.0157;.163,-.8755,1.3731;1.4015,-1.7709,-.349;-.8607,-1.3896,-.6216;.6251,.4287,-.5721;1.5219,.8133,-.2944;-.1085,1.1292,-.4087;-3.4075,.0071,.9915;-1.2658,2.1157,-.2177;-1.1397,2.6147,.6;2.9072,1.4464,.1017;3.6301,1.0248,-.3827;-2.0295,1.5138,-.0478;3.0942,1.2729,1.0344;-3.1497,.1568,.0729;-2.4856,-.5269,-.1145; 1.7056395 1.0480683 0.7549337 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 -630.624008710628 -630.624008711 1 6.286066509769e+02 -2.393186512703e+03 6.862359996552e+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= 2.89D-02 1.81D-02. 48 vectors produced by pass 3 Test12= 1.33D-14 1.96D-09 XBig12= 8.08D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 1.33D-14 1.96D-09 XBig12= 1.17D-07 4.66D-05. 34 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= 1.62D-13 5.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 280 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. 63.632 0.087 58.240 -0.482 1.299 54.518 59.671 -0.484 54.575 -0.861 1.810 53.660 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3651.600S Fri Apr 21 10:12:19 2023 -24.65533 -24.64950 -24.64727 -19.16977 -19.15175 -19.13842 -19.13508 -6.87158 -1.20893 -1.16651 -1.16186 -1.06933 -1.03725 -1.02949 -1.01613 -0.59562 -0.58804 -0.55139 -0.54990 -0.53923 -0.53278 -0.50961 -0.50256 -0.44100 -0.43145 -0.42486 -0.41652 -0.41061 -0.40616 -0.39926 -0.38979 -0.37677 -0.37002 -0.34761 -0.33956 -0.32992 -0.00544 0.01579 0.02840 0.03750 0.07179 0.08844 0.10547 0.11863 0.12822 0.13171 0.14297 0.15556 0.15711 0.16497 0.16941 0.17961 0.19502 0.19940 0.20063 0.22162 0.22544 0.23238 0.24292 0.25108 0.25587 0.26760 0.27110 0.27670 0.28042 0.28748 0.29629 0.30074 0.31646 0.32150 0.33964 0.34702 0.35093 0.36709 0.37377 0.41522 0.44089 0.46577 0.47596 0.49596 0.50137 0.50525 0.51845 0.52854 0.53985 0.55272 0.56429 0.59567 0.62877 0.65998 0.67011 0.74032 0.91591 0.93154 0.93877 0.95153 0.97304 0.98029 0.99255 1.00786 1.01346 1.02614 1.07373 1.07893 1.09309 1.14491 1.22278 1.23681 1.24692 1.27067 1.27915 1.30211 1.32192 1.33449 1.35271 1.35557 1.36583 1.37301 1.38488 1.39552 1.40922 1.42194 1.44404 1.45378 1.47710 1.48474 1.53041 1.53747 1.55585 1.59470 1.62178 1.64120 1.65650 1.70664 1.75688 1.79316 1.86087 1.94308 1.96271 1.96660 2.00662 2.01123 2.03127 2.06226 2.06908 2.19506 2.25732 2.27518 2.30179 2.33881 2.38886 2.39264 2.56611 2.59137 2.60398 2.64461 2.68285 2.73995 2.81438 2.84898 3.08001 3.09765 3.11687 3.13540 3.16015 3.18004 3.20158 3.25239 3.29165 3.29767 3.31924 3.44345 3.60212 3.66456 3.69090 3.75555 3.77091 3.79216 3.79897 3.80912 3.82802 3.83181 3.86063 3.87631 3.88357 3.89576 3.90510 3.95728 3.96711 4.08177 4.24079 4.25575 4.37483 4.63297 4.64542 4.96553 4.98735 5.00011 5.06354 5.33753 5.36634 5.38919 5.51060 5.58395 5.60964 5.65026 5.74841 6.28706 6.29437 6.32759 6.36311 6.39251 6.43518 6.44889 6.56730 6.62260 14.52869 49.85857 49.87086 49.89638 49.93885 66.81628 66.82636 66.83803 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 0.921413 -0.400594 -0.408436 -0.425444 -0.887503 0.589977 0.582347 0.315563 -0.747985 0.328704 -0.646775 0.334874 0.437444 0.332721 -0.648645 0.322339 -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 0.921413 -0.400594 -0.408436 -0.425444 0.284820 0.018164 0.020819 -0.010743 -0.00000 1.23048765e+00 2.15628561e+00 1.58608167e+00 6.36321039e+01 8.72631300e-02 5.82404601e+01 -4.81543810e-01 1.29944036e+00 5.45184285e+01 -10.6479 -7.7484 0.0008 0.0011 0.0015 17.1881 28.5878 40.0011 60.9265 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 24.5165 39.8365 60.7034 70.0289 88.0880 95.1326 141.2600 220.5444 230.1903 244.4651 247.7168 304.7586 334.7577 356.5207 375.1314 390.6028 413.8555 476.1734 492.4155 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0.096261 0.221650 14 0.121800e+01 0.085649 0.197213 15 0.119562e+01 0.077592 0.178661 16 0.117902e+01 0.071522 0.164687 17 0.115704e+01 0.063347 0.145863 18 0.111170e+01 0.045986 0.105887 19 0.110241e+01 0.042344 0.097502 20 0.109656e+01 0.040034 0.092182 21 0.109190e+01 0.038182 0.087918 22 0.108112e+01 0.033875 0.078001 0.100000e+01 0.000000 0.000000 0.651424e+08 7.813864 17.992086 0.747094e+06 5.873375 13.523946 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1276 5.4807 4.0314 7.4882 -30.9674 -54.1239 -47.9923 5.8682 -6.2874 5.9689 13.3938 -9.7627 -3.6311 5.8682 -6.2874 5.9689 82.5657 8.5274 4.6862 -11.3342 10.3475 34.4239 1.8730 7.0338 18.7444 -2.7010 -734.1500 -547.8326 -139.8899 68.9121 -77.2525 -12.5936 36.4400 -3.8851 13.7070 -276.6564 -135.0783 -109.2948 16.5866 -11.8099 10.2224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.6240087 1.564E-9 1.429E-5 0.1101493 0.1241057 -630.499903 -630.4989588 -630.5555081 7.7998843,-5.8236256,-1.9762587,7.1097166,-5.4485824,3.2529116 C01 [X(B1F3H8O4)] 0.9548176 2.2540315 1.6392034 2.2982242 -0.0178171 -0.0273989 0.0264283 2.4144634 -0.004797 0.0197859 -0.0701135 2.2808479 -0.6001321 -0.0040279 0.0601618 -0.0051321 -0.6335615 0.0346884 0.0466035 0.0821275 -1.2743942 -1.0836918 0.3010558 0.1781947 0.2787942 -0.7855822 -0.1019912 0.1646519 -0.0872313 -0.6384492 -1.1998797 -0.2117381 -0.1888895 -0.2243554 -0.7491588 -0.1299349 -0.1879545 -0.1267722 -0.6968366 -1.5413996 0.0163012 0.0104002 0.0346387 -1.5236595 0.0630363 0.0103211 0.0590609 -0.7656733 1.2452405 0.5300085 0.1839007 0.5201493 0.6307797 0.1083109 0.2037115 0.1249381 0.4628864 1.284436 -0.6073105 -0.1774535 -0.6091085 0.7092982 0.109166 -0.2020548 0.1226917 0.4550091 0.4171028 0.0405464 -0.0284117 0.0227667 0.37991 0.0723423 -0.0001103 0.0350203 0.3337034 -1.2526885 0.068842 0.0306876 0.0983809 -1.1527439 -0.0175386 0.064097 -0.0005006 -0.6256705 0.3911102 -0.0064073 0.0421804 -0.0246481 0.4282836 0.0074921 0.0132186 -0.0286357 0.320069 -0.9554255 -0.2732315 -0.0356203 -0.2838698 -0.8749723 -0.0682539 -0.0547282 -0.0763218 -0.7152898 0.3408973 0.0333864 -0.0032523 0.0428866 0.4239027 -0.011969 -0.0421699 -0.0039703 0.4086118 0.6286554 0.3090934 -0.0064304 0.3244973 0.8657978 -0.0597762 0.011821 -0.0513178 0.3558287 0.3464746 0.0237045 -0.0468718 0.030754 0.4314257 0.035591 -0.0076441 0.020953 0.3922379 -0.9549275 -0.1771297 0.0694486 -0.1932954 -0.9615951 -0.0921352 0.0730733 -0.0824682 -0.6917185 0.6360039 -0.0252761 -0.0606456 -0.0388867 0.397412 0.055769 -0.1126218 0.0825399 0.3988378 63.411211|0.9805763|58.2903973|-1.0034511|1.3215984|54.6893842 0.000012649 0.000019262 -0.000062060 -0.000002290 -0.000007198 0.000022232 0.000002216 0.000009916 -0.000006339 0.000001207 0.000001860 -0.000006135 0.000000404 -0.000016289 0.000031145 0.000008395 0.000011979 -0.000008570 -0.000007779 0.000008102 -0.000008739 -0.000005176 -0.000022535 -0.000010993 0.000006475 -0.000017630 0.000014042 -0.000010950 -0.000002522 0.000011562 -0.000012756 0.000011410 0.000020641 -0.000007764 0.000005587 0.000004378 0.000001142 0.000006342 -0.000005393 0.000000154 0.000005858 0.000012423 0.000010658 -0.000008937 0.000004260 0.000003416 -0.000005204 -0.000012454 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:.4542,-.9266,-.1211;.3355,-.9433,1.2743;1.6228,-1.5693,-.5291;-.6804,-1.5278,-.7049;.5139,.4928,-.624;1.353,.9987,-.3605;-.3097,1.0658,-.4033;-3.3401,-.6026,1.0584;-1.594,1.8553,-.127;-1.511,2.3347,.7078;2.6418,1.8198,.0155;3.3994,1.5335,-.5126;-2.2502,1.1374,.0417;2.8914,1.64,.9322;-3.1462,-.3787,.1392;-2.3947,-.9447,-.1024; 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:.4542,-.9266,-.1211;.3355,-.9433,1.2743;1.6228,-1.5693,-.5291;-.6804,-1.5278,-.7049;.5139,.4928,-.624;1.353,.9987,-.3605;-.3097,1.0658,-.4033;-3.3401,-.6026,1.0584;-1.594,1.8553,-.127;-1.511,2.3347,.7078;2.6418,1.8198,.0155;3.3994,1.5335,-.5126;-2.2502,1.1374,.0417;2.8914,1.64,.9322;-3.1462,-.3787,.1392;-2.3947,-.9447,-.1024; 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/ CONF4 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 36 447.7245372335 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) -0.0141203592 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.400497 0.000000 1.394622 2.302422 0.000000 1.410585 2.300212 2.310266 0.000000 1.507138 2.387033 2.343265 2.348671 0.000000 2.138231 2.734801 2.587630 3.261413 1.014554 0.000000 2.152458 2.695754 3.270166 2.637302 1.027328 1.664592 0.000000 3.986626 3.697717 5.299509 3.322494 4.345609 5.157779 3.755464 0.000000 3.454656 3.676826 4.715646 3.551655 2.558686 3.077850 1.532688 3.239661 0.000000 3.896866 3.804709 5.156724 4.195781 3.044141 3.336002 2.070717 3.477922 0.966242 0.000000 3.513857 3.812885 3.580681 4.771076 2.587995 1.573760 3.074960 6.537512 4.238374 4.241531 0.000000 3.857432 4.326072 3.575494 5.104328 3.069441 2.120641 3.740116 7.242414 5.018661 5.122925 0.966924 0.000000 3.406004 3.540435 4.759420 3.182002 2.915355 3.628239 1.992177 2.291101 0.987144 1.556754 4.939461 5.690594 0.000000 3.692775 3.650002 3.747572 5.047080 3.064327 2.109297 3.515730 6.623950 4.613827 4.462580 0.966944 1.535251 5.242308 0.000000 3.651190 3.705390 4.960566 2.848316 3.839120 4.731782 3.229036 0.965774 2.733316 3.218627 6.192740 6.850326 1.763781 6.415353 0.000000 2.849021 3.057668 4.088015 1.908278 3.286151 4.229483 2.912030 1.535697 2.912383 3.491676 5.746549 6.315192 2.092130 5.974414 0.971376 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,-.9409,-.0157;.163,-.8755,1.3731;1.4015,-1.7709,-.349;-.8607,-1.3896,-.6216;.6251,.4287,-.5721;1.5219,.8133,-.2944;-.1085,1.1292,-.4087;-3.4075,.0071,.9915;-1.2658,2.1157,-.2177;-1.1397,2.6147,.6;2.9072,1.4464,.1017;3.6301,1.0248,-.3827;-2.0295,1.5138,-.0478;3.0942,1.2729,1.0344;-3.1497,.1568,.0729;-2.4856,-.5269,-.1145; 1.7056395 1.0480683 0.7549337 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 -630.624008710627 -630.624008711 1 6.286066487374e+02 -2.393186513603e+03 6.862360027943e+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. PT86.700S Fri Apr 21 10:12:42 2023 -24.65533 -24.64950 -24.64727 -19.16977 -19.15175 -19.13842 -19.13508 -6.87158 -1.20893 -1.16651 -1.16186 -1.06933 -1.03725 -1.02949 -1.01613 -0.59562 -0.58804 -0.55139 -0.54990 -0.53923 -0.53278 -0.50961 -0.50256 -0.44100 -0.43145 -0.42485 -0.41652 -0.41061 -0.40616 -0.39926 -0.38979 -0.37677 -0.37002 -0.34761 -0.33956 -0.32992 -0.00544 0.01579 0.02840 0.03750 0.07179 0.08844 0.10547 0.11863 0.12822 0.13171 0.14297 0.15556 0.15711 0.16497 0.16941 0.17961 0.19502 0.19940 0.20063 0.22162 0.22544 0.23238 0.24292 0.25108 0.25587 0.26760 0.27110 0.27670 0.28042 0.28748 0.29629 0.30074 0.31646 0.32150 0.33964 0.34702 0.35093 0.36709 0.37377 0.41522 0.44089 0.46577 0.47596 0.49596 0.50137 0.50525 0.51845 0.52854 0.53985 0.55272 0.56429 0.59567 0.62877 0.65998 0.67011 0.74032 0.91591 0.93154 0.93877 0.95153 0.97304 0.98029 0.99255 1.00786 1.01346 1.02614 1.07373 1.07893 1.09309 1.14491 1.22278 1.23681 1.24692 1.27067 1.27915 1.30211 1.32192 1.33449 1.35271 1.35557 1.36583 1.37301 1.38488 1.39552 1.40922 1.42194 1.44404 1.45378 1.47710 1.48474 1.53041 1.53747 1.55585 1.59470 1.62178 1.64120 1.65650 1.70664 1.75688 1.79316 1.86087 1.94308 1.96271 1.96660 2.00662 2.01123 2.03127 2.06226 2.06908 2.19506 2.25732 2.27518 2.30179 2.33881 2.38886 2.39264 2.56611 2.59137 2.60398 2.64461 2.68285 2.73995 2.81438 2.84898 3.08001 3.09765 3.11687 3.13540 3.16015 3.18004 3.20158 3.25239 3.29165 3.29767 3.31924 3.44345 3.60212 3.66456 3.69090 3.75555 3.77091 3.79216 3.79897 3.80912 3.82802 3.83181 3.86063 3.87631 3.88357 3.89576 3.90510 3.95728 3.96711 4.08177 4.24079 4.25575 4.37483 4.63297 4.64542 4.96553 4.98735 5.00011 5.06354 5.33753 5.36634 5.38919 5.51060 5.58395 5.60964 5.65026 5.74841 6.28706 6.29437 6.32759 6.36311 6.39251 6.43518 6.44889 6.56730 6.62260 14.52869 49.85857 49.87086 49.89638 49.93885 66.81628 66.82636 66.83803 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 0.921413 -0.400594 -0.408436 -0.425444 -0.887503 0.589976 0.582347 0.315563 -0.747985 0.328704 -0.646775 0.334874 0.437444 0.332721 -0.648645 0.322339 -0.00000 3.1276 5.4807 4.0314 7.4882 -30.9674 -54.1240 -47.9923 5.8682 -6.2874 5.9689 13.3938 -9.7627 -3.6311 5.8682 -6.2874 5.9689 82.5657 8.5274 4.6862 -11.3342 10.3475 34.4239 1.8730 7.0338 18.7444 -2.7010 -734.1500 -547.8326 -139.8899 68.9121 -77.2525 -12.5936 36.4400 -3.8851 13.7070 -276.6564 -135.0783 -109.2948 16.5866 -11.8099 10.2224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.6240087 RMSD=1.675e-09 Dipole=0.9548178,2.2540312,1.6392033 Quadrupole=7.7998838,-5.8236261,-1.9762577,7.1097165,-5.4485834,3.252912 PG=C01 [X(B1F3H8O4)] 0 0.4542351272 -0.9266398214 -0.1210680103 0 0.3355468122 -0.9432721976 1.2742919058 0 1.6227552795 -1.5693054171 -0.5291275763 0 -0.6804447759 -1.52784488 -0.7048526831 0 0.5139472349 0.4928361626 -0.6240475953 0 1.3529893407 0.9986972861 -0.3605473775 0 -0.30969992 1.06579911 -0.4033194067 0 -3.3401075408 -0.602588259 1.0583993355 0 -1.5940154189 1.8553163363 -0.1270423266 0 -1.5110469668 2.3346819729 0.7077919951 0 2.6418117428 1.8198209765 0.0155022123 0 3.399449968 1.5334746587 -0.5126386384 0 -2.2502133448 1.1374156448 0.0417076376 0 2.8914087547 1.6399537398 0.9321977536 0 -3.1462133868 -0.3787011622 0.1391615286 0 -2.3946672324 -0.9447413503 -0.1023925103 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:.4542,-.9266,-.1211;.3355,-.9433,1.2743;1.6228,-1.5693,-.5291;-.6804,-1.5278,-.7049;.5139,.4928,-.624;1.353,.9987,-.3605;-.3097,1.0658,-.4033;-3.3401,-.6026,1.0584;-1.594,1.8553,-.127;-1.511,2.3347,.7078;2.6418,1.8198,.0155;3.3994,1.5335,-.5126;-2.2502,1.1374,.0417;2.8914,1.64,.9322;-3.1462,-.3787,.1392;-2.3947,-.9447,-.1024; 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/ CONF4 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 36 447.7245372335 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) -0.0141203592 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.400497 0.000000 1.394622 2.302422 0.000000 1.410585 2.300212 2.310266 0.000000 1.507138 2.387033 2.343265 2.348671 0.000000 2.138231 2.734801 2.587630 3.261413 1.014554 0.000000 2.152458 2.695754 3.270166 2.637302 1.027328 1.664592 0.000000 3.986626 3.697717 5.299509 3.322494 4.345609 5.157779 3.755464 0.000000 3.454656 3.676826 4.715646 3.551655 2.558686 3.077850 1.532688 3.239661 0.000000 3.896866 3.804709 5.156724 4.195781 3.044141 3.336002 2.070717 3.477922 0.966242 0.000000 3.513857 3.812885 3.580681 4.771076 2.587995 1.573760 3.074960 6.537512 4.238374 4.241531 0.000000 3.857432 4.326072 3.575494 5.104328 3.069441 2.120641 3.740116 7.242414 5.018661 5.122925 0.966924 0.000000 3.406004 3.540435 4.759420 3.182002 2.915355 3.628239 1.992177 2.291101 0.987144 1.556754 4.939461 5.690594 0.000000 3.692775 3.650002 3.747572 5.047080 3.064327 2.109297 3.515730 6.623950 4.613827 4.462580 0.966944 1.535251 5.242308 0.000000 3.651190 3.705390 4.960566 2.848316 3.839120 4.731782 3.229036 0.965774 2.733316 3.218627 6.192740 6.850326 1.763781 6.415353 0.000000 2.849021 3.057668 4.088015 1.908278 3.286151 4.229483 2.912030 1.535697 2.912383 3.491676 5.746549 6.315192 2.092130 5.974414 0.971376 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,-.9409,-.0157;.163,-.8755,1.3731;1.4015,-1.7709,-.349;-.8607,-1.3896,-.6216;.6251,.4287,-.5721;1.5219,.8133,-.2944;-.1085,1.1292,-.4087;-3.4075,.0071,.9915;-1.2658,2.1157,-.2177;-1.1397,2.6147,.6;2.9072,1.4464,.1017;3.6301,1.0248,-.3827;-2.0295,1.5138,-.0478;3.0942,1.2729,1.0344;-3.1497,.1568,.0729;-2.4856,-.5269,-.1145; 1.7056395 1.0480683 0.7549337 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 -630.624008710627 -630.624008711 1 6.286066487374e+02 -2.393186513603e+03 6.862360027943e+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 7.9472 156.01 0.0537 0.000 36 37 0.63775 36 38 -0.28010 -630.331952802 2 Singlet-A 8.1862 151.46 0.0857 0.000 34 37 0.11291 34 38 0.11709 35 37 0.65280 36 38 -0.10962 3 Singlet-A 8.3187 149.04 0.0533 0.000 34 37 0.63213 34 38 0.22502 35 37 -0.12084 35 38 0.13958 4 Singlet-A 8.6910 142.66 0.0089 0.000 35 37 0.12243 36 37 0.28739 36 38 0.62389 5 Singlet-A 8.9073 139.19 0.0180 0.000 33 37 -0.39308 34 37 -0.15046 35 37 0.11193 35 38 0.52496 6 Singlet-A 9.0393 137.16 0.0244 0.000 33 37 0.48357 34 38 -0.28190 35 37 0.10383 35 38 0.40094 7 Singlet-A 9.0986 136.27 0.0049 0.000 34 38 -0.14762 35 38 -0.10691 36 39 0.64999 8 Singlet-A 9.1579 135.38 0.0014 0.000 32 37 0.13738 33 37 0.30551 34 37 -0.21789 34 38 0.54006 36 39 0.15907 9 Singlet-A 9.2338 134.27 0.0021 0.000 32 37 0.67983 34 38 -0.11530 10 Singlet-A 9.3193 133.04 0.0096 0.000 35 39 0.65171 35 41 0.11211 36 39 0.12268 11 Singlet-A 9.3377 132.78 0.0033 0.000 36 40 0.69179 12 Singlet-A 9.5681 129.58 0.0058 0.000 34 39 0.16236 35 40 0.67623 13 Singlet-A 9.5864 129.33 0.0020 0.000 31 37 -0.20251 34 39 0.63223 35 40 -0.17345 14 Singlet-A 9.6009 129.14 0.0266 0.000 31 37 0.64123 34 39 0.21157 15 Singlet-A 9.7197 127.56 0.0035 0.000 33 38 0.68871 16 Singlet-A 9.7660 126.96 0.0065 0.000 34 40 0.68520 17 Singlet-A 9.8315 126.11 0.0061 0.000 30 37 0.61126 32 38 0.28257 18 Singlet-A 9.9230 124.95 0.0288 0.000 29 37 -0.23885 30 37 -0.30520 32 38 0.53914 19 Singlet-A 9.9725 124.33 0.0869 0.000 28 37 -0.13419 29 37 0.42921 31 38 0.22010 32 38 0.28814 33 39 -0.11517 36 41 0.30388 20 Singlet-A 10.0364 123.53 0.0120 0.000 28 37 0.19841 29 37 0.26646 31 38 0.15392 33 39 0.46892 35 41 0.15124 36 41 -0.26768 PT3418.200S Fri Apr 21 10:26:58 2023 -24.65533 -24.64950 -24.64727 -19.16977 -19.15175 -19.13842 -19.13508 -6.87158 -1.20893 -1.16651 -1.16186 -1.06933 -1.03725 -1.02949 -1.01613 -0.59562 -0.58804 -0.55139 -0.54990 -0.53923 -0.53278 -0.50961 -0.50256 -0.44100 -0.43145 -0.42485 -0.41652 -0.41061 -0.40616 -0.39926 -0.38979 -0.37677 -0.37002 -0.34761 -0.33956 -0.32992 -0.00544 0.01579 0.02840 0.03750 0.07179 0.08844 0.10547 0.11863 0.12822 0.13171 0.14297 0.15556 0.15711 0.16497 0.16941 0.17961 0.19502 0.19940 0.20063 0.22162 0.22544 0.23238 0.24292 0.25108 0.25587 0.26760 0.27110 0.27670 0.28042 0.28748 0.29629 0.30074 0.31646 0.32150 0.33964 0.34702 0.35093 0.36709 0.37377 0.41522 0.44089 0.46577 0.47596 0.49596 0.50137 0.50525 0.51845 0.52854 0.53985 0.55272 0.56429 0.59567 0.62877 0.65998 0.67011 0.74032 0.91591 0.93154 0.93877 0.95153 0.97304 0.98029 0.99255 1.00786 1.01346 1.02614 1.07373 1.07893 1.09309 1.14491 1.22278 1.23681 1.24692 1.27067 1.27915 1.30211 1.32192 1.33449 1.35271 1.35557 1.36583 1.37301 1.38488 1.39552 1.40922 1.42194 1.44404 1.45378 1.47710 1.48474 1.53041 1.53747 1.55585 1.59470 1.62178 1.64120 1.65650 1.70664 1.75688 1.79316 1.86087 1.94308 1.96271 1.96660 2.00662 2.01123 2.03127 2.06226 2.06908 2.19506 2.25732 2.27518 2.30179 2.33881 2.38886 2.39264 2.56611 2.59137 2.60398 2.64461 2.68285 2.73995 2.81438 2.84898 3.08001 3.09765 3.11687 3.13540 3.16015 3.18004 3.20158 3.25239 3.29165 3.29767 3.31924 3.44345 3.60212 3.66456 3.69090 3.75555 3.77091 3.79216 3.79897 3.80912 3.82802 3.83181 3.86063 3.87631 3.88357 3.89576 3.90510 3.95728 3.96711 4.08177 4.24079 4.25575 4.37483 4.63297 4.64542 4.96553 4.98735 5.00011 5.06354 5.33753 5.36634 5.38919 5.51060 5.58395 5.60964 5.65026 5.74841 6.28706 6.29437 6.32759 6.36311 6.39251 6.43518 6.44889 6.56730 6.62260 14.52869 49.85857 49.87086 49.89638 49.93885 66.81628 66.82636 66.83803 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 0.921413 -0.400594 -0.408436 -0.425444 -0.887503 0.589976 0.582347 0.315563 -0.747985 0.328704 -0.646775 0.334874 0.437444 0.332721 -0.648645 0.322339 -0.00000 3.1276 5.4807 4.0314 7.4882 -30.9674 -54.1240 -47.9923 5.8682 -6.2874 5.9689 13.3938 -9.7627 -3.6311 5.8682 -6.2874 5.9689 82.5657 8.5274 4.6862 -11.3342 10.3475 34.4239 1.8730 7.0338 18.7444 -2.7010 -734.1500 -547.8326 -139.8899 68.9121 -77.2525 -12.5936 36.4400 -3.8851 13.7070 -276.6564 -135.0783 -109.2948 16.5866 -11.8099 10.2224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.6240087 RMSD=1.675e-09 PG=C01 [X(B1F3H8O4)] 0 0.4542351272 -0.9266398214 -0.1210680103 0 0.3355468122 -0.9432721976 1.2742919058 0 1.6227552795 -1.5693054171 -0.5291275763 0 -0.6804447759 -1.52784488 -0.7048526831 0 0.5139472349 0.4928361626 -0.6240475953 0 1.3529893407 0.9986972861 -0.3605473775 0 -0.30969992 1.06579911 -0.4033194067 0 -3.3401075408 -0.602588259 1.0583993355 0 -1.5940154189 1.8553163363 -0.1270423266 0 -1.5110469668 2.3346819729 0.7077919951 0 2.6418117428 1.8198209765 0.0155022123 0 3.399449968 1.5334746587 -0.5126386384 0 -2.2502133448 1.1374156448 0.0417076376 0 2.8914087547 1.6399537398 0.9321977536 0 -3.1462133868 -0.3787011622 0.1391615286 0 -2.3946672324 -0.9447413503 -0.1023925103 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:.4542,-.9266,-.1211;.3355,-.9433,1.2743;1.6228,-1.5693,-.5291;-.6804,-1.5278,-.7049;.5139,.4928,-.624;1.353,.9987,-.3605;-.3097,1.0658,-.4033;-3.3401,-.6026,1.0584;-1.594,1.8553,-.127;-1.511,2.3347,.7078;2.6418,1.8198,.0155;3.3994,1.5335,-.5126;-2.2502,1.1374,.0417;2.8914,1.64,.9322;-3.1462,-.3787,.1392;-2.3947,-.9447,-.1024; 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/ CONF4 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 36 447.7245372335 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) -0.0141203592 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.400497 0.000000 1.394622 2.302422 0.000000 1.410585 2.300212 2.310266 0.000000 1.507138 2.387033 2.343265 2.348671 0.000000 2.138231 2.734801 2.587630 3.261413 1.014554 0.000000 2.152458 2.695754 3.270166 2.637302 1.027328 1.664592 0.000000 3.986626 3.697717 5.299509 3.322494 4.345609 5.157779 3.755464 0.000000 3.454656 3.676826 4.715646 3.551655 2.558686 3.077850 1.532688 3.239661 0.000000 3.896866 3.804709 5.156724 4.195781 3.044141 3.336002 2.070717 3.477922 0.966242 0.000000 3.513857 3.812885 3.580681 4.771076 2.587995 1.573760 3.074960 6.537512 4.238374 4.241531 0.000000 3.857432 4.326072 3.575494 5.104328 3.069441 2.120641 3.740116 7.242414 5.018661 5.122925 0.966924 0.000000 3.406004 3.540435 4.759420 3.182002 2.915355 3.628239 1.992177 2.291101 0.987144 1.556754 4.939461 5.690594 0.000000 3.692775 3.650002 3.747572 5.047080 3.064327 2.109297 3.515730 6.623950 4.613827 4.462580 0.966944 1.535251 5.242308 0.000000 3.651190 3.705390 4.960566 2.848316 3.839120 4.731782 3.229036 0.965774 2.733316 3.218627 6.192740 6.850326 1.763781 6.415353 0.000000 2.849021 3.057668 4.088015 1.908278 3.286151 4.229483 2.912030 1.535697 2.912383 3.491676 5.746549 6.315192 2.092130 5.974414 0.971376 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,-.9409,-.0157;.163,-.8755,1.3731;1.4015,-1.7709,-.349;-.8607,-1.3896,-.6216;.6251,.4287,-.5721;1.5219,.8133,-.2944;-.1085,1.1292,-.4087;-3.4075,.0071,.9915;-1.2658,2.1157,-.2177;-1.1397,2.6147,.6;2.9072,1.4464,.1017;3.6301,1.0248,-.3827;-2.0295,1.5138,-.0478;3.0942,1.2729,1.0344;-3.1497,.1568,.0729;-2.4856,-.5269,-.1145; 1.7056395 1.0480683 0.7549337 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= 5.83D-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 -630.627081366667 -630.642161597838 -0.015080231171 -630.657470154172 -0.015308556334 -630.657608516077 -0.000138361905 -630.657617247129 -0.000008731052 -630.657617949475 -0.000000702347 -630.657617981497 -0.000000032022 -630.657617988565 -0.000000007068 -630.657617988577 -0.000000000012 -630.657617988605 -0.000000000029 -630.657617989 10 6.285103728440e+02 -2.393356042804e+03 6.864681986106e+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. PT1606.200S Fri Apr 21 10:33:41 2023 -24.65330 -24.64747 -24.64515 -19.16762 -19.15132 -19.13804 -19.13475 -6.86085 -1.20486 -1.16321 -1.15847 -1.06707 -1.03603 -1.02815 -1.01480 -0.59212 -0.58573 -0.55014 -0.54836 -0.53728 -0.52998 -0.50653 -0.49958 -0.44020 -0.43032 -0.42335 -0.41604 -0.40996 -0.40567 -0.39840 -0.38913 -0.37595 -0.36945 -0.34766 -0.33946 -0.33009 -0.00599 0.01507 0.02780 0.03676 0.06900 0.08683 0.10082 0.11419 0.12510 0.12820 0.14055 0.15302 0.15553 0.16153 0.16766 0.17803 0.19106 0.19264 0.19713 0.21249 0.21342 0.22612 0.23738 0.23885 0.24785 0.25195 0.26035 0.26425 0.27357 0.28230 0.28366 0.29234 0.29741 0.30869 0.32862 0.33853 0.34811 0.35844 0.37315 0.38098 0.41321 0.42215 0.43542 0.44579 0.44883 0.46124 0.47581 0.49554 0.51385 0.51845 0.52528 0.53579 0.54888 0.55766 0.58485 0.59660 0.61205 0.62482 0.64313 0.65817 0.66891 0.67865 0.69436 0.70822 0.72247 0.75109 0.75899 0.79723 0.80309 0.82623 0.83371 0.84479 0.85741 0.88623 0.89767 0.91970 0.92074 0.93981 0.96717 0.97650 0.98271 0.99595 1.01207 1.02067 1.03258 1.04635 1.07158 1.07313 1.09969 1.10904 1.12906 1.14351 1.15310 1.17472 1.17960 1.18885 1.19850 1.21425 1.22302 1.23375 1.25048 1.25792 1.27766 1.28824 1.29300 1.30490 1.32421 1.33437 1.34100 1.34975 1.37291 1.37612 1.39651 1.39745 1.40955 1.42454 1.43223 1.45265 1.47117 1.48598 1.52039 1.52998 1.53960 1.56208 1.57979 1.58148 1.60385 1.61828 1.64121 1.65164 1.66136 1.67130 1.68146 1.70391 1.71801 1.77573 1.77774 1.79158 1.83733 1.85766 1.89668 1.99233 2.01925 2.03435 2.07859 2.10113 2.16006 2.17969 2.26251 2.26745 2.28277 2.30118 2.39481 2.51039 2.55486 2.59163 2.63111 2.68769 2.70806 2.71575 2.73084 2.78345 2.79046 2.79819 2.83247 2.84243 2.95956 3.03459 3.10268 3.12335 3.14176 3.17098 3.20087 3.23335 3.27607 3.28456 3.31124 3.34529 3.35717 3.36737 3.39338 3.42270 3.44847 3.45061 3.46587 3.51314 3.53436 3.60067 3.63453 3.65811 3.66629 3.70683 3.77550 3.82335 3.99641 4.01303 4.02455 4.04371 4.08381 4.12898 4.14517 4.18044 4.22609 4.25023 4.27624 4.35677 4.41853 4.56073 4.60684 4.62155 4.63167 4.64075 4.64973 4.65949 4.68766 4.70651 4.71443 4.72953 4.73934 4.75011 4.76505 4.78451 4.80701 4.84754 4.87488 4.88161 4.93945 4.94604 4.95742 4.98722 5.01663 5.03091 5.05509 5.08609 5.11323 5.11928 5.15059 5.16275 5.18105 5.21341 5.21852 5.25496 5.26791 5.29954 5.30614 5.34417 5.36554 5.39392 5.41779 5.43450 5.44471 5.50800 5.55864 5.57881 5.58151 5.60197 5.62262 5.64496 5.69684 5.71830 5.71913 5.75296 5.80003 5.81010 5.88139 5.91954 6.06414 6.35994 6.41371 6.45846 6.47005 6.50532 6.54555 6.64177 6.64535 6.64596 6.64756 6.65772 6.70546 6.71656 6.74181 6.76425 6.77397 6.86564 6.90817 6.91425 6.93425 6.94875 6.98315 6.98443 7.00353 7.00845 7.04087 7.08114 7.13707 7.16286 7.21562 7.33937 7.35464 7.40355 7.41494 7.43727 7.63661 8.02539 8.03800 14.35798 14.38238 14.39043 14.40020 14.40522 14.41130 14.41445 14.43963 14.44730 14.45970 14.47738 14.56916 14.64874 14.67015 14.68173 14.78077 14.95317 15.04249 15.05248 15.07619 15.98037 19.31705 19.33029 19.34381 19.35990 19.36123 19.37675 19.39144 19.39299 19.43612 19.44784 19.46325 19.53894 19.57051 19.60374 19.61218 49.98057 50.00261 50.02577 50.09290 66.97865 67.06072 67.06873 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 1.251132 -0.476174 -0.475807 -0.440240 -1.146104 0.655179 0.676869 0.288229 -0.797853 0.291636 -0.606952 0.297403 0.499395 0.296303 -0.690733 0.377716 -0.00000 3.0262 5.5877 3.7876 7.3977 -30.7398 -53.5142 -47.6816 5.7745 -6.0063 5.7218 13.2387 -9.5356 -3.7031 5.7745 -6.0063 5.7218 79.2077 9.4083 4.4810 -10.7775 11.1557 32.8348 1.7742 7.0799 17.9270 -2.5347 -730.4670 -543.3238 -139.5307 65.7660 -75.0218 -11.4085 34.9283 -3.5857 13.2891 -275.0220 -134.7457 -108.5532 15.4259 -11.0554 9.9515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.657618 RMSD=2.756e-09 Dipole=0.9050701,2.2933216,1.5467425 Quadrupole=7.7314446,-5.6708783,-2.0605663,6.9853317,-5.2183352,3.1166337 PG=C01 [X(B1F3H8O4)] 0 0.4542351272 -0.9266398214 -0.1210680103 0 0.3355468122 -0.9432721976 1.2742919058 0 1.6227552795 -1.5693054171 -0.5291275763 0 -0.6804447759 -1.52784488 -0.7048526831 0 0.5139472349 0.4928361626 -0.6240475953 0 1.3529893407 0.9986972861 -0.3605473775 0 -0.30969992 1.06579911 -0.4033194067 0 -3.3401075408 -0.602588259 1.0583993355 0 -1.5940154189 1.8553163363 -0.1270423266 0 -1.5110469668 2.3346819729 0.7077919951 0 2.6418117428 1.8198209765 0.0155022123 0 3.399449968 1.5334746587 -0.5126386384 0 -2.2502133448 1.1374156448 0.0417076376 0 2.8914087547 1.6399537398 0.9321977536 0 -3.1462133868 -0.3787011622 0.1391615286 0 -2.3946672324 -0.9447413503 -0.1023925103