Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF3 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 16 16 36 36 224 (5D, 7F) 6-311+G(d,p) 42 42 C1[X(BF3H8O4)] C1[X(BF3H8O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 131.80380959999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.1036,-.3847,.8697;-.678,-.0513,2.0691;.9273,-1.2786,.9718;-1.0641,-.8321,-.0488;.4941,.9366,.3097;.9235,.877,-.6159;-.185,1.6628,.3406;1.3152,-2.3836,-1.5101;-1.5396,2.584,.6247;-1.6182,2.5106,1.5813;1.5074,.6325,-1.999;1.3075,-.3195,-2.1745;-2.2795,2.0753,.2796;1.1406,1.132,-2.7311;.7345,-1.922,-2.1221;-.0836,-1.8151,-1.6209; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5067537/Gau-129113.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5067537/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF3/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 4H2O-BF3/ CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 6 7 8 9 9 11 11 12 15 2 3 4 5 6 7 11 9 15 10 13 12 14 15 16 1.371 1.3683 1.4023 1.5546 1.022 0.9947 1.5212 1.6627 0.9617 0.9626 0.9619 0.9884 0.9592 1.7027 0.9653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 3 3 4 1 1 6 7 7 10 6 6 12 8 8 12 1 1 1 1 1 1 5 5 5 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 10 13 13 12 14 14 12 16 16 114.1507 111.3251 105.6382 110.8836 107.0076 107.3772 115.9872 110.2913 110.9453 101.1877 105.8016 104.685 103.8068 117.6099 106.7816 105.5471 103.5601 101.3585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 5 5 11 5 5 11 6 7 12 6 7 12 11 9 15 11 9 15 16 2 1 16 2 1 -1 -1 -1 -2 -2 -2 173.8321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.5532 165.8972 180.9376 184.0724 177.667 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2 2 3 3 4 4 1 1 6 6 1 1 7 7 6 6 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 15 6 7 6 7 6 7 10 13 10 13 12 14 12 14 8 16 8 16 -176.8781 -49.7047 61.122 -171.7046 -57.9771 69.1963 60.4431 -46.5788 -172.0461 80.932 2.2198 118.6091 -123.1684 -6.7791 -72.4048 33.5398 165.6657 -88.3897 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 352 232 456.8296948368 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= 2.48D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Berny optimization. local minimum Step number 33 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00140 0.00375 0.00538 0.01079 0.01222 0.01506 0.02247 0.02542 0.02683 0.03224 0.03774 0.04658 0.06041 0.06644 0.07430 0.07719 0.09204 0.09926 0.10481 0.11672 0.12250 0.13840 0.14646 0.17229 0.18847 0.20918 0.25290 0.27435 0.37443 0.42204 0.43889 0.45624 0.49364 0.49892 0.51356 0.54760 0.55020 0.55285 0.55763 0.56989 1.34368 -3.11485039e-09 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 2.62345 2.58938 2.66761 2.94257 1.91310 1.87441 2.96827 3.21908 1.82026 1.83205 1.81902 1.86983 1.81664 3.24721 1.83745 2.00867 1.93490 1.83377 1.93808 1.87105 1.86780 1.99978 1.92215 1.96313 1.65712 2.14891 1.85405 1.84986 2.17703 1.87782 1.99187 1.83205 1.75122 3.00128 2.72462 2.86374 3.22263 3.09985 3.10615 -2.96682 -0.73305 1.17152 -2.87789 -0.90893 1.32485 0.43666 -1.43738 2.65849 0.78446 0.06770 2.23940 -2.13116 0.04054 -1.52313 0.37588 2.45066 -1.93351 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00004 0.00003 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00001 -0.00005 -0.00004 -0.00001 -0.00006 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00004 0.00011 0.00004 0.00011 0.00005 0.00012 -0.00005 -0.00004 -0.00001 0.00000 -0.00017 -0.00026 -0.00026 -0.00035 0.00017 0.00016 0.00027 0.00025 -0.00002 -0.00001 0.00002 0.00006 -0.00002 -0.00001 0.00003 0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00007 -0.00003 0.00002 0.00015 -0.00000 -0.00007 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00005 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00016 -0.00011 -0.00017 -0.00013 0.00000 0.00014 -0.00002 0.00012 0.00024 0.00015 0.00003 -0.00006 -0.00002 -0.00000 0.00002 0.00006 -0.00001 -0.00002 -0.00001 0.00011 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00004 0.00004 -0.00002 -0.00008 -0.00002 -0.00003 0.00011 -0.00001 -0.00013 -0.00004 -0.00003 0.00001 0.00001 -0.00000 0.00004 0.00007 0.00001 0.00002 0.00011 0.00003 0.00012 0.00005 0.00013 -0.00020 -0.00015 -0.00018 -0.00013 -0.00017 -0.00012 -0.00028 -0.00023 0.00041 0.00031 0.00030 0.00020 2.62343 2.58938 2.66764 2.94263 1.91309 1.87439 2.96826 3.21919 1.82026 1.83204 1.81902 1.86984 1.81664 3.24717 1.83745 2.00866 1.93492 1.83378 1.93806 1.87106 1.86780 1.99977 1.92219 1.96317 1.65709 2.14883 1.85403 1.84983 2.17715 1.87781 1.99174 1.83201 1.75120 3.00129 2.72464 2.86374 3.22267 3.09992 3.10615 -2.96680 -0.73294 1.17155 -2.87778 -0.90888 1.32498 0.43645 -1.43753 2.65832 0.78433 0.06753 2.23928 -2.13144 0.04031 -1.52272 0.37619 2.45096 -1.93332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.000846 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.957255e-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 11 11 12 15 2 3 4 5 6 7 11 9 15 10 13 12 14 15 16 1.3883 1.3702 1.4116 1.5571 1.0124 0.9919 1.5707 1.7035 0.9632 0.9695 0.9626 0.9895 0.9613 1.7184 0.9723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 3 3 4 1 1 6 7 7 10 6 6 12 8 8 12 1 1 1 1 1 1 5 5 5 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 10 13 13 12 14 14 12 16 16 115.0885 110.8615 105.0674 111.0439 107.2036 107.0168 114.5788 110.1311 112.4792 94.9459 123.1237 106.2294 105.9892 124.7349 107.5911 114.1257 104.9687 100.3378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 5 5 11 5 5 6 7 12 6 7 11 9 15 11 9 16 2 1 16 2 -1 -1 -1 -2 -2 171.9606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 156.1095 164.0802 184.6431 177.6085 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2 2 3 3 4 4 1 1 6 6 1 1 7 7 6 6 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 6 7 6 7 6 7 10 13 10 13 12 14 12 14 8 16 8 -169.9865 -42.0009 67.1231 -164.8912 -52.0776 75.9081 25.0185 -82.3556 152.3204 44.9463 3.879 128.3083 -122.1065 2.3228 -87.2692 21.5361 140.4126 -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) -0.0150026528 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:-.1036,-.3847,.8697;-.678,-.0513,2.0691;.9273,-1.2786,.9718;-1.0641,-.8321,-.0488;.4941,.9366,.3097;.9235,.877,-.6159;-.185,1.6628,.3406;1.3152,-2.3836,-1.5101;-1.5396,2.584,.6247;-1.6182,2.5106,1.5813;1.5074,.6325,-1.999;1.3075,-.3195,-2.1745;-2.2795,2.0753,.2795;1.1406,1.132,-2.7311;.7345,-1.922,-2.1221;-.0836,-1.8151,-1.6209; 0.000000 1.371024 0.000000 1.368320 2.299367 0.000000 1.402297 2.290082 2.281824 0.000000 1.554578 2.333557 2.352317 2.384387 0.000000 2.203099 3.261244 2.677255 2.682059 1.022040 0.000000 2.116302 2.483789 3.207429 2.673823 0.994723 1.661594 0.000000 3.416425 4.714130 2.744359 3.194278 3.874224 3.403624 4.695604 0.000000 3.306852 3.126320 4.596309 3.514250 2.636144 3.243403 1.662652 6.114270 0.000000 3.344074 2.772268 4.605301 3.760076 2.925058 3.735742 2.076541 6.489533 0.962583 0.000000 3.443764 4.668358 3.579794 3.544199 2.539607 1.521184 3.065894 3.061430 4.469586 5.110312 0.000000 3.355990 4.692834 3.311211 3.225863 2.900144 2.002145 3.533102 2.168383 4.936832 5.538498 0.988407 0.000000 3.336767 3.207783 4.691604 3.168310 2.998370 3.535020 2.135569 6.000494 0.961895 1.523565 4.649120 4.962258 0.000000 4.100517 5.267839 4.423653 3.989185 3.114941 2.141626 3.387390 3.725661 4.533621 5.301712 0.959213 1.563493 4.653056 0.000000 3.466537 4.802226 3.166055 2.953227 3.760813 3.184255 4.445400 0.961660 5.746423 6.236871 2.671717 1.702738 5.552553 3.140541 0.000000 2.872251 4.132913 2.834126 2.097450 3.410785 3.045033 3.994242 1.513935 5.149326 5.596528 2.943645 2.116284 4.854822 3.378878 0.965343 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:.4239,-.8592,-.1519;1.6857,-1.3894,-.2312;-.5165,-1.5414,-.8747;.0169,-.7084,1.1816;.5277,.5638,-.7693;-.3256,1.1259,-.7449;1.2913,1.0591,-.368;-2.9836,-.828,.0928;2.6584,1.4977,.4705;3.2877,.8392,.1593;-1.6627,1.8403,-.6195;-2.2316,1.1929,-.1357;2.4906,1.2605,1.3875;-1.6847,2.6575,-.1177;-2.8457,-.1313,.7411;-2.0604,-.4217,1.2217; 1.7893929 1.0826779 0.8418043 -24.64952 -24.64140 -24.64136 -19.18527 -19.18247 -19.16218 -19.15759 -6.86521 -1.20767 -1.16205 -1.16147 -1.08818 -1.07220 -1.05718 -1.04203 -0.61163 -0.59245 -0.59084 -0.57552 -0.56395 -0.53331 -0.50989 -0.50099 -0.46190 -0.45104 -0.43488 -0.42491 -0.41218 -0.41132 -0.39220 -0.38680 -0.37937 -0.37111 -0.36936 -0.35853 -0.34830 -0.03029 -0.00494 0.02426 0.03774 0.05896 0.07320 0.08756 0.09949 0.11707 0.11946 0.13129 0.13386 0.14290 0.14709 0.15083 0.16312 0.17537 0.19182 0.19851 0.21627 0.22279 0.22930 0.23428 0.24386 0.25376 0.25660 0.26929 0.28356 0.28794 0.29276 0.29701 0.30916 0.32452 0.33634 0.34748 0.35063 0.35738 0.38381 0.39931 0.40568 0.41830 0.45654 0.47164 0.47524 0.48717 0.49248 0.50808 0.52359 0.53853 0.54889 0.56363 0.57465 0.60820 0.63610 0.64510 0.74281 0.89565 0.90096 0.91327 0.93104 0.94932 0.96057 0.96801 0.98742 1.00077 1.01934 1.04597 1.07489 1.07882 1.14436 1.20490 1.22282 1.24500 1.25831 1.27052 1.28377 1.29951 1.32509 1.33209 1.36413 1.36978 1.38543 1.39831 1.40217 1.41120 1.42062 1.44547 1.45258 1.46737 1.48372 1.51405 1.55190 1.56645 1.59400 1.61152 1.63947 1.65515 1.68986 1.71701 1.77306 1.83782 1.93228 1.95935 1.97778 1.98249 1.99625 2.01463 2.03328 2.09980 2.11778 2.22965 2.25230 2.28563 2.34511 2.36766 2.38518 2.52323 2.53226 2.61354 2.63005 2.64918 2.71833 2.78770 2.81615 3.05478 3.07654 3.08160 3.09593 3.13535 3.17391 3.23079 3.24449 3.27572 3.27865 3.30916 3.41075 3.60680 3.64319 3.69596 3.73204 3.77656 3.79811 3.80135 3.81374 3.82769 3.83594 3.84112 3.85649 3.88347 3.89177 3.90223 3.97207 3.99284 4.09222 4.27560 4.29024 4.39212 4.63852 4.65601 4.95021 4.97231 4.98118 5.06117 5.31374 5.33932 5.37805 5.45260 5.55681 5.58296 5.62893 5.73833 6.29726 6.31496 6.33840 6.36797 6.41934 6.44203 6.45218 6.58803 6.61966 14.55844 49.83606 49.85536 49.88170 49.93312 66.82803 66.83135 66.85177 1-A. 0.6816 3.6271 1.8706 4.1376 -40.8637 -47.5693 -49.5891 2.3812 3.1301 1.9143 5.1437 -1.5620 -3.5817 2.3812 3.1301 1.9143 35.2538 13.3154 8.6546 -22.3008 -6.0625 -0.3696 11.6308 1.4749 8.5682 -1.9627 -818.5064 -420.5921 -179.4541 24.4039 55.8376 -48.3245 4.9824 10.7748 13.3190 -236.3950 -176.4571 -112.0697 11.3069 -11.5014 13.4887 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:-.0956,-.2991,.8191;-.8002,.0751,1.9552;.969,-1.1321,1.0437;-.9631,-.8369,-.1561;.4735,1.0295,.2397;.8823,.9458,-.6826;-.2128,1.7441,.2869;1.3262,-2.5949,-1.6026;-1.5719,2.5574,.9139;-1.7448,1.9062,1.611;1.5274,.5687,-2.0643;1.3234,-.3888,-2.2081;-2.3966,2.6561,.4274;1.3589,1.029,-2.8912;.7235,-1.9913,-2.0501;-.0007,-1.845,-1.4181; 0.000000 1.388269 0.000000 1.370242 2.327668 0.000000 1.411640 2.305599 2.293345 0.000000 1.557143 2.340063 2.358897 2.388305 0.000000 2.181967 3.247588 2.702786 2.619290 1.012370 0.000000 2.114641 2.431828 3.200290 2.724137 0.991896 1.666323 0.000000 3.627218 4.930367 3.044742 3.228600 4.154265 3.685072 4.976546 0.000000 3.216882 2.800306 4.481673 3.610688 2.640574 3.342096 1.703463 6.424834 0.000000 2.865383 2.088936 4.113085 3.355335 2.751289 3.617280 2.031363 6.325995 0.969478 0.000000 3.420620 4.670885 3.586628 3.437928 2.575164 1.570741 3.152428 3.203443 4.736042 5.099351 0.000000 3.344399 4.696533 3.354416 3.104741 2.953920 2.074251 3.624080 2.287715 5.177788 5.409777 0.989472 0.000000 3.765789 3.397656 5.104603 3.820503 3.304279 3.861164 2.370738 6.749283 0.962582 1.545343 5.095388 5.482229 0.000000 4.200698 5.390694 4.506234 4.044092 3.253766 2.260995 3.616940 3.846373 5.040333 5.538275 0.961324 1.574213 5.269209 0.000000 3.430273 4.757567 3.220292 2.786540 3.798855 3.243683 4.504634 0.963241 5.894525 5.889560 2.683244 1.718350 6.121374 3.198970 0.000000 2.720973 3.962963 2.740250 1.880188 3.352035 3.018105 3.979168 1.535283 5.223814 5.127248 2.928906 2.120806 5.422692 3.504113 0.972335 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:.416,-.7743,-.1839;1.7214,-1.2459,-.1545;-.4267,-1.4493,-1.0276;-.122,-.7024,1.1192;.5251,.6861,-.7131;-.3295,1.2243,-.6431;1.2976,1.1447,-.2928;-3.1911,-.9579,.1502;2.8337,1.2554,.4352;3.0025,.3009,.4198;-1.7703,1.8359,-.5115;-2.319,1.1464,-.0615;2.965,1.5371,1.3462;-1.971,2.6812,-.1001;-2.8498,-.2776,.7405;-1.9996,-.6253,1.0595; 1.9438599 1.0301260 0.8343041 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= 2.59D-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 2.68150309e-01 1.42700827e+00 7.35964630e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 5 9 9 9 8 1 1 1 8 1 8 1 1 1 8 1 0.001722052 0.001121370 0.001306446 -0.004378917 0.004075328 0.005446837 0.007063383 -0.004754026 -0.002284062 -0.003645776 -0.000992919 -0.007169307 0.001483204 0.002453503 -0.000925671 -0.001736615 -0.000208965 0.003239199 0.001232650 -0.001580433 -0.000191137 0.002015314 -0.002832020 0.001936152 0.001874062 0.000889178 -0.001181990 -0.000682342 0.000333933 0.003660281 0.001675303 0.000488263 0.000763913 -0.000405106 -0.001589850 -0.001659101 -0.003144444 -0.001103364 -0.001259511 -0.000032751 0.001748417 -0.003048073 0.001502589 0.001625124 -0.001911054 -0.004542607 0.000326460 0.003277078 0.007169307 0.002704544 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -630.587868797803 -630.587869242586 -0.000000444782 -630.587869243894 -0.000000001308 -630.587869247493 -0.000000003599 -630.587869247607 -0.000000000114 -630.587869247624 -0.000000000018 -630.587869248 6 6.287099283786e+02 -2.411883295825e+03 6.954426008876e+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) PT11470.400S Fri Apr 21 08:37:28 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 0.830174 -0.332891 -0.329748 -0.390824 -0.856514 0.542558 0.492008 0.262263 -0.547578 0.289765 -0.672568 0.403283 0.280459 0.273546 -0.530032 0.286098 0.00000 -24.65525 -24.65354 -24.64600 -19.19084 -19.17228 -19.15731 -19.14985 -6.87594 -1.21212 -1.17018 -1.16569 -1.08947 -1.06029 -1.04966 -1.03395 -0.62100 -0.59739 -0.58007 -0.57171 -0.56001 -0.53538 -0.51397 -0.50573 -0.45699 -0.44312 -0.43391 -0.42691 -0.41508 -0.41134 -0.39574 -0.39306 -0.37967 -0.37780 -0.36320 -0.35475 -0.34355 -0.02301 -0.00096 0.02481 0.04327 0.05537 0.07331 0.08813 0.10791 0.12476 0.12685 0.12748 0.13369 0.15147 0.15465 0.16164 0.17035 0.17721 0.18680 0.20126 0.20699 0.21746 0.22077 0.23613 0.24180 0.24901 0.26132 0.26753 0.27911 0.28604 0.29989 0.30341 0.31205 0.32081 0.33213 0.34777 0.35155 0.36933 0.37822 0.38816 0.41022 0.42993 0.44900 0.46655 0.48203 0.49354 0.49816 0.50339 0.52491 0.54350 0.55004 0.55710 0.57165 0.60469 0.62352 0.65160 0.74119 0.88295 0.90539 0.92661 0.93997 0.95224 0.97065 0.97683 0.99377 1.00294 1.02494 1.05896 1.06563 1.08394 1.12464 1.21413 1.22647 1.24449 1.25120 1.27558 1.29249 1.30291 1.32483 1.34268 1.36254 1.37162 1.37760 1.38353 1.40405 1.41129 1.41463 1.43862 1.46418 1.47153 1.47787 1.50805 1.53592 1.56326 1.58410 1.59882 1.64550 1.68109 1.69393 1.72125 1.78503 1.85392 1.94104 1.95467 1.96912 1.98769 2.00039 2.02661 2.07201 2.08959 2.16286 2.20041 2.25651 2.25979 2.31801 2.37623 2.38748 2.46133 2.48142 2.56414 2.59487 2.66000 2.69551 2.74413 2.79164 3.06569 3.07463 3.09975 3.11972 3.13980 3.17278 3.22624 3.24969 3.26902 3.29100 3.30039 3.39784 3.63901 3.65391 3.69294 3.70943 3.77051 3.78483 3.79769 3.81186 3.82328 3.83917 3.84909 3.86556 3.87511 3.87810 3.90122 3.96227 3.98457 4.07376 4.24888 4.27294 4.36964 4.62848 4.65018 4.94071 4.96252 4.98243 5.04704 5.31573 5.33232 5.36343 5.41412 5.57908 5.60118 5.62866 5.70029 6.29200 6.30772 6.34770 6.36312 6.42149 6.43783 6.48641 6.58691 6.62624 14.53082 49.83493 49.84510 49.87721 49.92198 66.82207 66.82461 66.83974 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 0.827834 -0.364265 -0.312886 -0.371119 -0.834740 0.550748 0.498133 0.264107 -0.564415 0.290698 -0.682477 0.406756 0.279722 0.280709 -0.561445 0.292638 -0.00000 -2.40691020e-02 1.39286495e+00 8.67529928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0612 3.5403 2.2050 4.1713 -41.0338 -42.8763 -50.4460 2.2892 6.5153 3.0168 3.7516 1.9090 -5.6606 2.2892 6.5153 3.0168 6.3661 21.3706 6.7760 -18.4171 -4.5050 10.2346 16.0421 3.2024 11.4992 4.1666 -896.8988 -351.8483 -177.4945 15.1714 96.8190 -31.7281 12.4754 17.7162 13.5539 -196.4175 -179.9519 -100.6933 34.0792 3.5466 17.2298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.5878692 3.845E-9 4.801E-6 0.9131931,1.1609283,-2.0741215,-5.4956181,-2.6646241,-2.1449479 C01 [X(B1F3H8O4)] -0.5897844 0.89385 -1.2435622 -0.000005791 -0.000001509 0.000007605 0.000005775 -0.000004219 -0.000002999 -0.000003128 -0.000000426 0.000001966 -0.000000495 -0.000007902 -0.000003194 0.000000056 0.000018036 -0.000005261 -0.000000672 -0.000001091 0.000003870 0.000009977 -0.000005509 -0.000002367 0.000001567 0.000003404 0.000005805 0.000000374 0.000000287 0.000002344 -0.000004770 0.000002006 -0.000005186 -0.000002460 0.000007750 0.000002495 0.000000125 -0.000002946 -0.000001249 -0.000002350 -0.000002936 0.000002847 0.000001491 -0.000005456 0.000000168 -0.000001294 0.000000476 -0.000010087 0.000001595 0.000000034 0.000003241 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:-.0956,-.2991,.8191;-.8002,.0751,1.9552;.969,-1.1321,1.0437;-.9631,-.8369,-.1561;.4735,1.0295,.2397;.8823,.9458,-.6826;-.2128,1.7441,.2869;1.3262,-2.5949,-1.6026;-1.5719,2.5574,.9139;-1.7448,1.9062,1.611;1.5274,.5687,-2.0643;1.3234,-.3888,-2.2081;-2.3966,2.6561,.4274;1.3589,1.029,-2.8912;.7235,-1.9913,-2.0501;-.0007,-1.845,-1.4181; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF3 gas EM64L-G16RevC.01 42 C1[X(BF3H8O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.0956,-.2991,.8191;-.8002,.0751,1.9552;.969,-1.1321,1.0437;-.9631,-.8369,-.1561;.4735,1.0295,.2397;.8823,.9458,-.6826;-.2128,1.7441,.2869;1.3262,-2.5949,-1.6026;-1.5719,2.5574,.9139;-1.7448,1.9062,1.611;1.5274,.5687,-2.0643;1.3234,-.3888,-2.2081;-2.3966,2.6561,.4274;1.3589,1.029,-2.8912;.7235,-1.9913,-2.0501;-.0007,-1.845,-1.4181; Optimization 4H2O-BF3/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF3/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 6 7 8 9 9 11 11 12 15 2 3 4 5 6 7 11 9 15 10 13 12 14 15 16 1.3883 1.3702 1.4116 1.5571 1.0124 0.9919 1.5707 1.7035 0.9632 0.9695 0.9626 0.9895 0.9613 1.7184 0.9723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 3 3 4 1 1 6 7 7 10 6 6 12 8 8 12 1 1 1 1 1 1 5 5 5 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 10 13 13 12 14 14 12 16 16 115.0885 110.8615 105.0674 111.0439 107.2036 107.0168 114.5788 110.1311 112.4792 94.9459 123.1237 106.2294 105.9892 124.7349 107.5911 114.1257 104.9687 100.3378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 5 5 11 5 5 11 6 7 12 6 7 12 11 9 15 11 9 15 16 2 1 16 2 1 -1 -1 -1 -2 -2 -2 171.9606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 156.1095 164.0802 184.6431 177.6085 177.9691 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2 2 3 3 4 4 1 1 6 6 1 1 7 7 6 6 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 15 6 7 6 7 6 7 10 13 10 13 12 14 12 14 8 16 8 16 -169.9865 -42.0009 67.1231 -164.8912 -52.0776 75.9081 25.0185 -82.3556 152.3204 44.9463 3.879 128.3083 -122.1065 2.3228 -87.2692 21.5361 140.4126 -110.7822 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. 0.00045 0.00143 0.00260 0.00382 0.00645 0.00975 0.01332 0.01399 0.01604 0.01821 0.02111 0.02358 0.02734 0.02926 0.03028 0.03589 0.04203 0.04892 0.05904 0.06834 0.07995 0.08597 0.09136 0.10850 0.11650 0.12414 0.16097 0.18847 0.22500 0.29062 0.32477 0.37581 0.38688 0.41633 0.44791 0.46216 0.49348 0.50934 0.53660 0.53935 0.54272 0.92872 Angle between quadratic step and forces= 75.89 degrees. 1 2 0.00075764 0.00000053 0.00000055 0.00000005 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 2.62345 2.58938 2.66761 2.94257 1.91310 1.87441 2.96827 3.21908 1.82026 1.83205 1.81902 1.86983 1.81664 3.24721 1.83745 2.00867 1.93490 1.83377 1.93808 1.87105 1.86780 1.99978 1.92215 1.96313 1.65712 2.14891 1.85405 1.84986 2.17703 1.87782 1.99187 1.83205 1.75122 3.00128 2.72462 2.86374 3.22263 3.09985 3.10615 -2.96682 -0.73305 1.17152 -2.87789 -0.90893 1.32485 0.43666 -1.43738 2.65849 0.78446 0.06770 2.23940 -2.13116 0.04054 -1.52313 0.37588 2.45066 -1.93351 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00002 0.00011 -0.00002 -0.00005 0.00002 0.00027 0.00002 -0.00001 -0.00000 0.00002 -0.00001 -0.00005 -0.00000 -0.00003 0.00006 0.00001 -0.00003 -0.00004 0.00003 -0.00004 0.00006 0.00000 0.00008 0.00025 -0.00002 0.00001 0.00036 -0.00001 -0.00083 -0.00019 -0.00013 -0.00010 -0.00010 -0.00005 0.00012 0.00002 0.00023 0.00004 0.00006 0.00009 0.00011 0.00013 0.00015 -0.00029 -0.00034 -0.00032 -0.00038 -0.00049 -0.00021 -0.00057 -0.00029 0.00163 0.00111 0.00111 0.00059 -0.00005 0.00003 -0.00002 0.00011 -0.00002 -0.00005 0.00002 0.00027 0.00002 -0.00001 -0.00000 0.00002 -0.00001 -0.00005 -0.00000 -0.00003 0.00006 0.00001 -0.00003 -0.00004 0.00003 -0.00004 0.00006 0.00000 0.00008 0.00025 -0.00002 0.00001 0.00036 -0.00001 -0.00083 -0.00019 -0.00013 -0.00010 -0.00010 -0.00005 0.00012 0.00002 0.00023 0.00004 0.00006 0.00009 0.00011 0.00013 0.00015 -0.00029 -0.00034 -0.00032 -0.00038 -0.00049 -0.00021 -0.00057 -0.00029 0.00163 0.00111 0.00111 0.00059 2.62340 2.58941 2.66759 2.94268 1.91308 1.87436 2.96829 3.21935 1.82028 1.83204 1.81901 1.86985 1.81663 3.24716 1.83744 2.00864 1.93496 1.83378 1.93805 1.87102 1.86782 1.99974 1.92221 1.96313 1.65719 2.14916 1.85403 1.84987 2.17740 1.87781 1.99104 1.83186 1.75109 3.00118 2.72453 2.86369 3.22275 3.09987 3.10638 -2.96678 -0.73299 1.17161 -2.87779 -0.90880 1.32499 0.43637 -1.43772 2.65817 0.78408 0.06721 2.23919 -2.13173 0.04025 -1.52151 0.37699 2.45177 -1.93292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.003410 0.000758 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.020850e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 457.1577921628 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) -0.0148948513 0.000000 1.388269 0.000000 1.370242 2.327668 0.000000 1.411640 2.305599 2.293345 0.000000 1.557143 2.340063 2.358897 2.388305 0.000000 2.181967 3.247588 2.702786 2.619290 1.012370 0.000000 2.114641 2.431828 3.200290 2.724137 0.991896 1.666323 0.000000 3.627218 4.930367 3.044742 3.228600 4.154265 3.685072 4.976546 0.000000 3.216882 2.800306 4.481673 3.610688 2.640574 3.342096 1.703463 6.424834 0.000000 2.865383 2.088936 4.113085 3.355335 2.751289 3.617280 2.031363 6.325995 0.969478 0.000000 3.420620 4.670885 3.586628 3.437928 2.575164 1.570741 3.152428 3.203443 4.736042 5.099351 0.000000 3.344399 4.696533 3.354416 3.104741 2.953920 2.074251 3.624080 2.287715 5.177788 5.409777 0.989472 0.000000 3.765789 3.397656 5.104603 3.820503 3.304279 3.861164 2.370738 6.749283 0.962582 1.545343 5.095388 5.482229 0.000000 4.200698 5.390694 4.506234 4.044092 3.253766 2.260995 3.616940 3.846373 5.040333 5.538275 0.961324 1.574213 5.269209 0.000000 3.430273 4.757567 3.220292 2.786540 3.798855 3.243683 4.504634 0.963241 5.894525 5.889560 2.683244 1.718350 6.121374 3.198970 0.000000 2.720973 3.962963 2.740250 1.880188 3.352035 3.018105 3.979168 1.535283 5.223814 5.127248 2.928906 2.120806 5.422692 3.504113 0.972335 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:.416,-.7743,-.1839;1.7214,-1.2459,-.1545;-.4267,-1.4493,-1.0276;-.122,-.7024,1.1192;.5251,.6861,-.7131;-.3295,1.2243,-.6431;1.2976,1.1447,-.2928;-3.1911,-.9579,.1502;2.8337,1.2554,.4352;3.0025,.3009,.4198;-1.7703,1.8359,-.5115;-2.319,1.1464,-.0615;2.965,1.5371,1.3462;-1.971,2.6812,-.1001;-2.8498,-.2776,.7405;-1.9996,-.6253,1.0595; 1.9438599 1.0301260 0.8343041 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= 2.59D-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 -630.587869247621 -630.587869248 1 6.287099278529e+02 -2.411883304585e+03 6.954426101731e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4979 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=323866055. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.33D-14 1.96D-09 XBig12= 2.30D+01 1.10D+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= 2.22D+00 2.26D-01. 48 vectors produced by pass 2 Test12= 1.33D-14 1.96D-09 XBig12= 2.31D-02 2.02D-02. 48 vectors produced by pass 3 Test12= 1.33D-14 1.96D-09 XBig12= 8.70D-05 9.43D-04. 48 vectors produced by pass 4 Test12= 1.33D-14 1.96D-09 XBig12= 1.59D-07 4.49D-05. 35 vectors produced by pass 5 Test12= 1.33D-14 1.96D-09 XBig12= 1.71D-10 1.53D-06. 4 vectors produced by pass 6 Test12= 1.33D-14 1.96D-09 XBig12= 1.13D-13 3.29D-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 48.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.535 0.731 47.972 1.432 0.561 42.017 59.747 0.348 56.995 2.161 2.099 52.789 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3420.500S Fri Apr 21 08:52:22 2023 -24.65525 -24.65354 -24.64600 -19.19084 -19.17228 -19.15731 -19.14985 -6.87594 -1.21212 -1.17018 -1.16569 -1.08947 -1.06029 -1.04966 -1.03395 -0.62100 -0.59739 -0.58007 -0.57171 -0.56001 -0.53538 -0.51397 -0.50573 -0.45699 -0.44312 -0.43391 -0.42691 -0.41508 -0.41134 -0.39574 -0.39306 -0.37967 -0.37780 -0.36320 -0.35475 -0.34355 -0.02301 -0.00096 0.02481 0.04327 0.05537 0.07331 0.08813 0.10791 0.12476 0.12685 0.12748 0.13369 0.15147 0.15465 0.16164 0.17035 0.17721 0.18680 0.20126 0.20699 0.21746 0.22077 0.23613 0.24180 0.24901 0.26132 0.26753 0.27911 0.28604 0.29989 0.30341 0.31205 0.32081 0.33213 0.34777 0.35155 0.36933 0.37822 0.38816 0.41022 0.42993 0.44900 0.46655 0.48203 0.49354 0.49816 0.50339 0.52491 0.54350 0.55004 0.55710 0.57165 0.60469 0.62352 0.65160 0.74119 0.88295 0.90539 0.92661 0.93997 0.95224 0.97065 0.97683 0.99377 1.00294 1.02494 1.05896 1.06563 1.08394 1.12464 1.21413 1.22647 1.24449 1.25120 1.27558 1.29249 1.30291 1.32483 1.34268 1.36254 1.37162 1.37760 1.38353 1.40405 1.41129 1.41463 1.43862 1.46418 1.47153 1.47787 1.50805 1.53592 1.56326 1.58410 1.59882 1.64550 1.68109 1.69393 1.72125 1.78503 1.85392 1.94104 1.95467 1.96912 1.98769 2.00039 2.02661 2.07201 2.08959 2.16286 2.20041 2.25651 2.25979 2.31801 2.37623 2.38748 2.46133 2.48142 2.56414 2.59487 2.66000 2.69551 2.74413 2.79164 3.06569 3.07463 3.09975 3.11972 3.13980 3.17278 3.22624 3.24969 3.26902 3.29100 3.30039 3.39784 3.63901 3.65391 3.69294 3.70943 3.77051 3.78483 3.79769 3.81186 3.82328 3.83917 3.84909 3.86556 3.87511 3.87810 3.90122 3.96227 3.98457 4.07376 4.24888 4.27294 4.36964 4.62848 4.65018 4.94071 4.96252 4.98243 5.04704 5.31573 5.33232 5.36343 5.41412 5.57908 5.60118 5.62866 5.70029 6.29200 6.30772 6.34770 6.36312 6.42149 6.43783 6.48641 6.58691 6.62624 14.53082 49.83493 49.84510 49.87721 49.92198 66.82207 66.82461 66.83974 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 0.827834 -0.364265 -0.312886 -0.371119 -0.834740 0.550748 0.498133 0.264107 -0.564415 0.290698 -0.682477 0.406756 0.279722 0.280709 -0.561445 0.292638 -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 0.827834 -0.364265 -0.312886 -0.371119 0.214142 0.006005 0.004988 -0.004700 -0.00000 -2.40694018e-02 1.39286496e+00 8.67530029e-01 5.45351761e+01 7.31350945e-01 4.79724356e+01 1.43211122e+00 5.60659688e-01 4.20168537e+01 -4.7978 -3.0592 -0.0007 0.0010 0.0013 0.9999 24.9405 44.8122 70.5689 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 24.9402 44.8093 70.5687 90.1643 132.9724 165.8350 201.8135 219.1653 220.8859 241.1090 277.5079 287.1627 326.8582 351.9921 383.2697 394.3188 479.6985 486.2258 494.3387 545.4625 562.7016 646.5931 713.9390 826.1158 876.0095 906.6642 988.2032 1063.6534 1151.8050 1322.5277 1629.9609 1643.2846 1657.3750 1732.1495 2925.0747 3307.2830 3350.2517 3691.8419 3744.4632 3869.5732 3886.3919 3887.2471 5.0419 6.9400 4.6818 8.2721 6.0707 4.9566 1.0854 1.2107 4.7993 7.4546 4.7999 1.1845 3.2665 1.2563 1.3379 5.1434 4.8897 5.9069 3.5065 1.4531 1.3145 1.1165 11.3302 1.0472 10.5007 1.0787 1.3011 3.6863 2.8859 1.5845 1.0814 1.0846 1.0714 1.0643 1.0805 1.0679 1.0654 1.0560 1.0514 1.0714 1.0757 1.0676 0.0018 0.0082 0.0137 0.0396 0.0632 0.0803 0.0260 0.0343 0.1380 0.2553 0.2178 0.0576 0.2056 0.0917 0.1158 0.4712 0.6629 0.8228 0.5049 0.2547 0.2452 0.2750 3.4026 0.4211 4.7477 0.5224 0.7486 2.4572 2.2557 1.6329 1.6928 1.7256 1.7340 1.8814 5.4469 6.8820 7.0456 8.4797 8.6859 9.4520 9.5725 9.5047 5.8670 1.9869 0.6679 2.6369 14.3778 24.9093 66.0940 61.9707 25.2159 33.7575 21.8179 106.7418 29.4224 53.3632 14.6067 183.1375 7.7589 7.9881 71.9934 174.0341 203.7013 183.2812 28.2835 47.8480 273.7458 119.0761 179.1531 266.2346 394.5329 278.3484 76.7187 98.9336 6.3006 65.8414 1830.4583 1059.9821 823.3103 298.1932 103.7308 105.4798 72.8494 115.9034 0.02 -0.02 -0.08 0.02 -0.02 -0.10 0.00 -0.01 -0.06 0.06 -0.02 -0.06 0.02 -0.02 -0.08 -0.01 -0.05 -0.13 -0.05 0.00 0.03 -0.15 0.09 0.48 -0.15 0.00 0.26 -0.09 0.01 0.17 -0.02 -0.08 -0.17 0.01 0.00 -0.01 -0.35 -0.11 0.32 -0.04 0.01 -0.36 0.07 0.15 0.28 0.11 0.11 0.14 0.02 -0.07 -0.03 0.06 0.06 0.18 0.23 -0.12 -0.19 -0.21 -0.17 -0.11 -0.02 -0.04 0.04 -0.02 -0.04 0.06 -0.01 -0.02 0.01 -0.52 0.20 0.37 0.03 0.09 -0.14 0.03 0.09 -0.02 0.02 0.05 0.08 -0.03 0.09 0.08 0.18 0.24 -0.21 0.10 0.05 0.11 -0.12 0.18 0.16 -0.11 -0.00 -0.06 0.01 -0.07 -0.04 0.02 -0.02 -0.02 0.01 -0.18 0.06 0.04 0.06 -0.03 -0.03 -0.11 -0.18 -0.00 -0.08 -0.07 -0.03 -0.10 -0.19 0.06 0.10 -0.17 -0.20 0.10 0.06 -0.08 0.12 0.14 0.11 0.16 0.20 0.07 0.14 0.12 -0.48 0.14 0.09 0.33 0.09 0.44 0.04 0.04 -0.09 0.02 0.00 -0.08 0.01 0.11 -0.08 -0.03 -0.00 0.12 0.04 0.05 -0.06 -0.10 0.35 -0.13 0.15 0.04 -0.25 0.14 0.01 -0.12 0.14 0.00 -0.20 -0.28 -0.16 0.19 0.08 -0.15 0.06 -0.08 -0.18 0.20 0.06 -0.20 0.17 0.05 -0.24 0.11 -0.01 -0.05 0.04 0.03 -0.24 0.23 -0.16 -0.17 0.13 -0.12 -0.18 0.00 -0.03 -0.05 -0.01 -0.10 -0.21 -0.00 -0.15 0.12 -0.05 -0.05 -0.04 -0.01 0.14 -0.06 0.03 0.15 -0.04 0.00 0.13 -0.07 0.06 -0.02 0.01 -0.02 0.06 0.38 -0.00 0.44 0.45 -0.01 0.16 -0.12 0.01 0.13 -0.11 0.01 -0.17 0.37 0.03 0.12 -0.10 -0.06 -0.03 -0.02 0.03 -0.03 -0.05 0.01 -0.07 0.03 -0.02 -0.10 -0.01 0.14 -0.01 0.04 -0.09 -0.16 0.02 -0.04 -0.03 0.01 -0.01 -0.02 0.04 -0.03 -0.02 -0.01 -0.01 0.56 -0.14 0.01 -0.09 -0.04 -0.03 -0.16 -0.06 0.23 0.02 0.03 -0.01 0.11 -0.02 0.04 0.10 0.26 -0.16 0.01 0.01 0.03 0.40 -0.08 0.04 0.45 0.07 0.08 0.00 -0.01 -0.01 0.00 -0.00 -0.03 -0.02 -0.01 0.01 0.02 -0.01 -0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.00 -0.02 -0.01 0.00 -0.01 0.01 -0.01 0.03 -0.12 -0.04 0.57 -0.02 0.01 -0.00 -0.02 0.01 -0.00 0.46 0.62 -0.23 -0.01 0.00 0.01 -0.03 0.00 0.00 -0.03 0.01 0.01 0.00 0.02 0.01 0.00 0.02 -0.00 -0.02 0.04 0.02 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.04 -0.01 -0.01 -0.02 0.03 0.02 -0.48 -0.04 0.33 -0.05 -0.01 -0.02 -0.09 -0.02 -0.01 0.04 -0.02 -0.05 0.07 -0.14 -0.20 0.05 0.02 -0.04 0.35 -0.23 0.54 0.03 0.00 -0.02 0.03 -0.19 -0.24 -0.05 -0.06 -0.03 -0.05 0.02 -0.04 -0.04 -0.14 0.03 -0.07 0.04 -0.04 -0.07 -0.01 -0.06 -0.05 0.01 -0.05 -0.07 -0.02 -0.09 -0.23 -0.14 0.30 0.33 0.10 0.15 0.40 0.12 -0.06 -0.15 0.13 -0.06 -0.08 0.01 -0.15 0.16 -0.16 0.26 0.06 -0.05 0.43 0.09 -0.05 0.01 0.13 -0.10 -0.16 0.09 -0.06 0.03 0.01 -0.26 0.10 0.07 0.11 -0.07 0.11 0.05 0.01 0.15 -0.01 0.01 0.19 -0.03 -0.08 0.12 0.01 0.07 -0.13 -0.31 0.26 -0.12 -0.01 -0.07 0.03 0.01 -0.02 -0.21 0.36 -0.11 -0.18 0.29 -0.23 -0.18 0.06 -0.08 -0.12 0.21 0.26 -0.09 -0.19 0.10 -0.01 -0.07 -0.00 -0.06 0.02 0.00 -0.00 0.17 -0.03 -0.05 -0.03 0.02 -0.06 -0.08 0.01 -0.02 -0.01 -0.01 0.02 0.07 -0.06 0.02 -0.04 -0.05 0.39 -0.29 -0.07 0.01 -0.01 0.01 -0.06 -0.02 0.01 0.26 0.14 -0.15 0.18 0.21 -0.16 -0.03 -0.03 0.02 0.44 0.13 -0.03 -0.13 -0.22 0.15 -0.13 0.03 0.40 0.01 -0.01 -0.00 0.00 -0.02 0.01 0.02 0.01 -0.03 0.01 0.01 0.00 -0.02 -0.01 -0.01 -0.07 -0.06 -0.04 -0.07 0.03 0.03 0.50 -0.07 -0.17 0.00 0.01 0.01 0.01 0.01 -0.09 -0.05 -0.04 -0.02 -0.03 -0.10 -0.09 0.15 -0.06 0.01 0.32 -0.21 0.51 -0.04 0.05 0.01 -0.06 0.32 0.35 -0.00 0.00 -0.02 -0.03 -0.09 -0.13 0.08 -0.13 0.01 -0.06 0.17 -0.04 -0.01 0.06 0.18 -0.04 0.01 0.16 -0.11 0.04 0.40 -0.01 -0.09 0.10 -0.10 0.02 0.01 0.09 0.06 -0.32 0.07 0.00 -0.01 0.00 0.05 -0.03 0.70 -0.09 -0.07 0.03 0.05 -0.13 0.00 -0.03 0.01 0.04 0.04 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.05 -0.02 0.04 -0.01 0.03 -0.02 0.00 -0.03 -0.02 -0.07 -0.09 -0.09 -0.13 -0.18 0.08 0.07 -0.09 0.33 -0.33 -0.02 0.02 0.03 -0.02 0.03 -0.28 -0.01 0.00 -0.01 0.05 0.13 0.27 0.54 -0.17 0.01 0.25 0.11 -0.10 0.01 -0.02 0.03 -0.03 -0.29 -0.15 -0.01 -0.01 -0.00 0.01 0.02 0.04 -0.03 0.02 -0.00 0.03 -0.04 0.00 0.00 -0.02 -0.08 0.01 -0.03 -0.06 -0.09 0.02 0.04 -0.02 -0.43 0.48 -0.03 0.02 0.03 0.02 0.03 -0.24 0.04 0.01 0.05 -0.12 -0.03 -0.22 0.45 -0.14 0.00 -0.29 0.03 -0.15 -0.01 0.01 -0.05 0.06 0.30 0.09 0.05 -0.01 -0.00 0.11 0.10 -0.05 -0.11 -0.02 0.17 -0.18 -0.08 -0.11 0.32 -0.00 -0.01 0.36 0.01 -0.11 0.27 -0.09 0.22 0.16 0.18 -0.23 -0.11 -0.02 -0.01 0.27 0.05 -0.24 -0.13 0.02 0.00 0.04 -0.11 0.02 0.31 -0.06 -0.06 -0.13 -0.12 0.29 0.02 0.03 0.02 0.04 0.01 -0.05 0.08 -0.09 -0.10 0.20 0.06 0.09 -0.19 0.06 -0.03 0.03 0.12 -0.16 -0.10 -0.19 0.19 -0.17 -0.28 0.21 -0.10 -0.17 0.18 0.05 -0.13 0.10 0.02 -0.02 -0.01 0.10 -0.00 0.09 -0.01 -0.01 0.01 -0.28 0.24 0.05 -0.17 0.05 -0.00 0.33 0.15 -0.15 -0.01 -0.01 -0.00 0.20 0.25 -0.26 -0.12 -0.01 -0.16 -0.13 0.09 0.19 -0.15 -0.20 -0.10 0.26 -0.01 -0.09 0.11 0.14 0.10 0.20 0.25 0.11 0.16 -0.10 0.32 -0.05 0.20 -0.18 -0.02 0.01 -0.01 0.00 0.01 -0.05 0.00 0.00 -0.02 0.24 -0.23 -0.08 0.05 -0.02 -0.01 -0.28 -0.17 0.21 -0.01 0.02 0.01 -0.17 -0.23 0.14 0.09 0.04 -0.06 0.05 -0.14 0.05 -0.03 -0.02 0.16 -0.02 -0.08 -0.16 -0.06 0.21 -0.01 -0.17 0.09 0.04 -0.11 0.35 -0.09 0.08 -0.09 0.04 0.05 0.04 -0.01 -0.75 -0.11 0.06 0.03 -0.01 -0.00 -0.06 0.05 -0.02 -0.11 -0.11 0.06 0.10 0.03 -0.05 -0.01 -0.01 0.01 0.06 0.12 -0.04 0.05 0.04 -0.02 0.01 -0.03 0.03 0.01 0.01 0.04 0.01 -0.02 -0.04 -0.09 0.06 -0.03 -0.07 0.10 0.12 0.00 -0.06 -0.08 0.03 0.05 -0.07 -0.04 -0.06 0.01 0.91 0.13 0.00 0.03 0.00 -0.01 0.06 -0.08 -0.09 -0.02 0.18 -0.07 -0.12 -0.06 0.04 -0.01 -0.00 0.02 0.02 0.01 -0.06 -0.02 0.03 -0.02 -0.07 0.02 0.00 0.02 -0.03 0.01 0.02 -0.03 0.02 0.06 0.05 -0.01 -0.01 -0.05 -0.05 0.04 0.01 0.08 0.03 -0.16 0.13 -0.01 -0.02 -0.01 0.21 0.02 0.04 -0.04 -0.04 0.01 -0.32 0.32 0.20 -0.08 0.07 -0.02 0.59 0.19 -0.15 -0.01 -0.01 -0.01 0.22 0.29 -0.29 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.01 0.02 0.00 -0.03 -0.03 -0.04 -0.02 0.01 0.05 -0.14 -0.17 0.26 -0.00 -0.01 -0.00 0.15 0.02 0.03 -0.03 -0.00 -0.00 0.11 0.09 0.31 -0.05 0.05 -0.02 0.26 0.12 -0.12 0.03 0.01 -0.06 -0.37 -0.30 0.64 -0.01 -0.38 0.09 0.33 -0.05 -0.01 -0.22 -0.12 -0.24 -0.13 0.08 0.31 0.01 0.39 -0.11 0.00 0.32 0.07 -0.01 0.29 -0.02 0.01 0.01 -0.02 -0.02 -0.02 -0.01 0.14 0.01 0.03 0.02 -0.03 -0.01 -0.03 0.04 0.03 -0.10 0.06 -0.03 0.16 0.00 -0.01 0.00 -0.01 0.01 0.13 0.12 -0.20 0.02 -0.02 -0.00 -0.01 0.01 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.13 -0.16 -0.52 -0.42 0.14 0.63 0.01 0.01 -0.01 0.02 -0.02 -0.02 0.08 -0.01 0.11 0.02 0.01 0.01 0.09 -0.07 -0.02 -0.20 0.08 -0.01 -0.12 -0.03 0.02 -0.01 -0.00 0.00 0.02 0.03 -0.04 0.05 0.66 -0.43 0.18 -0.14 0.03 -0.10 -0.13 -0.07 -0.09 -0.05 0.27 0.00 -0.10 -0.01 -0.13 -0.09 0.00 0.02 -0.23 0.30 -0.01 0.01 -0.02 0.03 0.02 0.01 -0.05 -0.01 0.01 -0.03 0.03 -0.00 0.03 -0.04 0.02 0.05 -0.01 0.02 -0.10 0.02 -0.01 -0.02 -0.01 0.00 -0.00 -0.03 0.02 -0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.05 0.06 0.16 -0.44 0.10 0.09 -0.31 0.03 -0.15 0.12 -0.01 -0.00 0.01 0.03 0.01 -0.03 -0.01 0.01 -0.01 0.53 -0.13 0.47 0.05 -0.01 0.00 -0.04 -0.02 0.03 -0.03 -0.00 -0.01 0.13 0.22 -0.18 0.00 -0.07 -0.09 -0.01 0.01 0.00 0.03 0.04 0.04 -0.01 -0.00 0.03 -0.01 0.01 -0.06 0.05 0.06 0.58 -0.04 -0.33 0.42 0.02 -0.09 0.07 0.01 0.01 -0.01 -0.11 -0.01 0.03 -0.01 0.01 -0.03 0.39 -0.07 0.37 -0.02 -0.02 0.01 -0.02 -0.03 0.05 -0.02 -0.00 -0.01 0.08 0.14 -0.10 0.37 -0.13 -0.21 -0.15 0.07 0.01 -0.03 -0.01 0.00 -0.04 0.01 0.09 0.04 -0.00 0.04 -0.21 -0.40 0.11 -0.08 0.56 -0.45 -0.02 0.01 -0.00 -0.01 -0.01 0.00 0.04 0.01 -0.01 0.01 0.02 -0.00 0.04 -0.02 -0.00 0.02 -0.03 0.00 -0.09 -0.00 -0.01 -0.00 0.00 -0.00 -0.05 -0.06 0.09 0.14 0.16 0.30 -0.03 0.00 -0.02 -0.08 -0.07 -0.09 0.01 -0.01 -0.05 0.03 -0.02 -0.05 -0.17 -0.36 0.62 -0.21 0.23 0.14 0.05 -0.10 0.08 0.01 -0.01 -0.00 -0.01 -0.01 0.02 -0.00 0.02 -0.02 0.26 -0.04 0.23 -0.07 0.02 -0.00 -0.08 -0.03 0.04 -0.01 0.00 -0.00 0.04 0.06 -0.09 0.20 0.01 0.06 -0.04 0.01 -0.00 -0.03 -0.01 -0.03 -0.01 0.00 -0.00 -0.06 0.00 -0.01 0.24 0.53 -0.30 0.19 -0.60 0.24 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.12 -0.01 0.04 -0.01 -0.01 0.01 -0.11 -0.01 -0.10 0.05 -0.08 0.02 0.12 0.04 -0.05 0.00 0.00 0.00 -0.03 -0.05 0.04 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.04 -0.08 -0.01 0.01 -0.01 -0.03 -0.01 0.01 -0.00 -0.02 0.04 -0.05 0.16 0.03 0.71 0.00 -0.00 -0.00 -0.02 0.04 0.03 0.19 -0.63 0.16 -0.04 -0.02 0.03 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 0.00 -0.04 0.02 -0.04 0.01 -0.41 0.28 -0.09 0.00 -0.00 0.00 -0.02 -0.00 -0.05 0.03 -0.01 -0.03 -0.21 0.37 0.28 -0.01 0.04 -0.01 -0.27 -0.18 0.22 0.02 -0.05 -0.02 0.08 0.47 0.31 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.07 0.03 -0.05 0.00 0.33 -0.26 0.11 0.00 -0.00 0.00 -0.01 -0.00 -0.03 0.03 -0.02 -0.03 -0.26 0.45 0.31 -0.00 0.03 -0.01 -0.31 -0.21 0.25 -0.01 0.04 0.00 -0.09 -0.41 -0.23 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 -0.00 0.44 0.59 0.18 -0.39 0.50 0.04 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.06 0.01 0.07 -0.00 -0.01 -0.00 -0.08 0.06 0.02 -0.02 -0.03 0.01 0.04 -0.01 0.02 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.03 0.00 0.82 -0.54 -0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.10 0.08 -0.07 0.00 -0.00 0.01 0.03 -0.02 -0.01 0.00 0.00 -0.00 -0.02 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.03 -0.03 -0.05 0.04 -0.00 0.76 0.50 0.40 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.05 0.01 -0.00 -0.00 0.00 0.05 0.07 -0.04 0.01 0.00 0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.12 0.08 0.01 -0.08 -0.05 -0.04 0.01 0.03 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.04 0.03 0.56 0.68 -0.43 -0.00 0.00 -0.00 0.01 -0.08 -0.03 0.00 -0.00 0.00 -0.06 0.03 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.10 -0.14 -0.14 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.04 0.06 -0.03 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.05 0.03 -0.01 0.84 -0.33 0.34 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 0.02 0.03 0.00 0.00 0.00 0.01 -0.05 0.02 -0.17 0.92 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.13 -0.32 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.37 0.68 0.60 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.03 0.01 -0.03 -0.04 -0.04 0.18 -0.10 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.05 -0.07 0.32 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.01 0.12 0.28 0.86 0.04 -0.20 -0.09 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 -0.01 0.07 -0.00 0.01 -0.06 -0.02 0.05 0.03 -0.04 0.03 0.07 0.20 -0.19 0.86 0.40 0.00 0.00 0.00 0.00 -0.00 0.00 5 9 9 9 8 1 1 1 8 1 8 1 1 1 8 1 298.150 1.00000 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 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 140.04677 928.43171 1751.96156 2163.16957 0.99979 0.01893 0.00794 -0.01887 0.99979 -0.00799 -0.00809 0.00784 0.99994 asymmetric 1 0.09329 0.04944 0.04004 1.94386 1.03013 0.83430 298003.0 35.88 64.47 101.53 129.73 191.32 238.60 290.36 315.33 317.81 346.90 399.27 413.16 470.28 506.44 551.44 567.34 690.18 699.57 711.24 784.80 809.60 930.30 1027.20 1188.60 1260.38 1304.49 1421.80 1530.36 1657.19 1902.82 2345.15 2364.32 2384.59 2492.18 4208.53 4758.44 4820.26 5311.74 5387.45 5567.45 5591.65 5592.88 0.113503 0.126907 0.127851 0.073379 -630.474366 -630.460962 -630.460018 -630.514491 79.635 45.202 114.647 0.000 0.000 0.000 0.889 2.981 40.722 0.889 2.981 29.644 77.858 39.241 44.281 1 0.593 1.985 6.196 2 0.595 1.979 5.034 3 0.598 1.968 4.137 4 0.602 1.956 3.656 5 0.613 1.920 2.903 6 0.624 1.884 2.482 7 0.639 1.837 2.117 8 0.647 1.812 1.966 9 0.648 1.809 1.952 10 0.658 1.777 1.795 11 0.678 1.715 1.549 12 0.684 1.698 1.491 13 0.711 1.622 1.276 14 0.729 1.571 1.157 15 0.752 1.506 1.026 16 0.761 1.482 0.984 17 0.836 1.295 0.711 18 0.842 1.281 0.693 19 0.850 1.263 0.672 20 0.901 1.150 0.554 21 0.918 1.112 0.518 0.177098e-33 -33.751787 -77.716362 0.285811e+19 18.456079 42.496692 0.404875e-47 -47.392679 -109.125676 1 0.830386e+01 0.919280 2.116720 2 0.461559e+01 0.664227 1.529440 3 0.292235e+01 0.465733 1.072390 4 0.228027e+01 0.357986 0.824294 5 0.153198e+01 0.185254 0.426564 6 0.121685e+01 0.085237 0.196267 7 0.987329e+00 -0.005538 -0.012752 8 0.902846e+00 -0.044386 -0.102203 9 0.895168e+00 -0.048096 -0.110744 10 0.812833e+00 -0.089999 -0.207230 11 0.693722e+00 -0.158814 -0.365683 12 0.666966e+00 -0.175896 -0.405016 13 0.572743e+00 -0.242040 -0.557318 14 0.523479e+00 -0.281101 -0.647259 15 0.470663e+00 -0.327290 -0.753613 16 0.453882e+00 -0.343057 -0.789919 17 0.348739e+00 -0.457499 -1.053431 18 0.342127e+00 -0.465813 -1.072574 19 0.334137e+00 -0.476076 -1.096205 20 0.288957e+00 -0.539167 -1.241479 21 0.275480e+00 -0.559910 -1.289241 0.653412e+05 4.815187 11.087378 1 0.881890e+01 0.945414 2.176897 2 0.514259e+01 0.711182 1.637558 3 0.346482e+01 0.539681 1.242661 4 0.283444e+01 0.452468 1.041846 5 0.211151e+01 0.324594 0.747405 6 0.181557e+01 0.259013 0.596400 7 0.160672e+01 0.205939 0.474192 8 0.153205e+01 0.185274 0.426608 9 0.152534e+01 0.183367 0.422218 10 0.145430e+01 0.162655 0.374528 11 0.135513e+01 0.131982 0.303899 12 0.133357e+01 0.125017 0.287862 13 0.126029e+01 0.100469 0.231338 14 0.122390e+01 0.087746 0.202042 15 0.118668e+01 0.074332 0.171156 16 0.117528e+01 0.070143 0.161510 17 0.110961e+01 0.045169 0.104005 18 0.110585e+01 0.043695 0.100612 19 0.110137e+01 0.041934 0.096556 20 0.107749e+01 0.032414 0.074635 21 0.107087e+01 0.029736 0.068469 0.100000e+01 0.000000 0.000000 0.651424e+08 7.813864 17.992086 0.671472e+06 5.827028 13.417228 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0612 3.5403 2.2050 4.1713 -41.0338 -42.8763 -50.4460 2.2892 6.5153 3.0168 3.7516 1.9090 -5.6606 2.2892 6.5153 3.0168 6.3661 21.3706 6.7760 -18.4171 -4.5050 10.2346 16.0421 3.2024 11.4992 4.1666 -896.8989 -351.8483 -177.4945 15.1714 96.8190 -31.7281 12.4754 17.7162 13.5539 -196.4176 -179.9519 -100.6933 34.0792 3.5466 17.2299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.5878692 1.28E-9 4.795E-6 0.1135033 0.1269068 -630.4609625 -630.4600183 -630.5144906 0.9131943,1.1609279,-2.0741222,-5.495618,-2.6646238,-2.1449478 C01 [X(B1F3H8O4)] -0.5897844 0.8938498 -1.2435624 1.7532957 -0.0294824 -0.0151479 -0.0978293 1.9652445 -0.0334291 -0.0857576 0.0758529 1.9196885 -0.6242882 0.1275705 0.2721032 0.1323837 -0.6014755 -0.0986505 0.2710874 -0.126091 -0.8982398 -0.7630796 0.2910523 -0.0938706 0.2830949 -0.716508 0.0799688 -0.0699024 0.0496158 -0.5208798 -0.6873873 -0.1405981 -0.1568659 -0.0749153 -0.6702015 -0.2245519 -0.1316717 -0.2568579 -0.8218016 -0.8234746 0.031241 0.3667058 0.0748003 -1.0194023 0.0153643 0.3478512 0.0079095 -0.969256 0.4841874 -0.027185 -0.3873745 -0.0494116 0.2800911 0.1635894 -0.4318906 0.1713022 1.1066941 0.7111291 -0.3622229 -0.168959 -0.3267246 0.5897023 0.1610235 -0.1346447 0.1573652 0.3039917 0.2979629 -0.0029816 -0.0057338 0.0089697 0.3183919 0.0656471 -0.0448168 0.0929034 0.2619191 -0.6222792 0.2624699 0.1195616 0.2381567 -0.7519776 -0.0884758 0.0922329 -0.083945 -0.5929921 0.2932072 -0.1064867 -0.0034848 -0.1130151 0.4423602 0.035461 0.0049015 0.0014875 0.3401924 -0.6924785 -0.0623237 0.2498818 -0.0519574 -0.9084177 -0.0288904 0.2489432 -0.0734346 -0.765766 0.3368703 0.1559794 -0.0482178 0.1468995 0.9244063 -0.036029 -0.0417093 -0.0528786 0.2431835 0.2269179 -0.0245941 -0.0339386 -0.0583395 0.3534408 0.0054647 -0.0033159 0.0029678 0.3073082 0.3355689 0.0217021 -0.0461874 0.015762 0.2937244 -0.04204 -0.0287029 0.0130637 0.2164767 -0.608732 -0.0794337 0.0755953 -0.0734736 -0.8824614 -0.1391355 0.0839055 -0.1295195 -0.5373719 0.38258 -0.0547069 -0.1240673 -0.0544005 0.3830824 0.1646833 -0.0765097 0.1502587 0.4068531 45.9896864|-4.1432559|49.9779578|-4.3597697|1.3593359|48.5568212 -0.000005790 -0.000001536 0.000007566 0.000005756 -0.000004211 -0.000002968 -0.000003123 -0.000000430 0.000001971 -0.000000491 -0.000007897 -0.000003189 0.000000083 0.000018039 -0.000005253 -0.000000660 -0.000001093 0.000003849 0.000009953 -0.000005491 -0.000002364 0.000001567 0.000003403 0.000005805 0.000000383 0.000000298 0.000002345 -0.000004769 0.000001996 -0.000005182 -0.000002489 0.000007718 0.000002495 0.000000144 -0.000002901 -0.000001251 -0.000002356 -0.000002938 0.000002841 0.000001493 -0.000005465 0.000000177 -0.000001301 0.000000482 -0.000010072 0.000001601 0.000000026 0.000003230 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:-.0956,-.2991,.8191;-.8002,.0751,1.9552;.969,-1.1321,1.0437;-.9631,-.8369,-.1561;.4735,1.0295,.2397;.8823,.9458,-.6826;-.2128,1.7441,.2869;1.3262,-2.5949,-1.6026;-1.5719,2.5574,.9139;-1.7448,1.9062,1.611;1.5274,.5687,-2.0643;1.3234,-.3888,-2.2081;-2.3966,2.6561,.4274;1.3589,1.029,-2.8912;.7235,-1.9913,-2.0501;-.0007,-1.845,-1.4181; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.0956,-.2991,.8191;-.8002,.0751,1.9552;.969,-1.1321,1.0437;-.9631,-.8369,-.1561;.4735,1.0295,.2397;.8823,.9458,-.6826;-.2128,1.7441,.2869;1.3262,-2.5949,-1.6026;-1.5719,2.5574,.9139;-1.7448,1.9062,1.611;1.5274,.5687,-2.0643;1.3234,-.3888,-2.2081;-2.3966,2.6561,.4274;1.3589,1.029,-2.8912;.7235,-1.9913,-2.0501;-.0007,-1.845,-1.4181; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 4H2O-BF3/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 457.1577921628 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) -0.0148948513 0.000000 1.388269 0.000000 1.370242 2.327668 0.000000 1.411640 2.305599 2.293345 0.000000 1.557143 2.340063 2.358897 2.388305 0.000000 2.181967 3.247588 2.702786 2.619290 1.012370 0.000000 2.114641 2.431828 3.200290 2.724137 0.991896 1.666323 0.000000 3.627218 4.930367 3.044742 3.228600 4.154265 3.685072 4.976546 0.000000 3.216882 2.800306 4.481673 3.610688 2.640574 3.342096 1.703463 6.424834 0.000000 2.865383 2.088936 4.113085 3.355335 2.751289 3.617280 2.031363 6.325995 0.969478 0.000000 3.420620 4.670885 3.586628 3.437928 2.575164 1.570741 3.152428 3.203443 4.736042 5.099351 0.000000 3.344399 4.696533 3.354416 3.104741 2.953920 2.074251 3.624080 2.287715 5.177788 5.409777 0.989472 0.000000 3.765789 3.397656 5.104603 3.820503 3.304279 3.861164 2.370738 6.749283 0.962582 1.545343 5.095388 5.482229 0.000000 4.200698 5.390694 4.506234 4.044092 3.253766 2.260995 3.616940 3.846373 5.040333 5.538275 0.961324 1.574213 5.269209 0.000000 3.430273 4.757567 3.220292 2.786540 3.798855 3.243683 4.504634 0.963241 5.894525 5.889560 2.683244 1.718350 6.121374 3.198970 0.000000 2.720973 3.962963 2.740250 1.880188 3.352035 3.018105 3.979168 1.535283 5.223814 5.127248 2.928906 2.120806 5.422692 3.504113 0.972335 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:.416,-.7743,-.1839;1.7214,-1.2459,-.1545;-.4267,-1.4493,-1.0276;-.122,-.7024,1.1192;.5251,.6861,-.7131;-.3295,1.2243,-.6431;1.2976,1.1447,-.2928;-3.1911,-.9579,.1502;2.8337,1.2554,.4352;3.0025,.3009,.4198;-1.7703,1.8359,-.5115;-2.319,1.1464,-.0615;2.965,1.5371,1.3462;-1.971,2.6812,-.1001;-2.8498,-.2776,.7405;-1.9996,-.6253,1.0595; 1.9438599 1.0301260 0.8343041 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= 2.59D-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 -630.587869247630 -630.587869248 1 6.287099291301e+02 -2.411883305388e+03 6.954426096992e+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. PT65.600S Fri Apr 21 08:52:40 2023 -24.65525 -24.65354 -24.64600 -19.19084 -19.17228 -19.15731 -19.14985 -6.87594 -1.21212 -1.17018 -1.16569 -1.08947 -1.06029 -1.04966 -1.03395 -0.62100 -0.59739 -0.58007 -0.57171 -0.56001 -0.53538 -0.51397 -0.50573 -0.45699 -0.44312 -0.43391 -0.42691 -0.41508 -0.41134 -0.39574 -0.39306 -0.37967 -0.37780 -0.36320 -0.35475 -0.34355 -0.02301 -0.00096 0.02481 0.04327 0.05537 0.07331 0.08813 0.10791 0.12476 0.12685 0.12748 0.13369 0.15147 0.15465 0.16164 0.17035 0.17721 0.18680 0.20126 0.20699 0.21746 0.22077 0.23613 0.24180 0.24901 0.26132 0.26753 0.27911 0.28604 0.29989 0.30341 0.31205 0.32081 0.33213 0.34777 0.35155 0.36933 0.37822 0.38816 0.41022 0.42993 0.44900 0.46655 0.48203 0.49354 0.49816 0.50339 0.52491 0.54350 0.55004 0.55710 0.57165 0.60469 0.62352 0.65160 0.74119 0.88295 0.90539 0.92661 0.93997 0.95224 0.97065 0.97683 0.99377 1.00294 1.02494 1.05896 1.06563 1.08394 1.12464 1.21413 1.22647 1.24449 1.25120 1.27558 1.29249 1.30291 1.32483 1.34268 1.36254 1.37162 1.37760 1.38353 1.40405 1.41129 1.41463 1.43862 1.46418 1.47153 1.47787 1.50805 1.53592 1.56326 1.58410 1.59882 1.64550 1.68109 1.69393 1.72125 1.78503 1.85392 1.94104 1.95467 1.96912 1.98769 2.00039 2.02661 2.07201 2.08959 2.16286 2.20041 2.25651 2.25979 2.31801 2.37623 2.38748 2.46133 2.48142 2.56414 2.59487 2.66000 2.69551 2.74413 2.79164 3.06569 3.07463 3.09975 3.11972 3.13980 3.17278 3.22624 3.24969 3.26902 3.29100 3.30039 3.39784 3.63901 3.65391 3.69294 3.70943 3.77051 3.78483 3.79769 3.81186 3.82328 3.83917 3.84909 3.86556 3.87511 3.87810 3.90122 3.96227 3.98457 4.07376 4.24888 4.27294 4.36964 4.62848 4.65018 4.94071 4.96252 4.98243 5.04704 5.31573 5.33232 5.36343 5.41412 5.57908 5.60118 5.62866 5.70029 6.29200 6.30772 6.34770 6.36312 6.42149 6.43783 6.48641 6.58691 6.62624 14.53082 49.83493 49.84510 49.87721 49.92198 66.82207 66.82461 66.83974 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 0.827834 -0.364264 -0.312886 -0.371119 -0.834740 0.550748 0.498133 0.264107 -0.564415 0.290698 -0.682477 0.406756 0.279722 0.280709 -0.561445 0.292638 -0.00000 -0.0612 3.5403 2.2050 4.1713 -41.0338 -42.8763 -50.4460 2.2892 6.5153 3.0168 3.7516 1.9090 -5.6606 2.2892 6.5153 3.0168 6.3661 21.3706 6.7760 -18.4171 -4.5050 10.2346 16.0421 3.2024 11.4992 4.1666 -896.8988 -351.8483 -177.4945 15.1714 96.8190 -31.7281 12.4754 17.7162 13.5539 -196.4175 -179.9519 -100.6933 34.0792 3.5466 17.2298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 21-Apr-2023 0 Wavefunction 4H2O-BF3/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.5878692 RMSD=1.506e-09 Dipole=-0.5897844,0.8938499,-1.2435622 Quadrupole=0.9131926,1.1609281,-2.0741207,-5.495618,-2.6646239,-2.1449474 PG=C01 [X(B1F3H8O4)] 0 -0.0955741197 -0.299100615 0.8190747595 0 -0.8001721921 0.0751202744 1.9552049293 0 0.9689605692 -1.1320918759 1.043696325 0 -0.9631011869 -0.8368985546 -0.1560655425 0 0.4734935795 1.0295218623 0.2397487417 0 0.8823236723 0.9457522482 -0.6826033903 0 -0.2127787069 1.744128298 0.2869216598 0 1.3261557454 -2.5949157556 -1.6026245982 0 -1.5718827674 2.5574435737 0.9139322226 0 -1.7447540743 1.9062258226 1.611010703 0 1.5273678822 0.5686985103 -2.0642605602 0 1.3233527656 -0.3887731916 -2.208070802 0 -2.3965822869 2.6560853362 0.4274084649 0 1.3589424312 1.0290366428 -2.8912216536 0 0.7235223004 -1.9912681688 -2.0501456407 0 -0.0007379154 -1.844983309 -1.4180995142 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.0956,-.2991,.8191;-.8002,.0751,1.9552;.969,-1.1321,1.0437;-.9631,-.8369,-.1561;.4735,1.0295,.2397;.8823,.9458,-.6826;-.2128,1.7441,.2869;1.3262,-2.5949,-1.6026;-1.5719,2.5574,.9139;-1.7448,1.9062,1.611;1.5274,.5687,-2.0643;1.3234,-.3888,-2.2081;-2.3966,2.6561,.4274;1.3589,1.029,-2.8912;.7235,-1.9913,-2.0501;-.0007,-1.845,-1.4181; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 4H2O-BF3/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 457.1577921628 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) -0.0148948513 0.000000 1.388269 0.000000 1.370242 2.327668 0.000000 1.411640 2.305599 2.293345 0.000000 1.557143 2.340063 2.358897 2.388305 0.000000 2.181967 3.247588 2.702786 2.619290 1.012370 0.000000 2.114641 2.431828 3.200290 2.724137 0.991896 1.666323 0.000000 3.627218 4.930367 3.044742 3.228600 4.154265 3.685072 4.976546 0.000000 3.216882 2.800306 4.481673 3.610688 2.640574 3.342096 1.703463 6.424834 0.000000 2.865383 2.088936 4.113085 3.355335 2.751289 3.617280 2.031363 6.325995 0.969478 0.000000 3.420620 4.670885 3.586628 3.437928 2.575164 1.570741 3.152428 3.203443 4.736042 5.099351 0.000000 3.344399 4.696533 3.354416 3.104741 2.953920 2.074251 3.624080 2.287715 5.177788 5.409777 0.989472 0.000000 3.765789 3.397656 5.104603 3.820503 3.304279 3.861164 2.370738 6.749283 0.962582 1.545343 5.095388 5.482229 0.000000 4.200698 5.390694 4.506234 4.044092 3.253766 2.260995 3.616940 3.846373 5.040333 5.538275 0.961324 1.574213 5.269209 0.000000 3.430273 4.757567 3.220292 2.786540 3.798855 3.243683 4.504634 0.963241 5.894525 5.889560 2.683244 1.718350 6.121374 3.198970 0.000000 2.720973 3.962963 2.740250 1.880188 3.352035 3.018105 3.979168 1.535283 5.223814 5.127248 2.928906 2.120806 5.422692 3.504113 0.972335 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:.416,-.7743,-.1839;1.7214,-1.2459,-.1545;-.4267,-1.4493,-1.0276;-.122,-.7024,1.1192;.5251,.6861,-.7131;-.3295,1.2243,-.6431;1.2976,1.1447,-.2928;-3.1911,-.9579,.1502;2.8337,1.2554,.4352;3.0025,.3009,.4198;-1.7703,1.8359,-.5115;-2.319,1.1464,-.0615;2.965,1.5371,1.3462;-1.971,2.6812,-.1001;-2.8498,-.2776,.7405;-1.9996,-.6253,1.0595; 1.9438599 1.0301260 0.8343041 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= 2.59D-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 -630.587869247630 -630.587869248 1 6.287099291301e+02 -2.411883305388e+03 6.954426096992e+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 7.9032 156.88 0.0573 0.000 36 37 0.61825 36 38 -0.31392 -630.297433808 2 Singlet-A 8.0936 153.19 0.0559 0.000 35 37 0.62768 35 38 -0.25163 35 39 0.11613 3 Singlet-A 8.1249 152.60 0.0558 0.000 34 37 0.64606 34 38 0.23456 4 Singlet-A 8.4929 145.99 0.0152 0.000 36 37 0.33662 36 38 0.58204 36 39 0.16321 5 Singlet-A 8.7506 141.69 0.0104 0.000 32 37 0.45024 34 38 0.11793 35 37 0.22267 35 38 0.43015 36 39 -0.12508 6 Singlet-A 8.8529 140.05 0.0017 0.000 32 37 -0.13404 33 37 0.67551 7 Singlet-A 8.8697 139.78 0.0074 0.000 32 37 0.46693 33 37 0.14866 34 37 -0.11883 34 38 0.10662 35 37 -0.17360 35 38 -0.42344 8 Singlet-A 9.1067 136.15 0.0026 0.000 31 37 0.12714 35 38 0.20545 36 38 -0.17820 36 39 0.61642 36 41 0.10208 9 Singlet-A 9.1461 135.56 0.0011 0.000 32 37 -0.21129 34 37 -0.20746 34 38 0.62065 10 Singlet-A 9.2639 133.84 0.0026 0.000 30 37 0.17508 31 37 0.64891 36 39 -0.14791 11 Singlet-A 9.3476 132.64 0.0080 0.000 30 37 0.50821 31 37 -0.13253 32 38 0.10078 35 39 0.40876 12 Singlet-A 9.3528 132.56 0.0063 0.000 30 37 -0.41015 31 37 0.14620 35 38 0.11410 35 39 0.50062 35 41 0.10936 13 Singlet-A 9.4889 130.66 0.0062 0.000 29 37 0.15639 33 38 0.66314 14 Singlet-A 9.5251 130.17 0.0005 0.000 32 38 0.67850 15 Singlet-A 9.6747 128.15 0.0289 0.000 29 37 0.54640 30 38 -0.21663 31 38 -0.30277 33 38 -0.16126 16 Singlet-A 9.8786 125.51 0.0647 0.000 28 37 0.53652 29 37 0.14261 30 38 -0.16621 31 38 0.29996 34 39 -0.20936 17 Singlet-A 9.8957 125.29 0.0124 0.000 28 37 0.19096 32 39 -0.10570 34 39 0.33418 36 40 0.50405 36 41 0.18744 18 Singlet-A 9.9070 125.15 0.0098 0.000 28 37 0.21551 30 38 0.14732 32 39 -0.10710 34 39 0.44816 36 40 -0.42126 19 Singlet-A 9.9413 124.72 0.0148 0.000 28 37 -0.27808 30 38 -0.34240 31 38 0.43373 34 39 0.26989 20 Singlet-A 10.0164 123.78 0.0051 0.000 28 37 -0.14337 29 37 0.34959 30 38 0.48191 31 38 0.27455 PT3402S Fri Apr 21 09:06:52 2023 -24.65525 -24.65354 -24.64600 -19.19084 -19.17228 -19.15731 -19.14985 -6.87594 -1.21212 -1.17018 -1.16569 -1.08947 -1.06029 -1.04966 -1.03395 -0.62100 -0.59739 -0.58007 -0.57171 -0.56001 -0.53538 -0.51397 -0.50573 -0.45699 -0.44312 -0.43391 -0.42691 -0.41508 -0.41134 -0.39574 -0.39306 -0.37967 -0.37780 -0.36320 -0.35475 -0.34355 -0.02301 -0.00096 0.02481 0.04327 0.05537 0.07331 0.08813 0.10791 0.12476 0.12685 0.12748 0.13369 0.15147 0.15465 0.16164 0.17035 0.17721 0.18680 0.20126 0.20699 0.21746 0.22077 0.23613 0.24180 0.24901 0.26132 0.26753 0.27911 0.28604 0.29989 0.30341 0.31205 0.32081 0.33213 0.34777 0.35155 0.36933 0.37822 0.38816 0.41022 0.42993 0.44900 0.46655 0.48203 0.49354 0.49816 0.50339 0.52491 0.54350 0.55004 0.55710 0.57165 0.60469 0.62352 0.65160 0.74119 0.88295 0.90539 0.92661 0.93997 0.95224 0.97065 0.97683 0.99377 1.00294 1.02494 1.05896 1.06563 1.08394 1.12464 1.21413 1.22647 1.24449 1.25120 1.27558 1.29249 1.30291 1.32483 1.34268 1.36254 1.37162 1.37760 1.38353 1.40405 1.41129 1.41463 1.43862 1.46418 1.47153 1.47787 1.50805 1.53592 1.56326 1.58410 1.59882 1.64550 1.68109 1.69393 1.72125 1.78503 1.85392 1.94104 1.95467 1.96912 1.98769 2.00039 2.02661 2.07201 2.08959 2.16286 2.20041 2.25651 2.25979 2.31801 2.37623 2.38748 2.46133 2.48142 2.56414 2.59487 2.66000 2.69551 2.74413 2.79164 3.06569 3.07463 3.09975 3.11972 3.13980 3.17278 3.22624 3.24969 3.26902 3.29100 3.30039 3.39784 3.63901 3.65391 3.69294 3.70943 3.77051 3.78483 3.79769 3.81186 3.82328 3.83917 3.84909 3.86556 3.87511 3.87810 3.90122 3.96227 3.98457 4.07376 4.24888 4.27294 4.36964 4.62848 4.65018 4.94071 4.96252 4.98243 5.04704 5.31573 5.33232 5.36343 5.41412 5.57908 5.60118 5.62866 5.70029 6.29200 6.30772 6.34770 6.36312 6.42149 6.43783 6.48641 6.58691 6.62624 14.53082 49.83493 49.84510 49.87721 49.92198 66.82207 66.82461 66.83974 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 0.827834 -0.364264 -0.312886 -0.371119 -0.834740 0.550748 0.498133 0.264107 -0.564415 0.290698 -0.682477 0.406756 0.279722 0.280709 -0.561445 0.292638 -0.00000 -0.0612 3.5403 2.2050 4.1713 -41.0338 -42.8763 -50.4460 2.2892 6.5153 3.0168 3.7516 1.9090 -5.6606 2.2892 6.5153 3.0168 6.3661 21.3706 6.7760 -18.4171 -4.5050 10.2346 16.0421 3.2024 11.4992 4.1666 -896.8988 -351.8483 -177.4945 15.1714 96.8190 -31.7281 12.4754 17.7162 13.5539 -196.4175 -179.9519 -100.6933 34.0792 3.5466 17.2298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 21-Apr-2023 0 Electronic spectrum 4H2O-BF3/ CONF3gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.5878692 RMSD=1.506e-09 PG=C01 [X(B1F3H8O4)] 0 -0.0955741197 -0.299100615 0.8190747595 0 -0.8001721921 0.0751202744 1.9552049293 0 0.9689605692 -1.1320918759 1.043696325 0 -0.9631011869 -0.8368985546 -0.1560655425 0 0.4734935795 1.0295218623 0.2397487417 0 0.8823236723 0.9457522482 -0.6826033903 0 -0.2127787069 1.744128298 0.2869216598 0 1.3261557454 -2.5949157556 -1.6026245982 0 -1.5718827674 2.5574435737 0.9139322226 0 -1.7447540743 1.9062258226 1.611010703 0 1.5273678822 0.5686985103 -2.0642605602 0 1.3233527656 -0.3887731916 -2.208070802 0 -2.3965822869 2.6560853362 0.4274084649 0 1.3589424312 1.0290366428 -2.8912216536 0 0.7235223004 -1.9912681688 -2.0501456407 0 -0.0007379154 -1.844983309 -1.4180995142 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.0956,-.2991,.8191;-.8002,.0751,1.9552;.969,-1.1321,1.0437;-.9631,-.8369,-.1561;.4735,1.0295,.2397;.8823,.9458,-.6826;-.2128,1.7441,.2869;1.3262,-2.5949,-1.6026;-1.5719,2.5574,.9139;-1.7448,1.9062,1.611;1.5274,.5687,-2.0643;1.3234,-.3888,-2.2081;-2.3966,2.6561,.4274;1.3589,1.029,-2.8912;.7235,-1.9913,-2.0501;-.0007,-1.845,-1.4181; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 4H2O-BF3/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 432 A 384 A 384 552 432 36 36 457.1577921628 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) -0.0148948513 0.000000 1.388269 0.000000 1.370242 2.327668 0.000000 1.411640 2.305599 2.293345 0.000000 1.557143 2.340063 2.358897 2.388305 0.000000 2.181967 3.247588 2.702786 2.619290 1.012370 0.000000 2.114641 2.431828 3.200290 2.724137 0.991896 1.666323 0.000000 3.627218 4.930367 3.044742 3.228600 4.154265 3.685072 4.976546 0.000000 3.216882 2.800306 4.481673 3.610688 2.640574 3.342096 1.703463 6.424834 0.000000 2.865383 2.088936 4.113085 3.355335 2.751289 3.617280 2.031363 6.325995 0.969478 0.000000 3.420620 4.670885 3.586628 3.437928 2.575164 1.570741 3.152428 3.203443 4.736042 5.099351 0.000000 3.344399 4.696533 3.354416 3.104741 2.953920 2.074251 3.624080 2.287715 5.177788 5.409777 0.989472 0.000000 3.765789 3.397656 5.104603 3.820503 3.304279 3.861164 2.370738 6.749283 0.962582 1.545343 5.095388 5.482229 0.000000 4.200698 5.390694 4.506234 4.044092 3.253766 2.260995 3.616940 3.846373 5.040333 5.538275 0.961324 1.574213 5.269209 0.000000 3.430273 4.757567 3.220292 2.786540 3.798855 3.243683 4.504634 0.963241 5.894525 5.889560 2.683244 1.718350 6.121374 3.198970 0.000000 2.720973 3.962963 2.740250 1.880188 3.352035 3.018105 3.979168 1.535283 5.223814 5.127248 2.928906 2.120806 5.422692 3.504113 0.972335 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:.416,-.7743,-.1839;1.7214,-1.2459,-.1545;-.4267,-1.4493,-1.0276;-.122,-.7024,1.1192;.5251,.6861,-.7131;-.3295,1.2243,-.6431;1.2976,1.1447,-.2928;-3.1911,-.9579,.1502;2.8337,1.2554,.4352;3.0025,.3009,.4198;-1.7703,1.8359,-.5115;-2.319,1.1464,-.0615;2.965,1.5371,1.3462;-1.971,2.6812,-.1001;-2.8498,-.2776,.7405;-1.9996,-.6253,1.0595; 1.9438599 1.0301260 0.8343041 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= 5.69D-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 -630.591069959575 -630.624473259126 -0.033403299551 -630.624650924214 -0.000177665087 -630.624917211817 -0.000266287603 -630.624932464101 -0.000015252284 -630.624933398485 -0.000000934384 -630.624933469228 -0.000000070743 -630.624933479165 -0.000000009937 -630.624933479200 -0.000000000035 -630.624933479242 -0.000000000042 -630.624933479 10 6.286003516609e+02 -2.412053534254e+03 6.956853518024e+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. PT1554.700S Fri Apr 21 09:13:22 2023 -24.65172 -24.65092 -24.64305 -19.18755 -19.17085 -19.15598 -19.14832 -6.86418 -1.20688 -1.16573 -1.16108 -1.08571 -1.05729 -1.04688 -1.03111 -0.61728 -0.59284 -0.57699 -0.56887 -0.55689 -0.53117 -0.50979 -0.50181 -0.45548 -0.44193 -0.43235 -0.42466 -0.41306 -0.40993 -0.39410 -0.39132 -0.37811 -0.37610 -0.36230 -0.35394 -0.34277 -0.02259 -0.00103 0.02401 0.04225 0.05447 0.07270 0.08688 0.10482 0.12273 0.12352 0.12566 0.13260 0.14979 0.15045 0.16001 0.16811 0.17583 0.18135 0.19683 0.20165 0.21413 0.21575 0.23185 0.23304 0.23827 0.25078 0.26308 0.27480 0.27956 0.28824 0.29258 0.29767 0.30631 0.31623 0.33182 0.34481 0.35727 0.37282 0.37709 0.40277 0.41348 0.41947 0.42389 0.43007 0.45068 0.45662 0.47311 0.48259 0.48449 0.49977 0.51128 0.52640 0.53647 0.53967 0.55410 0.59122 0.61401 0.61947 0.63057 0.63471 0.65041 0.67493 0.68559 0.69480 0.71354 0.74928 0.76858 0.78421 0.79504 0.81098 0.82246 0.83594 0.85595 0.88561 0.89935 0.91760 0.92823 0.93434 0.94145 0.96858 0.98614 0.99156 1.00609 1.02343 1.03154 1.05098 1.05279 1.06729 1.08996 1.10412 1.11552 1.12419 1.13267 1.13831 1.16524 1.17831 1.18690 1.21405 1.22067 1.23747 1.25395 1.26660 1.27540 1.28315 1.29311 1.30485 1.31143 1.33168 1.34145 1.35103 1.35589 1.38439 1.40228 1.41454 1.41913 1.42575 1.43756 1.45583 1.46589 1.48632 1.49724 1.50571 1.52740 1.53672 1.57688 1.58057 1.58644 1.60219 1.62211 1.63314 1.64210 1.65803 1.68112 1.68838 1.71921 1.74004 1.78530 1.82140 1.83379 1.85633 1.88456 1.93897 2.00023 2.01969 2.05827 2.10595 2.17500 2.18105 2.20941 2.24292 2.25209 2.31609 2.35906 2.49750 2.52993 2.55619 2.60653 2.67007 2.68079 2.72836 2.73363 2.76331 2.78435 2.79853 2.81636 2.85781 2.95022 2.99881 3.05829 3.09271 3.12983 3.16669 3.22247 3.25369 3.29288 3.30096 3.31179 3.34196 3.35021 3.36174 3.37871 3.41789 3.43371 3.45986 3.48573 3.50993 3.52326 3.53461 3.60940 3.65202 3.65650 3.70164 3.72450 3.76107 3.93116 3.99830 4.00624 4.01838 4.08785 4.12476 4.15556 4.16187 4.18193 4.23572 4.26999 4.31594 4.44775 4.54830 4.60200 4.60604 4.62979 4.64635 4.66648 4.67662 4.68983 4.69992 4.71699 4.72754 4.74760 4.76665 4.77896 4.80312 4.82103 4.83064 4.89386 4.90955 4.93195 4.94902 4.95640 4.97618 5.00124 5.02345 5.04997 5.06370 5.08345 5.11693 5.13745 5.15311 5.16453 5.18137 5.21150 5.22789 5.24792 5.27000 5.29146 5.33185 5.37049 5.37929 5.38767 5.40714 5.44125 5.44392 5.51459 5.53010 5.54627 5.58326 5.59621 5.60602 5.66374 5.69953 5.72622 5.74990 5.76211 5.77663 5.79994 5.88109 6.07141 6.38345 6.42485 6.46830 6.51871 6.53559 6.56818 6.64379 6.64929 6.65051 6.66064 6.67274 6.71107 6.72713 6.75608 6.76648 6.81483 6.87945 6.90690 6.92047 6.92916 6.93850 6.97896 6.98411 6.99588 7.02728 7.06081 7.08062 7.13956 7.18108 7.24880 7.31342 7.34766 7.44001 7.46502 7.49993 7.61132 7.98646 8.01843 14.32494 14.34835 14.35907 14.36190 14.37764 14.41427 14.42131 14.42720 14.44287 14.45811 14.47010 14.56475 14.63933 14.64753 14.65890 14.79144 14.94258 15.02664 15.03768 15.06711 16.02262 19.33537 19.33877 19.35984 19.36446 19.38141 19.39067 19.39780 19.41655 19.44445 19.45811 19.48117 19.52956 19.59282 19.60157 19.61645 49.96554 49.98904 49.99856 50.06382 66.99106 67.06345 67.08267 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 1.116330 -0.424594 -0.329997 -0.404713 -0.987516 0.574733 0.482504 0.237266 -0.549169 0.313197 -0.671450 0.445928 0.229253 0.228456 -0.574994 0.314767 -0.00000 -0.0679 3.5602 2.0557 4.1117 -40.5912 -42.5726 -49.9485 2.2695 6.1345 2.8133 3.7796 1.7981 -5.5777 2.2695 6.1345 2.8133 5.2342 21.1520 6.5105 -17.1528 -3.5054 9.7565 15.2140 3.3026 10.8939 3.9844 -890.6109 -350.7634 -176.2577 16.2958 90.4268 -30.6429 12.0147 17.0474 12.9330 -194.7853 -178.8794 -99.9046 33.1195 3.9271 16.3597 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 21-Apr-2023 0 Single Point 4H2O-BF3/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.6249335 RMSD=2.866e-09 Dipole=-0.5365063,0.9113235,-1.2241077 Quadrupole=0.7575242,1.2295588,-1.987083,-5.272614,-2.6169817,-1.9486377 PG=C01 [X(B1F3H8O4)] 0 -0.0955741197 -0.299100615 0.8190747595 0 -0.8001721921 0.0751202744 1.9552049293 0 0.9689605692 -1.1320918759 1.043696325 0 -0.9631011869 -0.8368985546 -0.1560655425 0 0.4734935795 1.0295218623 0.2397487417 0 0.8823236723 0.9457522482 -0.6826033903 0 -0.2127787069 1.744128298 0.2869216598 0 1.3261557454 -2.5949157556 -1.6026245982 0 -1.5718827674 2.5574435737 0.9139322226 0 -1.7447540743 1.9062258226 1.611010703 0 1.5273678822 0.5686985103 -2.0642605602 0 1.3233527656 -0.3887731916 -2.208070802 0 -2.3965822869 2.6560853362 0.4274084649 0 1.3589424312 1.0290366428 -2.8912216536 0 0.7235223004 -1.9912681688 -2.0501456407 0 -0.0007379154 -1.844983309 -1.4180995142