Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF8 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:.6538,-.9705,-.1544;.3189,-.9508,-1.5026;-.227,-1.7808,.5475;1.9646,-1.3911,.013;.5572,.4183,.4322;1.3284,1.0289,.1722;-.3462,.9234,.2992;-2.8249,-.9864,.9605;-1.6078,1.6367,.1632;-2.3152,.9913,.4138;2.5458,1.8972,-.2137;3.3222,1.3777,.028;-1.7488,1.8154,-.7735;2.5705,1.9288,-1.1778;-3.408,-.2252,.8578;-3.9199,-.4258,.0662; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5067545/Gau-8470.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5067545/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/water/CONF8/ #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/ CONF8 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 10 11 11 15 2 3 4 5 6 7 11 9 15 10 13 15 12 14 16 1.3893 1.3875 1.3868 1.5107 1.0174 1.0435 1.5443 1.4557 0.9643 0.9899 0.9639 1.6945 0.9649 0.965 0.9639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 3 3 4 1 1 6 7 7 10 6 6 12 8 8 10 1 1 1 1 1 1 5 5 5 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 10 13 13 12 14 14 10 16 16 110.2489 110.4433 110.3894 111.2143 107.4527 107.0005 113.8288 116.7911 109.4648 106.0323 107.9609 105.2126 105.604 106.7499 104.318 101.8075 104.1456 106.0587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 5 5 9 5 5 9 6 7 10 6 7 10 11 9 15 11 9 15 4 8 1 4 8 1 -1 -1 -1 -2 -2 -2 177.3185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7474 174.5875 180.8498 177.8925 178.8674 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 13 13 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 15 6 7 6 7 6 7 10 13 10 13 12 14 12 14 8 16 8 16 -75.5123 53.6186 164.2289 -66.6402 44.7058 173.8367 46.9802 -65.6616 179.0351 66.3933 -52.4277 57.7959 174.4409 -75.3355 -5.3724 -113.4808 107.8837 -0.2247 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 352 232 442.0741659462 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= 2.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Berny optimization. local minimum Step number 60 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00084 0.00207 0.00533 0.01043 0.01520 0.01862 0.02123 0.02376 0.02545 0.02593 0.03166 0.03238 0.03811 0.05238 0.05850 0.07265 0.08395 0.09095 0.10741 0.11429 0.12105 0.12308 0.13672 0.14611 0.15860 0.16193 0.23409 0.25126 0.30457 0.35368 0.39529 0.39691 0.42713 0.45696 0.50309 0.54227 0.54507 0.54797 0.55318 0.57392 1.10415 -4.73868817e-06 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 2.64636 2.66614 2.63573 2.84741 1.91675 1.94148 2.97493 2.89184 1.83582 1.86522 1.82573 3.33545 1.82771 1.82745 1.82514 1.91612 1.93694 1.92510 1.93577 1.87099 1.87750 1.99675 2.00576 1.91317 1.78240 1.91659 1.84508 1.90749 1.92159 1.83173 1.67712 1.83283 1.94108 3.13353 3.07915 2.92767 3.17926 3.10399 3.02750 -1.24137 0.99478 2.95626 -1.09078 0.87342 3.10957 0.49422 -1.45434 2.79223 0.84367 -0.91245 1.09321 3.07253 -1.20499 -0.05318 -1.92419 1.91892 0.04791 -0.00004 -0.00004 -0.00000 0.00004 0.00006 0.00015 -0.00000 0.00004 0.00002 -0.00004 -0.00002 -0.00005 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00005 0.00007 -0.00002 -0.00004 0.00011 -0.00005 0.00007 -0.00003 -0.00003 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00009 0.00003 0.00000 -0.00003 0.00001 0.00008 0.00001 0.00000 -0.00004 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00003 0.00003 0.00001 -0.00001 -0.00000 0.00009 0.00009 0.00010 0.00009 0.00010 0.00009 -0.00026 -0.00027 -0.00027 -0.00028 -0.00016 -0.00016 -0.00016 -0.00015 0.00014 0.00013 0.00016 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00003 0.00003 0.00001 -0.00001 -0.00000 0.00009 0.00009 0.00010 0.00009 0.00010 0.00009 -0.00026 -0.00027 -0.00027 -0.00028 -0.00016 -0.00016 -0.00016 -0.00015 0.00014 0.00013 0.00016 0.00015 2.64637 2.66614 2.63573 2.84741 1.91675 1.94148 2.97491 2.89186 1.83582 1.86522 1.82573 3.33545 1.82771 1.82745 1.82514 1.91612 1.93694 1.92510 1.93577 1.87099 1.87751 1.99676 2.00575 1.91316 1.78239 1.91660 1.84509 1.90751 1.92160 1.83173 1.67711 1.83283 1.94110 3.13350 3.07918 2.92770 3.17927 3.10398 3.02750 -1.24128 0.99486 2.95636 -1.09068 0.87352 3.10966 0.49396 -1.45461 2.79196 0.84339 -0.91261 1.09306 3.07237 -1.20515 -0.05304 -1.92406 1.91908 0.04806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000041 0.000603 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.424271e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 6 7 8 9 9 10 11 11 15 2 3 4 5 6 7 11 9 15 10 13 15 12 14 16 1.4004 1.4109 1.3948 1.5068 1.0143 1.0274 1.5743 1.5303 0.9715 0.987 0.9661 1.765 0.9672 0.967 0.9658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 3 3 4 1 1 6 7 7 10 6 6 12 8 8 10 1 1 1 1 1 1 5 5 5 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 10 13 13 12 14 14 10 16 16 109.7856 110.9783 110.3003 110.9116 107.1999 107.5728 114.4053 114.9213 109.6166 102.1239 109.8123 105.7155 109.2914 110.0989 104.9503 96.0918 105.0132 111.2155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 5 5 9 5 5 6 7 10 6 7 11 9 15 11 9 4 8 1 4 8 -1 -1 -1 -2 -2 179.5381 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.4223 167.7433 182.1582 177.8456 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 13 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 6 7 6 7 6 7 10 13 10 13 12 14 12 14 8 16 8 -71.1255 56.9965 169.3812 -62.4968 50.0432 178.1652 28.3166 -83.3276 159.9827 48.3386 -52.2793 62.6365 176.0432 -69.0411 -3.0468 -110.2481 109.9463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0135758880 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:.6538,-.9705,-.1544;.3189,-.9508,-1.5026;-.227,-1.7808,.5475;1.9646,-1.3911,.013;.5572,.4183,.4322;1.3284,1.0289,.1722;-.3462,.9234,.2992;-2.8249,-.9864,.9605;-1.6078,1.6367,.1632;-2.3152,.9913,.4138;2.5458,1.8972,-.2137;3.3222,1.3777,.028;-1.7488,1.8154,-.7735;2.5705,1.9288,-1.1778;-3.408,-.2252,.8578;-3.9199,-.4258,.0662; 0.000000 1.389297 0.000000 1.387451 2.278034 0.000000 1.386755 2.280153 2.289231 0.000000 1.510691 2.382178 2.337621 2.330306 0.000000 2.135225 2.782673 3.233334 2.507240 1.017401 0.000000 2.189133 2.683492 2.718144 3.283028 1.043537 1.682750 0.000000 3.653046 3.993951 2.747883 4.899070 3.700172 4.683262 3.198202 0.000000 3.466021 3.630748 3.705924 4.685331 2.498880 2.998523 1.455707 2.999642 0.000000 3.603687 3.792475 3.473198 4.914599 2.929128 3.651864 1.973542 2.114213 0.989874 0.000000 3.436115 3.838201 4.668584 3.346949 2.561013 1.544343 3.094400 6.207963 4.178847 4.984427 0.000000 3.559187 4.096937 4.779449 3.083773 2.954495 2.029233 3.706412 6.651769 4.938718 5.663870 0.964938 0.000000 3.730552 3.529727 4.122341 4.968851 2.953547 3.313953 1.978300 3.466297 0.963937 1.552347 4.331725 5.152608 0.000000 3.623076 3.669768 4.956147 3.578619 2.987781 2.043311 3.420453 6.494697 4.397945 5.223271 0.964969 1.524079 4.339643 0.000000 4.251862 4.470777 3.554567 5.562175 4.039625 4.947400 3.317538 0.964312 2.681457 1.694486 6.411029 6.968101 3.094959 6.672802 0.000000 4.611313 4.550169 3.962994 5.963388 4.570715 5.447236 3.826992 1.520930 3.099863 2.168849 6.876085 7.463439 3.231402 7.015473 0.963865 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:-.5828,-.9312,.0461;-.4793,-.9227,1.4315;.4494,-1.6746,-.5079;-1.8199,-1.4215,-.3442;-.4725,.4735,-.4986;-1.3112,1.0335,-.3642;.3644,1.0258,-.2094;3.0279,-.7255,-.469;1.5409,1.8062,.1454;2.3174,1.2075,.0091;-2.6254,1.8228,-.1774;-3.3183,1.2657,-.5525;1.5126,1.9717,1.0946;-2.8125,1.8314,.7693;3.5394,.065,-.2603;3.923,-.1239,.6035; 1.7258623 0.9439413 0.7033265 -24.64453 -24.64392 -24.64316 -19.15656 -19.15213 -19.14310 -19.13899 -6.85983 -1.20649 -1.16093 -1.15900 -1.06139 -1.04086 -1.03376 -1.01893 -0.58746 -0.58020 -0.55166 -0.54813 -0.54192 -0.53198 -0.50847 -0.49956 -0.44177 -0.42649 -0.42179 -0.41659 -0.41283 -0.40492 -0.39282 -0.38684 -0.37059 -0.36510 -0.34459 -0.33947 -0.33440 -0.00597 0.01285 0.02874 0.03720 0.07174 0.08134 0.10908 0.11863 0.12488 0.12883 0.13378 0.15206 0.15539 0.16075 0.17093 0.17566 0.19581 0.20086 0.20910 0.21437 0.22547 0.23725 0.24331 0.25531 0.25907 0.26638 0.27648 0.27986 0.28451 0.29269 0.29598 0.30536 0.31221 0.32839 0.33919 0.34835 0.35464 0.36962 0.38548 0.40595 0.42663 0.44144 0.48417 0.49468 0.50204 0.50631 0.51291 0.53144 0.54171 0.56331 0.57461 0.59057 0.63030 0.65612 0.67044 0.73659 0.91173 0.92602 0.94505 0.94945 0.96175 0.97214 0.99927 1.00635 1.01765 1.02385 1.03977 1.08339 1.09496 1.14877 1.21268 1.24032 1.25564 1.27709 1.28803 1.30205 1.32772 1.33338 1.34825 1.36355 1.36736 1.38024 1.38716 1.40201 1.42353 1.43459 1.45099 1.45154 1.49640 1.50079 1.51886 1.55436 1.56156 1.59887 1.60987 1.64000 1.65796 1.69305 1.75523 1.79850 1.88102 1.95554 1.96021 1.96904 1.99150 2.01170 2.02303 2.04350 2.05462 2.11056 2.26452 2.29982 2.31572 2.35224 2.35528 2.39853 2.56703 2.59731 2.62322 2.66484 2.69597 2.76883 2.83883 2.86455 3.07985 3.09703 3.11297 3.13474 3.14627 3.20140 3.21633 3.26312 3.29804 3.30330 3.31876 3.45323 3.57645 3.65740 3.67710 3.77391 3.78900 3.80088 3.80138 3.80843 3.82741 3.83775 3.86906 3.87505 3.88316 3.90244 3.91900 3.97087 3.97917 4.10000 4.26459 4.28304 4.39270 4.64187 4.65612 4.96420 4.97521 4.99706 5.07235 5.34663 5.36203 5.38189 5.55314 5.58305 5.59208 5.65903 5.81063 6.28647 6.30137 6.32045 6.36582 6.39149 6.41705 6.43643 6.57610 6.60211 14.56000 49.86474 49.86520 49.91086 49.94850 66.82515 66.83155 66.83435 1-A. 0.6693 4.8643 3.6787 6.1353 -27.7622 -56.0828 -47.9812 -10.8992 7.1826 7.0889 16.1798 -12.1407 -4.0391 -10.8992 7.1826 7.0889 -28.2169 -5.4468 2.5313 5.7143 7.0742 37.9048 1.7052 10.4116 17.2425 0.5889 -831.9416 -583.8493 -142.2200 -119.6259 119.6162 0.3223 30.0542 10.9045 17.3130 -275.6841 -172.4434 -100.5432 28.9157 -6.0353 -5.9098 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:.4501,-.9325,.011;.0893,-.9428,-1.342;-.5365,-1.5926,.7735;1.7007,-1.5209,.1988;.5327,.4835,.5193;1.3235,1.0106,.1648;-.3271,1.0345,.4072;-2.3555,-1.037,.6493;-1.6587,1.7819,.3059;-2.3142,1.0462,.3636;2.5765,1.8213,-.3364;3.3785,1.3092,-.1634;-1.7593,2.1531,-.5804;2.5458,1.9197,-1.2979;-3.1538,-.484,.626;-3.6283,-.7629,-.1676; 0.000000 1.400395 0.000000 1.410858 2.299830 0.000000 1.394767 2.303268 2.310981 0.000000 1.506787 2.386559 2.349082 2.341968 0.000000 2.135929 2.758584 3.256808 2.559700 1.014300 0.000000 2.151872 2.672706 2.660781 3.268958 1.027389 1.668543 0.000000 2.879178 3.154503 1.905934 4.109694 3.266583 4.238195 2.909294 0.000000 3.449955 3.632526 3.586748 4.712284 2.556075 3.083576 1.530297 2.923940 0.000000 3.417806 3.555592 3.208009 4.768329 2.906182 3.643342 1.987590 2.103109 0.987034 0.000000 3.496529 3.852042 4.751552 3.496290 2.588177 1.574264 3.098855 5.784936 4.283783 5.000962 0.000000 3.692024 4.156906 4.962403 3.309949 3.040752 2.102334 3.759365 6.248469 5.081056 5.723107 0.967184 0.000000 3.840882 3.685394 4.166300 5.106565 3.041351 3.371073 2.068200 3.470478 0.966134 1.556996 4.355259 5.223287 0.000000 3.773622 3.772342 5.111489 3.846057 3.068714 2.111823 3.456094 6.046134 4.502102 5.209910 0.967047 1.534018 4.370676 0.000000 3.683486 3.821189 2.846223 4.982404 3.812914 4.742715 3.216227 0.971475 2.733515 1.765042 6.251178 6.819840 3.217839 6.478034 0.000000 4.085893 3.902819 3.336652 5.395124 4.397701 5.270346 3.802513 1.537101 3.252627 2.298256 6.723555 7.306787 3.488094 6.825933 0.965823 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:-.3484,-.925,.02;-.1942,-.8552,1.4101;.8363,-1.4166,-.5678;-1.4413,-1.7212,-.3219;-.5909,.4491,-.5487;-1.5022,.8378,-.3313;.1386,1.1406,-.336;2.4981,-.5563,-.2062;1.2966,2.1061,-.0742;2.0673,1.4927,-.0093;-2.9332,1.4288,-.0458;-3.6038,.7847,-.3119;1.202,2.5009,.8025;-3.0614,1.5438,.9058;3.1805,.1254,-.0903;3.5727,-.0575,.7732; 1.7380072 1.0315836 0.7498060 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 2.63323037e-01 1.91375539e+00 1.44733136e+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 -0.000619248 0.007689524 0.004367294 -0.002847906 0.000979194 -0.010138680 -0.007678328 -0.005176623 0.005103046 0.009907702 -0.003013735 0.001312895 0.000537452 0.001545833 0.000347770 -0.002461055 -0.002645761 0.000844050 0.002993161 -0.002363003 0.000088621 0.002228997 -0.002683378 0.001195768 -0.001257353 0.002163121 0.000994306 -0.000406592 -0.000365773 0.000202827 0.000321004 0.001659408 0.000009476 0.002644682 -0.000766688 0.001430673 -0.000216874 0.001251298 -0.002439052 -0.000259275 0.001140313 -0.002576047 -0.000454279 0.000917403 0.001404558 -0.002432088 -0.000331132 -0.002147506 0.010138680 0.003244313 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -630.624001711312 -630.624001908895 -0.000000197583 -630.624001909669 -0.000000000774 -630.624001910946 -0.000000001277 -630.624001910979 -0.000000000033 -630.624001911 5 6.286078516532e+02 -2.392649141291e+03 6.859636963016e+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) PT23458S Fri Apr 21 11:02:24 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 0.947136 -0.413786 -0.426796 -0.431630 -0.940665 0.575806 0.612528 0.321794 -0.769943 0.464380 -0.626762 0.329569 0.329127 0.328231 -0.616564 0.317574 -0.00000 -24.65510 -24.64971 -24.64729 -19.16955 -19.15165 -19.13855 -19.13509 -6.87157 -1.20886 -1.16646 -1.16193 -1.06930 -1.03721 -1.02943 -1.01620 -0.59535 -0.58873 -0.55117 -0.54963 -0.54012 -0.53218 -0.50967 -0.50252 -0.44016 -0.43076 -0.42505 -0.41670 -0.41161 -0.40602 -0.39934 -0.38981 -0.37671 -0.37042 -0.34681 -0.33977 -0.33005 -0.00550 0.01550 0.02832 0.03801 0.07217 0.08710 0.10637 0.12236 0.12700 0.13111 0.13908 0.15646 0.15723 0.16575 0.17106 0.17458 0.19588 0.20042 0.20295 0.21576 0.22527 0.22866 0.24934 0.25179 0.25484 0.26624 0.27243 0.27729 0.28536 0.28739 0.29389 0.29700 0.31869 0.32505 0.33485 0.34693 0.35012 0.36818 0.37430 0.41720 0.43337 0.46590 0.47961 0.49343 0.50050 0.50868 0.51282 0.52704 0.54034 0.55775 0.56990 0.59559 0.63287 0.65715 0.66860 0.73610 0.91494 0.92617 0.94221 0.95075 0.97566 0.98365 0.99218 1.00839 1.01411 1.02596 1.07332 1.07978 1.09266 1.14571 1.22154 1.24415 1.24824 1.26962 1.28157 1.29697 1.31842 1.33011 1.35120 1.35657 1.36670 1.37059 1.38540 1.39284 1.41229 1.42827 1.44007 1.45463 1.48311 1.48892 1.53015 1.53790 1.55639 1.59124 1.61954 1.63596 1.65224 1.70282 1.75651 1.79515 1.86871 1.93965 1.96326 1.97123 2.01186 2.01439 2.03233 2.05777 2.06392 2.19680 2.25579 2.28109 2.29930 2.33303 2.38752 2.39239 2.56710 2.59815 2.60671 2.64763 2.68578 2.73902 2.82268 2.84646 3.08091 3.09594 3.11453 3.14075 3.16003 3.17791 3.19647 3.25186 3.29343 3.29629 3.32173 3.44190 3.60096 3.66407 3.69135 3.75906 3.77119 3.79166 3.79899 3.80725 3.82830 3.83321 3.86329 3.87321 3.88385 3.89631 3.90506 3.95721 3.96769 4.08117 4.24021 4.25551 4.37276 4.63410 4.64544 4.96365 4.98751 4.99779 5.06214 5.33928 5.36520 5.38757 5.50958 5.58189 5.61043 5.64978 5.75155 6.28477 6.29842 6.32725 6.36215 6.39264 6.43552 6.44636 6.56816 6.62532 14.52726 49.85993 49.86794 49.89646 49.93947 66.81562 66.82759 66.83708 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 0.927968 -0.399822 -0.427848 -0.415565 -0.895341 0.592603 0.588338 0.323996 -0.745590 0.435890 -0.642102 0.332721 0.328300 0.331805 -0.654340 0.318987 -0.00000 -9.43062773e-01 2.08210947e+00 1.71428234e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3970 5.2922 4.3573 7.2622 -30.3451 -53.9339 -48.8469 -5.9961 5.4439 7.6610 14.0302 -9.5586 -4.4716 -5.9961 5.4439 7.6610 -62.1654 6.5951 3.1330 7.9892 6.4421 41.4508 -1.2286 8.2508 21.7550 -2.2951 -732.8584 -546.6153 -139.9731 -54.3737 74.3748 -0.1917 42.6796 3.4934 15.5025 -275.1901 -154.2417 -102.0996 32.3636 0.6339 -6.5158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.6240019 6.484E-9 4.254E-5 9.5556781,-5.5180812,-4.0375969,6.518111,2.8610965,-5.8460329 C01 [X(B1F3H8O4)] 0.317981 2.1433734 -1.862297 -0.000047675 -0.000025723 -0.000021198 0.000032463 0.000011580 0.000042190 0.000092854 -0.000026891 0.000004544 0.000010955 0.000016408 0.000010591 -0.000027080 -0.000073695 -0.000002233 0.000096445 -0.000034928 -0.000019841 -0.000041411 0.000148437 -0.000011778 0.000028920 -0.000026056 0.000016752 -0.000073445 -0.000052994 -0.000017074 -0.000025113 -0.000009966 0.000044496 -0.000030145 0.000061941 -0.000008390 -0.000017289 0.000029517 0.000003789 -0.000004304 -0.000026116 0.000012481 -0.000011423 0.000017972 0.000003212 0.000005348 0.000030765 -0.000078611 0.000010900 -0.000040250 0.000021070 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:.4501,-.9325,.011;.0893,-.9428,-1.342;-.5365,-1.5926,.7735;1.7007,-1.5209,.1988;.5327,.4835,.5193;1.3235,1.0106,.1648;-.3271,1.0345,.4072;-2.3555,-1.037,.6493;-1.6587,1.7819,.3059;-2.3142,1.0462,.3636;2.5765,1.8213,-.3364;3.3785,1.3092,-.1634;-1.7593,2.1531,-.5803;2.5458,1.9197,-1.2979;-3.1538,-.484,.626;-3.6283,-.7629,-.1676; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF8 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:.4501,-.9325,.011;.0893,-.9428,-1.342;-.5365,-1.5926,.7735;1.7007,-1.5209,.1988;.5327,.4835,.5193;1.3235,1.0106,.1648;-.3271,1.0345,.4072;-2.3555,-1.037,.6493;-1.6587,1.7819,.3059;-2.3142,1.0462,.3636;2.5765,1.8213,-.3364;3.3785,1.3092,-.1634;-1.7593,2.1531,-.5804;2.5458,1.9197,-1.2979;-3.1538,-.484,.626;-3.6283,-.7629,-.1676; Optimization 4H2O-BF3/ CONF8 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/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 6 7 8 9 9 10 11 11 15 2 3 4 5 6 7 11 9 15 10 13 15 12 14 16 1.4004 1.4109 1.3948 1.5068 1.0143 1.0274 1.5743 1.5303 0.9715 0.987 0.9661 1.765 0.9672 0.967 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 10 1 1 1 1 1 1 5 5 5 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 10 13 13 12 14 14 10 16 16 109.7856 110.9783 110.3003 110.9116 107.1999 107.5728 114.4053 114.9213 109.6166 102.1239 109.8123 105.7155 109.2914 110.0989 104.9503 96.0918 105.0132 111.2155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 5 5 9 5 5 9 6 7 10 6 7 10 11 9 15 11 9 15 4 8 1 4 8 1 -1 -1 -1 -2 -2 -2 179.5381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.4223 167.7433 182.1582 177.8456 173.4631 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 13 13 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 15 6 7 6 7 6 7 10 13 10 13 12 14 12 14 8 16 8 16 -71.1255 56.9965 169.3812 -62.4968 50.0432 178.1652 28.3166 -83.3276 159.9827 48.3386 -52.2793 62.6365 176.0432 -69.0411 -3.0468 -110.2481 109.9463 2.745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00005 0.00033 0.00205 0.00414 0.00659 0.00859 0.00992 0.01102 0.01328 0.01619 0.02057 0.02234 0.02384 0.02456 0.02698 0.02944 0.03096 0.03416 0.04475 0.06805 0.07269 0.07385 0.08491 0.08591 0.09335 0.10099 0.13914 0.17845 0.18955 0.27593 0.28906 0.32746 0.34370 0.38104 0.39795 0.45041 0.49423 0.52083 0.52234 0.52356 0.52538 0.76398 Angle between NR and scaled steps= 0.84 degrees. Angle between quadratic step and forces= 84.97 degrees. 1 2 3 4 0.08058945 0.00334265 0.00000482 0.00000000 0.00201541 0.00001645 0.00001610 0.00001610 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 2.64636 2.66614 2.63573 2.84741 1.91675 1.94148 2.97493 2.89184 1.83582 1.86522 1.82573 3.33545 1.82771 1.82745 1.82514 1.91612 1.93694 1.92510 1.93577 1.87099 1.87750 1.99675 2.00576 1.91317 1.78240 1.91659 1.84508 1.90749 1.92159 1.83173 1.67712 1.83283 1.94108 3.13353 3.07915 2.92767 3.17926 3.10399 3.02750 -1.24137 0.99478 2.95626 -1.09078 0.87342 3.10957 0.49422 -1.45434 2.79223 0.84367 -0.91245 1.09321 3.07253 -1.20499 -0.05318 -1.92419 1.91892 0.04791 -0.00004 -0.00004 -0.00000 0.00004 0.00006 0.00015 -0.00000 0.00004 0.00002 -0.00004 -0.00002 -0.00005 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00005 0.00007 -0.00002 -0.00004 0.00011 -0.00005 0.00007 -0.00003 -0.00003 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00009 0.00003 0.00000 -0.00003 0.00001 0.00008 0.00001 0.00000 -0.00004 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00002 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 0.00000 0.00024 -0.00039 -0.00013 0.00061 0.00159 -0.00005 -0.00456 0.00383 0.00002 0.00024 -0.00011 -0.00524 0.00004 0.00001 -0.00022 0.00014 -0.00035 -0.00027 -0.00009 0.00022 0.00037 0.00149 0.00084 -0.00240 0.00139 -0.00047 0.00010 0.00292 -0.00184 0.00034 0.00070 0.00000 -0.00425 0.01283 0.00160 0.00424 0.00106 -0.00156 0.00794 0.02685 0.02556 0.02669 0.02541 0.02649 0.02520 -0.10171 -0.10316 -0.10246 -0.10390 -0.06932 -0.06592 -0.06949 -0.06609 0.07729 0.07838 0.07962 0.08071 0.00024 -0.00039 -0.00013 0.00061 0.00159 -0.00005 -0.00456 0.00383 0.00002 0.00024 -0.00011 -0.00524 0.00004 0.00001 -0.00022 0.00014 -0.00035 -0.00027 -0.00009 0.00022 0.00037 0.00149 0.00088 -0.00241 0.00139 -0.00046 0.00010 0.00291 -0.00186 0.00032 0.00068 -0.00005 -0.00425 0.01282 0.00160 0.00424 0.00109 -0.00155 0.00794 0.02684 0.02557 0.02668 0.02542 0.02648 0.02522 -0.10172 -0.10317 -0.10244 -0.10389 -0.06937 -0.06595 -0.06947 -0.06605 0.07732 0.07836 0.07964 0.08068 2.64661 2.66575 2.63560 2.84802 1.91834 1.94144 2.97037 2.89567 1.83584 1.86547 1.82562 3.33021 1.82775 1.82747 1.82492 1.91626 1.93658 1.92484 1.93568 1.87121 1.87787 1.99824 2.00663 1.91076 1.78379 1.91612 1.84518 1.91040 1.91973 1.83205 1.67780 1.83278 1.93682 3.14635 3.08075 2.93191 3.18035 3.10244 3.03544 -1.21454 1.02035 2.98294 -1.06535 0.89990 3.13479 0.39250 -1.55751 2.68978 0.73977 -0.98181 1.02727 3.00306 -1.27104 0.02414 -1.84583 1.99856 0.12859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000041 0.277576 0.080717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.616808e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 447.4582979595 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) -0.0141070458 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.400395 0.000000 1.410858 2.299830 0.000000 1.394767 2.303268 2.310981 0.000000 1.506787 2.386559 2.349082 2.341968 0.000000 2.135929 2.758584 3.256808 2.559700 1.014300 0.000000 2.151872 2.672706 2.660781 3.268958 1.027389 1.668543 0.000000 2.879178 3.154503 1.905934 4.109694 3.266583 4.238195 2.909294 0.000000 3.449955 3.632526 3.586748 4.712284 2.556075 3.083576 1.530297 2.923940 0.000000 3.417806 3.555592 3.208009 4.768329 2.906182 3.643342 1.987590 2.103109 0.987034 0.000000 3.496529 3.852042 4.751552 3.496290 2.588177 1.574264 3.098855 5.784936 4.283783 5.000962 0.000000 3.692024 4.156906 4.962403 3.309949 3.040752 2.102334 3.759365 6.248469 5.081056 5.723107 0.967184 0.000000 3.840882 3.685394 4.166300 5.106565 3.041351 3.371073 2.068200 3.470478 0.966134 1.556996 4.355259 5.223287 0.000000 3.773622 3.772342 5.111489 3.846057 3.068714 2.111823 3.456094 6.046134 4.502102 5.209910 0.967047 1.534018 4.370676 0.000000 3.683486 3.821189 2.846223 4.982404 3.812914 4.742715 3.216227 0.971475 2.733515 1.765042 6.251178 6.819840 3.217839 6.478034 0.000000 4.085893 3.902819 3.336652 5.395124 4.397701 5.270346 3.802513 1.537101 3.252627 2.298256 6.723555 7.306787 3.488094 6.825933 0.965823 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:-.3484,-.925,.02;-.1942,-.8552,1.4101;.8363,-1.4166,-.5678;-1.4413,-1.7212,-.3219;-.5909,.4491,-.5487;-1.5022,.8378,-.3313;.1386,1.1406,-.336;2.4981,-.5563,-.2062;1.2966,2.1061,-.0742;2.0673,1.4927,-.0093;-2.9332,1.4288,-.0458;-3.6038,.7847,-.3119;1.202,2.5009,.8025;-3.0614,1.5438,.9058;3.1805,.1254,-.0903;3.5727,-.0575,.7732; 1.7380072 1.0315836 0.7498060 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 -630.624001910986 -630.624001911 1 6.286078593301e+02 -2.392649143874e+03 6.859636912079e+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= 2.29D+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= 1.62D+00 1.78D-01. 48 vectors produced by pass 2 Test12= 1.33D-14 1.96D-09 XBig12= 2.89D-02 1.77D-02. 48 vectors produced by pass 3 Test12= 1.33D-14 1.96D-09 XBig12= 6.78D-05 9.68D-04. 48 vectors produced by pass 4 Test12= 1.33D-14 1.96D-09 XBig12= 1.16D-07 4.13D-05. 33 vectors produced by pass 5 Test12= 1.33D-14 1.96D-09 XBig12= 1.57D-10 1.23D-06. 6 vectors produced by pass 6 Test12= 1.33D-14 1.96D-09 XBig12= 1.71D-13 5.26D-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. 63.923 -0.033 58.192 0.492 1.854 54.296 59.932 0.584 54.700 0.829 2.414 53.284 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3664.200S Fri Apr 21 11:17:44 2023 -24.65510 -24.64971 -24.64729 -19.16955 -19.15165 -19.13855 -19.13509 -6.87157 -1.20886 -1.16646 -1.16193 -1.06929 -1.03721 -1.02943 -1.01620 -0.59535 -0.58873 -0.55117 -0.54963 -0.54012 -0.53218 -0.50967 -0.50252 -0.44016 -0.43076 -0.42505 -0.41670 -0.41161 -0.40602 -0.39934 -0.38981 -0.37671 -0.37042 -0.34681 -0.33977 -0.33005 -0.00550 0.01550 0.02832 0.03801 0.07217 0.08710 0.10637 0.12236 0.12700 0.13111 0.13908 0.15646 0.15723 0.16575 0.17106 0.17458 0.19588 0.20042 0.20295 0.21576 0.22527 0.22866 0.24934 0.25179 0.25484 0.26624 0.27243 0.27729 0.28536 0.28739 0.29389 0.29700 0.31869 0.32505 0.33485 0.34693 0.35012 0.36818 0.37430 0.41720 0.43337 0.46590 0.47961 0.49343 0.50050 0.50868 0.51282 0.52704 0.54034 0.55775 0.56990 0.59559 0.63287 0.65715 0.66860 0.73610 0.91494 0.92617 0.94221 0.95075 0.97566 0.98365 0.99218 1.00839 1.01411 1.02596 1.07332 1.07978 1.09266 1.14571 1.22154 1.24415 1.24824 1.26962 1.28157 1.29697 1.31842 1.33011 1.35120 1.35657 1.36670 1.37059 1.38540 1.39284 1.41229 1.42827 1.44007 1.45463 1.48311 1.48892 1.53015 1.53790 1.55639 1.59124 1.61954 1.63596 1.65224 1.70282 1.75651 1.79515 1.86871 1.93965 1.96326 1.97123 2.01186 2.01439 2.03233 2.05777 2.06392 2.19680 2.25579 2.28109 2.29930 2.33303 2.38752 2.39239 2.56710 2.59815 2.60671 2.64763 2.68578 2.73902 2.82268 2.84646 3.08091 3.09594 3.11453 3.14075 3.16003 3.17791 3.19647 3.25186 3.29343 3.29629 3.32173 3.44190 3.60096 3.66407 3.69135 3.75906 3.77119 3.79166 3.79899 3.80725 3.82830 3.83321 3.86329 3.87321 3.88385 3.89631 3.90506 3.95721 3.96769 4.08117 4.24021 4.25551 4.37276 4.63410 4.64544 4.96365 4.98751 4.99779 5.06214 5.33928 5.36520 5.38757 5.50958 5.58189 5.61043 5.64978 5.75155 6.28477 6.29842 6.32725 6.36215 6.39264 6.43552 6.44636 6.56816 6.62532 14.52726 49.85993 49.86794 49.89646 49.93947 66.81562 66.82759 66.83707 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 0.927969 -0.399822 -0.427848 -0.415565 -0.895340 0.592603 0.588338 0.323996 -0.745590 0.435890 -0.642103 0.332721 0.328300 0.331805 -0.654340 0.318987 -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 0.927969 -0.399822 -0.427848 -0.415565 0.285600 0.018600 0.022423 -0.011357 -0.00000 -9.43063136e-01 2.08210919e+00 1.71428223e+00 6.39231214e+01 -3.28228810e-02 5.81922539e+01 4.92450203e-01 1.85373966e+00 5.42956729e+01 -23.2613 -13.3396 0.0005 0.0008 0.0015 6.4093 10.8613 35.5506 56.0800 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 3.3572 34.5835 55.9999 71.6773 87.2635 91.7695 146.4759 216.4667 225.1697 231.1455 246.8806 277.8548 334.1148 358.5122 370.5100 386.9320 415.2573 476.6270 485.0553 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0.362126 12 0.135433e+01 0.131724 0.303305 13 0.124910e+01 0.096596 0.222421 14 0.121547e+01 0.084744 0.195131 15 0.120091e+01 0.079512 0.183083 16 0.118281e+01 0.072914 0.167891 17 0.115581e+01 0.062888 0.144804 18 0.111142e+01 0.045880 0.105643 19 0.110651e+01 0.043956 0.101211 20 0.109656e+01 0.040034 0.092181 21 0.109502e+01 0.039423 0.090775 22 0.109097e+01 0.037813 0.087068 0.100000e+01 0.000000 0.000000 0.651424e+08 7.813864 17.992086 0.748541e+06 5.874216 13.525881 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3970 5.2922 4.3573 7.2622 -30.3450 -53.9339 -48.8469 -5.9961 5.4439 7.6610 14.0302 -9.5586 -4.4716 -5.9961 5.4439 7.6610 -62.1655 6.5951 3.1330 7.9891 6.4421 41.4508 -1.2287 8.2508 21.7550 -2.2951 -732.8581 -546.6153 -139.9731 -54.3737 74.3748 -0.1917 42.6796 3.4934 15.5025 -275.1901 -154.2417 -102.0996 32.3636 0.6339 -6.5158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.6240019 5.493E-9 4.252E-5 0.1098783 0.1239954 -630.5000066 -630.4990624 -630.5578935 9.5556851,-5.5180896,-4.0375955,6.5181074,2.8610914,-5.8460336 C01 [X(B1F3H8O4)] 0.3179814 2.1433731 -1.8622969 2.2974852 -0.0044583 0.0183888 0.0331372 2.410558 -0.0008749 -0.0292949 0.0727622 2.2856136 -0.6372958 -0.0165894 -0.1725439 -0.0091878 -0.6326728 -0.0313941 -0.156867 -0.0763268 -1.2387822 -1.1012261 -0.2033258 0.2667658 -0.2164776 -0.7754626 0.1789125 0.2682751 0.1685823 -0.7706591 -1.1552183 0.295888 -0.0879245 0.2736067 -0.7602344 0.0450016 -0.074056 0.0271366 -0.591811 -1.5485816 0.0105123 0.0967192 0.0244715 -1.5103191 -0.0745808 0.0875904 -0.0721127 -0.7751982 1.1746734 0.5186382 -0.2698415 0.5113141 0.6438604 -0.1723925 -0.2867313 -0.1885643 0.5215575 1.3642588 -0.5973213 0.0582558 -0.598775 0.6695288 -0.0242848 0.0888985 -0.039444 0.4178377 0.6694458 -0.0451054 -0.0109545 -0.0502746 0.3899404 -0.0477153 0.0367584 -0.072582 0.3777403 -1.2513991 0.0742135 0.0911332 0.1060116 -1.1409396 0.0608463 0.052144 0.0491249 -0.635588 0.5968477 0.2976603 -0.0844704 0.309596 0.8733686 -0.0681647 -0.102228 -0.0744855 0.37725 -0.9875471 -0.2614419 0.0452271 -0.2644826 -0.8722408 0.0971737 0.0598399 0.1043303 -0.6886719 0.3755734 0.0371109 0.0282017 0.0372282 0.4106587 0.0037505 0.0640635 -0.0086625 0.3855402 0.3772445 -0.0075451 -0.0532273 -0.0292317 0.4306965 -0.0171397 -0.0238226 0.0181537 0.3311078 0.3752023 0.0134323 0.0513696 0.0262211 0.4419835 -0.032628 0.0186728 -0.01071 0.357393 -0.9675898 -0.1406819 0.0216533 -0.150278 -0.9514964 0.1614628 0.0252112 0.1515741 -0.6962426 0.4181267 0.0290134 0.0012475 -0.0028792 0.3727708 -0.0779725 -0.0284539 -0.0487762 0.342913 63.7755672|0.7253205|58.224291|-0.5920288|-2.0201514|54.41119 -0.000047508 -0.000025573 -0.000021208 0.000032451 0.000011570 0.000042179 0.000092796 -0.000026949 0.000004606 0.000010899 0.000016422 0.000010587 -0.000027086 -0.000073667 -0.000002346 0.000096311 -0.000035031 -0.000019783 -0.000041292 0.000148368 -0.000011756 0.000028787 -0.000026017 0.000016755 -0.000073468 -0.000052979 -0.000017034 -0.000025118 -0.000009984 0.000044501 -0.000030229 0.000062071 -0.000008272 -0.000017149 0.000029410 0.000003835 -0.000004309 -0.000026096 0.000012441 -0.000011453 0.000017978 0.000003045 0.000005416 0.000030714 -0.000078714 0.000010952 -0.000040236 0.000021165 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:.4501,-.9325,.011;.0893,-.9428,-1.342;-.5365,-1.5926,.7735;1.7007,-1.5209,.1988;.5327,.4835,.5193;1.3235,1.0106,.1648;-.3271,1.0345,.4072;-2.3555,-1.037,.6493;-1.6587,1.7819,.3059;-2.3142,1.0462,.3636;2.5765,1.8213,-.3364;3.3785,1.3092,-.1634;-1.7593,2.1531,-.5803;2.5458,1.9197,-1.2979;-3.1538,-.484,.626;-3.6283,-.7629,-.1676; 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:.4501,-.9325,.011;.0893,-.9428,-1.342;-.5365,-1.5926,.7735;1.7007,-1.5209,.1988;.5327,.4835,.5193;1.3235,1.0106,.1648;-.3271,1.0345,.4072;-2.3555,-1.037,.6493;-1.6587,1.7819,.3059;-2.3142,1.0462,.3636;2.5765,1.8213,-.3364;3.3785,1.3092,-.1634;-1.7593,2.1531,-.5804;2.5458,1.9197,-1.2979;-3.1538,-.484,.626;-3.6283,-.7629,-.1676; 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/ CONF8 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 36 447.4582979595 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) -0.0141070458 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.400395 0.000000 1.410858 2.299830 0.000000 1.394767 2.303268 2.310981 0.000000 1.506787 2.386559 2.349082 2.341968 0.000000 2.135929 2.758584 3.256808 2.559700 1.014300 0.000000 2.151872 2.672706 2.660781 3.268958 1.027389 1.668543 0.000000 2.879178 3.154503 1.905934 4.109694 3.266583 4.238195 2.909294 0.000000 3.449955 3.632526 3.586748 4.712284 2.556075 3.083576 1.530297 2.923940 0.000000 3.417806 3.555592 3.208009 4.768329 2.906182 3.643342 1.987590 2.103109 0.987034 0.000000 3.496529 3.852042 4.751552 3.496290 2.588177 1.574264 3.098855 5.784936 4.283783 5.000962 0.000000 3.692024 4.156906 4.962403 3.309949 3.040752 2.102334 3.759365 6.248469 5.081056 5.723107 0.967184 0.000000 3.840882 3.685394 4.166300 5.106565 3.041351 3.371073 2.068200 3.470478 0.966134 1.556996 4.355259 5.223287 0.000000 3.773622 3.772342 5.111489 3.846057 3.068714 2.111823 3.456094 6.046134 4.502102 5.209910 0.967047 1.534018 4.370676 0.000000 3.683486 3.821189 2.846223 4.982404 3.812914 4.742715 3.216227 0.971475 2.733515 1.765042 6.251178 6.819840 3.217839 6.478034 0.000000 4.085893 3.902819 3.336652 5.395124 4.397701 5.270346 3.802513 1.537101 3.252627 2.298256 6.723555 7.306787 3.488094 6.825933 0.965823 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:-.3484,-.925,.02;-.1942,-.8552,1.4101;.8363,-1.4166,-.5678;-1.4413,-1.7212,-.3219;-.5909,.4491,-.5487;-1.5022,.8378,-.3313;.1386,1.1406,-.336;2.4981,-.5563,-.2062;1.2966,2.1061,-.0742;2.0673,1.4927,-.0093;-2.9332,1.4288,-.0458;-3.6038,.7847,-.3119;1.202,2.5009,.8025;-3.0614,1.5438,.9058;3.1805,.1254,-.0903;3.5727,-.0575,.7732; 1.7380072 1.0315836 0.7498060 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 -630.624001910984 -630.624001911 1 6.286078470586e+02 -2.392649137781e+03 6.859636973860e+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 11:18:07 2023 -24.65510 -24.64971 -24.64729 -19.16955 -19.15165 -19.13855 -19.13509 -6.87157 -1.20886 -1.16646 -1.16193 -1.06930 -1.03721 -1.02943 -1.01620 -0.59535 -0.58873 -0.55117 -0.54963 -0.54012 -0.53218 -0.50967 -0.50252 -0.44016 -0.43076 -0.42505 -0.41670 -0.41161 -0.40602 -0.39934 -0.38981 -0.37671 -0.37042 -0.34681 -0.33977 -0.33005 -0.00550 0.01550 0.02832 0.03801 0.07217 0.08710 0.10637 0.12236 0.12700 0.13111 0.13908 0.15646 0.15723 0.16575 0.17106 0.17458 0.19588 0.20042 0.20295 0.21576 0.22527 0.22866 0.24934 0.25179 0.25484 0.26624 0.27243 0.27729 0.28536 0.28739 0.29389 0.29700 0.31869 0.32505 0.33485 0.34693 0.35012 0.36818 0.37430 0.41720 0.43337 0.46590 0.47961 0.49343 0.50050 0.50868 0.51282 0.52704 0.54034 0.55775 0.56990 0.59559 0.63287 0.65715 0.66860 0.73610 0.91494 0.92617 0.94221 0.95075 0.97566 0.98365 0.99218 1.00839 1.01411 1.02596 1.07332 1.07978 1.09266 1.14571 1.22154 1.24415 1.24824 1.26962 1.28157 1.29697 1.31842 1.33011 1.35120 1.35657 1.36670 1.37059 1.38540 1.39284 1.41229 1.42827 1.44007 1.45463 1.48311 1.48892 1.53015 1.53790 1.55639 1.59124 1.61954 1.63596 1.65224 1.70282 1.75651 1.79515 1.86871 1.93965 1.96326 1.97123 2.01186 2.01439 2.03233 2.05777 2.06392 2.19680 2.25579 2.28109 2.29930 2.33303 2.38752 2.39239 2.56710 2.59815 2.60671 2.64763 2.68578 2.73902 2.82268 2.84646 3.08091 3.09594 3.11453 3.14075 3.16003 3.17791 3.19647 3.25186 3.29343 3.29629 3.32173 3.44190 3.60096 3.66407 3.69135 3.75906 3.77119 3.79166 3.79899 3.80725 3.82830 3.83321 3.86329 3.87321 3.88385 3.89631 3.90506 3.95721 3.96769 4.08117 4.24021 4.25551 4.37276 4.63410 4.64544 4.96365 4.98751 4.99779 5.06214 5.33928 5.36520 5.38757 5.50958 5.58189 5.61043 5.64978 5.75154 6.28477 6.29842 6.32725 6.36215 6.39264 6.43552 6.44636 6.56816 6.62532 14.52726 49.85993 49.86794 49.89646 49.93947 66.81562 66.82759 66.83708 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 0.927968 -0.399822 -0.427847 -0.415565 -0.895341 0.592603 0.588338 0.323996 -0.745590 0.435890 -0.642101 0.332720 0.328300 0.331805 -0.654341 0.318987 -0.00000 -2.3970 5.2922 4.3573 7.2622 -30.3451 -53.9339 -48.8469 -5.9962 5.4439 7.6610 14.0302 -9.5586 -4.4716 -5.9962 5.4439 7.6610 -62.1654 6.5951 3.1330 7.9892 6.4421 41.4508 -1.2286 8.2508 21.7550 -2.2951 -732.8586 -546.6154 -139.9731 -54.3737 74.3749 -0.1916 42.6796 3.4934 15.5025 -275.1902 -154.2417 -102.0996 32.3635 0.6339 -6.5158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.6240019 RMSD=8.715e-09 Dipole=0.3179806,2.1433734,-1.8622969 Quadrupole=9.5556742,-5.5180763,-4.0375978,6.5181137,2.861099,-5.8460322 PG=C01 [X(B1F3H8O4)] 0 0.4501379345 -0.9325361085 0.0110216304 0 0.0892611002 -0.942843761 -1.3420371641 0 -0.5365306953 -1.5925711725 0.7734904959 0 1.7007014934 -1.52093566 0.1987790753 0 0.5327242298 0.4835427707 0.5192601252 0 1.3235206448 1.0105940684 0.1647708804 0 -0.3271401757 1.0345484015 0.407216659 0 -2.3554590938 -1.0370015609 0.6492850191 0 -1.6587008917 1.7818738669 0.3059276701 0 -2.314217563 1.0462060486 0.3636029926 0 2.5764742558 1.821322427 -0.3363621142 0 3.378501182 1.3091822535 -0.1634158413 0 -1.7592695803 2.1531041411 -0.5803499711 0 2.5457796786 1.9196955681 -1.2979026675 0 -3.1538418039 -0.4840039197 0.6260157316 0 -3.6283212703 -0.7629066332 -0.1676442091 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:.4501,-.9325,.011;.0893,-.9428,-1.342;-.5365,-1.5926,.7735;1.7007,-1.5209,.1988;.5327,.4835,.5193;1.3235,1.0106,.1648;-.3271,1.0345,.4072;-2.3555,-1.037,.6493;-1.6587,1.7819,.3059;-2.3142,1.0462,.3636;2.5765,1.8213,-.3364;3.3785,1.3092,-.1634;-1.7593,2.1531,-.5804;2.5458,1.9197,-1.2979;-3.1538,-.484,.626;-3.6283,-.7629,-.1676; 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/ CONF8 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 36 447.4582979595 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) -0.0141070458 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.400395 0.000000 1.410858 2.299830 0.000000 1.394767 2.303268 2.310981 0.000000 1.506787 2.386559 2.349082 2.341968 0.000000 2.135929 2.758584 3.256808 2.559700 1.014300 0.000000 2.151872 2.672706 2.660781 3.268958 1.027389 1.668543 0.000000 2.879178 3.154503 1.905934 4.109694 3.266583 4.238195 2.909294 0.000000 3.449955 3.632526 3.586748 4.712284 2.556075 3.083576 1.530297 2.923940 0.000000 3.417806 3.555592 3.208009 4.768329 2.906182 3.643342 1.987590 2.103109 0.987034 0.000000 3.496529 3.852042 4.751552 3.496290 2.588177 1.574264 3.098855 5.784936 4.283783 5.000962 0.000000 3.692024 4.156906 4.962403 3.309949 3.040752 2.102334 3.759365 6.248469 5.081056 5.723107 0.967184 0.000000 3.840882 3.685394 4.166300 5.106565 3.041351 3.371073 2.068200 3.470478 0.966134 1.556996 4.355259 5.223287 0.000000 3.773622 3.772342 5.111489 3.846057 3.068714 2.111823 3.456094 6.046134 4.502102 5.209910 0.967047 1.534018 4.370676 0.000000 3.683486 3.821189 2.846223 4.982404 3.812914 4.742715 3.216227 0.971475 2.733515 1.765042 6.251178 6.819840 3.217839 6.478034 0.000000 4.085893 3.902819 3.336652 5.395124 4.397701 5.270346 3.802513 1.537101 3.252627 2.298256 6.723555 7.306787 3.488094 6.825933 0.965823 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:-.3484,-.925,.02;-.1942,-.8552,1.4101;.8363,-1.4166,-.5678;-1.4413,-1.7212,-.3219;-.5909,.4491,-.5487;-1.5022,.8378,-.3313;.1386,1.1406,-.336;2.4981,-.5563,-.2062;1.2966,2.1061,-.0742;2.0673,1.4927,-.0093;-2.9332,1.4288,-.0458;-3.6038,.7847,-.3119;1.202,2.5009,.8025;-3.0614,1.5438,.9058;3.1805,.1254,-.0903;3.5727,-.0575,.7732; 1.7380072 1.0315836 0.7498060 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 -630.624001910984 -630.624001911 1 6.286078470586e+02 -2.392649137781e+03 6.859636973860e+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 7.9537 155.88 0.0558 0.000 36 37 0.63493 36 38 0.28688 -630.331707341 2 Singlet-A 8.1873 151.43 0.0898 0.000 34 37 -0.13993 34 38 0.12871 35 37 0.64620 36 38 0.11041 3 Singlet-A 8.2989 149.40 0.0481 0.000 34 37 0.62932 34 38 -0.21473 35 37 0.14913 35 38 0.14097 4 Singlet-A 8.6826 142.80 0.0091 0.000 35 37 -0.12300 36 37 -0.29533 36 38 0.61989 5 Singlet-A 8.9054 139.22 0.0194 0.000 33 37 -0.37258 34 37 -0.15421 35 37 -0.11012 35 38 0.53849 6 Singlet-A 9.0315 137.28 0.0213 0.000 33 37 0.44575 34 38 0.36103 35 37 -0.11434 35 38 0.37099 7 Singlet-A 9.1016 136.22 0.0067 0.000 34 38 -0.14661 35 38 0.12897 36 39 0.64657 8 Singlet-A 9.1514 135.48 0.0017 0.000 32 37 0.13954 33 37 -0.37744 34 37 0.19556 34 38 0.49297 35 38 -0.10119 36 39 0.17863 9 Singlet-A 9.2318 134.30 0.0026 0.000 32 37 0.67909 34 38 -0.11368 10 Singlet-A 9.3217 133.01 0.0097 0.000 35 39 0.66053 35 41 0.10783 36 39 0.11800 11 Singlet-A 9.3645 132.40 0.0023 0.000 36 40 0.69871 12 Singlet-A 9.5444 129.90 0.0013 0.000 34 39 0.67928 13 Singlet-A 9.5951 129.22 0.0207 0.000 31 37 -0.41204 35 40 0.54457 14 Singlet-A 9.6006 129.14 0.0097 0.000 31 37 0.53083 35 40 0.43138 15 Singlet-A 9.7254 127.49 0.0031 0.000 33 38 0.68986 16 Singlet-A 9.7690 126.92 0.0065 0.000 34 40 0.68596 17 Singlet-A 9.8317 126.11 0.0057 0.000 30 37 0.60223 32 38 0.30946 18 Singlet-A 9.9131 125.07 0.0316 0.000 29 37 -0.23206 30 37 -0.32600 31 38 -0.11098 32 38 0.52735 19 Singlet-A 9.9661 124.41 0.0786 0.000 29 37 0.42889 31 38 0.22651 32 38 0.28475 36 41 -0.32744 36 42 0.10164 20 Singlet-A 10.0419 123.47 0.0075 0.000 28 37 0.12787 29 37 0.27522 31 38 0.15534 33 39 0.40119 35 41 -0.11281 36 41 0.38278 36 42 -0.10268 PT3451.400S Fri Apr 21 11:32:33 2023 -24.65510 -24.64971 -24.64729 -19.16955 -19.15165 -19.13855 -19.13509 -6.87157 -1.20886 -1.16646 -1.16193 -1.06930 -1.03721 -1.02943 -1.01620 -0.59535 -0.58873 -0.55117 -0.54963 -0.54012 -0.53218 -0.50967 -0.50252 -0.44016 -0.43076 -0.42505 -0.41670 -0.41161 -0.40602 -0.39934 -0.38981 -0.37671 -0.37042 -0.34681 -0.33977 -0.33005 -0.00550 0.01550 0.02832 0.03801 0.07217 0.08710 0.10637 0.12236 0.12700 0.13111 0.13908 0.15646 0.15723 0.16575 0.17106 0.17458 0.19588 0.20042 0.20295 0.21576 0.22527 0.22866 0.24934 0.25179 0.25484 0.26624 0.27243 0.27729 0.28536 0.28739 0.29389 0.29700 0.31869 0.32505 0.33485 0.34693 0.35012 0.36818 0.37430 0.41720 0.43337 0.46590 0.47961 0.49343 0.50050 0.50868 0.51282 0.52704 0.54034 0.55775 0.56990 0.59559 0.63287 0.65715 0.66860 0.73610 0.91494 0.92617 0.94221 0.95075 0.97566 0.98365 0.99218 1.00839 1.01411 1.02596 1.07332 1.07978 1.09266 1.14571 1.22154 1.24415 1.24824 1.26962 1.28157 1.29697 1.31842 1.33011 1.35120 1.35657 1.36670 1.37059 1.38540 1.39284 1.41229 1.42827 1.44007 1.45463 1.48311 1.48892 1.53015 1.53790 1.55639 1.59124 1.61954 1.63596 1.65224 1.70282 1.75651 1.79515 1.86871 1.93965 1.96326 1.97123 2.01186 2.01439 2.03233 2.05777 2.06392 2.19680 2.25579 2.28109 2.29930 2.33303 2.38752 2.39239 2.56710 2.59815 2.60671 2.64763 2.68578 2.73902 2.82268 2.84646 3.08091 3.09594 3.11453 3.14075 3.16003 3.17791 3.19647 3.25186 3.29343 3.29629 3.32173 3.44190 3.60096 3.66407 3.69135 3.75906 3.77119 3.79166 3.79899 3.80725 3.82830 3.83321 3.86329 3.87321 3.88385 3.89631 3.90506 3.95721 3.96769 4.08117 4.24021 4.25551 4.37276 4.63410 4.64544 4.96365 4.98751 4.99779 5.06214 5.33928 5.36520 5.38757 5.50958 5.58189 5.61043 5.64978 5.75154 6.28477 6.29842 6.32725 6.36215 6.39264 6.43552 6.44636 6.56816 6.62532 14.52726 49.85993 49.86794 49.89646 49.93947 66.81562 66.82759 66.83708 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 0.927968 -0.399822 -0.427847 -0.415565 -0.895341 0.592603 0.588338 0.323996 -0.745590 0.435890 -0.642101 0.332720 0.328300 0.331805 -0.654341 0.318987 -0.00000 -2.3970 5.2922 4.3573 7.2622 -30.3451 -53.9339 -48.8469 -5.9962 5.4439 7.6610 14.0302 -9.5586 -4.4716 -5.9962 5.4439 7.6610 -62.1654 6.5951 3.1330 7.9892 6.4421 41.4508 -1.2286 8.2508 21.7550 -2.2951 -732.8586 -546.6154 -139.9731 -54.3737 74.3749 -0.1916 42.6796 3.4934 15.5025 -275.1902 -154.2417 -102.0996 32.3635 0.6339 -6.5158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.6240019 RMSD=8.715e-09 PG=C01 [X(B1F3H8O4)] 0 0.4501379345 -0.9325361085 0.0110216304 0 0.0892611002 -0.942843761 -1.3420371641 0 -0.5365306953 -1.5925711725 0.7734904959 0 1.7007014934 -1.52093566 0.1987790753 0 0.5327242298 0.4835427707 0.5192601252 0 1.3235206448 1.0105940684 0.1647708804 0 -0.3271401757 1.0345484015 0.407216659 0 -2.3554590938 -1.0370015609 0.6492850191 0 -1.6587008917 1.7818738669 0.3059276701 0 -2.314217563 1.0462060486 0.3636029926 0 2.5764742558 1.821322427 -0.3363621142 0 3.378501182 1.3091822535 -0.1634158413 0 -1.7592695803 2.1531041411 -0.5803499711 0 2.5457796786 1.9196955681 -1.2979026675 0 -3.1538418039 -0.4840039197 0.6260157316 0 -3.6283212703 -0.7629066332 -0.1676442091 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:.4501,-.9325,.011;.0893,-.9428,-1.342;-.5365,-1.5926,.7735;1.7007,-1.5209,.1988;.5327,.4835,.5193;1.3235,1.0106,.1648;-.3271,1.0345,.4072;-2.3555,-1.037,.6493;-1.6587,1.7819,.3059;-2.3142,1.0462,.3636;2.5765,1.8213,-.3364;3.3785,1.3092,-.1634;-1.7593,2.1531,-.5804;2.5458,1.9197,-1.2979;-3.1538,-.484,.626;-3.6283,-.7629,-.1676; 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/ CONF8 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 36 447.4582979595 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) -0.0141070458 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.400395 0.000000 1.410858 2.299830 0.000000 1.394767 2.303268 2.310981 0.000000 1.506787 2.386559 2.349082 2.341968 0.000000 2.135929 2.758584 3.256808 2.559700 1.014300 0.000000 2.151872 2.672706 2.660781 3.268958 1.027389 1.668543 0.000000 2.879178 3.154503 1.905934 4.109694 3.266583 4.238195 2.909294 0.000000 3.449955 3.632526 3.586748 4.712284 2.556075 3.083576 1.530297 2.923940 0.000000 3.417806 3.555592 3.208009 4.768329 2.906182 3.643342 1.987590 2.103109 0.987034 0.000000 3.496529 3.852042 4.751552 3.496290 2.588177 1.574264 3.098855 5.784936 4.283783 5.000962 0.000000 3.692024 4.156906 4.962403 3.309949 3.040752 2.102334 3.759365 6.248469 5.081056 5.723107 0.967184 0.000000 3.840882 3.685394 4.166300 5.106565 3.041351 3.371073 2.068200 3.470478 0.966134 1.556996 4.355259 5.223287 0.000000 3.773622 3.772342 5.111489 3.846057 3.068714 2.111823 3.456094 6.046134 4.502102 5.209910 0.967047 1.534018 4.370676 0.000000 3.683486 3.821189 2.846223 4.982404 3.812914 4.742715 3.216227 0.971475 2.733515 1.765042 6.251178 6.819840 3.217839 6.478034 0.000000 4.085893 3.902819 3.336652 5.395124 4.397701 5.270346 3.802513 1.537101 3.252627 2.298256 6.723555 7.306787 3.488094 6.825933 0.965823 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:-.3484,-.925,.02;-.1942,-.8552,1.4101;.8363,-1.4166,-.5678;-1.4413,-1.7212,-.3219;-.5909,.4491,-.5487;-1.5022,.8378,-.3313;.1386,1.1406,-.336;2.4981,-.5563,-.2062;1.2966,2.1061,-.0742;2.0673,1.4927,-.0093;-2.9332,1.4288,-.0458;-3.6038,.7847,-.3119;1.202,2.5009,.8025;-3.0614,1.5438,.9058;3.1805,.1254,-.0903;3.5727,-.0575,.7732; 1.7380072 1.0315836 0.7498060 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= 5.76D-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 -630.627069375680 -630.657295025757 -0.030225650077 -630.657442201746 -0.000147175988 -630.657599459793 -0.000157258048 -630.657607996677 -0.000008536884 -630.657608697147 -0.000000700470 -630.657608729696 -0.000000032549 -630.657608736879 -0.000000007184 -630.657608736905 -0.000000000026 -630.657608736937 -0.000000000032 -630.657608737 10 6.285115560720e+02 -2.392818647225e+03 6.861958909912e+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. PT1600.600S Fri Apr 21 11:39:14 2023 -24.65310 -24.64768 -24.64518 -19.16739 -19.15123 -19.13816 -19.13477 -6.86085 -1.20480 -1.16317 -1.15856 -1.06703 -1.03599 -1.02808 -1.01487 -0.59185 -0.58642 -0.54985 -0.54813 -0.53821 -0.52935 -0.50662 -0.49955 -0.43938 -0.42958 -0.42360 -0.41622 -0.41095 -0.40557 -0.39848 -0.38914 -0.37591 -0.36984 -0.34684 -0.33967 -0.33022 -0.00602 0.01482 0.02772 0.03722 0.06945 0.08538 0.10158 0.11777 0.12379 0.12761 0.13687 0.15378 0.15572 0.16464 0.16710 0.17302 0.19117 0.19504 0.19845 0.20572 0.21267 0.22267 0.23694 0.24743 0.25027 0.25687 0.25806 0.26796 0.26895 0.28139 0.28525 0.29003 0.29518 0.31568 0.32390 0.33988 0.34739 0.36066 0.37338 0.38714 0.40605 0.42493 0.43025 0.44473 0.45418 0.46092 0.48097 0.49847 0.50444 0.51741 0.52496 0.53187 0.55049 0.56025 0.58796 0.59613 0.61381 0.62424 0.64212 0.64483 0.67342 0.67914 0.70513 0.70927 0.72183 0.74939 0.76417 0.79597 0.80866 0.82620 0.82939 0.84437 0.85255 0.88063 0.90190 0.91838 0.91951 0.93255 0.96656 0.97387 0.98401 0.99884 1.01564 1.01824 1.02896 1.04251 1.07234 1.07278 1.09519 1.11460 1.13190 1.14085 1.15167 1.16570 1.18205 1.19056 1.19989 1.20732 1.22160 1.23720 1.25367 1.26868 1.28265 1.28622 1.29022 1.30391 1.32446 1.33326 1.34068 1.34680 1.37002 1.38535 1.39362 1.39773 1.41590 1.42383 1.43421 1.45987 1.46603 1.48393 1.52172 1.52582 1.55424 1.56299 1.57729 1.58864 1.60606 1.62904 1.64262 1.64503 1.66111 1.66496 1.68261 1.71699 1.72358 1.76250 1.77864 1.78873 1.83288 1.85591 1.89003 1.98553 2.01608 2.03747 2.07929 2.09383 2.15786 2.17659 2.26183 2.26467 2.28535 2.30613 2.39867 2.51013 2.55575 2.59097 2.62702 2.69363 2.70634 2.71741 2.72423 2.78588 2.79408 2.80008 2.83924 2.84181 2.96048 3.02474 3.10851 3.11778 3.14374 3.17250 3.19929 3.23671 3.27419 3.29000 3.31506 3.33151 3.35505 3.36585 3.39752 3.42182 3.44571 3.45146 3.46801 3.51149 3.53485 3.59762 3.63438 3.65825 3.67428 3.70846 3.77157 3.81703 3.99789 4.01096 4.02721 4.04682 4.10697 4.13127 4.14023 4.18069 4.21614 4.23009 4.28075 4.35551 4.43526 4.56002 4.60689 4.62183 4.62930 4.64046 4.65177 4.66174 4.68685 4.70402 4.71159 4.72937 4.73988 4.75040 4.76506 4.78501 4.80964 4.84679 4.87113 4.87974 4.93968 4.94720 4.95686 4.98675 5.01586 5.03277 5.05363 5.08793 5.11014 5.12222 5.15570 5.16343 5.17781 5.21190 5.21752 5.25457 5.26941 5.29924 5.30689 5.34474 5.36581 5.39544 5.41554 5.43480 5.45128 5.51377 5.55482 5.57781 5.58130 5.60061 5.62684 5.64272 5.69803 5.71796 5.71936 5.75246 5.79916 5.80917 5.88250 5.91737 6.06438 6.36351 6.40710 6.45699 6.47779 6.50219 6.54697 6.64198 6.64517 6.64580 6.64866 6.65508 6.70494 6.71679 6.74114 6.76332 6.77382 6.86535 6.90840 6.91292 6.93560 6.94600 6.97972 6.98815 7.00140 7.00802 7.03826 7.08089 7.13742 7.16122 7.21377 7.33946 7.35302 7.40491 7.41556 7.43953 7.63714 8.02490 8.03756 14.35824 14.38311 14.39121 14.40029 14.40627 14.41027 14.41373 14.43973 14.44494 14.46149 14.47903 14.56753 14.65017 14.66923 14.68240 14.78259 14.94984 15.04282 15.05336 15.07423 15.98032 19.31797 19.33170 19.34139 19.36064 19.36260 19.37597 19.38971 19.39184 19.43660 19.44740 19.46187 19.54409 19.56942 19.60371 19.61621 49.98187 49.99910 50.02577 50.09314 66.97686 67.06152 67.06927 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 1.266066 -0.481250 -0.445121 -0.489123 -1.145581 0.651582 0.685089 0.386722 -0.795138 0.496680 -0.602325 0.297691 0.290305 0.293816 -0.700691 0.291277 -0.00000 -2.3225 5.4042 4.0864 7.1622 -30.1511 -53.3042 -48.5198 -5.8878 5.2159 7.3535 13.8405 -9.3125 -4.5281 -5.8878 5.2159 7.3535 -59.5291 7.5555 2.9440 7.5040 7.3399 39.5204 -1.1189 8.2857 20.8467 -2.3269 -730.2252 -541.8179 -139.6055 -51.5313 72.2246 -0.9702 40.9066 3.2081 15.0828 -273.5071 -153.4193 -101.4227 30.5464 0.3039 -6.4612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.6576087 RMSD=2.730e-09 Dipole=0.2970843,2.1859405,-1.7531829 Quadrupole=9.3946551,-5.3559788,-4.0386763,6.409259,2.6759255,-5.6391595 PG=C01 [X(B1F3H8O4)] 0 0.4501379345 -0.9325361085 0.0110216304 0 0.0892611002 -0.942843761 -1.3420371641 0 -0.5365306953 -1.5925711725 0.7734904959 0 1.7007014934 -1.52093566 0.1987790753 0 0.5327242298 0.4835427707 0.5192601252 0 1.3235206448 1.0105940684 0.1647708804 0 -0.3271401757 1.0345484015 0.407216659 0 -2.3554590938 -1.0370015609 0.6492850191 0 -1.6587008917 1.7818738669 0.3059276701 0 -2.314217563 1.0462060486 0.3636029926 0 2.5764742558 1.821322427 -0.3363621142 0 3.378501182 1.3091822535 -0.1634158413 0 -1.7592695803 2.1531041411 -0.5803499711 0 2.5457796786 1.9196955681 -1.2979026675 0 -3.1538418039 -0.4840039197 0.6260157316 0 -3.6283212703 -0.7629066332 -0.1676442091