Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF1 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:.4448,-.7468,-.1173;.1746,-.5998,1.2382;1.6964,-1.2668,-.3231;-.5605,-1.4449,-.7577;.4521,.6701,-.7548;1.1988,1.2047,-.3699;-.4405,1.1675,-.6846;-2.4711,-1.0316,.2033;-1.8208,1.76,-.5145;-2.2805,1.8928,-1.3468;2.5844,1.615,.4565;3.1797,.9141,.1711;-2.3291,1.0685,-.0239;2.3878,1.4087,1.3752;-2.9009,-.3549,.7395;-2.4292,-.4014,1.5758; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5067536/Gau-129115.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5067536/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF1/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/ CONF1 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 13 15 2 3 4 5 6 7 11 9 15 10 13 12 14 15 16 1.3899 1.3709 1.3814 1.5537 0.9958 1.0243 1.6647 1.5117 0.9644 0.96 0.9886 0.9628 0.9619 1.7134 0.9614 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 A19 2 2 2 3 3 4 1 1 6 5 7 7 10 6 6 12 8 8 13 1 1 1 1 1 1 5 5 5 6 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 11 10 13 13 12 14 14 13 16 16 111.3463 111.3555 107.7378 113.7722 106.2575 105.9073 109.5419 114.238 111.4894 161.5165 113.2032 104.5458 106.3064 100.8402 104.5389 104.6753 100.7461 103.3618 105.311 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|estimate D2E/DX2 A20 A21 A22 A23 5 9 5 9 7 13 7 13 9 15 9 15 8 1 8 1 -1 -1 -2 -2 173.6675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.1074 179.1143 182.5585 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 4 4 1 7 1 1 6 6 5 5 7 7 10 10 6 1 1 1 1 1 1 5 5 5 5 5 5 6 6 9 9 9 9 11 5 5 5 5 5 5 6 6 9 9 9 9 11 11 15 15 15 15 12 6 7 6 7 6 7 11 11 10 13 10 13 12 14 8 16 8 16 14 64.2496 -61.631 -55.181 178.9384 -176.4944 57.625 12.0412 139.4793 -113.22 0.9127 123.0136 -122.8537 45.0123 -63.4173 -39.9322 65.6854 77.2312 -177.1513 -108.3226 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|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 232 A 224 A 352 232 458.0905303995 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= 2.61D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Berny optimization. local minimum Step number 30 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00086 0.00245 0.00556 0.00792 0.01040 0.01285 0.02154 0.02688 0.03210 0.03519 0.04544 0.05574 0.06428 0.07406 0.08026 0.08333 0.08814 0.10245 0.11401 0.12261 0.12793 0.14896 0.16247 0.20288 0.21724 0.24665 0.26108 0.28489 0.33853 0.39088 0.43973 0.45567 0.48232 0.49790 0.50310 0.54990 0.55131 0.55324 0.55517 0.56476 1.11239 -5.42269691e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2.62527 2.61976 2.63203 2.94258 1.87552 1.91795 3.22047 2.94548 1.83672 1.81816 1.87094 1.83129 1.81966 3.25160 1.82054 1.95866 1.93911 1.88237 1.98720 1.83590 1.85119 1.90736 1.99146 1.96745 2.70591 2.08609 1.82482 1.86813 1.67298 2.09427 1.85061 1.76981 1.82580 1.97020 2.99680 2.87506 3.12675 3.19281 1.24527 -0.97518 -0.84816 -3.06861 -2.95918 1.10355 0.49666 2.73061 -2.25141 -0.19335 1.86137 -2.36375 0.02584 -1.93447 -0.37077 1.52691 1.80267 -2.58283 -2.15593 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -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 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00003 -0.00001 0.00004 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00003 0.00004 0.00007 0.00001 -0.00033 -0.00001 0.00001 -0.00000 0.00003 0.00001 0.00001 -0.00026 -0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00018 -0.00002 -0.00014 -0.00005 0.00023 -0.00006 0.00000 0.00002 -0.00035 -0.00004 -0.00001 0.00005 0.00036 0.00013 0.00011 -0.00005 0.00009 -0.00063 -0.00027 -0.00061 -0.00024 -0.00063 -0.00026 0.00095 0.00066 -0.00019 -0.00007 0.00021 0.00033 -0.00045 -0.00028 0.00039 0.00056 0.00064 0.00082 0.00038 -0.00009 0.00002 0.00006 0.00003 -0.00002 -0.00006 -0.00002 0.00016 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 0.00000 0.00004 0.00002 0.00003 -0.00004 -0.00000 -0.00005 0.00014 -0.00001 0.00013 -0.00019 0.00014 0.00015 0.00004 0.00036 0.00018 0.00002 -0.00007 -0.00004 -0.00031 -0.00008 -0.00010 -0.00003 -0.00013 0.00014 -0.00014 0.00008 -0.00021 0.00015 -0.00013 0.00037 0.00057 -0.00012 0.00012 -0.00038 -0.00014 -0.00046 -0.00079 -0.00030 -0.00049 -0.00002 -0.00021 -0.00035 -0.00008 -0.00001 0.00009 0.00008 0.00005 -0.00004 -0.00035 0.00015 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00022 0.00000 0.00003 0.00003 0.00001 -0.00003 0.00001 -0.00006 -0.00004 -0.00003 -0.00001 -0.00025 0.00037 0.00009 0.00004 0.00038 -0.00017 -0.00002 -0.00008 0.00001 0.00005 0.00005 0.00001 -0.00007 -0.00004 -0.00049 -0.00041 -0.00053 -0.00045 -0.00047 -0.00040 0.00132 0.00123 -0.00031 0.00005 -0.00018 0.00019 -0.00091 -0.00108 0.00009 0.00007 0.00062 0.00060 0.00003 2.62519 2.61975 2.63211 2.94266 1.87558 1.91791 3.22012 2.94563 1.83673 1.81815 1.87096 1.83129 1.81967 3.25138 1.82055 1.95869 1.93915 1.88237 1.98717 1.83591 1.85113 1.90731 1.99143 1.96744 2.70566 2.08646 1.82491 1.86817 1.67336 2.09410 1.85059 1.76972 1.82582 1.97025 2.99685 2.87506 3.12668 3.19277 1.24478 -0.97559 -0.84868 -3.06906 -2.95966 1.10315 0.49797 2.73184 -2.25172 -0.19329 1.86119 -2.36357 0.02493 -1.93555 -0.37068 1.52699 1.80329 -2.58223 -2.15590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.000749 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.711410e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 6 7 8 9 9 11 11 13 15 2 3 4 5 6 7 11 9 15 10 13 12 14 15 16 1.3892 1.3863 1.3928 1.5571 0.9925 1.0149 1.7042 1.5587 0.9719 0.9621 0.9901 0.9691 0.9629 1.7207 0.9634 -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 A19 2 2 2 3 3 4 1 1 6 5 7 7 10 6 6 12 8 8 13 1 1 1 1 1 1 5 5 5 6 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 11 10 13 13 12 14 14 13 16 16 112.2229 111.103 107.8516 113.8581 105.1893 106.0653 109.2835 114.1022 112.7268 155.0372 119.5244 104.5544 107.0359 95.8545 119.9926 106.0324 101.4025 104.6109 112.8841 -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|-DE/DX = 0.0 A20 A21 A22 5 9 5 7 13 7 9 15 9 8 1 8 -1 -1 -2 171.7042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.7285 179.1496 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 7 1 1 6 6 5 5 7 7 10 10 1 1 1 1 1 1 5 5 5 5 5 5 6 6 9 9 9 9 5 5 5 5 5 5 6 6 9 9 9 9 11 11 15 15 15 15 6 7 6 7 6 7 11 11 10 13 10 13 12 14 8 16 8 16 71.3488 -55.8739 -48.5958 -175.8185 -169.5486 63.2288 28.4564 156.4522 -128.9964 -11.078 106.6486 -135.4331 1.4803 -110.8372 -21.2434 87.4858 103.2853 -147.9855 -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 1 Grimme-D3(BJ) -0.0151477142 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:.4448,-.7468,-.1173;.1746,-.5998,1.2382;1.6964,-1.2668,-.3231;-.5606,-1.4449,-.7577;.4522,.6701,-.7548;1.1989,1.2047,-.3699;-.4405,1.1675,-.6846;-2.4711,-1.0316,.2033;-1.8208,1.76,-.5145;-2.2805,1.8928,-1.3468;2.5845,1.615,.4565;3.1797,.9141,.1711;-2.3291,1.0685,-.0239;2.3878,1.4087,1.3752;-2.9009,-.3549,.7395;-2.4292,-.4014,1.5759; 0.000000 1.389855 0.000000 1.370947 2.279989 0.000000 1.381398 2.288725 2.305333 0.000000 1.553692 2.379376 2.342237 2.344936 0.000000 2.107246 2.625005 2.521483 3.204080 0.995757 0.000000 2.183995 2.682993 3.259273 2.616140 1.024306 1.669735 0.000000 2.947205 2.873557 4.207201 2.178169 3.515529 4.335640 3.122068 0.000000 3.402125 3.552790 4.644251 3.452346 2.532191 3.073712 1.511679 2.954849 0.000000 3.988270 4.350024 5.181431 3.800750 3.051729 3.678860 2.085720 3.315302 0.959974 0.000000 3.238099 3.365018 3.114655 4.552831 2.628076 1.664656 3.263866 5.712005 4.513347 5.195854 0.000000 3.212732 3.529994 2.683417 4.518557 2.890790 2.073894 3.728651 5.976497 5.117745 5.751220 0.962847 0.000000 3.316382 3.262662 4.663510 3.159659 2.903189 3.547531 2.003272 2.117113 0.988572 1.559403 4.967186 5.514506 0.000000 3.263223 2.991745 3.243536 4.624381 2.971383 2.121411 3.507157 5.562084 4.626739 5.425535 0.961941 1.523711 4.931793 0.000000 3.475780 3.125339 4.805848 2.984438 3.811363 4.524481 3.224745 0.964446 2.685512 3.128819 5.835226 6.237606 1.713409 5.611109 0.000000 3.353467 2.633169 4.623435 3.166455 3.857771 4.419066 3.394961 1.510932 3.067820 3.718495 5.518676 5.929946 2.174835 5.149755 0.961363 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:.4297,-.8003,-.1699;.1694,-.6983,1.1915;1.6447,-1.391,-.4029;-.619,-1.4011,-.8389;.5299,.6408,-.7419;1.3099,1.1072,-.3349;-.3284,1.1917,-.6465;-2.4986,-.9084,.1453;-1.667,1.8648,-.4457;-2.1168,2.0654,-1.2697;2.7191,1.3877,.5055;3.2674,.6633,.1867;-2.2196,1.1862,.0141;2.5091,1.1528,1.4143;-2.8834,-.2304,.7131;-2.416,-.3459,1.5452; 1.8784058 1.0607272 0.8471079 -24.64818 -24.64625 -24.64197 -19.18238 -19.18006 -19.16392 -19.15874 -6.86623 -1.20892 -1.16489 -1.16123 -1.08688 -1.06920 -1.05772 -1.04344 -0.61080 -0.59120 -0.58630 -0.57667 -0.56431 -0.53335 -0.51086 -0.50293 -0.46184 -0.44886 -0.43706 -0.42083 -0.41436 -0.41303 -0.39565 -0.38932 -0.37704 -0.37155 -0.36574 -0.36203 -0.34971 -0.02617 -0.00584 0.02184 0.03884 0.06549 0.07435 0.08014 0.10294 0.11650 0.12547 0.13364 0.14124 0.14261 0.14779 0.15313 0.15983 0.17359 0.18791 0.19760 0.20781 0.22805 0.23035 0.23694 0.24028 0.25203 0.26217 0.27300 0.27519 0.28652 0.29138 0.29901 0.31826 0.32553 0.33152 0.34236 0.35688 0.35730 0.38053 0.38466 0.40426 0.42932 0.46425 0.46883 0.47650 0.49210 0.49693 0.50457 0.52227 0.53519 0.54697 0.56900 0.57994 0.59440 0.62911 0.64405 0.74252 0.88889 0.89803 0.91686 0.93759 0.93877 0.95707 0.97524 0.98825 0.99985 1.02946 1.04946 1.07631 1.08288 1.14244 1.20712 1.23366 1.24734 1.25822 1.26720 1.28670 1.29902 1.32105 1.33550 1.35243 1.37213 1.37843 1.39210 1.39489 1.40067 1.42184 1.44931 1.45654 1.46794 1.48465 1.52226 1.53420 1.58025 1.60176 1.61339 1.64872 1.67529 1.67937 1.73717 1.75714 1.85700 1.93707 1.96705 1.97182 1.98577 1.98968 2.02207 2.03749 2.08073 2.12505 2.22897 2.26007 2.29072 2.34319 2.36480 2.38073 2.53810 2.57281 2.60797 2.63359 2.64207 2.72338 2.78269 2.82550 3.06132 3.07724 3.08992 3.10121 3.14247 3.16724 3.22102 3.23784 3.27697 3.28224 3.31007 3.40337 3.58280 3.65754 3.69008 3.77227 3.77443 3.79368 3.79995 3.80890 3.82627 3.83814 3.84162 3.85348 3.86696 3.89023 3.90501 3.97409 3.98950 4.09071 4.27189 4.28800 4.39118 4.63609 4.65641 4.96013 4.98337 4.99180 5.06353 5.31923 5.34381 5.37873 5.43948 5.56103 5.57658 5.62593 5.73548 6.29603 6.31474 6.34027 6.36822 6.42166 6.43908 6.45419 6.58428 6.62222 14.55673 49.83704 49.85749 49.88078 49.93854 66.82636 66.83196 66.85167 1-A. 0.0647 2.6756 0.6539 2.7551 -42.0822 -52.8798 -43.5988 0.1043 5.2752 -3.6421 4.1047 -6.6929 2.5881 0.1043 5.2752 -3.6421 37.2073 -8.8061 7.6279 -15.3240 0.7369 -2.1562 -4.4370 9.3321 -4.0137 9.1117 -912.6787 -461.7504 -162.4286 -34.3189 53.4707 -15.5482 -21.4289 9.3982 -1.1545 -244.1011 -142.2779 -89.7355 -17.7612 15.0717 -4.5089 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:.435,-.6765,.0149;.0934,-.4753,1.3464;1.7315,-1.1459,-.1286;-.5206,-1.4529,-.6362;.4217,.7089,-.6958;1.1974,1.2443,-.385;-.4579,1.2087,-.6133;-2.2437,-1.1054,.1015;-1.8948,1.7791,-.4153;-2.3788,2.119,-1.1742;2.7743,1.4723,.2199;3.0052,.5317,.2511;-2.4169,1.0188,-.0553;2.9034,1.8077,1.1132;-2.9284,-.5325,.4858;-2.8348,-.6469,1.4378; 0.000000 1.389234 0.000000 1.386317 2.304051 0.000000 1.392809 2.294171 2.328898 0.000000 1.557148 2.383480 2.340466 2.359023 0.000000 2.104871 2.678354 2.462484 3.207722 0.992485 0.000000 2.178433 2.642019 3.251478 2.662387 1.014936 1.671360 0.000000 2.714243 2.721989 3.982090 1.906311 3.321453 4.195172 3.009200 0.000000 3.412157 3.484116 4.667743 3.518917 2.567114 3.138338 1.558682 2.951101 0.000000 4.140775 4.381307 5.352300 4.062122 3.171686 3.765278 2.198458 3.470255 0.962128 0.000000 3.183044 3.499968 2.839736 4.488450 2.637442 1.704201 3.348219 5.642671 4.722123 5.377325 0.000000 2.849803 3.269895 2.140292 4.142114 2.757300 2.044586 3.632943 5.500355 5.100040 5.791211 0.969078 0.000000 3.318429 3.240173 4.679765 3.168967 2.926390 3.636349 2.045803 2.136978 0.990058 1.569730 5.218243 5.452542 0.000000 3.670186 3.628024 3.411637 5.041374 3.261702 2.339268 3.825916 6.000235 5.035877 5.764553 0.962925 1.543299 5.503922 0.000000 3.399234 3.142505 4.740068 2.811278 3.763014 4.575765 3.216076 0.971948 2.687638 3.176188 6.050695 6.032831 1.720674 6.315047 0.000000 3.566031 2.934623 4.853160 3.210301 4.122468 4.812218 3.646857 1.531406 3.194118 3.831512 6.118503 6.074720 2.275539 6.249529 0.963390 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:.4022,-.741,-.1221;.0888,-.6837,1.2301;1.6509,-1.2993,-.3478;-.623,-1.341,-.8495;.5071,.7201,-.6501;1.3294,1.1414,-.2876;-.3241,1.2798,-.4887;-2.3034,-.9424,-.0426;-1.7034,1.9431,-.1937;-2.1603,2.4187,-.8942;2.9243,1.1515,.3127;3.071,.1981,.2197;-2.2884,1.1912,.0759;3.0886,1.3566,1.2391;-2.9319,-.3662,.4239;-2.8424,-.6097,1.3517; 2.0447778 1.0282256 0.8200839 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= 2.61D-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 2.54603278e-02 1.05267890e+00 2.57249190e-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 0.000568109 0.000102751 -0.003280241 -0.003319649 0.002963944 0.007478548 0.007539863 -0.000551671 -0.001642932 -0.007671113 -0.002061516 -0.001872614 0.000137076 0.002801407 -0.000463549 -0.001464486 -0.000848797 -0.000690957 0.002893397 -0.002065141 0.000104555 0.002789414 -0.003900569 -0.002719010 0.000656622 0.000997954 0.000548114 -0.002068629 0.001679551 -0.002228307 -0.001018034 0.001645354 -0.001490053 0.002740702 -0.002310278 -0.000900265 -0.001989470 -0.000558868 0.000569437 -0.000030026 0.000001229 0.003702656 -0.001329691 0.002935387 -0.001121153 0.001565914 -0.000830738 0.004005771 0.007671113 0.002701442 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -630.588737030854 -630.588738067033 -0.000001036179 -630.588738064854 0.000000002179 -630.588738081596 -0.000000016743 -630.588738081798 -0.000000000202 -630.588738081820 -0.000000000022 -630.588738082 6 6.287101946770e+02 -2.413400630275e+03 6.962074350669e+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) PT10644.200S Fri Apr 21 08:40:19 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.819964 -0.381140 -0.334648 -0.335319 -0.837132 0.479343 0.529086 0.277679 -0.688934 0.284789 -0.545105 0.289216 0.416475 0.282401 -0.518040 0.261364 -0.00000 -24.65610 -24.65210 -24.64606 -19.18958 -19.17111 -19.15880 -19.15064 -6.87545 -1.21204 -1.17166 -1.16362 -1.08854 -1.05934 -1.05050 -1.03502 -0.61935 -0.59650 -0.57842 -0.57170 -0.55907 -0.53459 -0.51279 -0.50743 -0.45778 -0.44250 -0.43520 -0.42296 -0.41626 -0.41045 -0.40063 -0.39430 -0.37750 -0.37470 -0.36288 -0.35725 -0.34372 -0.02101 -0.00192 0.02395 0.04038 0.06179 0.07620 0.08269 0.10979 0.12048 0.12216 0.14075 0.14546 0.14810 0.15564 0.15755 0.16380 0.17755 0.18765 0.19986 0.20821 0.21997 0.22300 0.23035 0.24002 0.25626 0.25691 0.26308 0.27825 0.28093 0.29422 0.30153 0.32480 0.33389 0.33766 0.34214 0.35264 0.37041 0.37919 0.38579 0.40356 0.42872 0.45596 0.46223 0.47650 0.49284 0.50020 0.51105 0.51162 0.54245 0.55497 0.56686 0.57869 0.59899 0.61927 0.65680 0.73120 0.87725 0.90649 0.92045 0.94276 0.95602 0.96245 0.97838 0.99052 1.00943 1.02503 1.06013 1.06744 1.08289 1.12458 1.21349 1.22258 1.23703 1.25255 1.27015 1.28503 1.30576 1.32938 1.34313 1.35002 1.37402 1.38102 1.38168 1.39844 1.40255 1.42646 1.44483 1.45318 1.46616 1.47774 1.51095 1.54152 1.56570 1.59429 1.61954 1.65943 1.68244 1.70096 1.74087 1.75963 1.86257 1.91928 1.95444 1.96312 1.99319 2.01916 2.02575 2.06062 2.09656 2.17302 2.20687 2.24258 2.26083 2.31008 2.37357 2.38370 2.50833 2.51754 2.56723 2.59864 2.65790 2.69320 2.74448 2.81347 3.06764 3.07404 3.09633 3.11358 3.14193 3.17219 3.22761 3.23864 3.27353 3.28750 3.30086 3.39724 3.61517 3.65899 3.68394 3.74277 3.77084 3.78773 3.79725 3.81645 3.81893 3.82944 3.85502 3.85657 3.86916 3.87857 3.90443 3.96868 3.97952 4.07474 4.25043 4.27209 4.37153 4.63094 4.65130 4.95558 4.96755 4.98781 5.04333 5.31995 5.33490 5.36544 5.41041 5.57884 5.59744 5.62345 5.70290 6.29549 6.30590 6.35254 6.37586 6.41801 6.44666 6.46635 6.57889 6.63027 14.52870 49.83403 49.84845 49.87706 49.92646 66.81664 66.83075 66.84320 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 0.794768 -0.334836 -0.350801 -0.336467 -0.811067 0.484494 0.537832 0.290652 -0.688543 0.286412 -0.561193 0.288587 0.413148 0.280207 -0.554384 0.261189 -0.00000 -1.26640031e-02 1.20191267e+00 5.34293587e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0322 3.0550 1.3580 3.3434 -41.7326 -47.3627 -45.4394 -0.2093 5.0538 -3.0031 3.1123 -2.5178 -0.5945 -0.2093 5.0538 -3.0031 24.3191 5.4648 6.8683 -12.2667 6.5483 22.0070 -2.5805 5.9446 -3.2309 17.6534 -995.5485 -403.5271 -143.6460 -42.3461 50.1888 -14.7950 -24.2086 2.4480 1.9111 -215.7061 -131.9149 -83.5370 -2.9301 30.8441 8.3194 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.5887381 9.028E-9 1.443E-5 2.1660081,-2.3203159,0.1543077,0.750551,3.9211388,-1.6326953 C01 [X(B1F3H8O4)] -0.1270264 1.2543091 0.3752292 -0.000005770 0.000025248 0.000056997 0.000008146 -0.000005548 -0.000032008 0.000008838 -0.000005775 -0.000006433 -0.000012349 -0.000013437 -0.000016642 0.000003460 0.000013756 0.000005487 -0.000011329 0.000021182 0.000015076 0.000017995 -0.000014255 -0.000005847 0.000000163 0.000002129 -0.000000579 -0.000002295 -0.000013772 -0.000011702 -0.000002289 0.000003641 0.000007700 -0.000001820 -0.000030367 -0.000023252 0.000017788 0.000009920 0.000008146 -0.000004504 0.000004138 0.000001797 -0.000012108 -0.000000182 0.000000211 -0.000003218 0.000002516 0.000003878 -0.000000710 0.000000805 -0.000002829 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:.435,-.6765,.0149;.0934,-.4753,1.3464;1.7315,-1.1459,-.1286;-.5206,-1.4529,-.6362;.4217,.7089,-.6958;1.1974,1.2443,-.385;-.4579,1.2087,-.6133;-2.2438,-1.1054,.1015;-1.8948,1.7791,-.4153;-2.3788,2.119,-1.1742;2.7743,1.4723,.2199;3.0052,.5317,.2511;-2.4169,1.0188,-.0553;2.9034,1.8077,1.1132;-2.9284,-.5325,.4858;-2.8348,-.6469,1.4378; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF1 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:.435,-.6765,.0149;.0934,-.4753,1.3464;1.7315,-1.1459,-.1286;-.5206,-1.4529,-.6362;.4217,.7089,-.6958;1.1974,1.2443,-.385;-.4579,1.2087,-.6133;-2.2437,-1.1054,.1015;-1.8948,1.7791,-.4153;-2.3788,2.119,-1.1742;2.7743,1.4723,.2199;3.0052,.5317,.2511;-2.4169,1.0188,-.0553;2.9034,1.8077,1.1132;-2.9284,-.5325,.4858;-2.8348,-.6469,1.4378; Optimization 4H2O-BF3/ CONF1 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/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 6 7 8 9 9 11 11 13 15 2 3 4 5 6 7 11 9 15 10 13 12 14 15 16 1.3892 1.3863 1.3928 1.5571 0.9925 1.0149 1.7042 1.5587 0.9719 0.9621 0.9901 0.9691 0.9629 1.7207 0.9634 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 A19 2 2 2 3 3 4 1 1 6 5 7 7 10 6 6 12 8 8 13 1 1 1 1 1 1 5 5 5 6 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 11 10 13 13 12 14 14 13 16 16 112.2229 111.103 107.8516 113.8581 105.1893 106.0653 109.2835 114.1022 112.7268 155.0372 119.5244 104.5544 107.0359 95.8545 119.9926 106.0324 101.4025 104.6109 112.8841 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|calculate D2E/DX2 analytically A20 A21 A22 A23 5 9 5 9 7 13 7 13 9 15 9 15 8 1 8 1 -1 -1 -2 -2 171.7042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.7285 179.1496 182.9345 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 4 4 1 7 1 1 6 6 5 5 7 7 10 10 6 1 1 1 1 1 1 5 5 5 5 5 5 6 6 9 9 9 9 11 5 5 5 5 5 5 6 6 9 9 9 9 11 11 15 15 15 15 12 6 7 6 7 6 7 11 11 10 13 10 13 12 14 8 16 8 16 14 71.3488 -55.8739 -48.5958 -175.8185 -169.5486 63.2288 28.4564 156.4522 -128.9964 -11.078 106.6486 -135.4331 1.4803 -110.8372 -21.2434 87.4858 103.2853 -147.9855 -123.5256 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|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. 0.00067 0.00079 0.00189 0.00461 0.00600 0.00722 0.00962 0.01470 0.01564 0.01643 0.01898 0.02298 0.02907 0.03049 0.03512 0.03655 0.04269 0.05613 0.05945 0.06752 0.08343 0.09536 0.10174 0.10937 0.11670 0.12243 0.15755 0.18747 0.21940 0.30301 0.31739 0.36772 0.38008 0.41202 0.44673 0.45522 0.49580 0.51173 0.53617 0.53835 0.53981 0.94216 Angle between quadratic step and forces= 69.99 degrees. 1 2 0.00082549 0.00000076 0.00000059 0.00000011 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2.62527 2.61976 2.63203 2.94258 1.87552 1.91795 3.22047 2.94548 1.83672 1.81816 1.87094 1.83129 1.81966 3.25160 1.82054 1.95866 1.93911 1.88237 1.98720 1.83590 1.85119 1.90736 1.99146 1.96745 2.70591 2.08609 1.82482 1.86813 1.67298 2.09427 1.85061 1.76981 1.82580 1.97020 2.99680 2.87506 3.12675 3.19281 1.24527 -0.97518 -0.84816 -3.06861 -2.95918 1.10355 0.49666 2.73061 -2.25141 -0.19335 1.86137 -2.36375 0.02584 -1.93447 -0.37077 1.52691 1.80267 -2.58283 -2.15593 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -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 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00003 -0.00001 0.00004 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00002 0.00014 0.00002 0.00002 -0.00015 -0.00032 0.00041 0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00007 -0.00002 0.00008 0.00004 0.00006 -0.00009 0.00001 -0.00010 0.00018 0.00005 0.00029 -0.00045 0.00075 0.00045 0.00008 0.00088 -0.00099 -0.00005 -0.00030 0.00011 0.00057 -0.00011 -0.00016 -0.00016 0.00011 -0.00037 -0.00094 -0.00050 -0.00107 -0.00035 -0.00092 0.00209 0.00252 -0.00050 0.00040 -0.00091 -0.00002 -0.00148 -0.00167 0.00038 0.00049 0.00153 0.00163 0.00072 -0.00018 0.00002 0.00014 0.00002 0.00002 -0.00015 -0.00032 0.00041 0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00007 -0.00002 0.00008 0.00004 0.00006 -0.00009 0.00001 -0.00010 0.00018 0.00005 0.00029 -0.00045 0.00075 0.00045 0.00008 0.00088 -0.00099 -0.00005 -0.00030 0.00011 0.00057 -0.00011 -0.00016 -0.00016 0.00011 -0.00037 -0.00094 -0.00050 -0.00107 -0.00035 -0.00092 0.00209 0.00252 -0.00050 0.00040 -0.00091 -0.00002 -0.00148 -0.00167 0.00038 0.00049 0.00153 0.00163 0.00072 2.62509 2.61978 2.63217 2.94261 1.87554 1.91780 3.22015 2.94589 1.83673 1.81814 1.87091 1.83127 1.81967 3.25153 1.82053 1.95874 1.93915 1.88243 1.98710 1.83591 1.85109 1.90754 1.99151 1.96774 2.70546 2.08684 1.82527 1.86821 1.67386 2.09328 1.85057 1.76951 1.82591 1.97076 2.99670 2.87490 3.12659 3.19291 1.24490 -0.97613 -0.84866 -3.06968 -2.95953 1.10263 0.49875 2.73313 -2.25191 -0.19295 1.86046 -2.36377 0.02435 -1.93614 -0.37038 1.52740 1.80420 -2.58121 -2.15521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.003157 0.000825 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.213364e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 457.9092886391 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) -0.0150261893 0.000000 1.389234 0.000000 1.386317 2.304051 0.000000 1.392809 2.294171 2.328898 0.000000 1.557148 2.383480 2.340466 2.359023 0.000000 2.104871 2.678354 2.462484 3.207722 0.992485 0.000000 2.178433 2.642019 3.251478 2.662387 1.014936 1.671360 0.000000 2.714243 2.721989 3.982090 1.906311 3.321453 4.195172 3.009200 0.000000 3.412157 3.484116 4.667743 3.518917 2.567114 3.138338 1.558682 2.951101 0.000000 4.140775 4.381307 5.352300 4.062122 3.171686 3.765278 2.198458 3.470255 0.962128 0.000000 3.183044 3.499968 2.839736 4.488450 2.637442 1.704201 3.348219 5.642671 4.722123 5.377325 0.000000 2.849803 3.269895 2.140292 4.142114 2.757300 2.044586 3.632943 5.500355 5.100040 5.791211 0.969078 0.000000 3.318429 3.240173 4.679765 3.168967 2.926390 3.636349 2.045803 2.136978 0.990058 1.569730 5.218243 5.452542 0.000000 3.670186 3.628024 3.411637 5.041374 3.261702 2.339268 3.825916 6.000235 5.035877 5.764553 0.962925 1.543299 5.503922 0.000000 3.399234 3.142505 4.740068 2.811278 3.763014 4.575765 3.216076 0.971948 2.687638 3.176188 6.050695 6.032831 1.720674 6.315047 0.000000 3.566031 2.934623 4.853160 3.210301 4.122468 4.812218 3.646857 1.531406 3.194118 3.831512 6.118503 6.074720 2.275539 6.249529 0.963390 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:.4022,-.741,-.1221;.0888,-.6837,1.2301;1.6509,-1.2993,-.3478;-.623,-1.341,-.8495;.5071,.7201,-.6501;1.3294,1.1414,-.2876;-.3241,1.2798,-.4887;-2.3034,-.9424,-.0426;-1.7034,1.9431,-.1937;-2.1603,2.4187,-.8942;2.9243,1.1515,.3127;3.071,.1981,.2197;-2.2884,1.1912,.0759;3.0886,1.3566,1.2391;-2.9319,-.3662,.4239;-2.8424,-.6097,1.3517; 2.0447778 1.0282256 0.8200839 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= 2.61D-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 -630.588738081817 -630.588738082 1 6.287101919139e+02 -2.413400598114e+03 6.962074056685e+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= 2.29D+01 1.08D+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= 2.04D+00 1.68D-01. 48 vectors produced by pass 2 Test12= 1.33D-14 1.96D-09 XBig12= 3.03D-02 2.27D-02. 48 vectors produced by pass 3 Test12= 1.33D-14 1.96D-09 XBig12= 9.07D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 1.33D-14 1.96D-09 XBig12= 1.89D-07 4.45D-05. 33 vectors produced by pass 5 Test12= 1.33D-14 1.96D-09 XBig12= 1.95D-10 1.53D-06. 5 vectors produced by pass 6 Test12= 1.33D-14 1.96D-09 XBig12= 1.72D-13 4.50D-08. 1 vectors produced by pass 7 Test12= 1.33D-14 1.96D-09 XBig12= 1.37D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 279 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.647 0.002 47.195 0.584 -0.446 42.590 59.331 -0.782 55.567 0.787 0.173 54.727 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3425.300S Fri Apr 21 08:55:13 2023 -24.65610 -24.65210 -24.64606 -19.18958 -19.17111 -19.15881 -19.15064 -6.87545 -1.21204 -1.17166 -1.16362 -1.08854 -1.05934 -1.05050 -1.03502 -0.61935 -0.59650 -0.57842 -0.57170 -0.55907 -0.53459 -0.51279 -0.50743 -0.45779 -0.44250 -0.43520 -0.42296 -0.41626 -0.41045 -0.40063 -0.39430 -0.37750 -0.37470 -0.36288 -0.35725 -0.34372 -0.02101 -0.00192 0.02395 0.04038 0.06179 0.07620 0.08269 0.10979 0.12048 0.12216 0.14075 0.14546 0.14810 0.15564 0.15755 0.16380 0.17755 0.18765 0.19986 0.20821 0.21997 0.22300 0.23035 0.24002 0.25626 0.25691 0.26308 0.27825 0.28093 0.29422 0.30153 0.32480 0.33389 0.33766 0.34214 0.35264 0.37041 0.37919 0.38579 0.40356 0.42872 0.45596 0.46223 0.47650 0.49284 0.50020 0.51105 0.51162 0.54245 0.55497 0.56686 0.57869 0.59899 0.61927 0.65680 0.73120 0.87725 0.90649 0.92045 0.94276 0.95602 0.96245 0.97838 0.99052 1.00943 1.02503 1.06013 1.06744 1.08289 1.12458 1.21349 1.22258 1.23703 1.25255 1.27015 1.28503 1.30576 1.32938 1.34313 1.35002 1.37402 1.38102 1.38168 1.39844 1.40255 1.42646 1.44483 1.45318 1.46616 1.47774 1.51095 1.54152 1.56570 1.59429 1.61954 1.65943 1.68244 1.70096 1.74087 1.75963 1.86257 1.91928 1.95444 1.96312 1.99319 2.01916 2.02575 2.06062 2.09656 2.17302 2.20687 2.24258 2.26083 2.31008 2.37357 2.38370 2.50833 2.51754 2.56723 2.59864 2.65790 2.69320 2.74448 2.81347 3.06764 3.07404 3.09633 3.11358 3.14193 3.17219 3.22761 3.23864 3.27353 3.28750 3.30086 3.39724 3.61517 3.65899 3.68394 3.74277 3.77084 3.78773 3.79725 3.81645 3.81893 3.82944 3.85502 3.85657 3.86916 3.87857 3.90443 3.96868 3.97952 4.07474 4.25043 4.27209 4.37153 4.63094 4.65130 4.95558 4.96755 4.98781 5.04333 5.31995 5.33490 5.36544 5.41041 5.57884 5.59744 5.62345 5.70290 6.29549 6.30590 6.35254 6.37586 6.41801 6.44666 6.46635 6.57889 6.63027 14.52870 49.83403 49.84845 49.87707 49.92646 66.81664 66.83075 66.84320 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 0.794767 -0.334836 -0.350800 -0.336467 -0.811066 0.484494 0.537831 0.290652 -0.688543 0.286412 -0.561193 0.288587 0.413148 0.280207 -0.554383 0.261189 -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 0.794767 -0.334836 -0.350800 -0.336467 0.211259 0.011017 0.007601 -0.002542 -0.00000 -1.26640585e-02 1.20191247e+00 5.34293092e-01 5.46465706e+01 2.31113238e-03 4.71946268e+01 5.83791666e-01 -4.46441801e-01 4.25900931e+01 -0.0012 -0.0010 -0.0008 2.9429 4.8412 6.0533 31.0896 45.4582 69.3192 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 31.0881 45.4499 69.3181 81.9311 123.4013 162.5875 203.7266 216.5746 228.7481 244.2853 275.2472 311.7308 329.8574 362.2314 385.8659 402.3341 483.1233 484.4578 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0.083083 0.191305 15 0.118392e+01 0.073324 0.168835 16 0.116752e+01 0.067264 0.154882 17 0.110762e+01 0.044389 0.102210 18 0.110685e+01 0.044089 0.101519 19 0.110067e+01 0.041658 0.095921 20 0.107859e+01 0.032858 0.075659 21 0.107154e+01 0.030007 0.069094 0.100000e+01 0.000000 0.000000 0.651424e+08 7.813864 17.992086 0.660955e+06 5.820172 13.401440 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0322 3.0550 1.3580 3.3434 -41.7326 -47.3627 -45.4394 -0.2093 5.0538 -3.0031 3.1123 -2.5178 -0.5945 -0.2093 5.0538 -3.0031 24.3191 5.4648 6.8683 -12.2667 6.5483 22.0070 -2.5805 5.9446 -3.2309 17.6534 -995.5484 -403.5271 -143.6460 -42.3461 50.1889 -14.7950 -24.2086 2.4481 1.9111 -215.7061 -131.9149 -83.5370 -2.9301 30.8441 8.3194 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.5887381 2.765E-9 1.442E-5 0.1136534 0.127004 -630.4617341 -630.4607899 -630.5150596 2.1660112,-2.3203186,0.1543075,0.7505494,3.9211398,-1.6326955 C01 [X(B1F3H8O4)] -0.1270264 1.2543089 0.3752288 1.9990617 0.0491185 -0.0190921 0.0348587 1.8851856 -0.0100443 0.0257831 -0.0705145 1.7294134 -0.5649043 -0.0126228 0.1233234 0.0053098 -0.495789 -0.0388632 0.1186896 0.0132285 -0.9679598 -1.0581072 0.1537551 0.047157 0.1644314 -0.612974 -0.0276961 0.0333864 -0.0160422 -0.4410831 -0.9091842 -0.2115657 -0.1171475 -0.2285172 -0.6730624 -0.1484854 -0.134573 -0.1595932 -0.5594896 -1.2665661 0.0882839 -0.1033867 0.0697101 -0.9850347 0.176572 -0.0955725 0.2010155 -0.597036 0.920675 0.2422858 0.1835386 0.2423311 0.3266465 0.0519816 0.2308185 0.0556366 0.3712353 1.197833 -0.3991396 0.0187036 -0.4225191 0.4154879 -0.024346 -0.039427 -0.0006548 0.2823915 0.5398015 0.0125747 -0.0766877 -0.009439 0.3166125 0.0397266 -0.1309653 0.0567579 0.299042 -0.9156898 0.0543982 0.1416502 0.1059199 -0.909366 0.1236304 0.1619642 0.0953597 -0.5426702 0.2382735 0.0012459 -0.0549301 -0.041366 0.3417009 -0.0058618 -0.0244153 0.0204493 0.272836 -0.9285981 -0.1539265 -0.0415088 -0.1468237 -0.5890892 -0.0596034 -0.0792003 -0.067423 -0.4396244 0.4270983 0.0703067 -0.0186039 0.1014352 0.3649598 0.0375711 -0.0149697 0.0503726 0.2647078 0.3501074 0.1760715 -0.1206821 0.1875384 0.7791219 -0.2272558 -0.145365 -0.230477 0.3756715 0.3399896 0.0222544 -0.0224511 0.045557 0.3331808 0.0309992 -0.0196098 -0.0054123 0.2204456 -0.7139744 -0.13543 0.1389866 -0.1493548 -0.784689 0.0441883 0.1545415 0.0462637 -0.514637 0.344184 0.04239 -0.0788694 0.040928 0.2871085 0.037487 -0.0410853 0.0110333 0.2467571 54.5632053|0.7577727|47.0796887|0.7463107|-0.9557799|42.7883965 -0.000005743 0.000025246 0.000056954 0.000008136 -0.000005543 -0.000031973 0.000008828 -0.000005766 -0.000006430 -0.000012348 -0.000013440 -0.000016649 0.000003481 0.000013786 0.000005520 -0.000011376 0.000021154 0.000015057 0.000018026 -0.000014279 -0.000005853 0.000000145 0.000002142 -0.000000559 -0.000002278 -0.000013692 -0.000011710 -0.000002288 0.000003648 0.000007685 -0.000001810 -0.000030362 -0.000023287 0.000017785 0.000009899 0.000008141 -0.000004535 0.000004057 0.000001824 -0.000012109 -0.000000168 0.000000251 -0.000003196 0.000002515 0.000003908 -0.000000717 0.000000804 -0.000002878 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:.435,-.6765,.0149;.0934,-.4753,1.3464;1.7315,-1.1459,-.1286;-.5206,-1.4529,-.6362;.4217,.7089,-.6958;1.1974,1.2443,-.385;-.4579,1.2087,-.6133;-2.2438,-1.1054,.1015;-1.8948,1.7791,-.4153;-2.3788,2.119,-1.1742;2.7743,1.4723,.2199;3.0052,.5317,.2511;-2.4169,1.0188,-.0553;2.9034,1.8077,1.1132;-2.9284,-.5325,.4858;-2.8348,-.6469,1.4378; 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:.435,-.6765,.0149;.0934,-.4753,1.3464;1.7315,-1.1459,-.1286;-.5206,-1.4529,-.6362;.4217,.7089,-.6958;1.1974,1.2443,-.385;-.4579,1.2087,-.6133;-2.2437,-1.1054,.1015;-1.8948,1.7791,-.4153;-2.3788,2.119,-1.1742;2.7743,1.4723,.2199;3.0052,.5317,.2511;-2.4169,1.0188,-.0553;2.9034,1.8077,1.1132;-2.9284,-.5325,.4858;-2.8348,-.6469,1.4378; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF1 #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/ CONF1 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 36 457.9092886391 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) -0.0150261893 0.000000 1.389234 0.000000 1.386317 2.304051 0.000000 1.392809 2.294171 2.328898 0.000000 1.557148 2.383480 2.340466 2.359023 0.000000 2.104871 2.678354 2.462484 3.207722 0.992485 0.000000 2.178433 2.642019 3.251478 2.662387 1.014936 1.671360 0.000000 2.714243 2.721989 3.982090 1.906311 3.321453 4.195172 3.009200 0.000000 3.412157 3.484116 4.667743 3.518917 2.567114 3.138338 1.558682 2.951101 0.000000 4.140775 4.381307 5.352300 4.062122 3.171686 3.765278 2.198458 3.470255 0.962128 0.000000 3.183044 3.499968 2.839736 4.488450 2.637442 1.704201 3.348219 5.642671 4.722123 5.377325 0.000000 2.849803 3.269895 2.140292 4.142114 2.757300 2.044586 3.632943 5.500355 5.100040 5.791211 0.969078 0.000000 3.318429 3.240173 4.679765 3.168967 2.926390 3.636349 2.045803 2.136978 0.990058 1.569730 5.218243 5.452542 0.000000 3.670186 3.628024 3.411637 5.041374 3.261702 2.339268 3.825916 6.000235 5.035877 5.764553 0.962925 1.543299 5.503922 0.000000 3.399234 3.142505 4.740068 2.811278 3.763014 4.575765 3.216076 0.971948 2.687638 3.176188 6.050695 6.032831 1.720674 6.315047 0.000000 3.566031 2.934623 4.853160 3.210301 4.122468 4.812218 3.646857 1.531406 3.194118 3.831512 6.118503 6.074720 2.275539 6.249529 0.963390 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:.4022,-.741,-.1221;.0888,-.6837,1.2301;1.6509,-1.2993,-.3478;-.623,-1.341,-.8495;.5071,.7201,-.6501;1.3294,1.1414,-.2876;-.3241,1.2798,-.4887;-2.3034,-.9424,-.0426;-1.7034,1.9431,-.1937;-2.1603,2.4187,-.8942;2.9243,1.1515,.3127;3.071,.1981,.2197;-2.2884,1.1912,.0759;3.0886,1.3566,1.2391;-2.9319,-.3662,.4239;-2.8424,-.6097,1.3517; 2.0447778 1.0282256 0.8200839 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= 2.61D-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 -630.588738081825 -630.588738082 1 6.287101956825e+02 -2.413400600394e+03 6.962074041802e+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. PT64.700S Fri Apr 21 08:55:30 2023 -24.65610 -24.65210 -24.64606 -19.18958 -19.17111 -19.15880 -19.15064 -6.87545 -1.21204 -1.17166 -1.16362 -1.08854 -1.05934 -1.05050 -1.03502 -0.61935 -0.59650 -0.57842 -0.57170 -0.55907 -0.53459 -0.51279 -0.50743 -0.45778 -0.44250 -0.43520 -0.42296 -0.41626 -0.41045 -0.40063 -0.39430 -0.37750 -0.37470 -0.36288 -0.35725 -0.34372 -0.02101 -0.00192 0.02395 0.04038 0.06179 0.07620 0.08269 0.10979 0.12048 0.12216 0.14075 0.14546 0.14810 0.15564 0.15755 0.16380 0.17755 0.18765 0.19986 0.20821 0.21997 0.22300 0.23035 0.24002 0.25626 0.25691 0.26308 0.27825 0.28093 0.29422 0.30153 0.32480 0.33389 0.33766 0.34214 0.35264 0.37041 0.37919 0.38579 0.40356 0.42872 0.45596 0.46223 0.47650 0.49284 0.50020 0.51105 0.51162 0.54245 0.55497 0.56686 0.57869 0.59899 0.61927 0.65680 0.73120 0.87725 0.90649 0.92045 0.94276 0.95602 0.96245 0.97838 0.99052 1.00943 1.02503 1.06013 1.06744 1.08289 1.12458 1.21349 1.22258 1.23703 1.25255 1.27015 1.28503 1.30576 1.32938 1.34313 1.35002 1.37402 1.38102 1.38168 1.39844 1.40255 1.42646 1.44483 1.45318 1.46616 1.47774 1.51095 1.54152 1.56570 1.59429 1.61954 1.65943 1.68244 1.70096 1.74087 1.75963 1.86257 1.91928 1.95444 1.96312 1.99319 2.01916 2.02575 2.06062 2.09656 2.17302 2.20687 2.24258 2.26083 2.31008 2.37357 2.38370 2.50833 2.51754 2.56723 2.59864 2.65790 2.69320 2.74448 2.81347 3.06764 3.07404 3.09633 3.11358 3.14193 3.17219 3.22761 3.23864 3.27353 3.28750 3.30086 3.39724 3.61517 3.65899 3.68394 3.74277 3.77084 3.78773 3.79725 3.81645 3.81893 3.82944 3.85502 3.85657 3.86916 3.87857 3.90443 3.96868 3.97952 4.07474 4.25043 4.27209 4.37153 4.63094 4.65130 4.95558 4.96755 4.98781 5.04333 5.31995 5.33490 5.36544 5.41041 5.57884 5.59744 5.62345 5.70290 6.29549 6.30590 6.35254 6.37586 6.41801 6.44666 6.46635 6.57889 6.63027 14.52870 49.83403 49.84845 49.87706 49.92646 66.81664 66.83075 66.84320 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 0.794768 -0.334836 -0.350801 -0.336467 -0.811067 0.484494 0.537832 0.290652 -0.688542 0.286412 -0.561193 0.288587 0.413148 0.280207 -0.554384 0.261189 0.00000 -0.0322 3.0550 1.3580 3.3434 -41.7326 -47.3627 -45.4394 -0.2093 5.0538 -3.0031 3.1123 -2.5178 -0.5945 -0.2093 5.0538 -3.0031 24.3191 5.4648 6.8683 -12.2667 6.5483 22.0070 -2.5805 5.9446 -3.2309 17.6534 -995.5485 -403.5271 -143.6460 -42.3460 50.1888 -14.7950 -24.2086 2.4480 1.9111 -215.7061 -131.9149 -83.5370 -2.9301 30.8441 8.3194 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.5887381 RMSD=3.752e-09 Dipole=-0.127026,1.2543095,0.3752295 Quadrupole=2.1660061,-2.3203144,0.1543083,0.7505511,3.9211373,-1.6326961 PG=C01 [X(B1F3H8O4)] 0 0.4349866614 -0.6764665301 0.0149354575 0 0.0934130141 -0.4753355417 1.3464173543 0 1.7314801559 -1.1459049203 -0.1286164189 0 -0.5206152776 -1.4528851614 -0.6361527954 0 0.4216729026 0.7089479061 -0.6958104307 0 1.1974477583 1.2442684974 -0.3849541434 0 -0.4578560851 1.2086639209 -0.6133053608 0 -2.2437504046 -1.1054146483 0.1014715933 0 -1.8948393705 1.779065219 -0.4152846247 0 -2.3787509125 2.1190446997 -1.1741879831 0 2.7743103493 1.472334165 0.2198519776 0 3.005194463 0.5316816489 0.2511294611 0 -2.4168977028 1.0187620541 -0.0552713916 0 2.9033823469 1.8076983112 1.1132135927 0 -2.9284005391 -0.532482067 0.4857709499 0 -2.8347677437 -0.6468742804 1.4377515687 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:.435,-.6765,.0149;.0934,-.4753,1.3464;1.7315,-1.1459,-.1286;-.5206,-1.4529,-.6362;.4217,.7089,-.6958;1.1974,1.2443,-.385;-.4579,1.2087,-.6133;-2.2437,-1.1054,.1015;-1.8948,1.7791,-.4153;-2.3788,2.119,-1.1742;2.7743,1.4723,.2199;3.0052,.5317,.2511;-2.4169,1.0188,-.0553;2.9034,1.8077,1.1132;-2.9284,-.5325,.4858;-2.8348,-.6469,1.4378; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF1 #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/ CONF1 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 36 457.9092886391 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) -0.0150261893 0.000000 1.389234 0.000000 1.386317 2.304051 0.000000 1.392809 2.294171 2.328898 0.000000 1.557148 2.383480 2.340466 2.359023 0.000000 2.104871 2.678354 2.462484 3.207722 0.992485 0.000000 2.178433 2.642019 3.251478 2.662387 1.014936 1.671360 0.000000 2.714243 2.721989 3.982090 1.906311 3.321453 4.195172 3.009200 0.000000 3.412157 3.484116 4.667743 3.518917 2.567114 3.138338 1.558682 2.951101 0.000000 4.140775 4.381307 5.352300 4.062122 3.171686 3.765278 2.198458 3.470255 0.962128 0.000000 3.183044 3.499968 2.839736 4.488450 2.637442 1.704201 3.348219 5.642671 4.722123 5.377325 0.000000 2.849803 3.269895 2.140292 4.142114 2.757300 2.044586 3.632943 5.500355 5.100040 5.791211 0.969078 0.000000 3.318429 3.240173 4.679765 3.168967 2.926390 3.636349 2.045803 2.136978 0.990058 1.569730 5.218243 5.452542 0.000000 3.670186 3.628024 3.411637 5.041374 3.261702 2.339268 3.825916 6.000235 5.035877 5.764553 0.962925 1.543299 5.503922 0.000000 3.399234 3.142505 4.740068 2.811278 3.763014 4.575765 3.216076 0.971948 2.687638 3.176188 6.050695 6.032831 1.720674 6.315047 0.000000 3.566031 2.934623 4.853160 3.210301 4.122468 4.812218 3.646857 1.531406 3.194118 3.831512 6.118503 6.074720 2.275539 6.249529 0.963390 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:.4022,-.741,-.1221;.0888,-.6837,1.2301;1.6509,-1.2993,-.3478;-.623,-1.341,-.8495;.5071,.7201,-.6501;1.3294,1.1414,-.2876;-.3241,1.2798,-.4887;-2.3034,-.9424,-.0426;-1.7034,1.9431,-.1937;-2.1603,2.4187,-.8942;2.9243,1.1515,.3127;3.071,.1981,.2197;-2.2884,1.1912,.0759;3.0886,1.3566,1.2391;-2.9319,-.3662,.4239;-2.8424,-.6097,1.3517; 2.0447778 1.0282256 0.8200839 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= 2.61D-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 -630.588738081825 -630.588738082 1 6.287101956825e+02 -2.413400600394e+03 6.962074041802e+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 7.9286 156.38 0.0614 0.000 36 37 0.60429 36 38 0.34253 -630.297367847 2 Singlet-A 8.1195 152.70 0.0945 0.000 34 37 -0.39077 34 38 0.23772 35 37 0.51397 3 Singlet-A 8.2580 150.14 0.0237 0.000 34 37 0.47234 35 37 0.37460 35 38 0.31443 35 39 -0.10557 4 Singlet-A 8.5508 145.00 0.0090 0.000 36 37 -0.36241 36 38 0.57943 36 39 0.12617 5 Singlet-A 8.7031 142.46 0.0117 0.000 33 37 0.61797 34 37 -0.22400 35 38 0.19746 6 Singlet-A 8.8709 139.77 0.0009 0.000 32 37 0.65523 33 37 -0.17648 35 38 0.13727 7 Singlet-A 8.8912 139.45 0.0071 0.000 32 37 -0.18827 33 37 -0.20250 34 37 -0.14289 34 38 0.21570 35 37 -0.25180 35 38 0.46904 36 39 -0.21279 8 Singlet-A 9.0661 136.76 0.0035 0.000 35 38 0.26991 36 38 -0.16471 36 39 0.60084 9 Singlet-A 9.0983 136.27 0.0020 0.000 32 37 0.10946 33 37 0.15184 34 37 0.17583 34 38 0.60731 35 37 -0.12048 35 38 -0.11719 36 39 0.12682 10 Singlet-A 9.3269 132.93 0.0045 0.000 29 38 -0.10617 31 37 0.65712 32 38 -0.12191 11 Singlet-A 9.3601 132.46 0.0013 0.000 33 38 0.67092 35 39 -0.11389 12 Singlet-A 9.4353 131.40 0.0066 0.000 30 37 0.11061 33 38 0.13952 34 39 0.18631 35 38 0.14309 35 39 0.60403 35 41 0.10834 13 Singlet-A 9.4437 131.29 0.0061 0.000 30 37 -0.32500 31 37 0.13621 32 38 0.58908 35 39 0.10802 14 Singlet-A 9.5405 129.96 0.0032 0.000 30 37 0.59866 32 38 0.34455 15 Singlet-A 9.6666 128.26 0.0267 0.000 29 37 0.55778 31 38 -0.35451 33 39 -0.10256 16 Singlet-A 9.7731 126.86 0.0021 0.000 36 40 0.67568 36 43 -0.12625 17 Singlet-A 9.8347 126.07 0.0137 0.000 27 37 0.11041 28 37 -0.18529 31 38 0.14982 33 39 -0.19746 34 39 0.56888 35 39 -0.15886 18 Singlet-A 9.9295 124.86 0.0551 0.000 28 37 0.55130 29 37 -0.13697 31 38 -0.21220 33 39 0.13008 34 39 0.26898 35 39 -0.12110 19 Singlet-A 9.9798 124.23 0.0121 0.000 27 37 -0.27346 29 37 0.25080 30 38 -0.35243 31 38 0.42086 20 Singlet-A 10.0548 123.31 0.0035 0.000 27 37 0.13821 28 37 0.28884 29 37 0.21094 30 38 0.30319 31 38 0.29198 32 39 -0.14590 33 39 -0.17621 34 40 -0.23528 35 40 0.15815 PT3622.100S Fri Apr 21 09:10:38 2023 -24.65610 -24.65210 -24.64606 -19.18958 -19.17111 -19.15880 -19.15064 -6.87545 -1.21204 -1.17166 -1.16362 -1.08854 -1.05934 -1.05050 -1.03502 -0.61935 -0.59650 -0.57842 -0.57170 -0.55907 -0.53459 -0.51279 -0.50743 -0.45778 -0.44250 -0.43520 -0.42296 -0.41626 -0.41045 -0.40063 -0.39430 -0.37750 -0.37470 -0.36288 -0.35725 -0.34372 -0.02101 -0.00192 0.02395 0.04038 0.06179 0.07620 0.08269 0.10979 0.12048 0.12216 0.14075 0.14546 0.14810 0.15564 0.15755 0.16380 0.17755 0.18765 0.19986 0.20821 0.21997 0.22300 0.23035 0.24002 0.25626 0.25691 0.26308 0.27825 0.28093 0.29422 0.30153 0.32480 0.33389 0.33766 0.34214 0.35264 0.37041 0.37919 0.38579 0.40356 0.42872 0.45596 0.46223 0.47650 0.49284 0.50020 0.51105 0.51162 0.54245 0.55497 0.56686 0.57869 0.59899 0.61927 0.65680 0.73120 0.87725 0.90649 0.92045 0.94276 0.95602 0.96245 0.97838 0.99052 1.00943 1.02503 1.06013 1.06744 1.08289 1.12458 1.21349 1.22258 1.23703 1.25255 1.27015 1.28503 1.30576 1.32938 1.34313 1.35002 1.37402 1.38102 1.38168 1.39844 1.40255 1.42646 1.44483 1.45318 1.46616 1.47774 1.51095 1.54152 1.56570 1.59429 1.61954 1.65943 1.68244 1.70096 1.74087 1.75963 1.86257 1.91928 1.95444 1.96312 1.99319 2.01916 2.02575 2.06062 2.09656 2.17302 2.20687 2.24258 2.26083 2.31008 2.37357 2.38370 2.50833 2.51754 2.56723 2.59864 2.65790 2.69320 2.74448 2.81347 3.06764 3.07404 3.09633 3.11358 3.14193 3.17219 3.22761 3.23864 3.27353 3.28750 3.30086 3.39724 3.61517 3.65899 3.68394 3.74277 3.77084 3.78773 3.79725 3.81645 3.81893 3.82944 3.85502 3.85657 3.86916 3.87857 3.90443 3.96868 3.97952 4.07474 4.25043 4.27209 4.37153 4.63094 4.65130 4.95558 4.96755 4.98781 5.04333 5.31995 5.33490 5.36544 5.41041 5.57884 5.59744 5.62345 5.70290 6.29549 6.30590 6.35254 6.37586 6.41801 6.44666 6.46635 6.57889 6.63027 14.52870 49.83403 49.84845 49.87706 49.92646 66.81664 66.83075 66.84320 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 0.794768 -0.334836 -0.350801 -0.336467 -0.811067 0.484494 0.537832 0.290652 -0.688542 0.286412 -0.561193 0.288587 0.413148 0.280207 -0.554384 0.261189 0.00000 -0.0322 3.0550 1.3580 3.3434 -41.7326 -47.3627 -45.4394 -0.2093 5.0538 -3.0031 3.1123 -2.5178 -0.5945 -0.2093 5.0538 -3.0031 24.3191 5.4648 6.8683 -12.2667 6.5483 22.0070 -2.5805 5.9446 -3.2309 17.6534 -995.5485 -403.5271 -143.6460 -42.3460 50.1888 -14.7950 -24.2086 2.4480 1.9111 -215.7061 -131.9149 -83.5370 -2.9301 30.8441 8.3194 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF1gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.5887381 RMSD=3.752e-09 PG=C01 [X(B1F3H8O4)] 0 0.4349866614 -0.6764665301 0.0149354575 0 0.0934130141 -0.4753355417 1.3464173543 0 1.7314801559 -1.1459049203 -0.1286164189 0 -0.5206152776 -1.4528851614 -0.6361527954 0 0.4216729026 0.7089479061 -0.6958104307 0 1.1974477583 1.2442684974 -0.3849541434 0 -0.4578560851 1.2086639209 -0.6133053608 0 -2.2437504046 -1.1054146483 0.1014715933 0 -1.8948393705 1.779065219 -0.4152846247 0 -2.3787509125 2.1190446997 -1.1741879831 0 2.7743103493 1.472334165 0.2198519776 0 3.005194463 0.5316816489 0.2511294611 0 -2.4168977028 1.0187620541 -0.0552713916 0 2.9033823469 1.8076983112 1.1132135927 0 -2.9284005391 -0.532482067 0.4857709499 0 -2.8347677437 -0.6468742804 1.4377515687 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:.435,-.6765,.0149;.0934,-.4753,1.3464;1.7315,-1.1459,-.1286;-.5206,-1.4529,-.6362;.4217,.7089,-.6958;1.1974,1.2443,-.385;-.4579,1.2087,-.6133;-2.2437,-1.1054,.1015;-1.8948,1.7791,-.4153;-2.3788,2.119,-1.1742;2.7743,1.4723,.2199;3.0052,.5317,.2511;-2.4169,1.0188,-.0553;2.9034,1.8077,1.1132;-2.9284,-.5325,.4858;-2.8348,-.6469,1.4378; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF1 #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/ CONF1 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 36 457.9092886391 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) -0.0150261893 0.000000 1.389234 0.000000 1.386317 2.304051 0.000000 1.392809 2.294171 2.328898 0.000000 1.557148 2.383480 2.340466 2.359023 0.000000 2.104871 2.678354 2.462484 3.207722 0.992485 0.000000 2.178433 2.642019 3.251478 2.662387 1.014936 1.671360 0.000000 2.714243 2.721989 3.982090 1.906311 3.321453 4.195172 3.009200 0.000000 3.412157 3.484116 4.667743 3.518917 2.567114 3.138338 1.558682 2.951101 0.000000 4.140775 4.381307 5.352300 4.062122 3.171686 3.765278 2.198458 3.470255 0.962128 0.000000 3.183044 3.499968 2.839736 4.488450 2.637442 1.704201 3.348219 5.642671 4.722123 5.377325 0.000000 2.849803 3.269895 2.140292 4.142114 2.757300 2.044586 3.632943 5.500355 5.100040 5.791211 0.969078 0.000000 3.318429 3.240173 4.679765 3.168967 2.926390 3.636349 2.045803 2.136978 0.990058 1.569730 5.218243 5.452542 0.000000 3.670186 3.628024 3.411637 5.041374 3.261702 2.339268 3.825916 6.000235 5.035877 5.764553 0.962925 1.543299 5.503922 0.000000 3.399234 3.142505 4.740068 2.811278 3.763014 4.575765 3.216076 0.971948 2.687638 3.176188 6.050695 6.032831 1.720674 6.315047 0.000000 3.566031 2.934623 4.853160 3.210301 4.122468 4.812218 3.646857 1.531406 3.194118 3.831512 6.118503 6.074720 2.275539 6.249529 0.963390 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:.4022,-.741,-.1221;.0888,-.6837,1.2301;1.6509,-1.2993,-.3478;-.623,-1.341,-.8495;.5071,.7201,-.6501;1.3294,1.1414,-.2876;-.3241,1.2798,-.4887;-2.3034,-.9424,-.0426;-1.7034,1.9431,-.1937;-2.1603,2.4187,-.8942;2.9243,1.1515,.3127;3.071,.1981,.2197;-2.2884,1.1912,.0759;3.0886,1.3566,1.2391;-2.9319,-.3662,.4239;-2.8424,-.6097,1.3517; 2.0447778 1.0282256 0.8200839 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= 5.44D-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 -630.591895268980 -630.625365328712 -0.033470059731 -630.625543167927 -0.000177839215 -630.625813498616 -0.000270330689 -630.625828839355 -0.000015340738 -630.625829800468 -0.000000961113 -630.625829872493 -0.000000072025 -630.625829882904 -0.000000010411 -630.625829882934 -0.000000000030 -630.625829882994 -0.000000000060 -630.625829883 10 6.286004146003e+02 -2.413574992255e+03 6.964544853224e+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. PT1549.100S Fri Apr 21 09:17:06 2023 -24.65328 -24.64943 -24.64211 -19.18619 -19.16974 -19.15747 -19.14911 -6.86358 -1.20674 -1.16732 -1.15859 -1.08471 -1.05640 -1.04767 -1.03215 -0.61543 -0.59189 -0.57544 -0.56889 -0.55607 -0.53017 -0.50845 -0.50347 -0.45626 -0.44133 -0.43369 -0.42037 -0.41443 -0.40882 -0.39888 -0.39272 -0.37556 -0.37297 -0.36193 -0.35640 -0.34292 -0.02058 -0.00204 0.02310 0.03969 0.06055 0.07542 0.08127 0.10732 0.11699 0.12088 0.13883 0.14234 0.14494 0.15209 0.15400 0.16129 0.17625 0.18354 0.19629 0.20135 0.21498 0.22013 0.22638 0.23227 0.24162 0.24971 0.25465 0.27243 0.27478 0.28920 0.29405 0.30132 0.32075 0.32334 0.33132 0.34710 0.36120 0.36356 0.37509 0.39516 0.40413 0.41640 0.42210 0.44634 0.45470 0.45717 0.46510 0.48657 0.49107 0.49549 0.51383 0.52537 0.53713 0.55072 0.56081 0.57722 0.60074 0.62349 0.63040 0.64620 0.65091 0.65591 0.69240 0.70523 0.71639 0.74847 0.75498 0.78810 0.80213 0.81453 0.83020 0.83653 0.85249 0.87433 0.88827 0.91383 0.92424 0.93902 0.95574 0.97639 0.97987 0.99619 1.00469 1.02072 1.03509 1.03773 1.06135 1.08034 1.08173 1.09729 1.11660 1.11858 1.12635 1.15236 1.16132 1.17322 1.18262 1.19822 1.22277 1.23032 1.25438 1.27094 1.27595 1.28748 1.30669 1.31754 1.32379 1.33368 1.34304 1.35368 1.35708 1.38524 1.39271 1.40744 1.42178 1.42921 1.44779 1.45139 1.48066 1.48725 1.50023 1.52261 1.53955 1.55374 1.56985 1.58103 1.58928 1.61301 1.61920 1.63668 1.64822 1.66081 1.68176 1.70962 1.72422 1.75142 1.77383 1.82247 1.82749 1.84259 1.88542 1.93985 2.00864 2.01943 2.06942 2.10755 2.16285 2.16799 2.18969 2.24870 2.26643 2.30420 2.36858 2.49367 2.54038 2.55244 2.61848 2.66264 2.71105 2.72051 2.74310 2.76173 2.77623 2.78469 2.82383 2.86860 2.95067 2.99592 3.08193 3.09324 3.12556 3.17375 3.21556 3.24477 3.28351 3.31877 3.32274 3.33839 3.35238 3.36570 3.38078 3.40502 3.43297 3.45696 3.48967 3.50852 3.52187 3.54283 3.62029 3.64963 3.67085 3.69647 3.72945 3.76136 3.91842 4.00065 4.00942 4.01867 4.09294 4.13745 4.16905 4.17491 4.20714 4.22995 4.26201 4.31130 4.42360 4.54624 4.59559 4.60475 4.62808 4.64176 4.66145 4.67790 4.69982 4.71412 4.72412 4.73011 4.75232 4.76502 4.77263 4.79230 4.81731 4.81887 4.87946 4.91055 4.93183 4.95208 4.96373 4.97163 5.00960 5.02861 5.05057 5.06370 5.08737 5.10776 5.12924 5.14626 5.16847 5.17414 5.21810 5.22932 5.24622 5.27087 5.29603 5.33750 5.37034 5.37393 5.39570 5.40241 5.43176 5.44861 5.50831 5.54227 5.56954 5.57696 5.58796 5.61383 5.66998 5.70056 5.72074 5.73952 5.75795 5.78191 5.80504 5.86925 6.07303 6.38188 6.44507 6.46615 6.51097 6.54821 6.54942 6.64467 6.64833 6.65286 6.65445 6.67189 6.71257 6.72963 6.74762 6.76385 6.80841 6.87892 6.91247 6.91722 6.93004 6.93550 6.97188 6.98714 6.99164 7.02600 7.06892 7.07805 7.15095 7.18328 7.24667 7.31853 7.34286 7.44817 7.45422 7.49648 7.61699 7.99173 8.01737 14.33365 14.35597 14.36252 14.36409 14.38013 14.40124 14.42035 14.42417 14.44089 14.46345 14.47344 14.55965 14.64530 14.64666 14.65615 14.79475 14.94078 15.02089 15.03787 15.06890 16.02849 19.33320 19.33818 19.36114 19.36786 19.38009 19.39073 19.40698 19.41388 19.43980 19.45489 19.47395 19.53229 19.59333 19.60406 19.61347 49.96442 49.99158 49.99649 50.06699 66.99614 67.07048 67.07715 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 1.120712 -0.374585 -0.435226 -0.360439 -0.969843 0.469532 0.582286 0.305447 -0.700828 0.240764 -0.548116 0.309900 0.453083 0.232299 -0.560190 0.235204 -0.00000 -0.0474 3.0952 1.2360 3.3332 -41.2421 -46.8033 -45.2169 -0.0761 4.7350 -2.8129 3.1786 -2.3825 -0.7961 -0.0761 4.7350 -2.8129 22.3378 5.9194 6.6362 -11.2500 7.1641 20.8325 -2.5589 5.7447 -3.2144 16.9715 -984.8478 -400.1633 -143.1901 -38.7245 47.0242 -14.4617 -22.9377 2.2524 1.9670 -213.9628 -132.8636 -83.2048 -2.9712 30.0342 8.1729 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.6258299 RMSD=2.349e-09 Dipole=-0.1335003,1.2632991,0.3255425 Quadrupole=2.2074196,-2.1766068,-0.0308128,0.8094339,3.6665497,-1.549779 PG=C01 [X(B1F3H8O4)] 0 0.4349866614 -0.6764665301 0.0149354575 0 0.0934130141 -0.4753355417 1.3464173543 0 1.7314801559 -1.1459049203 -0.1286164189 0 -0.5206152776 -1.4528851614 -0.6361527954 0 0.4216729026 0.7089479061 -0.6958104307 0 1.1974477583 1.2442684974 -0.3849541434 0 -0.4578560851 1.2086639209 -0.6133053608 0 -2.2437504046 -1.1054146483 0.1014715933 0 -1.8948393705 1.779065219 -0.4152846247 0 -2.3787509125 2.1190446997 -1.1741879831 0 2.7743103493 1.472334165 0.2198519776 0 3.005194463 0.5316816489 0.2511294611 0 -2.4168977028 1.0187620541 -0.0552713916 0 2.9033823469 1.8076983112 1.1132135927 0 -2.9284005391 -0.532482067 0.4857709499 0 -2.8347677437 -0.6468742804 1.4377515687