Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF14 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0091,2.2265,.8316;.6464,1.903,1.5415;.5186,2.2737,-.1073;2.2584,.7426,1.7794;2.704,.0305,.0754;1.9309,-.5474,-.0346;-1.506,.1835,.4419;-.6825,1.4719,.726;3.4798,-.5153,-.0657;-2.3823,.1887,.8365;1.6499,1.1178,2.4411;1.147,.3608,2.7648;-.8165,.9262,-2.5721;-.6776,.0045,-2.8663;-1.4111,.8309,-1.8206;1.1529,2.1506,-1.3294;1.8904,1.539,-1.1962;.4928,1.6922,-1.924;-.5792,-1.8188,-2.9087;-1.4481,-2.2239,-2.8702;-.219,-1.9354,-2.0227;-.8291,-1.105,.6849;-.3125,-1.1692,1.9794;-1.6638,-2.1668,.4241;.2775,-1.1531,-.2266; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071808/Gau-12954.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071808/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF14/o #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 7H2O-BF3/ CONF14 gas 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 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 -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 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 6 7 7 7 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 5 11 6 9 25 8 10 22 12 14 15 18 19 17 18 20 21 23 24 25 1.019 1.0781 1.0169 1.5597 1.3824 1.8998 0.9741 0.9715 0.959 1.7713 1.5552 0.961 1.4757 0.9648 0.9774 0.963 1.6496 1.8264 0.9673 0.9997 0.9595 0.9635 1.3952 1.3756 1.4345 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|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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 5 4 4 6 5 8 8 10 2 2 4 14 14 15 13 3 3 17 14 14 20 7 7 7 23 23 24 6 1 1 1 4 5 5 5 6 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 22 22 22 22 22 22 25 3 8 8 11 6 9 9 25 10 22 22 4 12 12 15 18 18 19 17 18 18 20 21 21 23 24 25 24 25 25 22 107.8089 105.2298 105.434 154.1776 97.9273 122.3516 106.7698 163.4393 113.789 116.7649 110.8162 101.7757 104.6654 104.5558 103.2625 116.3153 103.2617 162.9388 106.5216 105.2912 107.1799 111.8277 96.8725 104.5117 111.2742 111.3731 106.1699 111.4113 107.5994 108.7697 129.7741 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|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 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 13 1 1 1 13 2 3 8 18 2 3 8 18 11 16 7 16 11 16 7 16 6 4 5 6 6 4 5 6 -1 -1 -1 -1 -2 -2 -2 -2 167.9552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5088 170.1834 176.2857 184.194 172.2767 182.6155 194.0081 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 3 3 8 8 2 2 8 8 11 11 5 5 4 9 5 8 8 8 10 10 10 15 18 14 14 15 15 13 13 14 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 5 5 11 11 6 6 25 22 22 22 22 22 22 14 14 16 16 16 16 19 19 20 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 6 9 2 12 25 25 22 23 24 25 23 24 25 19 19 3 17 3 17 20 21 21 6 6 6 103.1282 -29.0017 -145.4693 82.4008 -17.0065 -123.9663 91.9027 -15.0571 20.2536 132.3371 -89.9023 22.1812 -43.0597 -158.7203 -32.0613 76.6816 63.5459 -169.1364 -65.3894 53.8493 178.8139 -62.9416 -78.6106 46.3539 164.5985 -20.9763 91.3266 -114.3464 -4.0497 -4.5163 105.7804 68.9027 -39.7698 -103.699 87.6192 -31.6101 -152.4271 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|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 337 A 326 A 508 337 827.2370402608 25 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= 326 RedAO= T EigKep= 1.43D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 40 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00221 0.00306 0.00557 0.00607 0.00759 0.01122 0.01460 0.01522 0.01664 0.01888 0.02178 0.02600 0.02922 0.03497 0.03695 0.04108 0.04211 0.04747 0.04771 0.05378 0.05894 0.06104 0.06202 0.06547 0.06721 0.07148 0.07756 0.08540 0.08808 0.09307 0.09603 0.10085 0.11018 0.11497 0.11570 0.12253 0.12877 0.14034 0.14441 0.15040 0.16412 0.17809 0.18975 0.20017 0.20785 0.23550 0.30515 0.34254 0.35092 0.36917 0.40158 0.41985 0.45115 0.45595 0.47999 0.49970 0.51756 0.52403 0.53564 0.54361 0.54672 0.55101 0.55469 0.55614 0.55755 0.56199 0.94033 4.08270 -9.54016840e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 1.93067 2.03176 1.90960 2.96127 2.65821 3.70040 1.84037 1.84575 1.81917 3.33392 3.04043 1.81998 2.79416 1.83658 1.84398 1.83632 3.19774 3.54713 1.84006 1.88375 1.81737 1.83244 2.66835 2.60428 2.74802 1.85387 1.83542 1.83047 2.61213 1.69693 2.18837 1.86331 2.84119 2.03669 1.99548 1.91787 1.81768 1.78178 1.82396 1.80840 2.00457 1.79000 2.72165 1.83639 1.81794 1.84522 2.20695 1.70341 1.85692 1.93108 1.94131 1.85496 1.95396 1.86347 1.91472 2.29842 2.92182 3.06481 2.91321 2.99295 3.21274 3.00738 3.19784 3.41103 2.00857 -0.29762 -2.37595 1.60105 -0.23824 -2.10306 1.64224 -0.22258 0.33567 2.24682 -1.56756 0.34358 -0.80272 -2.83647 -0.61799 1.24524 0.93012 -3.07760 -0.69330 0.71423 2.89754 -1.30241 -1.61508 0.56824 2.65146 -0.56691 1.37081 -2.20217 -0.33521 -0.30559 1.56137 2.05711 0.01675 -1.96994 1.41119 -0.65070 -2.77147 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00005 0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00004 -0.00008 0.00002 -0.00015 0.00014 0.00066 -0.00002 0.00000 -0.00000 0.00002 -0.00007 -0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00039 0.00004 0.00000 -0.00006 -0.00001 -0.00000 -0.00002 -0.00004 0.00005 0.00001 -0.00000 -0.00006 -0.00017 0.00010 0.00021 -0.00003 0.00025 -0.00041 0.00005 0.00009 0.00005 -0.00004 -0.00004 0.00004 0.00020 -0.00027 0.00013 -0.00006 0.00013 -0.00006 -0.00053 -0.00032 -0.00001 0.00003 0.00005 -0.00007 -0.00002 -0.00001 0.00001 -0.00021 0.00006 -0.00005 0.00006 -0.00038 0.00002 -0.00001 0.00002 -0.00019 0.00007 0.00026 0.00007 0.00026 -0.00014 -0.00010 -0.00019 -0.00015 0.00016 0.00012 0.00019 0.00015 -0.00008 -0.00023 0.00020 0.00015 -0.00072 -0.00044 0.00109 -0.00039 -0.00037 -0.00036 0.00005 0.00008 0.00008 0.00074 0.00054 0.00020 0.00014 0.00011 0.00005 -0.00112 -0.00054 0.00079 -0.00035 -0.00034 -0.00032 -0.00002 0.00004 -0.00000 0.00016 0.00002 0.00024 -0.00001 -0.00000 0.00001 -0.00001 -0.00021 0.00000 0.00013 0.00002 0.00001 0.00002 0.00059 0.00031 0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00000 -0.00008 -0.00007 -0.00007 0.00010 0.00004 -0.00023 -0.00011 0.00003 -0.00000 0.00004 0.00009 0.00000 -0.00002 0.00011 0.00005 -0.00001 -0.00015 -0.00007 0.00007 0.00007 0.00002 -0.00006 -0.00004 -0.00006 -0.00003 -0.00006 -0.00008 0.00000 0.00003 0.00003 0.00008 0.00023 -0.00002 0.00007 -0.00012 0.00001 -0.00000 0.00006 0.00002 0.00023 0.00012 -0.00005 0.00003 -0.00013 0.00014 0.00007 0.00021 0.00013 -0.00002 -0.00004 0.00003 0.00000 0.00012 0.00034 -0.00017 -0.00005 0.00003 -0.00020 -0.00004 0.00013 0.00007 0.00012 -0.00001 -0.00007 -0.00002 0.00004 -0.00011 0.00017 0.00021 0.00006 0.00009 0.00009 0.00021 0.00014 -0.00012 -0.00007 -0.00018 0.00002 -0.00004 0.00002 0.00001 0.00015 0.00090 -0.00003 -0.00000 0.00000 0.00001 -0.00028 0.00000 0.00008 0.00002 0.00001 0.00001 0.00098 0.00035 0.00003 -0.00009 0.00001 0.00001 0.00000 -0.00004 -0.00003 -0.00006 -0.00008 0.00005 -0.00013 -0.00013 0.00009 -0.00001 0.00025 -0.00037 0.00015 0.00009 0.00003 0.00006 0.00001 0.00003 0.00005 -0.00033 0.00020 0.00001 0.00015 -0.00012 -0.00057 -0.00038 -0.00004 -0.00004 -0.00003 -0.00006 0.00001 0.00003 0.00009 0.00002 0.00004 0.00001 -0.00007 -0.00037 0.00001 0.00005 0.00005 0.00003 0.00019 0.00022 0.00010 0.00013 0.00001 -0.00004 0.00002 -0.00002 0.00014 0.00008 0.00022 0.00015 0.00004 0.00012 0.00002 0.00011 -0.00068 -0.00065 0.00105 -0.00027 -0.00030 -0.00025 0.00004 0.00001 0.00006 0.00078 0.00042 0.00037 0.00034 0.00016 0.00014 -0.00103 -0.00033 0.00093 -0.00047 -0.00041 -0.00049 1.93069 2.03172 1.90962 2.96128 2.65836 3.70130 1.84034 1.84575 1.81917 3.33393 3.04015 1.81998 2.79423 1.83659 1.84399 1.83633 3.19872 3.54748 1.84010 1.88365 1.81738 1.83245 2.66835 2.60424 2.74799 1.85380 1.83535 1.83052 2.61200 1.69680 2.18847 1.86330 2.84143 2.03632 1.99563 1.91796 1.81771 1.78184 1.82398 1.80843 2.00462 1.78966 2.72185 1.83640 1.81809 1.84510 2.20638 1.70303 1.85687 1.93105 1.94128 1.85490 1.95397 1.86349 1.91481 2.29844 2.92186 3.06482 2.91314 2.99259 3.21275 3.00743 3.19788 3.41107 2.00875 -0.29740 -2.37585 1.60118 -0.23824 -2.10310 1.64226 -0.22260 0.33582 2.24689 -1.56734 0.34373 -0.80268 -2.83635 -0.61797 1.24535 0.92943 -3.07825 -0.69225 0.71396 2.89724 -1.30266 -1.61505 0.56824 2.65152 -0.56613 1.37123 -2.20180 -0.33487 -0.30542 1.56151 2.05608 0.01642 -1.96901 1.41072 -0.65111 -2.77197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.001131 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.756664e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 6 7 7 7 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 5 11 6 9 25 8 10 22 12 14 15 18 19 17 18 20 21 23 24 25 1.0217 1.0752 1.0105 1.567 1.4067 1.9582 0.9739 0.9767 0.9627 1.7642 1.6089 0.9631 1.4786 0.9719 0.9758 0.9717 1.6922 1.8771 0.9737 0.9968 0.9617 0.9697 1.412 1.3781 1.4542 -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|-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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 5 4 4 6 5 8 8 10 2 2 4 14 14 15 13 3 3 17 14 14 20 7 7 7 23 23 24 6 1 1 1 4 5 5 5 6 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 22 22 22 22 22 22 25 3 8 8 11 6 9 9 25 10 22 22 4 12 12 15 18 18 19 17 18 18 20 21 21 23 24 25 24 25 25 22 106.2187 105.1619 104.8784 149.6639 97.2271 125.3846 106.7597 162.7879 116.6936 114.3327 109.8856 104.1455 102.0884 104.5053 103.6138 114.8536 102.5592 155.9391 105.2176 104.1601 105.7233 126.4489 97.5981 106.3935 110.643 111.2289 106.2815 111.9537 106.7687 109.7054 131.6897 -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|-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 A32 A33 A34 A35 A36 A37 A38 1 1 1 13 1 1 1 2 3 8 18 2 3 8 11 16 7 16 11 16 7 6 4 5 6 6 4 5 -1 -1 -1 -1 -2 -2 -2 167.4079 -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 = 0.0 175.6004 166.9146 171.4836 184.0765 172.3103 183.2225 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 3 3 8 8 2 2 8 8 11 11 5 5 4 9 5 8 8 8 10 10 10 15 18 14 14 15 15 13 13 14 7 23 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 19 22 22 7 7 7 7 11 11 11 11 16 16 16 16 5 5 11 11 6 6 25 22 22 22 22 22 22 14 14 16 16 16 16 19 19 20 25 25 10 22 10 22 4 12 4 12 17 18 17 18 6 9 2 12 25 25 22 23 24 25 23 24 25 19 19 3 17 3 17 20 21 21 6 6 115.0824 -17.0523 -136.1319 91.7334 -13.6503 -120.4966 94.0934 -12.7529 19.2327 128.733 -89.8146 19.6858 -45.9925 -162.5176 -35.4083 71.3468 53.2919 -176.3334 -39.7232 40.9221 166.0171 -74.6227 -92.5375 32.5575 151.9177 -32.4815 78.5418 -126.1751 -19.2062 -17.5088 89.4601 117.864 0.9599 -112.8693 80.8554 -37.2823 -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|-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) -0.0275529260 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0091,2.2265,.8316;.6464,1.903,1.5415;.5186,2.2737,-.1073;2.2584,.7426,1.7794;2.704,.0305,.0754;1.9309,-.5474,-.0346;-1.506,.1835,.4419;-.6825,1.4719,.726;3.4798,-.5154,-.0657;-2.3823,.1887,.8365;1.6499,1.1178,2.4411;1.147,.3608,2.7648;-.8165,.9262,-2.5721;-.6776,.0045,-2.8663;-1.4111,.8309,-1.8206;1.1529,2.1506,-1.3294;1.8904,1.539,-1.1962;.4928,1.6921,-1.924;-.5792,-1.8187,-2.9087;-1.4481,-2.2239,-2.8703;-.219,-1.9354,-2.0227;-.8291,-1.105,.6849;-.3125,-1.1692,1.9794;-1.6638,-2.1668,.4241;.2775,-1.1531,-.2266; 0.000000 1.018969 0.000000 1.078062 1.694834 0.000000 2.870856 2.000437 2.988444 0.000000 3.571458 3.144799 3.137098 1.899796 0.000000 3.494103 3.184170 3.155717 2.249899 0.971466 0.000000 2.562523 2.966235 2.961317 4.033913 4.228754 3.546009 0.000000 1.016908 1.617652 1.667281 3.207847 3.737545 3.389105 1.555242 0.000000 4.527213 4.057136 4.068088 2.545371 0.959040 1.549558 5.060161 4.679834 0.000000 3.128073 3.550864 3.694990 4.767809 5.145385 4.461477 0.961023 2.132631 5.972820 0.000000 2.563539 1.559701 3.018292 0.974134 2.808896 2.996846 3.850872 2.916618 3.507172 4.438039 0.000000 2.924850 2.031110 3.507581 1.533669 3.125121 3.045697 3.530683 2.956042 3.771213 4.025385 0.964781 0.000000 3.732068 4.473996 3.110248 5.331494 4.495126 4.019840 3.179850 3.345663 5.178693 3.822866 5.590366 5.714727 0.000000 4.365633 4.978588 3.767217 5.545063 4.482193 3.889453 3.415082 3.880445 5.039649 4.080543 5.901278 5.930076 0.977356 0.000000 3.308736 4.084952 2.956472 5.141358 4.601118 4.032271 2.355266 2.725264 5.367851 2.901036 5.254920 5.271745 0.963003 1.521330 0.000000 2.454742 2.925767 1.382361 3.587368 2.979000 3.092104 3.751875 2.837910 3.757502 4.586656 3.940823 4.468331 2.630995 3.212209 2.925209 0.000000 2.862256 3.029058 1.899253 3.102219 2.134154 2.388312 4.007024 3.212293 2.832773 4.920448 3.669458 4.198853 3.097767 3.426146 3.433835 0.967321 0.000000 2.851471 3.475367 1.907677 4.211210 3.412974 3.264016 3.445145 2.907307 4.153145 4.259946 4.552225 4.917896 1.649604 2.259618 2.092224 0.999701 1.583155 0.000000 5.538870 5.929423 5.079438 6.049034 4.806679 4.022117 4.011844 4.904074 5.124167 4.616035 6.497099 6.318141 2.775631 1.826434 2.982761 4.609747 4.506201 3.800684 0.000000 5.964995 6.393938 5.632958 6.645155 5.567748 4.719076 4.095091 5.213281 5.921957 4.520362 6.998225 6.720818 3.226598 2.357932 3.230380 5.317504 5.301676 4.471959 0.959546 0.000000 5.051018 5.309062 4.682835 5.269292 4.100117 3.240572 3.495838 4.402252 4.419027 4.167380 5.721922 5.482612 2.974446 2.164549 3.019038 4.365525 4.147757 3.698031 0.963471 1.520631 0.000000 3.434098 3.458154 3.722811 3.760869 3.760809 2.906261 1.475698 2.581384 4.413404 2.027118 3.764329 3.221686 3.838535 3.723640 3.219404 4.310976 4.233768 4.047001 3.672348 3.778172 2.897114 0.000000 3.597289 3.248009 4.110761 3.210058 3.763442 3.078245 2.370298 2.946736 4.357948 2.726600 3.048681 2.255618 5.035962 4.999178 4.432574 4.910823 4.719220 4.906364 4.938250 5.091265 4.075863 1.395195 0.000000 4.712268 4.811309 4.976245 5.068029 4.901765 3.969227 2.355712 3.780765 5.424402 2.496983 5.083012 4.446099 4.388853 4.063800 3.753585 5.445019 5.384272 5.005637 3.522123 3.301936 2.850997 1.375553 2.289091 0.000000 3.552960 3.549911 3.437267 3.397279 2.716599 1.771283 2.326909 2.952856 3.269170 3.163106 3.762544 3.463564 3.319895 3.036528 3.054305 3.591164 3.284593 3.320073 2.893233 3.333701 2.021063 1.434494 2.283557 2.284677 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7459,.6972,-1.5164;-2.3912,.1863,-.9156;-1.4189,1.573,-.9795;-2.7769,-.196,1.0097;-1.4934,.7465,2.0458;-.7101,.233,1.7882;.3786,-.7339,-1.4451;-.9239,.1033,-1.5917;-1.5149,.7562,3.0045;.5696,-1.2899,-2.2053;-3.1003,-.6369,.2034;-2.6529,-1.4917,.1985;1.6395,2.1274,-.8669;2.2519,1.8208,-.1697;1.4981,1.3378,-1.3997;-.8681,2.5838,-.2142;-1.0181,2.3418,.7103;.1169,2.5311,-.3771;3.1949,.7669,.9861;3.8376,.2212,.5279;2.4765,.1628,1.2035;.5455,-1.4887,-.1881;-.5554,-2.3094,.0595;1.7181,-2.2077,-.1871;.6024,-.5113,.8603; 0.7491476 0.6350975 0.4795790 -24.66502 -24.64337 -24.63812 -19.18952 -19.17367 -19.16280 -19.15823 -19.14791 -19.14713 -19.13867 -6.86106 -1.21108 -1.16760 -1.15755 -1.10064 -1.06563 -1.05570 -1.04780 -1.04191 -1.03055 -1.02373 -0.60108 -0.59739 -0.59292 -0.58506 -0.57127 -0.56903 -0.55913 -0.54533 -0.53585 -0.51289 -0.50740 -0.46834 -0.45187 -0.44363 -0.43746 -0.43424 -0.43266 -0.41821 -0.41604 -0.40976 -0.39633 -0.39360 -0.37497 -0.37148 -0.36976 -0.35678 -0.35656 -0.34166 -0.33996 -0.33345 -0.02908 -0.00555 0.00657 0.02978 0.04162 0.06261 0.06624 0.07662 0.08219 0.09458 0.11201 0.11593 0.12450 0.12698 0.13086 0.13555 0.13646 0.14591 0.15369 0.16269 0.17332 0.17757 0.18281 0.19103 0.19521 0.20083 0.20670 0.20995 0.21582 0.22280 0.23042 0.23103 0.24053 0.24250 0.24738 0.25449 0.25967 0.26532 0.26975 0.27693 0.28365 0.28701 0.29149 0.30242 0.31463 0.32089 0.32552 0.33006 0.36056 0.36170 0.37255 0.39008 0.39891 0.40706 0.42115 0.43732 0.45170 0.45432 0.47111 0.47654 0.48844 0.49502 0.49711 0.51187 0.51783 0.52545 0.53572 0.54402 0.56260 0.57272 0.58100 0.58267 0.59796 0.60798 0.62297 0.63058 0.63851 0.65583 0.67974 0.75832 0.89189 0.91167 0.91426 0.93096 0.94175 0.95757 0.97194 0.97501 0.98409 0.99317 0.99508 1.00252 1.01847 1.02554 1.03322 1.03509 1.04837 1.06524 1.09087 1.11086 1.12295 1.12637 1.18315 1.19762 1.22195 1.24163 1.25265 1.27223 1.28392 1.28817 1.31127 1.32424 1.33609 1.34374 1.35925 1.36769 1.38003 1.38716 1.39327 1.40029 1.41149 1.41905 1.43694 1.44402 1.46027 1.46822 1.48764 1.48957 1.50085 1.50695 1.53141 1.54104 1.55317 1.56172 1.58383 1.60606 1.61677 1.62008 1.64263 1.68622 1.70144 1.71871 1.72948 1.74512 1.74863 1.76544 1.79279 1.81967 1.84217 1.94937 1.99218 1.99941 2.01454 2.03001 2.05077 2.06387 2.08830 2.11089 2.15349 2.17474 2.19390 2.22123 2.26218 2.27529 2.31278 2.33665 2.37698 2.40431 2.41434 2.45410 2.48005 2.53677 2.59235 2.61638 2.64007 2.64684 2.65779 2.66824 2.71335 2.74672 2.76427 2.80307 2.82328 2.94925 3.04678 3.07179 3.08544 3.09013 3.09671 3.10369 3.11854 3.13586 3.14957 3.15575 3.18612 3.19644 3.20101 3.27156 3.27645 3.29622 3.30543 3.31598 3.32979 3.34749 3.49119 3.49595 3.63912 3.65775 3.67550 3.70080 3.71170 3.78001 3.79606 3.81025 3.82180 3.83129 3.83743 3.85265 3.86455 3.87389 3.87523 3.88392 3.89487 3.90552 3.91593 3.92724 3.95486 3.97790 4.09983 4.24562 4.26473 4.37198 4.65556 4.66367 4.94476 4.96849 4.98237 4.99866 5.00415 5.07698 5.17249 5.27899 5.32730 5.36405 5.37946 5.40113 5.42714 5.54439 5.60128 5.61361 5.63522 5.64417 5.66884 5.69821 5.79980 6.33296 6.34146 6.34858 6.40669 6.42133 6.47333 6.53795 6.60481 6.68150 14.57060 49.86201 49.86559 49.86702 49.89460 49.91035 49.93101 49.95306 66.83429 66.83990 66.85579 1-A. -0.7065 0.1777 1.0649 1.2903 -71.0612 -83.5658 -55.7349 -1.0244 -7.4810 6.3763 -0.9406 -13.4452 14.3858 -1.0244 -7.4810 6.3763 43.9581 -14.6869 23.9754 -16.4884 -13.4461 1.6518 -13.0512 -10.3443 6.9962 -5.0286 -1351.2965 -1157.5971 -379.2904 -52.8515 -45.9779 14.4917 41.6681 -78.9436 45.5294 -438.4061 -321.2022 -244.9797 -5.3058 -0.0285 -24.3394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0134,2.3013,.8827;.6664,1.8939,1.5546;.5345,2.3402,-.0569;2.2544,.6256,1.6965;2.5656,-.0305,-.1221;1.7867,-.6173,-.176;-1.5707,.3029,.3641;-.7036,1.6011,.7531;3.3249,-.5503,-.4048;-2.5041,.3192,.6008;1.6468,.9821,2.3689;1.0772,.2308,2.6051;-.8436,.8825,-2.4085;-.6479,.0144,-2.8089;-1.2915,.6551,-1.5767;1.1922,2.179,-1.2898;1.8759,1.5047,-1.1286;.5129,1.7409,-1.8732;-.2164,-1.8123,-2.8144;-.7588,-2.5265,-3.1619;-.1805,-1.9385,-1.8537;-.9678,-.9805,.7835;-.407,-.8686,2.0745;-1.881,-2.0097,.7059;.1336,-1.232,-.1321; 0.000000 1.021668 0.000000 1.075160 1.677315 0.000000 2.914076 2.037149 2.995282 0.000000 3.600071 3.181341 3.122412 1.958169 0.000000 3.575413 3.248929 3.213816 2.295572 0.976731 0.000000 2.602331 2.992185 2.959668 4.063290 4.178080 3.522815 0.000000 1.010517 1.614001 1.653800 3.254356 3.757044 3.462042 1.608925 0.000000 4.555825 4.108591 4.032644 2.635200 0.962663 1.556595 5.028509 4.711462 0.000000 3.216522 3.666247 3.708087 4.892555 5.132893 4.459938 0.963090 2.215479 5.978665 0.000000 2.572361 1.567039 2.994367 0.973883 2.841601 3.009023 3.851334 2.918620 3.585817 4.560183 0.000000 2.895700 2.009485 3.439474 1.538546 3.117838 2.992807 3.469667 2.911847 3.836879 4.104948 0.971875 0.000000 3.685077 4.359934 3.090948 5.149206 4.205257 3.761941 2.924410 3.245249 4.841951 3.482930 5.388522 5.408384 0.000000 4.392632 4.929444 3.792164 5.393984 4.189013 3.641245 3.317010 3.899761 4.677823 3.894147 5.745608 5.686307 0.975792 0.000000 3.234499 3.895282 2.912702 4.825763 4.178931 3.613358 1.992187 2.582378 4.913025 2.514929 4.930411 4.824783 0.971738 1.530627 0.000000 2.474805 2.906609 1.406664 3.529746 2.851606 3.068123 3.726802 2.846302 3.575037 4.549302 3.876341 4.356501 2.660225 3.221631 2.928085 0.000000 2.854637 2.968768 1.909420 2.982772 1.960990 2.327712 3.943532 3.194307 2.616593 4.855978 3.543793 4.025046 3.069353 3.378438 3.309871 0.973719 0.000000 2.856328 3.434569 1.912705 4.125360 3.227613 3.172356 3.378548 2.897663 3.913173 4.152595 4.456111 4.759556 1.692171 2.281145 2.126697 0.996836 1.570949 0.000000 5.535696 5.796841 5.040935 5.691812 4.261873 3.521649 4.051068 4.961447 4.465424 4.630423 6.176386 5.934574 2.796512 1.877061 2.962393 4.498819 4.268771 3.747410 0.000000 6.345297 6.619327 5.915882 6.528290 5.149970 4.363495 4.593139 5.689191 5.308795 5.030102 6.977602 6.650686 3.492301 2.567722 3.594258 5.427015 5.227433 4.635535 0.961712 0.000000 5.049902 5.198104 4.695374 5.010674 3.765655 2.903455 3.445983 4.426908 4.039078 4.064574 5.449703 5.115495 2.950578 2.223732 2.835073 4.376771 4.075541 3.744188 0.969687 1.546474 0.000000 3.426773 3.395165 3.740306 3.714251 3.769325 2.939362 1.478603 2.595252 4.474900 2.020534 3.633378 2.994602 3.698025 3.741332 2.889719 4.352805 4.233081 4.081201 3.768530 4.242641 2.914172 0.000000 3.412572 3.008981 3.965571 3.075475 3.789971 3.152792 2.377434 2.816715 4.491702 2.824995 2.780241 1.921755 4.832719 4.968479 4.054114 4.812961 4.593936 4.820792 4.982864 5.503852 4.077583 1.412028 0.000000 4.712228 4.737896 5.033676 5.002753 4.937108 4.020965 2.358216 3.798255 5.519473 2.413136 4.915474 4.168707 4.375022 4.239241 3.557918 5.565324 5.461723 5.142860 3.898989 4.060263 3.073724 1.378127 2.312590 0.000000 3.678133 3.591617 3.595391 3.360372 2.712667 1.764236 2.346607 3.083974 3.274693 3.146535 3.667019 3.243808 3.257090 3.054491 2.771122 3.754499 3.393862 3.466034 2.766664 3.413481 1.887249 1.454189 2.300720 2.316327 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8991,.4768,-1.4827;-2.4216,.0254,-.7297;-1.5607,1.419,-1.0906;-2.5555,-.0868,1.3;-1.1379,1.078,1.9842;-.3837,.501,1.7556;.3677,-.8003,-1.4306;-1.06,-.0758,-1.5904;-1.0226,1.3338,2.9051;.6583,-1.3504,-2.1658;-2.9054,-.6594,.5942;-2.348,-1.4548,.6273;1.4925,1.8888,-1.195;2.1609,1.8257,-.4869;1.2981,.9611,-1.4092;-.9814,2.5359,-.4615;-1.0304,2.346,.4922;-.0152,2.4759,-.6996;3.0101,1.0683,1.006;3.9147,.7441,1.0453;2.4368,.2918,1.0993;.5411,-1.5306,-.1567;-.6418,-2.2212,.1862;1.6321,-2.3711,-.2079;.7487,-.5196,.8677; 0.7277955 0.6649010 0.5011051 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.41D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -2.77950757e-01 6.99152825e-02 4.18976602e-01 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 -0.000079919 0.002138538 0.000946141 -0.000866005 0.000850848 -0.001042219 -0.001002715 -0.000318259 0.002076418 0.001950573 -0.001184603 -0.001315324 -0.000641621 0.005633708 0.000770156 -0.004015600 -0.003593865 -0.000821552 -0.000560942 0.004329235 -0.002278251 -0.000264363 -0.001450368 -0.000195992 0.002942029 -0.001693446 -0.000800368 -0.001548279 -0.001228013 0.000383636 0.000361165 0.001945425 0.000438091 -0.002095611 -0.004000183 0.001493729 0.000903116 0.002706842 -0.001637092 0.000039069 -0.002322455 -0.001593113 -0.002527603 -0.001301170 0.004054174 0.000416114 0.001656205 -0.001663069 0.002445157 -0.002058927 0.000433048 0.000933616 0.000043468 -0.000646342 0.001240969 0.003108421 -0.003015945 -0.003020309 -0.002627971 -0.000680276 0.001939030 -0.000631013 0.005975834 -0.002588059 0.000946367 0.000087682 0.004427566 0.003157487 0.008338085 -0.006590529 -0.005441744 -0.002142173 0.008203150 0.001335472 -0.007165279 0.008338085 0.002815006 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.030248800415 -860.030249364553 -0.000000564139 -860.030249362812 0.000000001742 -860.030249372809 -0.000000009997 -860.030249373070 -0.000000000262 -860.030249373056 0.000000000014 -860.030249373 6 8.574108093804e+02 -3.704816156910e+03 1.154771703269e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18407.500S Tue Apr 25 00:22:38 2023 Mulliken charges: 1 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.653402 0.427467 0.445108 0.346065 -0.654011 0.294373 -0.851917 0.458137 0.315085 0.300125 -0.579606 0.293160 -0.640054 0.407693 0.267136 -0.650005 0.324131 0.429755 -0.582425 0.269520 0.294693 0.946541 -0.377837 -0.350750 -0.478983 -0.00000 -24.67046 -24.65294 -24.64504 -19.19661 -19.17564 -19.15803 -19.15398 -19.15304 -19.14662 -19.12911 -6.87239 -1.21359 -1.17276 -1.16455 -1.10499 -1.06511 -1.04961 -1.04220 -1.03771 -1.03527 -1.01470 -0.60414 -0.59970 -0.59251 -0.58764 -0.56656 -0.56421 -0.56118 -0.54254 -0.53352 -0.51782 -0.51025 -0.46894 -0.45473 -0.44468 -0.44084 -0.43684 -0.43350 -0.41896 -0.41681 -0.40966 -0.40157 -0.39286 -0.38191 -0.37534 -0.37032 -0.35357 -0.35314 -0.34835 -0.33870 -0.32557 -0.02732 -0.00322 0.00830 0.03194 0.04233 0.06612 0.07240 0.07620 0.08627 0.09517 0.10669 0.12056 0.12385 0.12911 0.13141 0.13551 0.13718 0.14872 0.15898 0.16967 0.17518 0.17607 0.18257 0.19177 0.19640 0.20285 0.20652 0.21272 0.21881 0.22502 0.23405 0.23579 0.23854 0.24780 0.24890 0.25281 0.26020 0.26806 0.27050 0.27217 0.27974 0.29035 0.29399 0.29912 0.31066 0.31735 0.32400 0.33313 0.34369 0.35623 0.37119 0.38548 0.39742 0.41492 0.42608 0.44722 0.45395 0.45694 0.47569 0.48095 0.49257 0.49507 0.49647 0.50030 0.51003 0.53342 0.53638 0.55280 0.55957 0.56840 0.57508 0.57969 0.59053 0.60332 0.62137 0.62436 0.63901 0.65424 0.66009 0.76399 0.90031 0.91636 0.92340 0.93210 0.94979 0.95601 0.97364 0.98415 0.98936 0.99609 1.00204 1.00445 1.01541 1.02567 1.03676 1.03983 1.06322 1.08560 1.08769 1.10980 1.13139 1.13409 1.17184 1.19399 1.22542 1.23675 1.24976 1.26942 1.29079 1.29462 1.30819 1.32121 1.32582 1.34258 1.35451 1.36404 1.37469 1.37849 1.38961 1.39687 1.40148 1.41984 1.44784 1.45437 1.46110 1.46621 1.47409 1.48513 1.49173 1.51399 1.52370 1.53799 1.55633 1.56294 1.56955 1.58530 1.59799 1.61068 1.65295 1.68441 1.68940 1.71009 1.72993 1.73985 1.75818 1.77957 1.78682 1.81793 1.82878 1.95100 1.98596 2.01426 2.02661 2.05499 2.08373 2.10710 2.13254 2.15201 2.18121 2.19056 2.19784 2.22303 2.25303 2.26519 2.33170 2.35107 2.35255 2.40864 2.42192 2.44931 2.45786 2.48293 2.61192 2.63050 2.64463 2.65708 2.67475 2.68078 2.72233 2.76457 2.76839 2.80722 2.83467 2.93712 3.04200 3.05520 3.07683 3.08936 3.09925 3.10948 3.11924 3.13111 3.14535 3.15487 3.17527 3.18220 3.19432 3.27131 3.27696 3.29864 3.30676 3.31257 3.31656 3.35164 3.46528 3.48653 3.63091 3.65801 3.68223 3.69928 3.70716 3.77843 3.79893 3.80421 3.81421 3.82634 3.83546 3.85227 3.86002 3.86666 3.87459 3.88979 3.89928 3.90107 3.91581 3.92385 3.94641 3.97236 4.07831 4.22011 4.23683 4.34834 4.64123 4.65781 4.94820 4.96982 4.97627 4.99497 5.01889 5.07234 5.19212 5.28735 5.33005 5.35328 5.37685 5.41686 5.44279 5.53781 5.59981 5.62071 5.62664 5.64492 5.66465 5.69933 5.74843 6.32882 6.33942 6.34467 6.39819 6.42771 6.46082 6.55849 6.62627 6.66293 14.54240 49.85296 49.86308 49.87036 49.90373 49.91213 49.92978 49.95811 66.82666 66.83126 66.85116 1-A. Mulliken charges: 1 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.616785 0.420222 0.439212 0.327010 -0.657287 0.298714 -0.890278 0.444332 0.318849 0.318342 -0.568803 0.300260 -0.650139 0.372271 0.309259 -0.635869 0.337732 0.400880 -0.593613 0.277192 0.290043 0.995609 -0.411471 -0.315841 -0.509838 -0.00000 1.95109932e-01 2.74203087e-01 7.47550650e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4959 0.6970 1.9001 2.0837 -68.0209 -82.4508 -57.4113 -0.4675 -1.5698 9.2946 1.2735 -13.1565 11.8830 -0.4675 -1.5698 9.2946 69.7550 -8.5231 25.9165 -12.3834 0.6801 14.8854 -5.3477 -8.6740 10.4088 -3.3877 -1113.0942 -1145.5033 -434.3799 -7.9632 57.2627 26.2944 44.4476 -45.2700 71.3768 -419.5581 -302.9444 -248.6283 10.5539 -9.6310 -34.6191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0302494 8.455E-9 1.839E-5 9.2415535,-3.8487958,-5.3927577,-4.8207362,-0.3270383,6.9678691 C01 [X(B1F3H14O7)] 0.5939886 -0.4465304 -0.3462302 -0.000015959 -0.000002003 -0.000002823 0.000004271 0.000009025 -0.000008416 0.000003542 -0.000003524 -0.000001323 0.000011849 0.000011433 0.000009565 -0.000001875 -0.000014983 -0.000013114 -0.000004985 0.000026880 -0.000009608 -0.000008309 0.000057016 0.000003017 -0.000012885 -0.000009536 -0.000001946 0.000006996 -0.000001851 0.000004123 0.000002277 0.000001025 -0.000001143 -0.000010042 -0.000011858 -0.000013414 -0.000000481 -0.000002084 0.000010128 -0.000022200 -0.000014413 -0.000015449 -0.000007284 0.000010301 0.000005398 -0.000005277 0.000000168 0.000007177 -0.000008496 0.000012252 -0.000002944 0.000007558 -0.000012401 -0.000004971 0.000023491 0.000014233 0.000015364 0.000027875 -0.000012515 -0.000007284 -0.000011597 -0.000002757 0.000001854 -0.000005201 -0.000003239 0.000009503 0.000062541 -0.000086384 -0.000032889 0.000001155 0.000012837 0.000006693 -0.000011420 0.000012365 0.000004147 -0.000025543 0.000010013 0.000038353 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0134,2.3013,.8827;.6664,1.8939,1.5546;.5345,2.3402,-.0569;2.2544,.6256,1.6965;2.5656,-.0305,-.1221;1.7867,-.6173,-.176;-1.5707,.3029,.3641;-.7036,1.6011,.7531;3.3249,-.5503,-.4048;-2.5041,.3192,.6008;1.6468,.9821,2.3689;1.0772,.2308,2.6051;-.8436,.8825,-2.4085;-.6479,.0144,-2.8089;-1.2915,.6551,-1.5767;1.1922,2.179,-1.2898;1.8759,1.5047,-1.1286;.5129,1.7409,-1.8732;-.2164,-1.8123,-2.8144;-.7588,-2.5265,-3.1619;-.1805,-1.9385,-1.8537;-.9678,-.9805,.7835;-.407,-.8686,2.0745;-1.881,-2.0097,.7059;.1336,-1.232,-.1321; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF14 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0134,2.3013,.8827;.6664,1.8939,1.5546;.5345,2.3402,-.0569;2.2544,.6256,1.6965;2.5656,-.0305,-.1221;1.7867,-.6173,-.176;-1.5707,.3029,.3641;-.7036,1.6011,.7531;3.3249,-.5503,-.4048;-2.5041,.3192,.6008;1.6468,.9821,2.3689;1.0772,.2308,2.6051;-.8436,.8825,-2.4085;-.6479,.0144,-2.8089;-1.2915,.6551,-1.5767;1.1922,2.179,-1.2898;1.8759,1.5047,-1.1286;.5129,1.7409,-1.8732;-.2164,-1.8123,-2.8144;-.7588,-2.5265,-3.1619;-.1805,-1.9385,-1.8537;-.9678,-.9805,.7835;-.407,-.8686,2.0745;-1.881,-2.0097,.7059;.1336,-1.232,-.1321; Optimization 7H2O-BF3/ CONF14 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 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF14/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 6 7 7 7 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 5 11 6 9 25 8 10 22 12 14 15 18 19 17 18 20 21 23 24 25 1.0217 1.0752 1.0105 1.567 1.4067 1.9582 0.9739 0.9767 0.9627 1.7642 1.6089 0.9631 1.4786 0.9719 0.9758 0.9717 1.6922 1.8771 0.9737 0.9968 0.9617 0.9697 1.412 1.3781 1.4542 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|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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 5 4 4 6 5 8 8 10 2 2 4 14 14 15 13 3 3 17 14 14 20 7 7 7 23 23 24 6 1 1 1 4 5 5 5 6 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 22 22 22 22 22 22 25 3 8 8 11 6 9 9 25 10 22 22 4 12 12 15 18 18 19 17 18 18 20 21 21 23 24 25 24 25 25 22 106.2187 105.1619 104.8784 149.6639 97.2271 125.3846 106.7597 162.7879 116.6936 114.3327 109.8856 104.1455 102.0884 104.5053 103.6138 114.8536 102.5592 155.9391 105.2176 104.1601 105.7233 126.4489 97.5981 106.3935 110.643 111.2289 106.2815 111.9537 106.7687 109.7054 131.6897 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|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 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 13 1 1 1 13 2 3 8 18 2 3 8 18 11 16 7 16 11 16 7 16 6 4 5 6 6 4 5 6 -1 -1 -1 -1 -2 -2 -2 -2 167.4079 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 175.6004 166.9146 171.4836 184.0765 172.3103 183.2225 195.4378 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 3 3 8 8 2 2 8 8 11 11 5 5 4 9 5 8 8 8 10 10 10 15 18 14 14 15 15 13 13 14 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 5 5 11 11 6 6 25 22 22 22 22 22 22 14 14 16 16 16 16 19 19 20 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 6 9 2 12 25 25 22 23 24 25 23 24 25 19 19 3 17 3 17 20 21 21 6 6 6 115.0824 -17.0523 -136.1319 91.7334 -13.6503 -120.4966 94.0934 -12.7529 19.2327 128.733 -89.8146 19.6858 -45.9925 -162.5176 -35.4083 71.3468 53.2919 -176.3334 -39.7232 40.9221 166.0171 -74.6227 -92.5375 32.5575 151.9177 -32.4815 78.5418 -126.1751 -19.2062 -17.5088 89.4601 117.864 0.9599 -112.8693 80.8554 -37.2823 -158.7937 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|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. 0.00043 0.00068 0.00135 0.00182 0.00314 0.00384 0.00456 0.00498 0.00605 0.00674 0.00758 0.00889 0.00983 0.01048 0.01279 0.01338 0.01515 0.01608 0.01883 0.01990 0.02126 0.02168 0.02556 0.02918 0.03046 0.03209 0.03494 0.03680 0.03772 0.03957 0.04514 0.04550 0.05171 0.05775 0.06242 0.06859 0.07521 0.08342 0.08607 0.09007 0.09391 0.10087 0.10161 0.12757 0.14658 0.15914 0.16551 0.22425 0.24678 0.26531 0.28264 0.28936 0.33606 0.36163 0.38882 0.39839 0.44608 0.48332 0.48501 0.49030 0.49468 0.49751 0.49934 0.50370 0.53474 0.53831 0.54204 0.60937 2.51148 Angle between quadratic step and forces= 74.13 degrees. 1 2 3 0.00141880 0.00000625 0.00000000 0.00000325 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 1.93067 2.03176 1.90960 2.96127 2.65821 3.70040 1.84037 1.84575 1.81917 3.33392 3.04043 1.81998 2.79416 1.83658 1.84398 1.83632 3.19774 3.54713 1.84006 1.88375 1.81737 1.83244 2.66835 2.60428 2.74802 1.85387 1.83542 1.83047 2.61213 1.69693 2.18837 1.86331 2.84119 2.03669 1.99548 1.91787 1.81768 1.78178 1.82396 1.80840 2.00457 1.79000 2.72165 1.83639 1.81794 1.84522 2.20695 1.70341 1.85692 1.93108 1.94131 1.85496 1.95396 1.86347 1.91472 2.29842 2.92182 3.06481 2.91321 2.99295 3.21274 3.00738 3.19784 3.41103 2.00857 -0.29762 -2.37595 1.60105 -0.23824 -2.10306 1.64224 -0.22258 0.33567 2.24682 -1.56756 0.34358 -0.80272 -2.83647 -0.61799 1.24524 0.93012 -3.07760 -0.69330 0.71423 2.89754 -1.30241 -1.61508 0.56824 2.65146 -0.56691 1.37081 -2.20217 -0.33521 -0.30559 1.56137 2.05711 0.01675 -1.96994 1.41119 -0.65070 -2.77147 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00005 0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00059 0.00033 0.00010 0.00134 0.00199 -0.00006 -0.00006 0.00001 0.00033 -0.00210 0.00000 0.00045 0.00003 -0.00005 -0.00001 0.00237 0.00143 0.00003 -0.00028 0.00003 0.00000 -0.00000 -0.00004 -0.00043 -0.00012 -0.00014 0.00022 -0.00117 -0.00090 -0.00005 -0.00005 0.00143 -0.00016 0.00050 -0.00004 0.00055 0.00041 0.00032 0.00007 -0.00031 0.00013 0.00069 0.00013 -0.00022 -0.00023 -0.00208 -0.00031 -0.00015 -0.00018 -0.00023 -0.00002 0.00008 0.00012 0.00025 0.00117 0.00001 -0.00009 0.00049 -0.00089 0.00048 -0.00000 -0.00063 0.00012 0.00074 0.00055 0.00076 0.00057 0.00028 -0.00027 0.00042 -0.00013 -0.00008 -0.00036 0.00006 -0.00022 0.00014 0.00100 0.00018 0.00093 -0.00562 -0.00615 0.00823 0.00080 0.00060 0.00076 0.00060 0.00039 0.00055 0.00037 0.00043 0.00094 0.00082 0.00086 0.00074 -0.00018 0.00138 0.00188 -0.00318 -0.00303 -0.00334 -0.00003 -0.00059 0.00033 0.00011 0.00134 0.00199 -0.00006 -0.00006 0.00001 0.00033 -0.00210 0.00000 0.00045 0.00003 -0.00005 -0.00001 0.00237 0.00143 0.00003 -0.00028 0.00003 0.00000 -0.00000 -0.00004 -0.00043 -0.00012 -0.00014 0.00022 -0.00117 -0.00090 -0.00005 -0.00005 0.00142 -0.00016 0.00051 -0.00004 0.00055 0.00041 0.00032 0.00007 -0.00031 0.00013 0.00069 0.00013 -0.00022 -0.00023 -0.00208 -0.00031 -0.00015 -0.00018 -0.00023 -0.00002 0.00008 0.00012 0.00025 0.00117 0.00001 -0.00009 0.00049 -0.00089 0.00047 -0.00000 -0.00063 0.00012 0.00074 0.00055 0.00076 0.00057 0.00028 -0.00027 0.00042 -0.00013 -0.00008 -0.00036 0.00006 -0.00022 0.00014 0.00100 0.00018 0.00093 -0.00562 -0.00615 0.00823 0.00080 0.00060 0.00076 0.00060 0.00039 0.00055 0.00037 0.00043 0.00094 0.00082 0.00086 0.00074 -0.00018 0.00138 0.00188 -0.00318 -0.00303 -0.00334 1.93065 2.03116 1.90993 2.96138 2.65955 3.70239 1.84031 1.84569 1.81918 3.33426 3.03833 1.81998 2.79460 1.83661 1.84393 1.83631 3.20011 3.54856 1.84009 1.88347 1.81740 1.83244 2.66835 2.60424 2.74758 1.85375 1.83528 1.83069 2.61096 1.69603 2.18833 1.86326 2.84261 2.03653 1.99599 1.91783 1.81823 1.78219 1.82428 1.80848 2.00426 1.79013 2.72234 1.83652 1.81772 1.84499 2.20487 1.70309 1.85677 1.93090 1.94108 1.85495 1.95404 1.86359 1.91497 2.29959 2.92183 3.06472 2.91370 2.99206 3.21322 3.00738 3.19720 3.41116 2.00930 -0.29707 -2.37519 1.60162 -0.23796 -2.10333 1.64266 -0.22271 0.33560 2.24646 -1.56750 0.34336 -0.80258 -2.83547 -0.61781 1.24616 0.92450 -3.08375 -0.68507 0.71503 2.89814 -1.30165 -1.61449 0.56863 2.65202 -0.56654 1.37124 -2.20123 -0.33439 -0.30473 1.56211 2.05693 0.01814 -1.96806 1.40801 -0.65372 -2.77481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.004503 0.001423 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.117439e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 832.6315460424 25 25 25 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) -0.0281511546 0.000000 1.021668 0.000000 1.075160 1.677315 0.000000 2.914076 2.037149 2.995282 0.000000 3.600071 3.181341 3.122412 1.958169 0.000000 3.575413 3.248929 3.213816 2.295572 0.976731 0.000000 2.602331 2.992185 2.959668 4.063290 4.178080 3.522815 0.000000 1.010517 1.614001 1.653800 3.254356 3.757044 3.462042 1.608925 0.000000 4.555825 4.108591 4.032644 2.635200 0.962663 1.556595 5.028509 4.711462 0.000000 3.216522 3.666247 3.708087 4.892555 5.132893 4.459938 0.963090 2.215479 5.978665 0.000000 2.572361 1.567039 2.994367 0.973883 2.841601 3.009023 3.851334 2.918620 3.585817 4.560183 0.000000 2.895700 2.009485 3.439474 1.538546 3.117838 2.992807 3.469667 2.911847 3.836879 4.104948 0.971875 0.000000 3.685077 4.359934 3.090948 5.149206 4.205257 3.761941 2.924410 3.245249 4.841951 3.482930 5.388522 5.408384 0.000000 4.392632 4.929444 3.792164 5.393984 4.189013 3.641245 3.317010 3.899761 4.677823 3.894147 5.745608 5.686307 0.975792 0.000000 3.234499 3.895282 2.912702 4.825763 4.178931 3.613358 1.992187 2.582378 4.913025 2.514929 4.930411 4.824783 0.971738 1.530627 0.000000 2.474805 2.906609 1.406664 3.529746 2.851606 3.068123 3.726802 2.846302 3.575037 4.549302 3.876341 4.356501 2.660225 3.221631 2.928085 0.000000 2.854637 2.968768 1.909420 2.982772 1.960990 2.327712 3.943532 3.194307 2.616593 4.855978 3.543793 4.025046 3.069353 3.378438 3.309871 0.973719 0.000000 2.856328 3.434569 1.912705 4.125360 3.227613 3.172356 3.378548 2.897663 3.913173 4.152595 4.456111 4.759556 1.692171 2.281145 2.126697 0.996836 1.570949 0.000000 5.535696 5.796841 5.040935 5.691812 4.261873 3.521649 4.051068 4.961447 4.465424 4.630423 6.176386 5.934574 2.796512 1.877061 2.962393 4.498819 4.268771 3.747410 0.000000 6.345297 6.619327 5.915882 6.528290 5.149970 4.363495 4.593139 5.689191 5.308795 5.030102 6.977602 6.650686 3.492301 2.567722 3.594258 5.427015 5.227433 4.635535 0.961712 0.000000 5.049902 5.198104 4.695374 5.010674 3.765655 2.903455 3.445983 4.426908 4.039078 4.064574 5.449703 5.115495 2.950578 2.223732 2.835073 4.376771 4.075541 3.744188 0.969687 1.546474 0.000000 3.426773 3.395165 3.740306 3.714251 3.769325 2.939362 1.478603 2.595252 4.474900 2.020534 3.633378 2.994602 3.698025 3.741332 2.889719 4.352805 4.233081 4.081201 3.768530 4.242641 2.914172 0.000000 3.412572 3.008981 3.965571 3.075475 3.789971 3.152792 2.377434 2.816715 4.491702 2.824995 2.780241 1.921755 4.832719 4.968479 4.054114 4.812961 4.593936 4.820792 4.982864 5.503852 4.077583 1.412028 0.000000 4.712228 4.737896 5.033676 5.002753 4.937108 4.020965 2.358216 3.798255 5.519473 2.413136 4.915474 4.168707 4.375022 4.239241 3.557918 5.565324 5.461723 5.142860 3.898989 4.060263 3.073724 1.378127 2.312590 0.000000 3.678133 3.591617 3.595391 3.360372 2.712667 1.764236 2.346607 3.083974 3.274693 3.146535 3.667019 3.243808 3.257090 3.054491 2.771122 3.754499 3.393862 3.466034 2.766664 3.413481 1.887249 1.454189 2.300720 2.316327 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8991,.4768,-1.4827;-2.4216,.0254,-.7297;-1.5607,1.419,-1.0906;-2.5555,-.0868,1.3;-1.1379,1.078,1.9842;-.3837,.501,1.7556;.3677,-.8003,-1.4306;-1.06,-.0758,-1.5904;-1.0226,1.3338,2.9051;.6583,-1.3504,-2.1658;-2.9054,-.6594,.5942;-2.348,-1.4548,.6273;1.4925,1.8888,-1.195;2.1609,1.8257,-.4869;1.2981,.9611,-1.4092;-.9814,2.5359,-.4615;-1.0304,2.346,.4922;-.0152,2.4759,-.6996;3.0101,1.0683,1.006;3.9147,.7441,1.0453;2.4368,.2918,1.0993;.5411,-1.5306,-.1567;-.6418,-2.2212,.1862;1.6321,-2.3711,-.2079;.7487,-.5196,.8677; 0.7277955 0.6649010 0.5011051 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= 326 RedAO= T EigKep= 1.41D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.030249373070 -860.030249373 1 8.574108061180e+02 -3.704816141615e+03 1.154771691236e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.55D+01 1.00D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.49D+00 2.41D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.08D-02 2.15D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.33D-04 9.39D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.24D-07 4.41D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.18D-10 1.48D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.81D-13 3.56D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.78D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.328 0.399 74.441 -1.040 1.432 71.508 91.168 -0.420 89.142 -1.109 2.876 87.576 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4614.100S Tue Apr 25 00:32:17 2023 -24.67046 -24.65293 -24.64504 -19.19661 -19.17564 -19.15803 -19.15398 -19.15304 -19.14662 -19.12911 -6.87239 -1.21359 -1.17276 -1.16455 -1.10499 -1.06511 -1.04961 -1.04220 -1.03771 -1.03527 -1.01470 -0.60414 -0.59970 -0.59251 -0.58764 -0.56656 -0.56421 -0.56118 -0.54254 -0.53352 -0.51782 -0.51025 -0.46894 -0.45473 -0.44468 -0.44084 -0.43684 -0.43350 -0.41896 -0.41681 -0.40966 -0.40157 -0.39286 -0.38191 -0.37534 -0.37032 -0.35357 -0.35314 -0.34835 -0.33870 -0.32557 -0.02732 -0.00322 0.00830 0.03194 0.04233 0.06612 0.07240 0.07620 0.08627 0.09517 0.10669 0.12056 0.12385 0.12911 0.13141 0.13551 0.13718 0.14872 0.15898 0.16967 0.17518 0.17607 0.18257 0.19177 0.19640 0.20285 0.20652 0.21272 0.21881 0.22502 0.23405 0.23579 0.23854 0.24780 0.24890 0.25281 0.26020 0.26806 0.27050 0.27217 0.27974 0.29035 0.29399 0.29912 0.31066 0.31735 0.32400 0.33313 0.34369 0.35623 0.37119 0.38548 0.39742 0.41492 0.42608 0.44722 0.45395 0.45694 0.47569 0.48095 0.49257 0.49507 0.49647 0.50030 0.51003 0.53342 0.53638 0.55280 0.55957 0.56840 0.57508 0.57969 0.59053 0.60332 0.62137 0.62436 0.63901 0.65424 0.66009 0.76399 0.90031 0.91636 0.92340 0.93210 0.94979 0.95601 0.97364 0.98415 0.98936 0.99609 1.00204 1.00445 1.01541 1.02567 1.03676 1.03983 1.06322 1.08560 1.08769 1.10980 1.13139 1.13409 1.17184 1.19399 1.22542 1.23675 1.24976 1.26942 1.29079 1.29462 1.30819 1.32121 1.32582 1.34258 1.35451 1.36404 1.37469 1.37849 1.38961 1.39687 1.40148 1.41984 1.44784 1.45437 1.46110 1.46621 1.47409 1.48513 1.49173 1.51399 1.52370 1.53799 1.55633 1.56294 1.56955 1.58530 1.59799 1.61068 1.65295 1.68441 1.68940 1.71009 1.72993 1.73985 1.75818 1.77957 1.78682 1.81793 1.82878 1.95100 1.98596 2.01426 2.02661 2.05499 2.08373 2.10710 2.13254 2.15201 2.18121 2.19056 2.19784 2.22303 2.25303 2.26519 2.33170 2.35107 2.35255 2.40864 2.42192 2.44931 2.45786 2.48293 2.61192 2.63050 2.64463 2.65708 2.67475 2.68078 2.72233 2.76457 2.76839 2.80722 2.83467 2.93712 3.04200 3.05520 3.07683 3.08936 3.09925 3.10948 3.11924 3.13111 3.14535 3.15487 3.17527 3.18220 3.19432 3.27131 3.27696 3.29864 3.30676 3.31257 3.31656 3.35164 3.46528 3.48653 3.63091 3.65801 3.68223 3.69928 3.70716 3.77843 3.79893 3.80421 3.81421 3.82634 3.83546 3.85227 3.86002 3.86666 3.87459 3.88979 3.89928 3.90107 3.91581 3.92385 3.94641 3.97236 4.07831 4.22011 4.23683 4.34834 4.64123 4.65781 4.94820 4.96982 4.97627 4.99497 5.01889 5.07234 5.19212 5.28735 5.33005 5.35328 5.37685 5.41686 5.44279 5.53781 5.59981 5.62071 5.62664 5.64492 5.66465 5.69933 5.74843 6.32882 6.33942 6.34467 6.39819 6.42771 6.46082 6.55849 6.62627 6.66293 14.54240 49.85296 49.86308 49.87036 49.90373 49.91213 49.92978 49.95811 66.82666 66.83126 66.85116 1-A. Mulliken charges: 1 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.616785 0.420222 0.439212 0.327010 -0.657287 0.298713 -0.890278 0.444332 0.318849 0.318342 -0.568804 0.300260 -0.650139 0.372271 0.309259 -0.635869 0.337732 0.400880 -0.593613 0.277192 0.290043 0.995609 -0.411471 -0.315841 -0.509837 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.686981 -0.039725 -0.571936 0.058467 0.031390 0.102742 -0.026378 0.995609 -0.411471 -0.315841 -0.509837 -0.00000 1.95110194e-01 2.74202913e-01 7.47550829e-01 7.83282992e+01 3.99488312e-01 7.44408237e+01 -1.03964582e+00 1.43162696e+00 7.15076666e+01 -5.5977 -3.6699 -0.0010 -0.0007 -0.0005 1.6364 32.7146 46.3880 62.7061 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7045 46.3808 62.6992 76.3220 79.4822 101.8637 116.6893 135.2345 145.2835 152.7147 166.6577 182.2431 200.0158 211.0770 241.0159 250.6785 283.7059 306.3090 319.5291 340.1331 347.7113 357.4248 382.6279 396.6280 433.3997 448.8937 478.6374 505.0878 508.4649 526.2590 585.4929 617.8823 626.4493 653.9971 682.3363 728.4797 745.4754 773.6925 806.5115 867.1912 877.6136 929.1754 1010.4333 1024.9120 1071.7922 1098.8828 1210.8264 1455.7455 1617.8744 1630.0315 1688.5408 1704.5892 1717.6566 1801.3649 1848.3179 1976.7980 2787.2139 3022.2338 3227.8125 3595.3948 3616.4228 3648.4725 3676.3626 3694.8164 3727.3949 3733.9808 3855.2527 3875.3704 3893.0671 5.8845 7.9400 6.1705 8.5853 8.3817 7.0173 7.1520 6.1082 5.5603 5.6109 6.5229 5.9153 5.5374 5.1554 6.1005 1.1626 6.3056 1.1836 4.0472 1.4204 4.4689 2.0248 1.0652 2.3517 2.6259 1.1178 2.1942 3.5170 4.8399 2.3012 1.0934 1.1108 1.0642 1.0765 1.0738 3.2690 1.2823 1.0785 1.1722 1.2772 1.1068 2.2430 6.1475 1.2117 2.1101 1.0496 2.4569 1.1006 1.0820 1.0776 1.0731 1.0732 1.0663 1.0431 1.0390 1.1246 1.0906 1.0507 1.0673 1.0588 1.0560 1.0568 1.0597 1.0701 1.0687 1.0636 1.0655 1.0699 1.0746 0.0037 0.0101 0.0143 0.0295 0.0312 0.0429 0.0574 0.0658 0.0691 0.0771 0.1067 0.1158 0.1305 0.1353 0.2088 0.0430 0.2990 0.0654 0.2435 0.0968 0.3183 0.1524 0.0919 0.2180 0.2906 0.1327 0.2962 0.5286 0.7372 0.3755 0.2208 0.2499 0.2461 0.2713 0.2946 1.0221 0.4198 0.3804 0.4492 0.5659 0.5023 1.1410 3.6980 0.7499 1.4282 0.7468 2.1223 1.3742 1.6686 1.6870 1.8026 1.8373 1.8536 1.9943 2.0912 2.5892 4.9919 5.6545 6.5519 8.0639 8.1370 8.2880 8.4388 8.6073 8.7483 8.7371 9.3306 9.4668 9.5956 5.1249 0.1975 2.7423 1.1364 1.7044 2.1009 0.8914 2.5658 9.4099 1.5643 3.7933 9.3407 18.3183 10.9956 62.9195 124.1857 75.8175 35.0477 55.9559 34.8687 7.8603 17.9693 21.5501 31.9309 48.4797 52.0685 21.3420 29.5475 1.0631 14.3235 80.0932 64.8315 122.4105 137.9171 388.5774 37.4624 30.9851 189.3382 205.6430 74.6685 51.5325 246.6800 401.7873 128.5766 198.5238 35.1399 333.9222 508.3778 86.2332 80.3894 11.9147 131.7490 2.4318 51.4884 112.5849 2355.9322 1529.2370 826.5458 1126.1350 300.5660 393.0792 214.2180 423.2441 192.9596 268.5649 550.7452 71.7768 112.0608 119.6015 -0.02 -0.03 0.02 0.01 -0.00 0.06 -0.01 -0.02 -0.03 0.11 0.07 0.08 0.19 0.06 -0.04 0.16 0.02 -0.07 0.00 -0.02 -0.03 -0.02 -0.03 0.01 0.28 0.10 -0.07 -0.01 0.01 -0.05 0.06 0.07 0.12 0.03 0.05 0.10 0.01 -0.02 -0.01 -0.06 0.03 0.06 0.03 -0.03 0.01 0.00 0.01 -0.08 0.04 0.03 -0.07 -0.00 0.00 -0.10 -0.24 0.24 0.25 -0.17 0.45 0.47 -0.08 0.11 0.13 -0.00 -0.07 -0.06 -0.04 -0.01 -0.05 -0.06 -0.14 -0.12 0.08 -0.12 -0.03 -0.04 -0.02 0.06 0.05 -0.02 0.12 -0.03 0.00 -0.01 0.15 -0.01 0.15 0.01 0.27 0.02 -0.01 0.25 0.01 -0.05 -0.01 -0.07 -0.04 -0.01 -0.00 0.08 0.34 -0.00 -0.08 -0.02 -0.07 0.20 -0.05 0.16 0.26 -0.01 0.14 0.03 -0.06 0.05 -0.02 -0.12 0.09 0.01 -0.04 -0.01 -0.00 0.05 -0.10 -0.03 0.15 -0.08 0.01 0.01 -0.06 -0.09 -0.22 0.11 -0.12 -0.29 0.08 -0.14 -0.19 0.06 -0.02 0.00 -0.06 0.07 -0.19 -0.14 0.13 0.19 0.01 -0.24 0.04 -0.05 0.04 0.09 0.06 0.02 0.06 0.03 0.13 0.04 0.13 -0.06 -0.07 0.02 -0.08 -0.11 0.14 -0.09 -0.11 0.13 -0.06 -0.09 -0.08 -0.01 0.03 -0.00 -0.11 -0.16 0.16 -0.15 -0.16 -0.05 -0.02 -0.04 -0.03 -0.00 -0.03 -0.05 0.12 -0.11 -0.24 0.09 -0.11 -0.21 0.08 -0.10 -0.22 0.25 -0.06 0.15 0.28 -0.08 0.15 0.22 -0.12 0.05 -0.16 0.16 0.01 -0.16 0.19 0.21 -0.16 0.15 -0.00 -0.03 0.01 -0.03 0.01 -0.04 0.02 0.03 0.08 0.06 -0.10 0.11 -0.10 -0.18 -0.00 -0.06 -0.16 0.01 -0.04 -0.10 -0.03 -0.07 -0.04 -0.03 -0.03 -0.02 -0.05 -0.08 0.01 0.00 -0.12 -0.25 -0.05 -0.07 -0.20 -0.03 -0.07 -0.01 -0.06 -0.08 -0.26 -0.07 -0.07 -0.06 -0.04 -0.01 -0.04 -0.02 -0.02 0.09 -0.17 0.17 0.06 -0.18 0.20 0.05 -0.16 0.15 0.02 -0.08 -0.08 -0.03 -0.05 -0.08 0.03 -0.14 -0.02 0.18 -0.02 0.25 0.20 0.04 0.22 0.23 -0.06 0.19 -0.01 0.07 -0.04 0.08 0.05 0.23 0.02 0.12 -0.16 0.11 0.17 -0.16 0.02 0.28 -0.05 0.00 0.22 -0.09 -0.01 0.26 -0.01 0.08 -0.09 -0.15 0.02 0.02 -0.10 0.02 0.01 -0.06 -0.19 -0.06 0.13 0.01 0.24 0.02 -0.04 -0.03 -0.08 -0.24 -0.03 0.08 0.14 -0.04 -0.21 0.19 -0.01 -0.27 -0.11 -0.05 -0.03 -0.08 -0.04 -0.05 -0.15 -0.06 0.03 -0.01 0.27 0.04 0.00 0.18 0.02 -0.03 0.19 0.02 -0.08 0.04 -0.06 -0.06 0.10 -0.05 -0.03 0.01 -0.01 -0.00 -0.10 0.09 0.10 -0.22 0.20 0.06 -0.01 -0.08 0.03 -0.13 0.10 -0.07 -0.01 0.23 -0.09 -0.02 0.22 -0.02 0.02 0.10 -0.15 -0.22 0.10 -0.14 -0.02 -0.20 -0.12 -0.02 -0.14 -0.01 0.16 0.11 -0.06 0.00 0.21 -0.18 0.00 -0.20 -0.05 0.21 0.05 -0.18 -0.20 0.10 -0.16 -0.19 0.05 0.19 0.04 -0.11 0.15 0.03 -0.07 0.12 0.04 -0.05 0.16 0.09 -0.15 0.18 0.18 -0.13 0.15 0.05 -0.18 0.01 -0.01 -0.00 -0.01 -0.05 0.05 -0.03 0.02 0.03 0.01 0.03 0.03 0.01 -0.00 -0.04 0.01 0.03 -0.10 0.03 -0.10 0.14 0.18 0.02 0.25 0.15 -0.02 0.21 0.08 0.07 0.16 -0.08 -0.14 0.07 -0.07 0.00 -0.13 -0.06 0.06 -0.24 0.07 -0.19 -0.14 0.17 0.02 0.14 -0.01 -0.10 -0.11 -0.09 -0.29 -0.12 -0.06 -0.12 0.04 -0.06 -0.12 0.03 -0.09 -0.01 0.10 -0.07 -0.03 0.08 -0.03 0.00 0.00 -0.06 0.28 0.02 -0.08 0.33 0.02 -0.06 0.21 0.05 0.06 0.03 0.02 0.07 0.07 -0.03 0.10 -0.00 -0.02 0.02 -0.05 -0.06 -0.02 0.03 -0.00 -0.03 -0.12 0.11 0.01 0.10 -0.22 0.04 -0.10 -0.03 0.03 -0.06 -0.01 -0.00 -0.13 -0.10 0.04 0.02 -0.01 0.00 -0.04 0.02 0.01 -0.02 0.02 -0.12 -0.11 -0.02 0.07 -0.11 0.02 -0.00 -0.04 0.03 -0.19 -0.15 -0.01 0.05 -0.00 -0.00 0.04 -0.01 0.03 0.22 0.43 0.00 0.11 0.27 0.10 0.28 0.47 -0.20 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.01 0.17 -0.00 -0.09 -0.09 -0.01 -0.12 -0.16 0.01 -0.16 -0.05 -0.12 -0.05 -0.05 0.01 -0.00 -0.05 0.16 -0.04 -0.04 -0.02 -0.01 0.03 -0.07 0.05 -0.07 0.02 0.04 0.03 0.08 -0.03 -0.05 -0.12 0.20 0.30 0.02 -0.09 -0.25 0.05 -0.03 -0.14 -0.02 0.01 -0.01 0.00 0.08 -0.06 0.07 -0.16 -0.39 0.09 0.00 0.00 -0.01 -0.08 0.33 0.11 -0.38 0.13 0.18 -0.04 -0.05 -0.03 -0.06 -0.05 -0.01 -0.06 -0.05 -0.02 -0.04 0.14 -0.13 -0.06 0.23 -0.13 -0.03 0.09 -0.10 -0.09 -0.08 0.01 -0.10 -0.10 0.01 -0.10 -0.08 -0.01 0.05 -0.02 -0.00 0.09 -0.04 0.01 0.12 0.07 -0.04 0.03 -0.01 0.01 -0.02 -0.07 -0.02 0.08 -0.06 0.10 -0.09 -0.09 -0.16 0.20 0.01 0.03 -0.19 -0.06 0.20 -0.11 0.04 0.20 -0.04 0.02 0.01 0.03 -0.02 -0.02 -0.30 -0.14 0.23 -0.04 0.03 0.00 0.25 -0.01 0.01 0.31 0.02 -0.01 0.07 -0.03 0.00 0.10 0.04 -0.02 0.05 -0.04 0.09 -0.00 0.12 -0.14 -0.06 0.26 -0.13 0.00 0.07 -0.07 0.21 0.17 0.01 0.21 0.16 -0.06 0.22 0.18 0.08 -0.06 -0.01 0.00 -0.08 -0.03 -0.05 -0.10 -0.06 -0.04 -0.05 -0.04 0.01 -0.04 0.01 0.02 0.05 -0.05 0.08 -0.07 0.01 -0.03 0.09 -0.13 -0.01 -0.04 -0.06 0.09 0.04 0.04 0.11 0.08 0.08 -0.00 -0.02 0.07 -0.04 -0.09 -0.07 0.10 0.13 0.08 0.02 0.21 -0.15 -0.05 0.37 -0.04 -0.10 -0.05 -0.07 -0.13 -0.08 -0.09 -0.11 -0.10 -0.07 -0.09 -0.03 0.09 -0.07 -0.01 0.14 -0.06 -0.04 0.04 -0.09 -0.21 -0.25 0.05 -0.23 -0.26 0.26 -0.26 -0.22 -0.03 0.05 0.10 0.01 -0.02 0.24 0.09 -0.07 -0.04 -0.01 0.15 0.08 -0.00 0.17 -0.08 -0.01 0.07 -0.05 -0.09 0.10 -0.08 0.01 -0.33 0.06 0.01 -0.20 0.29 0.21 -0.20 0.26 0.30 0.00 -0.02 -0.02 0.20 -0.10 0.07 -0.23 0.38 0.19 -0.01 -0.01 -0.03 -0.15 0.01 -0.03 -0.10 0.05 0.10 -0.02 -0.05 0.02 -0.01 -0.06 0.00 -0.02 -0.04 -0.01 0.01 -0.02 0.03 -0.06 0.07 0.05 0.02 -0.03 0.08 -0.05 -0.01 -0.03 -0.06 -0.04 -0.02 -0.07 0.00 -0.04 0.06 -0.03 -0.02 0.07 0.01 0.07 0.03 -0.06 -0.22 0.11 -0.05 -0.01 -0.08 0.09 0.00 -0.03 0.09 0.03 0.10 0.10 0.05 0.12 0.04 0.06 -0.12 -0.02 -0.05 -0.09 0.01 -0.03 0.04 -0.02 -0.02 -0.16 0.05 -0.08 -0.18 -0.05 -0.03 0.08 -0.02 -0.01 0.10 0.02 0.08 0.15 0.05 0.03 -0.01 -0.01 0.32 -0.05 -0.11 0.36 0.04 0.02 0.14 0.19 -0.11 -0.10 0.04 0.01 -0.08 0.24 -0.23 0.02 -0.19 0.06 -0.22 -0.15 0.14 -0.42 -0.12 0.01 -0.13 0.02 -0.01 -0.02 0.01 0.03 0.02 -0.00 -0.05 0.01 0.04 0.01 -0.02 0.01 0.00 -0.00 -0.04 0.02 -0.05 0.01 0.03 -0.06 -0.24 -0.22 -0.01 0.23 -0.04 0.26 0.16 -0.07 0.12 -0.02 0.01 0.01 0.02 -0.01 0.04 0.40 -0.10 0.26 -0.06 -0.01 0.00 -0.18 -0.14 -0.11 -0.16 -0.13 -0.15 0.01 -0.02 0.10 -0.05 -0.04 0.16 0.02 -0.01 0.06 0.04 0.10 -0.23 0.03 0.25 -0.20 0.06 0.01 -0.18 -0.04 0.03 -0.05 -0.04 0.02 -0.28 -0.03 0.02 -0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.05 0.04 -0.03 0.01 0.00 0.29 -0.20 -0.01 0.23 -0.17 -0.05 0.09 -0.20 -0.07 0.14 -0.00 -0.05 0.09 -0.06 -0.12 0.10 -0.04 -0.13 -0.10 0.08 0.03 0.39 -0.15 0.09 0.07 -0.08 -0.11 -0.05 0.09 0.04 0.08 -0.04 0.01 -0.01 -0.09 0.09 0.06 -0.13 0.11 0.08 -0.19 0.08 0.00 -0.11 0.08 -0.02 0.03 0.09 -0.04 -0.04 0.07 -0.02 0.07 0.13 -0.09 0.03 -0.14 -0.01 0.29 0.23 0.07 -0.07 -0.03 -0.11 0.08 0.04 -0.08 0.06 0.05 -0.08 0.16 -0.11 -0.09 0.03 0.06 -0.02 0.02 -0.00 -0.02 0.02 -0.00 -0.01 0.02 -0.00 -0.01 -0.01 0.01 -0.01 0.01 0.02 0.01 0.03 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.02 -0.01 0.02 0.02 0.08 0.04 -0.07 0.01 0.01 0.03 0.00 0.00 -0.02 -0.02 0.02 -0.02 0.01 -0.01 0.01 0.01 -0.03 -0.07 0.10 0.36 0.87 0.20 -0.17 -0.09 0.01 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.02 0.01 -0.00 -0.01 -0.21 -0.09 0.07 -0.13 -0.11 0.19 -0.31 -0.15 -0.05 -0.04 0.06 -0.10 0.00 0.06 0.01 0.03 0.11 -0.02 0.01 -0.03 -0.01 -0.16 0.00 0.03 0.02 0.04 0.02 -0.01 -0.02 -0.03 -0.01 0.07 -0.14 -0.02 0.06 -0.11 0.34 -0.15 0.05 0.25 -0.25 0.12 0.22 -0.10 0.02 -0.20 0.13 0.14 -0.14 0.07 0.14 -0.24 0.17 0.13 -0.09 0.04 -0.12 -0.08 0.07 -0.12 -0.08 0.03 -0.09 0.06 -0.01 -0.02 0.01 0.02 -0.06 0.06 -0.02 0.07 0.07 -0.03 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.03 0.01 -0.03 -0.01 0.01 0.00 0.03 0.05 0.05 -0.03 -0.01 -0.01 0.01 -0.01 0.04 -0.08 0.02 0.01 -0.17 -0.10 -0.00 0.01 0.01 -0.02 0.00 0.01 -0.03 -0.01 0.02 -0.03 -0.22 -0.15 0.16 -0.03 0.07 -0.20 0.02 -0.01 0.01 0.04 -0.01 0.01 0.01 -0.02 -0.03 -0.03 -0.03 0.03 0.19 0.52 -0.35 0.46 -0.39 0.01 -0.00 0.02 0.01 -0.02 0.01 -0.03 0.01 0.02 0.02 0.03 -0.02 0.01 0.09 0.16 -0.21 0.03 0.19 -0.32 0.04 0.21 -0.10 -0.15 -0.09 0.26 -0.06 -0.07 0.02 -0.09 -0.10 0.01 -0.01 0.02 0.01 0.11 0.13 -0.06 0.25 0.34 -0.13 -0.22 -0.06 -0.02 -0.05 -0.10 0.24 0.07 -0.01 0.20 0.13 -0.05 -0.02 0.05 -0.11 0.05 0.14 -0.03 -0.09 -0.13 0.03 -0.01 -0.16 -0.19 -0.04 -0.13 0.07 0.02 -0.02 -0.00 -0.01 0.02 0.11 -0.12 0.07 -0.07 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.03 -0.01 -0.02 0.04 0.04 0.01 -0.01 -0.01 -0.00 0.04 0.03 0.02 0.10 0.02 0.00 -0.02 -0.37 0.05 0.12 -0.04 -0.05 0.02 -0.15 -0.15 -0.11 0.01 -0.06 -0.04 -0.05 -0.02 -0.05 0.56 0.51 -0.22 0.18 -0.03 0.01 0.02 0.02 -0.04 0.22 0.16 0.07 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.01 0.01 0.01 -0.01 0.02 -0.13 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.00 0.02 0.03 0.01 0.03 -0.01 0.04 0.00 -0.00 -0.01 -0.02 0.05 0.03 0.03 0.04 -0.03 -0.03 -0.04 0.04 -0.01 -0.02 0.05 0.01 -0.02 0.08 -0.04 0.01 0.01 -0.14 0.02 0.03 -0.01 -0.04 0.01 -0.04 -0.04 -0.10 0.14 0.19 0.11 0.03 0.06 0.08 0.36 0.30 -0.13 0.12 0.29 0.02 -0.00 0.05 -0.06 -0.03 0.03 0.02 0.04 -0.03 -0.02 -0.09 0.00 0.10 -0.05 -0.05 0.14 -0.03 -0.02 -0.01 0.02 -0.11 -0.02 -0.04 -0.00 -0.06 -0.03 -0.02 0.00 0.11 0.35 -0.23 0.28 -0.26 -0.06 -0.00 -0.00 0.01 0.11 -0.14 0.10 -0.10 -0.13 -0.05 -0.12 0.14 -0.12 -0.02 0.05 -0.03 0.01 -0.01 -0.05 0.03 0.04 0.06 0.06 0.00 -0.02 0.02 0.03 0.00 -0.02 0.00 -0.10 0.10 -0.07 -0.06 -0.09 0.03 -0.19 -0.16 -0.48 0.17 0.66 0.09 0.05 -0.02 -0.03 0.05 -0.02 -0.03 0.03 0.05 0.00 -0.03 -0.04 -0.04 0.05 -0.03 0.00 0.03 -0.04 0.01 0.00 -0.04 0.13 0.03 -0.03 0.04 0.01 0.00 -0.00 0.00 0.08 0.22 -0.10 0.18 -0.13 0.06 -0.01 -0.01 -0.02 -0.01 0.04 0.09 0.02 0.01 -0.07 -0.10 -0.03 0.04 -0.00 0.01 0.01 0.02 0.01 0.04 0.01 0.02 -0.03 0.28 -0.14 -0.02 0.01 -0.03 -0.00 0.18 0.01 0.46 0.01 -0.03 -0.02 -0.02 -0.00 -0.04 -0.31 0.52 -0.12 0.25 0.06 0.02 -0.01 0.00 0.00 -0.23 -0.16 -0.13 0.01 -0.00 0.00 0.01 0.06 0.00 -0.04 -0.02 0.13 -0.00 0.02 -0.00 0.09 -0.21 -0.04 -0.02 0.07 -0.07 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 -0.02 -0.09 -0.02 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.05 -0.10 -0.12 -0.01 -0.08 -0.07 -0.05 -0.18 -0.15 -0.11 0.05 0.02 -0.02 0.01 -0.00 -0.04 0.04 -0.13 -0.06 0.02 0.02 -0.05 -0.11 -0.15 0.16 -0.00 -0.02 0.56 0.35 0.01 -0.02 -0.03 0.04 0.01 -0.00 0.16 -0.04 0.01 -0.01 -0.00 0.11 -0.03 -0.24 -0.02 0.33 0.12 0.12 0.08 0.13 0.11 0.07 0.11 0.15 0.07 -0.02 -0.01 0.01 0.01 0.06 -0.13 0.05 -0.07 -0.06 -0.01 -0.03 0.00 -0.01 -0.03 -0.03 0.00 -0.00 0.06 0.06 0.01 -0.05 0.09 0.08 0.11 0.08 0.06 0.06 0.15 0.11 0.15 -0.01 -0.07 0.06 -0.03 0.02 0.02 -0.07 0.04 -0.19 -0.09 -0.00 0.04 0.01 0.02 -0.03 0.14 -0.17 0.05 0.55 0.36 0.03 0.03 0.03 -0.03 -0.03 -0.01 -0.08 0.05 -0.01 -0.03 0.07 0.21 -0.03 -0.07 -0.08 0.39 -0.09 -0.13 -0.06 -0.13 0.02 -0.03 -0.07 -0.01 -0.02 -0.02 -0.01 0.01 0.00 0.03 -0.11 0.03 -0.06 -0.17 -0.06 -0.03 -0.01 -0.06 -0.05 -0.03 0.00 0.06 0.04 0.11 0.00 -0.05 0.01 0.00 0.02 -0.05 -0.01 -0.04 -0.01 0.01 0.03 -0.36 0.31 -0.10 0.04 -0.01 -0.02 0.03 -0.14 0.30 -0.01 0.01 0.02 0.02 0.00 0.05 -0.39 -0.05 0.04 -0.04 0.05 -0.03 -0.02 -0.01 0.00 0.46 0.32 0.18 0.00 -0.01 0.00 -0.01 0.14 0.02 0.02 -0.05 0.18 -0.01 0.00 -0.01 0.16 -0.12 -0.02 -0.04 0.06 -0.14 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.02 -0.03 -0.09 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.03 0.00 0.01 -0.01 -0.01 -0.04 -0.01 -0.01 -0.03 -0.02 0.02 -0.01 -0.07 0.00 -0.04 0.21 -0.16 0.04 -0.02 0.01 0.01 -0.03 0.05 -0.13 0.04 0.04 0.07 0.06 0.05 0.13 0.15 -0.02 -0.00 -0.42 -0.02 -0.07 0.02 -0.00 0.01 -0.19 -0.15 -0.12 -0.01 -0.01 -0.01 0.07 0.42 -0.06 0.17 -0.14 0.37 0.02 0.00 0.01 -0.00 0.03 0.02 0.01 -0.06 -0.00 -0.01 -0.00 0.02 0.02 0.05 -0.10 0.06 -0.09 -0.36 0.02 -0.08 -0.00 -0.09 0.09 0.05 0.12 0.00 -0.01 -0.07 -0.07 -0.09 -0.04 -0.01 -0.01 0.07 -0.12 0.01 -0.08 -0.01 0.02 -0.12 0.09 -0.02 -0.01 0.00 0.00 0.03 0.06 -0.02 0.19 0.03 -0.11 0.01 0.11 -0.14 0.02 -0.00 -0.00 -0.19 -0.33 0.01 -0.01 -0.00 -0.00 -0.03 -0.01 0.21 -0.02 -0.02 0.01 0.06 0.33 -0.04 0.37 -0.11 0.04 0.01 0.03 0.02 0.01 0.10 0.03 -0.00 -0.13 -0.01 -0.00 0.00 0.02 -0.02 -0.04 -0.04 -0.02 -0.05 -0.52 -0.12 0.05 -0.01 -0.05 -0.15 0.07 -0.11 0.16 0.02 0.12 -0.06 0.01 -0.04 0.01 -0.02 -0.05 0.02 -0.01 -0.02 0.00 -0.01 -0.08 0.04 0.01 0.01 -0.01 -0.01 0.04 0.07 -0.09 0.07 -0.22 0.18 -0.06 -0.02 0.01 0.06 -0.06 0.00 -0.02 -0.47 0.33 -0.00 -0.01 0.01 0.10 0.06 0.01 -0.00 -0.00 -0.01 0.02 0.38 -0.00 0.22 -0.12 0.29 0.01 0.02 0.02 0.05 0.02 0.02 -0.01 -0.02 -0.04 -0.02 -0.02 0.01 0.01 0.06 -0.07 0.04 -0.09 -0.24 0.01 0.00 0.15 -0.08 -0.03 -0.15 0.01 -0.00 -0.18 0.03 0.24 0.08 0.02 0.00 0.01 0.04 -0.03 0.00 -0.01 -0.00 0.02 0.02 -0.01 -0.00 -0.00 0.01 0.00 -0.06 -0.04 -0.07 -0.09 -0.02 -0.11 0.02 0.02 -0.05 0.09 -0.07 0.01 -0.14 -0.06 -0.10 0.00 0.01 -0.01 -0.09 -0.05 0.05 -0.00 -0.01 -0.01 0.05 0.57 -0.02 0.21 -0.19 0.54 -0.00 -0.01 0.00 0.12 -0.03 0.01 -0.04 0.01 -0.12 -0.02 -0.01 0.01 0.03 0.10 -0.11 0.08 -0.11 -0.25 0.04 0.06 -0.04 0.15 0.05 -0.03 -0.07 -0.06 0.03 -0.04 -0.00 0.11 -0.01 0.00 -0.00 0.04 -0.06 -0.01 -0.07 0.01 0.03 0.04 -0.03 0.01 -0.01 0.03 0.01 -0.20 -0.21 -0.03 0.02 -0.00 -0.00 0.04 0.06 -0.01 0.07 -0.11 0.04 -0.08 -0.04 -0.01 0.02 0.00 -0.00 -0.19 -0.13 0.09 0.00 0.00 -0.00 -0.17 0.09 0.17 0.05 -0.04 0.13 -0.01 0.00 0.01 0.44 -0.22 -0.01 -0.10 0.15 -0.37 -0.00 -0.01 -0.03 0.00 0.01 0.06 -0.01 0.06 0.54 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.02 -0.00 0.03 0.00 -0.01 0.00 -0.02 -0.00 -0.09 0.18 0.05 0.07 -0.01 -0.10 0.00 -0.16 0.14 0.00 -0.01 -0.01 0.09 0.11 0.00 0.03 -0.00 -0.02 -0.04 -0.10 0.08 -0.06 0.02 -0.01 -0.11 -0.07 -0.03 -0.02 0.01 0.02 0.25 0.17 -0.42 0.00 0.01 -0.02 0.07 0.18 -0.07 -0.04 -0.07 0.32 0.01 0.00 0.00 -0.23 0.03 -0.00 0.05 -0.02 0.19 -0.02 -0.02 -0.02 0.01 0.06 -0.06 0.04 0.02 0.55 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.02 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.02 0.01 0.06 -0.19 -0.08 -0.09 0.00 0.12 0.04 0.23 -0.23 0.01 -0.02 0.00 0.12 0.11 0.05 -0.02 0.00 0.00 0.06 0.12 -0.07 -0.01 0.20 -0.06 0.05 0.05 -0.00 0.00 -0.02 -0.01 -0.10 -0.07 0.36 -0.00 0.00 -0.02 -0.07 0.19 0.06 0.29 -0.07 0.01 0.00 -0.00 0.00 -0.23 0.30 0.04 0.03 -0.32 0.14 -0.00 -0.01 -0.02 0.01 0.03 -0.01 0.02 0.03 0.40 -0.01 -0.02 -0.00 -0.01 0.01 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 -0.06 0.09 0.01 -0.05 0.01 -0.04 0.03 -0.13 0.11 -0.00 0.01 -0.00 -0.04 -0.04 -0.00 -0.03 0.01 0.01 0.02 -0.03 0.07 0.00 -0.04 0.01 0.26 0.14 0.03 -0.01 0.01 0.02 0.15 0.10 -0.33 -0.02 -0.02 0.00 -0.24 0.18 0.22 0.59 -0.06 -0.35 0.00 0.03 0.01 0.05 -0.08 -0.00 -0.04 -0.25 -0.09 0.01 0.00 -0.00 -0.01 -0.04 0.05 -0.03 0.02 -0.07 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.27 -0.04 -0.24 0.00 -0.07 0.22 0.37 0.20 -0.33 -0.03 -0.02 0.02 0.12 0.23 -0.14 0.01 -0.01 -0.01 -0.02 -0.07 0.10 0.19 0.15 -0.06 0.01 0.01 -0.02 -0.03 -0.02 0.02 0.22 0.14 -0.21 0.01 -0.00 0.01 -0.03 -0.04 0.04 -0.07 0.01 0.01 -0.01 -0.02 0.01 0.29 0.26 0.07 -0.06 0.14 -0.23 0.00 0.00 -0.00 -0.01 -0.04 0.02 -0.02 0.02 -0.04 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.12 -0.02 -0.11 0.03 -0.03 0.11 0.15 0.07 -0.12 0.01 0.02 -0.01 -0.38 -0.56 0.20 0.02 -0.09 0.16 -0.05 -0.07 0.06 0.05 0.06 -0.02 0.11 -0.21 0.29 0.01 -0.00 0.00 -0.07 -0.05 -0.02 0.00 0.01 -0.00 0.06 -0.01 -0.05 -0.04 0.00 0.03 -0.00 0.00 -0.00 -0.11 0.25 0.04 0.03 -0.08 0.12 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.05 -0.00 0.10 0.05 0.14 0.07 -0.05 -0.13 0.09 0.00 -0.02 -0.13 -0.14 -0.00 0.01 -0.00 0.15 0.00 0.12 -0.04 0.03 -0.09 -0.20 -0.05 0.13 -0.02 -0.03 0.01 0.44 0.67 -0.22 -0.00 -0.02 0.05 0.03 0.07 -0.06 -0.07 -0.05 0.02 0.05 -0.06 0.10 -0.00 0.00 -0.01 -0.02 -0.00 0.15 -0.01 -0.00 0.01 0.00 0.01 -0.00 0.06 -0.00 -0.06 0.00 -0.01 0.00 0.15 -0.22 -0.03 -0.04 0.11 -0.16 0.00 0.00 -0.00 -0.01 -0.03 0.00 -0.01 0.03 0.09 -0.01 0.02 0.02 0.05 0.03 -0.01 -0.03 0.02 0.00 -0.02 -0.05 -0.05 -0.00 -0.00 -0.03 0.11 -0.01 0.05 0.04 -0.10 0.18 -0.27 -0.24 0.34 0.01 -0.02 -0.02 0.06 0.00 0.11 -0.00 0.01 -0.00 -0.02 0.00 -0.11 -0.10 0.10 -0.04 -0.07 -0.05 0.01 0.01 0.02 -0.00 -0.04 -0.01 -0.07 0.02 0.00 -0.02 -0.29 -0.03 0.28 -0.13 -0.00 0.11 -0.01 -0.03 0.01 0.12 0.61 0.13 -0.03 0.03 -0.10 0.01 0.00 -0.01 -0.02 -0.06 0.09 -0.05 0.04 -0.08 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.07 -0.06 0.00 0.04 -0.07 0.15 -0.08 -0.10 0.13 0.00 -0.00 -0.01 -0.03 -0.06 0.06 -0.02 0.03 -0.02 -0.02 0.00 -0.15 -0.03 0.03 -0.01 0.08 -0.05 0.08 0.00 0.01 0.00 -0.01 0.00 -0.07 -0.03 -0.00 0.04 0.54 0.04 -0.50 0.23 0.00 -0.21 -0.02 -0.01 -0.00 0.25 0.25 0.06 -0.06 0.07 -0.14 -0.02 -0.01 0.01 0.02 0.10 -0.14 0.08 -0.06 0.14 0.01 0.05 0.05 -0.02 -0.01 0.00 0.02 -0.03 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.08 -0.03 -0.09 -0.44 0.10 -0.01 -0.13 -0.11 0.16 0.00 0.00 -0.01 0.01 -0.01 0.04 0.02 -0.06 0.02 0.29 0.29 0.46 -0.05 0.01 -0.00 0.01 0.27 -0.22 0.01 0.01 -0.00 -0.01 -0.00 -0.03 -0.00 0.01 0.01 0.19 -0.10 -0.18 -0.10 0.04 -0.01 0.00 -0.01 0.00 0.11 0.12 0.03 -0.03 -0.25 -0.10 -0.00 -0.00 0.01 0.02 0.05 -0.04 0.02 -0.03 0.02 -0.02 -0.08 -0.07 0.02 0.01 -0.00 -0.03 0.03 0.00 0.01 0.02 0.03 0.00 -0.00 0.01 0.40 -0.27 0.18 -0.32 0.09 -0.08 0.17 0.03 -0.10 -0.00 0.01 0.00 -0.05 -0.05 -0.01 -0.02 0.00 -0.01 0.24 0.43 -0.32 0.06 -0.01 -0.00 -0.00 -0.09 0.07 -0.04 0.00 0.02 0.19 0.14 -0.28 0.01 0.01 -0.00 -0.03 -0.06 0.03 -0.17 0.02 0.09 0.01 -0.01 -0.00 0.00 -0.05 -0.01 -0.00 -0.15 -0.02 0.00 0.00 0.00 -0.01 -0.03 0.02 -0.01 0.01 -0.05 0.02 0.03 0.05 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.37 0.11 -0.25 -0.29 0.08 -0.05 -0.12 -0.03 0.08 0.00 -0.00 -0.01 0.03 0.06 -0.02 -0.02 0.03 -0.12 0.14 0.00 0.52 0.01 -0.05 0.00 0.23 -0.15 0.11 0.03 0.01 -0.01 -0.11 -0.08 0.13 0.02 0.01 -0.01 -0.07 0.00 0.07 -0.18 0.01 0.13 0.00 0.00 0.00 -0.02 -0.07 -0.02 -0.01 -0.25 -0.05 -0.00 0.00 -0.00 -0.03 -0.08 0.03 -0.02 0.02 -0.04 0.06 0.12 0.26 -0.03 -0.02 -0.01 0.02 -0.03 -0.02 -0.01 -0.04 -0.05 0.02 0.00 -0.02 -0.01 0.04 0.05 -0.20 0.09 -0.19 0.01 0.03 -0.04 -0.00 -0.01 0.00 0.05 0.08 -0.02 -0.02 -0.08 0.12 0.12 0.16 0.42 0.01 0.02 -0.01 0.12 -0.01 0.13 -0.00 -0.00 0.00 -0.12 -0.10 0.19 -0.01 -0.01 -0.00 -0.05 0.03 0.05 0.00 0.00 0.02 0.02 -0.03 0.00 -0.04 0.12 0.02 0.02 0.29 0.04 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.00 -0.00 -0.09 0.23 0.47 -0.36 -0.14 -0.11 0.06 0.03 -0.06 0.02 -0.02 -0.03 0.02 -0.02 0.01 -0.01 0.18 0.21 0.30 -0.04 0.04 -0.37 0.08 0.10 -0.14 0.00 -0.00 -0.00 -0.04 -0.06 0.03 0.01 -0.01 -0.03 0.12 0.11 0.23 0.01 0.04 -0.02 0.02 0.18 -0.16 -0.01 -0.02 -0.00 0.01 -0.00 0.06 -0.02 -0.02 0.00 -0.05 0.08 0.04 0.20 -0.03 -0.11 0.01 -0.06 0.00 -0.05 0.26 0.05 0.03 0.59 0.09 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.02 0.04 -0.03 0.08 0.00 0.00 -0.01 -0.02 0.02 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.07 -0.14 -0.04 0.19 -0.10 0.23 -0.01 -0.03 0.03 -0.00 -0.00 0.00 0.03 0.06 -0.02 0.01 -0.05 0.00 -0.14 -0.13 -0.27 -0.00 -0.02 0.00 -0.23 0.53 -0.50 -0.00 0.01 0.00 -0.04 -0.03 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.03 -0.00 0.02 -0.13 -0.03 -0.02 -0.23 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.27 -0.01 0.09 -0.05 -0.02 0.00 -0.09 0.06 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 0.02 -0.17 -0.39 -0.38 -0.06 -0.07 0.33 -0.08 -0.11 0.15 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.14 0.24 -0.04 -0.03 -0.01 0.01 0.00 0.04 -0.03 0.01 0.02 0.00 0.00 0.02 -0.09 -0.01 -0.01 -0.00 -0.06 0.06 0.05 0.12 -0.02 -0.06 0.03 -0.01 -0.02 -0.22 -0.16 -0.06 0.09 0.52 0.20 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.01 -0.05 -0.11 0.02 -0.03 -0.02 -0.02 0.03 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.05 0.08 -0.02 0.04 0.04 0.09 -0.03 0.02 -0.00 0.28 -0.62 0.60 0.00 0.00 -0.00 -0.03 -0.02 0.03 -0.00 -0.00 0.00 0.01 0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.02 0.00 0.01 0.07 0.02 0.00 -0.00 0.00 0.02 0.06 -0.02 -0.02 0.01 -0.01 0.25 -0.21 -0.08 -0.03 0.00 0.01 -0.08 0.06 0.01 -0.01 0.02 0.01 -0.04 0.00 -0.06 0.38 -0.01 0.28 0.35 -0.21 0.52 0.05 0.03 -0.05 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 0.12 0.08 0.51 0.04 -0.03 0.01 0.07 -0.05 0.05 -0.01 -0.00 -0.00 0.04 0.03 -0.02 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.02 -0.00 0.02 -0.01 0.02 -0.01 -0.01 -0.14 -0.03 0.03 -0.06 0.05 -0.00 0.00 -0.00 -0.01 -0.02 0.00 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 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 0.01 -0.08 0.03 -0.06 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.03 0.02 -0.06 0.01 0.23 0.62 -0.10 -0.59 0.42 -0.05 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.01 -0.01 -0.04 0.07 -0.09 0.03 -0.05 0.02 -0.04 0.25 0.09 0.69 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.53 -0.34 0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.05 0.04 0.11 -0.00 0.00 -0.00 -0.01 -0.02 0.00 0.03 -0.01 0.01 -0.00 -0.00 -0.00 0.07 0.01 -0.00 0.02 0.00 0.09 -0.00 0.00 -0.00 -0.01 -0.02 0.00 0.02 -0.01 0.02 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 0.01 -0.09 0.07 0.00 0.10 -0.10 -0.06 -0.32 0.35 -0.13 -0.00 -0.00 -0.00 0.04 0.05 0.02 -0.00 -0.00 -0.00 0.10 0.15 -0.06 0.02 -0.01 -0.00 0.00 -0.01 0.01 0.03 -0.01 0.03 -0.23 -0.18 -0.37 -0.01 0.02 -0.01 -0.02 -0.29 0.00 0.21 -0.09 0.20 -0.03 0.00 -0.02 0.34 -0.01 0.01 0.08 -0.06 0.39 0.00 -0.00 0.00 0.02 0.05 -0.00 -0.06 0.04 -0.03 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 0.04 -0.03 0.02 -0.03 0.05 0.03 -0.31 0.34 -0.13 -0.01 0.00 -0.01 0.06 0.03 0.12 0.00 -0.00 0.00 -0.03 -0.05 0.01 0.08 -0.06 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.03 -0.22 -0.17 -0.37 0.02 -0.03 0.02 0.01 0.46 0.02 -0.32 0.14 -0.31 0.01 -0.00 0.01 -0.19 0.01 -0.00 -0.04 0.02 -0.20 -0.00 0.00 -0.00 -0.02 -0.06 0.01 0.07 -0.05 0.04 -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 0.00 0.00 -0.05 0.03 -0.01 -0.02 -0.09 -0.05 0.11 -0.12 0.05 0.00 -0.00 0.00 -0.03 -0.00 -0.09 0.00 -0.00 0.00 0.04 0.06 -0.03 -0.05 0.04 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.08 0.06 0.13 0.02 -0.03 0.01 -0.04 0.43 0.05 -0.28 0.12 -0.27 -0.03 0.00 -0.03 0.47 -0.01 0.01 0.12 -0.07 0.55 -0.00 0.00 -0.00 -0.01 -0.03 0.00 0.04 -0.02 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 -0.01 -0.04 0.01 -0.35 0.48 0.06 0.29 -0.18 0.08 0.04 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.32 0.52 -0.26 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.12 0.00 -0.00 0.00 0.01 0.06 -0.00 -0.07 0.03 -0.05 0.00 0.00 0.01 -0.14 -0.01 -0.01 -0.05 -0.04 -0.18 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -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 -0.03 0.00 0.02 0.02 -0.43 -0.23 0.64 0.15 -0.47 -0.00 -0.05 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.08 0.17 0.18 -0.01 0.01 -0.00 0.02 -0.01 0.01 -0.00 0.01 0.00 0.02 0.02 -0.02 0.00 -0.00 0.00 0.01 0.03 -0.00 -0.05 0.01 -0.02 -0.01 0.00 0.02 0.04 0.09 0.04 -0.03 -0.11 -0.10 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 -0.01 -0.08 -0.01 0.04 0.16 -0.04 0.11 0.91 0.28 0.00 0.00 -0.03 -0.00 -0.00 0.00 0.02 0.01 0.01 -0.01 0.00 -0.00 -0.06 0.06 -0.05 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.02 -0.00 -0.01 0.01 0.00 0.08 0.04 0.05 0.11 0.06 0.09 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.01 -0.05 -0.54 -0.40 0.64 0.02 0.09 0.04 0.01 0.02 0.05 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.28 0.19 0.05 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.02 -0.04 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 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 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.03 -0.01 -0.20 -0.15 0.24 0.04 0.15 0.05 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.75 -0.51 -0.16 -0.00 -0.00 -0.00 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 0.01 0.03 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.08 -0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.06 -0.03 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.02 0.02 0.01 -0.00 -0.00 0.00 0.08 -0.05 -0.02 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 0.06 -0.01 0.05 0.00 -0.05 -0.02 -0.06 0.00 0.02 -0.02 -0.00 0.02 0.95 -0.01 -0.25 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -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 -0.01 -0.00 -0.01 -0.01 0.07 0.13 0.16 -0.04 0.03 0.00 0.69 -0.53 -0.22 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.00 0.05 0.16 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.14 -0.00 -0.15 0.02 0.06 0.02 -0.00 0.00 -0.01 -0.02 -0.04 0.24 0.04 -0.00 -0.02 -0.00 -0.01 0.00 -0.02 0.01 -0.00 0.06 0.09 -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 0.03 0.06 0.08 -0.01 0.01 0.00 0.18 -0.14 -0.05 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.01 -0.04 0.64 -0.01 0.67 -0.06 -0.20 -0.07 0.00 -0.00 0.00 0.01 0.01 -0.07 -0.08 0.01 0.02 0.00 0.01 -0.00 0.04 -0.02 0.01 -0.06 -0.08 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 0.03 0.03 -0.05 0.01 0.02 0.01 0.25 0.47 0.56 0.00 -0.00 -0.00 -0.05 0.04 0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 -0.02 -0.03 0.14 -0.24 -0.01 0.01 0.00 0.01 -0.08 0.00 -0.09 -0.00 -0.02 -0.00 -0.00 -0.01 0.03 0.04 0.09 -0.53 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 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 -0.01 -0.01 -0.01 -0.01 0.13 0.26 0.31 0.01 -0.01 -0.00 -0.22 0.17 0.07 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.02 0.00 -0.02 0.18 -0.29 0.00 -0.01 -0.00 -0.01 0.06 -0.00 0.07 0.02 0.07 0.02 0.01 0.01 -0.05 -0.05 -0.13 0.76 -0.02 0.00 -0.01 0.00 0.00 -0.00 0.02 -0.01 0.00 -0.04 -0.05 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 -0.01 -0.02 -0.02 -0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 -0.00 -0.00 -0.03 0.02 0.00 -0.00 0.00 0.00 -0.01 0.02 0.03 -0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 -0.05 -0.02 0.12 -0.03 0.12 0.19 0.89 0.23 -0.00 -0.00 0.01 0.01 0.02 -0.11 0.04 -0.00 -0.01 0.01 0.01 -0.00 0.08 -0.02 0.00 -0.16 -0.20 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 0.01 -0.00 -0.00 -0.00 0.11 0.17 0.22 0.00 -0.00 -0.00 -0.04 0.03 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.02 -0.05 -0.01 -0.39 0.60 -0.02 0.01 0.01 0.01 -0.08 0.01 -0.08 -0.02 -0.10 -0.02 0.00 0.00 -0.01 -0.01 -0.02 0.09 -0.01 0.00 0.00 0.01 0.03 -0.00 0.17 -0.04 0.01 -0.35 -0.45 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 -0.01 -0.01 0.01 0.00 0.00 0.00 0.09 0.14 0.18 0.01 -0.00 -0.00 -0.11 0.09 0.04 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.01 -0.04 -0.01 -0.30 0.45 -0.02 -0.01 -0.01 -0.01 0.10 -0.01 0.11 0.04 0.20 0.05 0.00 0.00 -0.00 -0.01 -0.01 0.07 0.00 0.00 -0.00 -0.01 -0.04 0.00 -0.22 0.06 -0.01 0.43 0.56 -0.07 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 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.05 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.30 0.56 0.77 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -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 0.00 -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 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.02 -0.06 -0.13 0.09 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.10 0.27 0.94 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 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 0.02 -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 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.05 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -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 -0.07 0.00 -0.00 0.90 -0.30 0.04 0.15 0.24 -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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 298.150 1.00000 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 11.00931 18.99840 18.99840 18.99840 194.07847 2479.73655 2714.30049 3601.52216 0.99106 0.13332 -0.00414 -0.13325 0.99098 0.01434 0.00601 -0.01366 0.99989 asymmetric 1 0.03493 0.03191 0.02405 0.72780 0.66490 0.50111 502083.1 47.05 66.73 90.21 109.81 114.36 146.56 167.89 194.57 209.03 219.72 239.78 262.21 287.78 303.69 346.77 360.67 408.19 440.71 459.73 489.38 500.28 514.25 550.52 570.66 623.57 645.86 688.65 726.71 731.57 757.17 842.39 888.99 901.32 940.96 981.73 1048.12 1072.57 1113.17 1160.39 1247.69 1262.69 1336.88 1453.79 1474.62 1542.07 1581.05 1742.11 2094.49 2327.76 2345.25 2429.43 2452.52 2471.32 2591.76 2659.32 2844.17 4010.18 4348.32 4644.10 5172.97 5203.23 5249.34 5289.47 5316.02 5362.89 5372.37 5546.85 5575.79 5601.26 0.191233 0.210641 0.211585 0.144506 -859.839016 -859.819609 -859.818665 -859.885743 132.179 67.889 141.178 0.000 0.000 0.000 0.889 2.981 41.695 0.889 2.981 31.561 130.402 61.927 67.923 1 0.594 1.983 5.658 2 0.595 1.979 4.966 3 0.597 1.972 4.370 4 0.599 1.965 3.983 5 0.600 1.963 3.904 6 0.604 1.948 3.418 7 0.608 1.936 3.154 8 0.613 1.918 2.870 9 0.617 1.908 2.733 10 0.619 1.900 2.638 11 0.624 1.883 2.473 12 0.630 1.864 2.305 13 0.638 1.840 2.133 14 0.643 1.824 2.034 15 0.658 1.778 1.795 16 0.663 1.762 1.726 17 0.682 1.704 1.511 18 0.697 1.662 1.382 19 0.705 1.636 1.313 20 0.720 1.595 1.212 21 0.725 1.580 1.177 22 0.733 1.560 1.133 23 0.752 1.507 1.029 24 0.763 1.477 0.975 25 0.794 1.397 0.848 26 0.808 1.363 0.799 27 0.835 1.297 0.714 28 0.860 1.239 0.646 29 0.864 1.231 0.637 30 0.881 1.192 0.596 31 0.943 1.063 0.475 32 0.978 0.994 0.420 0.340182e-66 -66.468289 -153.048890 0.311073e+22 21.492862 49.489144 0.181623e-80 -80.740829 -185.912629 1 0.632971e+01 0.801384 1.845254 2 0.445859e+01 0.649197 1.494832 3 0.329248e+01 0.517524 1.191642 4 0.269985e+01 0.431340 0.993197 5 0.259127e+01 0.413513 0.952148 6 0.201399e+01 0.304058 0.700120 7 0.175262e+01 0.243687 0.561111 8 0.150548e+01 0.177674 0.409110 9 0.139755e+01 0.145367 0.334719 10 0.132671e+01 0.122777 0.282704 11 0.121053e+01 0.082974 0.191055 12 0.110124e+01 0.041884 0.096441 13 0.996891e+00 -0.001352 -0.003114 14 0.940558e+00 -0.026615 -0.061282 15 0.813181e+00 -0.089813 -0.206801 16 0.778322e+00 -0.108841 -0.250615 17 0.676347e+00 -0.169830 -0.391049 18 0.618643e+00 -0.208560 -0.480227 19 0.588476e+00 -0.230272 -0.530220 20 0.545872e+00 -0.262909 -0.605371 21 0.531397e+00 -0.274581 -0.632246 22 0.513685e+00 -0.289303 -0.666144 23 0.471666e+00 -0.326366 -0.751485 24 0.450485e+00 -0.346320 -0.797431 25 0.400959e+00 -0.396900 -0.913897 26 0.382364e+00 -0.417523 -0.961382 27 0.349830e+00 -0.456143 -1.050308 28 0.323922e+00 -0.489559 -1.127251 29 0.320797e+00 -0.493770 -1.136947 30 0.304955e+00 -0.515764 -1.187591 31 0.258829e+00 -0.586987 -1.351586 32 0.237209e+00 -0.624869 -1.438814 0.166082e+08 7.220322 16.625406 1 0.684942e+01 0.835654 1.924164 2 0.498654e+01 0.697799 1.606742 3 0.383023e+01 0.583225 1.342926 4 0.324576e+01 0.511316 1.177349 5 0.313907e+01 0.496801 1.143926 6 0.257513e+01 0.410800 0.945901 7 0.232255e+01 0.365964 0.842664 8 0.208634e+01 0.319384 0.735410 9 0.198430e+01 0.297607 0.685265 10 0.191780e+01 0.282804 0.651180 11 0.180972e+01 0.257612 0.593174 12 0.170944e+01 0.232853 0.536165 13 0.161525e+01 0.208241 0.479492 14 0.156520e+01 0.194570 0.448013 15 0.145460e+01 0.162744 0.374732 16 0.142509e+01 0.153841 0.354233 17 0.134110e+01 0.127460 0.293489 18 0.129544e+01 0.112416 0.258848 19 0.127221e+01 0.104558 0.240753 20 0.124025e+01 0.093511 0.215316 21 0.122965e+01 0.089780 0.206726 22 0.121685e+01 0.085237 0.196265 23 0.118736e+01 0.074584 0.171735 24 0.117301e+01 0.069300 0.159569 25 0.114091e+01 0.057252 0.131828 26 0.112945e+01 0.052865 0.121727 27 0.111023e+01 0.045413 0.104567 28 0.109576e+01 0.039714 0.091445 29 0.109406e+01 0.039042 0.089898 30 0.108566e+01 0.035694 0.082188 31 0.106302e+01 0.026542 0.061115 32 0.105341e+01 0.022599 0.052037 0.100000e+01 0.000000 0.000000 0.106272e+09 8.026420 18.481515 0.176246e+07 6.246120 14.382224 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4959 0.6970 1.9001 2.0837 -68.0209 -82.4508 -57.4113 -0.4675 -1.5698 9.2946 1.2735 -13.1565 11.8830 -0.4675 -1.5698 9.2946 69.7550 -8.5231 25.9165 -12.3834 0.6801 14.8854 -5.3477 -8.6740 10.4088 -3.3877 -1113.0942 -1145.5033 -434.3799 -7.9632 57.2627 26.2944 44.4476 -45.2700 71.3768 -419.5581 -302.9444 -248.6283 10.5539 -9.6310 -34.6191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0302494 1.891E-9 1.84E-5 0.1912333 0.2106406 -859.8196088 -859.8186646 -859.8857429 9.2415525,-3.848797,-5.3927554,-4.8207365,-0.3270394,6.9678677 C01 [X(B1F3H14O7)] 0.5939885 -0.4465308 -0.3462302 -0.95784 -0.0908165 0.0332785 -0.0728258 -0.7452644 0.0930068 0.0050454 0.0841528 -1.1574638 0.6336338 -0.2747855 0.3996547 -0.2864001 0.5045502 -0.2477013 0.3759845 -0.2175966 0.6555494 0.4912496 0.0011077 -0.5380488 -0.0113336 0.3145024 0.026633 -0.4820043 0.0018011 1.2587847 0.3732731 -0.0337698 -0.059253 -0.0133315 0.2698825 0.0720875 -0.0495089 0.093084 0.5147997 -0.7860453 -0.0207541 -0.0076719 -0.0382483 -0.5485383 0.0698643 -0.0246052 0.0630559 -0.7299916 0.66578 0.1421931 -0.0071141 0.1386464 0.280773 -0.0280458 -0.0040846 -0.0282994 0.2985668 -0.76039 0.0475253 -0.0909334 0.0044266 -1.1833717 0.1029973 -0.1250744 0.0799486 -0.7981144 0.6677836 0.4325689 0.0760561 0.405461 0.7496115 0.1103012 0.0822939 0.1229943 0.2735606 0.3285051 0.0030606 0.0046751 0.0514476 0.2237115 -0.038398 0.0242415 -0.0314812 0.3086407 0.2792772 -0.0134628 0.0172685 -0.0416591 0.2784075 0.0113111 0.0318553 0.0046307 0.2963172 -0.8089401 0.0931871 -0.1730309 0.1142692 -0.6059472 0.1266689 -0.1354445 0.0816333 -0.8190582 0.439502 0.121923 0.0713614 0.1031608 0.3303667 0.0141462 0.0400168 -0.0126053 0.3822403 -0.7727078 -0.0617397 -0.1203527 -0.0741161 -0.7357216 -0.1311055 -0.0930902 -0.1231839 -0.7853094 0.2674336 -0.0961994 -0.0033541 -0.0591867 0.613937 0.0976481 0.0143626 0.1064247 0.3539479 0.2996257 -0.0098919 -0.0432013 -0.0247449 0.2304421 -0.0192511 -0.026738 -0.0533638 0.5482639 -0.9002048 -0.1118926 0.0792895 -0.0912649 -0.6248586 -0.0573916 0.0441068 -0.0251389 -1.0817465 0.4096535 -0.1000013 0.0419292 -0.0816895 0.4167597 -0.1167548 0.0482716 -0.1248744 0.3253873 0.67292 0.2964501 0.2649328 0.2684649 0.4336962 0.1179621 0.2367904 0.1210668 0.4651465 -0.5458864 0.159389 -0.0039158 0.1348354 -0.6831615 -0.1457524 -0.0309045 -0.1405725 -0.70243 0.2854834 -0.0733291 -0.0154725 -0.0658103 0.2303508 0.0083153 0.013302 0.0556457 0.3221662 0.2751033 -0.0365214 0.0576476 -0.0314756 0.3020182 0.1468907 0.0342912 0.135777 0.5325071 1.8125295 0.024676 -0.02916 0.0779749 1.9006749 -0.0830333 0.0179022 -0.046571 1.8446033 -0.6515512 -0.0820485 -0.255518 -0.0848914 -0.5353702 -0.015318 -0.251213 -0.0452449 -0.999632 -0.7381427 -0.3143326 0.0166383 -0.3405013 -0.8850908 0.0179617 -0.012207 -0.0068716 -0.4642166 -0.980045 -0.0025356 0.2842951 0.0187923 -0.5323599 -0.1330424 0.2664102 -0.0944114 -0.8425189 75.1378906|2.6806915|72.6266431|0.9882182|1.7179273|76.5122559 -0.000015945 -0.000002004 -0.000002819 0.000004253 0.000009035 -0.000008436 0.000003527 -0.000003533 -0.000001299 0.000011869 0.000011418 0.000009528 -0.000001878 -0.000014997 -0.000013117 -0.000004970 0.000026888 -0.000009607 -0.000008319 0.000057040 0.000003014 -0.000012877 -0.000009534 -0.000001947 0.000006983 -0.000001844 0.000004126 0.000002265 0.000001027 -0.000001143 -0.000010034 -0.000011827 -0.000013371 -0.000000505 -0.000002104 0.000010127 -0.000022170 -0.000014472 -0.000015445 -0.000007306 0.000010364 0.000005419 -0.000005277 0.000000170 0.000007151 -0.000008476 0.000012282 -0.000002956 0.000007567 -0.000012416 -0.000004963 0.000023464 0.000014220 0.000015352 0.000027883 -0.000012503 -0.000007279 -0.000011608 -0.000002771 0.000001848 -0.000005197 -0.000003238 0.000009507 0.000062546 -0.000086417 -0.000032850 0.000001149 0.000012835 0.000006676 -0.000011414 0.000012375 0.000004144 -0.000025533 0.000010007 0.000038339 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0134,2.3013,.8827;.6664,1.8939,1.5546;.5345,2.3402,-.0569;2.2544,.6256,1.6965;2.5656,-.0305,-.1221;1.7867,-.6173,-.176;-1.5707,.3029,.3641;-.7036,1.6011,.7531;3.3249,-.5503,-.4048;-2.5041,.3192,.6008;1.6468,.9821,2.3689;1.0772,.2308,2.6051;-.8436,.8825,-2.4085;-.6479,.0144,-2.8089;-1.2915,.6551,-1.5767;1.1922,2.179,-1.2898;1.8759,1.5047,-1.1286;.5129,1.7409,-1.8732;-.2164,-1.8123,-2.8144;-.7588,-2.5265,-3.1619;-.1805,-1.9385,-1.8537;-.9678,-.9805,.7835;-.407,-.8686,2.0745;-1.881,-2.0097,.7059;.1336,-1.232,-.1321; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0134,2.3013,.8827;.6664,1.8939,1.5546;.5345,2.3402,-.0569;2.2544,.6256,1.6965;2.5656,-.0305,-.1221;1.7867,-.6173,-.176;-1.5707,.3029,.3641;-.7036,1.6011,.7531;3.3249,-.5503,-.4048;-2.5041,.3192,.6008;1.6468,.9821,2.3689;1.0772,.2308,2.6051;-.8436,.8825,-2.4085;-.6479,.0144,-2.8089;-1.2915,.6551,-1.5767;1.1922,2.179,-1.2898;1.8759,1.5047,-1.1286;.5129,1.7409,-1.8732;-.2164,-1.8123,-2.8144;-.7588,-2.5265,-3.1619;-.1805,-1.9385,-1.8537;-.9678,-.9805,.7835;-.407,-.8686,2.0745;-1.881,-2.0097,.7059;.1336,-1.232,-.1321; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF14 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 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 832.6315460424 25 25 25 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) -0.0281511546 0.000000 1.021668 0.000000 1.075160 1.677315 0.000000 2.914076 2.037149 2.995282 0.000000 3.600071 3.181341 3.122412 1.958169 0.000000 3.575413 3.248929 3.213816 2.295572 0.976731 0.000000 2.602331 2.992185 2.959668 4.063290 4.178080 3.522815 0.000000 1.010517 1.614001 1.653800 3.254356 3.757044 3.462042 1.608925 0.000000 4.555825 4.108591 4.032644 2.635200 0.962663 1.556595 5.028509 4.711462 0.000000 3.216522 3.666247 3.708087 4.892555 5.132893 4.459938 0.963090 2.215479 5.978665 0.000000 2.572361 1.567039 2.994367 0.973883 2.841601 3.009023 3.851334 2.918620 3.585817 4.560183 0.000000 2.895700 2.009485 3.439474 1.538546 3.117838 2.992807 3.469667 2.911847 3.836879 4.104948 0.971875 0.000000 3.685077 4.359934 3.090948 5.149206 4.205257 3.761941 2.924410 3.245249 4.841951 3.482930 5.388522 5.408384 0.000000 4.392632 4.929444 3.792164 5.393984 4.189013 3.641245 3.317010 3.899761 4.677823 3.894147 5.745608 5.686307 0.975792 0.000000 3.234499 3.895282 2.912702 4.825763 4.178931 3.613358 1.992187 2.582378 4.913025 2.514929 4.930411 4.824783 0.971738 1.530627 0.000000 2.474805 2.906609 1.406664 3.529746 2.851606 3.068123 3.726802 2.846302 3.575037 4.549302 3.876341 4.356501 2.660225 3.221631 2.928085 0.000000 2.854637 2.968768 1.909420 2.982772 1.960990 2.327712 3.943532 3.194307 2.616593 4.855978 3.543793 4.025046 3.069353 3.378438 3.309871 0.973719 0.000000 2.856328 3.434569 1.912705 4.125360 3.227613 3.172356 3.378548 2.897663 3.913173 4.152595 4.456111 4.759556 1.692171 2.281145 2.126697 0.996836 1.570949 0.000000 5.535696 5.796841 5.040935 5.691812 4.261873 3.521649 4.051068 4.961447 4.465424 4.630423 6.176386 5.934574 2.796512 1.877061 2.962393 4.498819 4.268771 3.747410 0.000000 6.345297 6.619327 5.915882 6.528290 5.149970 4.363495 4.593139 5.689191 5.308795 5.030102 6.977602 6.650686 3.492301 2.567722 3.594258 5.427015 5.227433 4.635535 0.961712 0.000000 5.049902 5.198104 4.695374 5.010674 3.765655 2.903455 3.445983 4.426908 4.039078 4.064574 5.449703 5.115495 2.950578 2.223732 2.835073 4.376771 4.075541 3.744188 0.969687 1.546474 0.000000 3.426773 3.395165 3.740306 3.714251 3.769325 2.939362 1.478603 2.595252 4.474900 2.020534 3.633378 2.994602 3.698025 3.741332 2.889719 4.352805 4.233081 4.081201 3.768530 4.242641 2.914172 0.000000 3.412572 3.008981 3.965571 3.075475 3.789971 3.152792 2.377434 2.816715 4.491702 2.824995 2.780241 1.921755 4.832719 4.968479 4.054114 4.812961 4.593936 4.820792 4.982864 5.503852 4.077583 1.412028 0.000000 4.712228 4.737896 5.033676 5.002753 4.937108 4.020965 2.358216 3.798255 5.519473 2.413136 4.915474 4.168707 4.375022 4.239241 3.557918 5.565324 5.461723 5.142860 3.898989 4.060263 3.073724 1.378127 2.312590 0.000000 3.678133 3.591617 3.595391 3.360372 2.712667 1.764236 2.346607 3.083974 3.274693 3.146535 3.667019 3.243808 3.257090 3.054491 2.771122 3.754499 3.393862 3.466034 2.766664 3.413481 1.887249 1.454189 2.300720 2.316327 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8991,.4768,-1.4827;-2.4216,.0254,-.7297;-1.5607,1.419,-1.0906;-2.5555,-.0868,1.3;-1.1379,1.078,1.9842;-.3837,.501,1.7556;.3677,-.8003,-1.4306;-1.06,-.0758,-1.5904;-1.0226,1.3338,2.9051;.6583,-1.3504,-2.1658;-2.9054,-.6594,.5942;-2.348,-1.4548,.6273;1.4925,1.8888,-1.195;2.1609,1.8257,-.4869;1.2981,.9611,-1.4092;-.9814,2.5359,-.4615;-1.0304,2.346,.4922;-.0152,2.4759,-.6996;3.0101,1.0683,1.006;3.9147,.7441,1.0453;2.4368,.2918,1.0993;.5411,-1.5306,-.1567;-.6418,-2.2212,.1862;1.6321,-2.3711,-.2079;.7487,-.5196,.8677; 0.7277955 0.6649010 0.5011051 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= 326 RedAO= T EigKep= 1.41D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.030249373090 -860.030249373 1 8.574108108663e+02 -3.704816144391e+03 1.154771689264e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT51.400S Tue Apr 25 00:32:25 2023 -24.67046 -24.65294 -24.64504 -19.19661 -19.17564 -19.15803 -19.15398 -19.15304 -19.14662 -19.12911 -6.87239 -1.21359 -1.17276 -1.16455 -1.10499 -1.06511 -1.04961 -1.04220 -1.03771 -1.03527 -1.01470 -0.60414 -0.59970 -0.59251 -0.58764 -0.56656 -0.56421 -0.56118 -0.54254 -0.53352 -0.51782 -0.51025 -0.46894 -0.45473 -0.44468 -0.44084 -0.43684 -0.43350 -0.41896 -0.41681 -0.40966 -0.40157 -0.39286 -0.38191 -0.37534 -0.37032 -0.35357 -0.35314 -0.34835 -0.33870 -0.32557 -0.02732 -0.00322 0.00830 0.03194 0.04233 0.06612 0.07240 0.07620 0.08627 0.09517 0.10669 0.12056 0.12385 0.12911 0.13141 0.13551 0.13718 0.14872 0.15898 0.16967 0.17518 0.17607 0.18257 0.19177 0.19640 0.20285 0.20652 0.21272 0.21881 0.22502 0.23405 0.23579 0.23854 0.24780 0.24890 0.25281 0.26020 0.26806 0.27050 0.27217 0.27974 0.29035 0.29399 0.29912 0.31066 0.31735 0.32400 0.33313 0.34369 0.35623 0.37119 0.38548 0.39742 0.41492 0.42608 0.44722 0.45395 0.45694 0.47569 0.48095 0.49257 0.49507 0.49647 0.50030 0.51003 0.53342 0.53638 0.55280 0.55957 0.56840 0.57508 0.57969 0.59053 0.60332 0.62137 0.62436 0.63901 0.65424 0.66009 0.76399 0.90031 0.91636 0.92340 0.93210 0.94979 0.95601 0.97364 0.98415 0.98936 0.99609 1.00204 1.00445 1.01541 1.02567 1.03676 1.03983 1.06322 1.08560 1.08769 1.10980 1.13139 1.13409 1.17184 1.19399 1.22542 1.23675 1.24976 1.26942 1.29079 1.29462 1.30819 1.32121 1.32582 1.34258 1.35451 1.36404 1.37469 1.37849 1.38961 1.39687 1.40148 1.41984 1.44784 1.45437 1.46110 1.46621 1.47409 1.48513 1.49173 1.51399 1.52370 1.53799 1.55633 1.56294 1.56955 1.58530 1.59799 1.61068 1.65295 1.68441 1.68940 1.71009 1.72993 1.73985 1.75818 1.77957 1.78682 1.81793 1.82878 1.95100 1.98596 2.01426 2.02661 2.05499 2.08373 2.10710 2.13254 2.15201 2.18121 2.19056 2.19784 2.22303 2.25303 2.26519 2.33170 2.35107 2.35255 2.40864 2.42192 2.44931 2.45786 2.48293 2.61192 2.63050 2.64463 2.65708 2.67475 2.68078 2.72233 2.76457 2.76839 2.80722 2.83467 2.93712 3.04200 3.05520 3.07683 3.08936 3.09925 3.10948 3.11924 3.13111 3.14535 3.15487 3.17527 3.18220 3.19432 3.27131 3.27696 3.29864 3.30676 3.31257 3.31656 3.35164 3.46528 3.48653 3.63091 3.65801 3.68223 3.69928 3.70716 3.77843 3.79893 3.80421 3.81421 3.82634 3.83546 3.85227 3.86002 3.86666 3.87459 3.88979 3.89928 3.90107 3.91581 3.92385 3.94641 3.97236 4.07831 4.22011 4.23683 4.34834 4.64123 4.65781 4.94820 4.96982 4.97627 4.99497 5.01889 5.07234 5.19212 5.28735 5.33005 5.35328 5.37685 5.41686 5.44279 5.53781 5.59981 5.62071 5.62664 5.64492 5.66465 5.69933 5.74843 6.32882 6.33942 6.34467 6.39819 6.42771 6.46082 6.55849 6.62627 6.66293 14.54240 49.85296 49.86308 49.87036 49.90373 49.91213 49.92978 49.95811 66.82666 66.83126 66.85116 1-A. Mulliken charges: 1 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.616785 0.420222 0.439212 0.327010 -0.657288 0.298714 -0.890278 0.444332 0.318849 0.318342 -0.568803 0.300260 -0.650140 0.372271 0.309259 -0.635869 0.337732 0.400880 -0.593613 0.277192 0.290043 0.995609 -0.411472 -0.315841 -0.509838 -0.00000 0.4959 0.6970 1.9001 2.0837 -68.0209 -82.4508 -57.4113 -0.4675 -1.5698 9.2946 1.2735 -13.1565 11.8830 -0.4675 -1.5698 9.2946 69.7550 -8.5231 25.9165 -12.3834 0.6801 14.8854 -5.3477 -8.6740 10.4088 -3.3876 -1113.0943 -1145.5033 -434.3799 -7.9632 57.2626 26.2944 44.4476 -45.2700 71.3768 -419.5581 -302.9444 -248.6283 10.5539 -9.6310 -34.6191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0302494 RMSD=2.384e-09 Dipole=0.5939888,-0.4465304,-0.3462304 Quadrupole=9.2415535,-3.8487966,-5.3927569,-4.8207363,-0.3270387,6.9678702 PG=C01 [X(B1F3H14O7)] 0 0.0134101576 2.3013041865 0.882738247 0 0.666441453 1.8938540913 1.5545566719 0 0.5345045321 2.3401520123 -0.0569007907 0 2.2543627098 0.625647906 1.6964609822 0 2.5656074959 -0.0304661179 -0.1220734485 0 1.786678951 -0.6172957359 -0.1759739898 0 -1.5706808226 0.3028545718 0.3641057476 0 -0.7035639773 1.6011051211 0.7530693827 0 3.3249056354 -0.5503222566 -0.4048027688 0 -2.5040803565 0.3191878449 0.6008339177 0 1.6467756852 0.98208526 2.3689478044 0 1.0772291574 0.2308205378 2.6050818157 0 -0.8436047261 0.8825423053 -2.4085274128 0 -0.6479300408 0.0144463818 -2.8088904447 0 -1.291529162 0.6550539165 -1.5767290953 0 1.1922110389 2.1790004914 -1.2898472733 0 1.8758936112 1.504680093 -1.1286040723 0 0.512908276 1.7408575697 -1.8731665132 0 -0.2164240393 -1.8123346176 -2.8144340738 0 -0.7587926094 -2.5264785747 -3.1618885449 0 -0.1805037689 -1.9385095077 -1.8536625433 0 -0.9678330184 -0.9804773955 0.7835116322 0 -0.406973588 -0.8686383352 2.0745395707 0 -1.8809668294 -2.009744123 0.7058554488 0 0.1335884597 -1.2320255488 -0.1320537656 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0134,2.3013,.8827;.6664,1.8939,1.5546;.5345,2.3402,-.0569;2.2544,.6256,1.6965;2.5656,-.0305,-.1221;1.7867,-.6173,-.176;-1.5707,.3029,.3641;-.7036,1.6011,.7531;3.3249,-.5503,-.4048;-2.5041,.3192,.6008;1.6468,.9821,2.3689;1.0772,.2308,2.6051;-.8436,.8825,-2.4085;-.6479,.0144,-2.8089;-1.2915,.6551,-1.5767;1.1922,2.179,-1.2898;1.8759,1.5047,-1.1286;.5129,1.7409,-1.8732;-.2164,-1.8123,-2.8144;-.7588,-2.5265,-3.1619;-.1805,-1.9385,-1.8537;-.9678,-.9805,.7835;-.407,-.8686,2.0745;-1.881,-2.0097,.7059;.1336,-1.232,-.1321; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF14 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 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 832.6315460424 25 25 25 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) -0.0281511546 0.000000 1.021668 0.000000 1.075160 1.677315 0.000000 2.914076 2.037149 2.995282 0.000000 3.600071 3.181341 3.122412 1.958169 0.000000 3.575413 3.248929 3.213816 2.295572 0.976731 0.000000 2.602331 2.992185 2.959668 4.063290 4.178080 3.522815 0.000000 1.010517 1.614001 1.653800 3.254356 3.757044 3.462042 1.608925 0.000000 4.555825 4.108591 4.032644 2.635200 0.962663 1.556595 5.028509 4.711462 0.000000 3.216522 3.666247 3.708087 4.892555 5.132893 4.459938 0.963090 2.215479 5.978665 0.000000 2.572361 1.567039 2.994367 0.973883 2.841601 3.009023 3.851334 2.918620 3.585817 4.560183 0.000000 2.895700 2.009485 3.439474 1.538546 3.117838 2.992807 3.469667 2.911847 3.836879 4.104948 0.971875 0.000000 3.685077 4.359934 3.090948 5.149206 4.205257 3.761941 2.924410 3.245249 4.841951 3.482930 5.388522 5.408384 0.000000 4.392632 4.929444 3.792164 5.393984 4.189013 3.641245 3.317010 3.899761 4.677823 3.894147 5.745608 5.686307 0.975792 0.000000 3.234499 3.895282 2.912702 4.825763 4.178931 3.613358 1.992187 2.582378 4.913025 2.514929 4.930411 4.824783 0.971738 1.530627 0.000000 2.474805 2.906609 1.406664 3.529746 2.851606 3.068123 3.726802 2.846302 3.575037 4.549302 3.876341 4.356501 2.660225 3.221631 2.928085 0.000000 2.854637 2.968768 1.909420 2.982772 1.960990 2.327712 3.943532 3.194307 2.616593 4.855978 3.543793 4.025046 3.069353 3.378438 3.309871 0.973719 0.000000 2.856328 3.434569 1.912705 4.125360 3.227613 3.172356 3.378548 2.897663 3.913173 4.152595 4.456111 4.759556 1.692171 2.281145 2.126697 0.996836 1.570949 0.000000 5.535696 5.796841 5.040935 5.691812 4.261873 3.521649 4.051068 4.961447 4.465424 4.630423 6.176386 5.934574 2.796512 1.877061 2.962393 4.498819 4.268771 3.747410 0.000000 6.345297 6.619327 5.915882 6.528290 5.149970 4.363495 4.593139 5.689191 5.308795 5.030102 6.977602 6.650686 3.492301 2.567722 3.594258 5.427015 5.227433 4.635535 0.961712 0.000000 5.049902 5.198104 4.695374 5.010674 3.765655 2.903455 3.445983 4.426908 4.039078 4.064574 5.449703 5.115495 2.950578 2.223732 2.835073 4.376771 4.075541 3.744188 0.969687 1.546474 0.000000 3.426773 3.395165 3.740306 3.714251 3.769325 2.939362 1.478603 2.595252 4.474900 2.020534 3.633378 2.994602 3.698025 3.741332 2.889719 4.352805 4.233081 4.081201 3.768530 4.242641 2.914172 0.000000 3.412572 3.008981 3.965571 3.075475 3.789971 3.152792 2.377434 2.816715 4.491702 2.824995 2.780241 1.921755 4.832719 4.968479 4.054114 4.812961 4.593936 4.820792 4.982864 5.503852 4.077583 1.412028 0.000000 4.712228 4.737896 5.033676 5.002753 4.937108 4.020965 2.358216 3.798255 5.519473 2.413136 4.915474 4.168707 4.375022 4.239241 3.557918 5.565324 5.461723 5.142860 3.898989 4.060263 3.073724 1.378127 2.312590 0.000000 3.678133 3.591617 3.595391 3.360372 2.712667 1.764236 2.346607 3.083974 3.274693 3.146535 3.667019 3.243808 3.257090 3.054491 2.771122 3.754499 3.393862 3.466034 2.766664 3.413481 1.887249 1.454189 2.300720 2.316327 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8991,.4768,-1.4827;-2.4216,.0254,-.7297;-1.5607,1.419,-1.0906;-2.5555,-.0868,1.3;-1.1379,1.078,1.9842;-.3837,.501,1.7556;.3677,-.8003,-1.4306;-1.06,-.0758,-1.5904;-1.0226,1.3338,2.9051;.6583,-1.3504,-2.1658;-2.9054,-.6594,.5942;-2.348,-1.4548,.6273;1.4925,1.8888,-1.195;2.1609,1.8257,-.4869;1.2981,.9611,-1.4092;-.9814,2.5359,-.4615;-1.0304,2.346,.4922;-.0152,2.4759,-.6996;3.0101,1.0683,1.006;3.9147,.7441,1.0453;2.4368,.2918,1.0993;.5411,-1.5306,-.1567;-.6418,-2.2212,.1862;1.6321,-2.3711,-.2079;.7487,-.5196,.8677; 0.7277955 0.6649010 0.5011051 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= 326 RedAO= T EigKep= 1.41D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.030249373090 -860.030249373 1 8.574108108663e+02 -3.704816144391e+03 1.154771689264e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. 1 Singlet-A 7.3547 168.58 0.0242 0.000 51 52 0.69489 -859.759967983 2 Singlet-A 7.6269 162.56 0.0348 0.000 50 52 0.66128 50 54 0.22961 3 Singlet-A 7.8516 157.91 0.0141 0.000 49 52 0.65529 49 53 -0.19925 4 Singlet-A 8.0394 154.22 0.0683 0.000 47 52 0.46206 48 52 0.26370 49 52 -0.10088 51 53 0.41580 5 Singlet-A 8.0585 153.85 0.0202 0.000 47 52 -0.12451 48 52 0.60847 51 53 -0.28679 6 Singlet-A 8.1355 152.40 0.0218 0.000 47 52 -0.47831 48 52 0.12933 51 53 0.47978 7 Singlet-A 8.2607 150.09 0.0109 0.000 46 52 0.62777 46 53 0.23443 47 52 -0.12377 8 Singlet-A 8.3821 147.91 0.0131 0.000 50 52 -0.18335 50 53 -0.36629 50 54 0.41135 51 54 0.37040 9 Singlet-A 8.3884 147.80 0.0013 0.000 50 52 0.10925 50 53 0.23298 50 54 -0.25182 51 54 0.58792 10 Singlet-A 8.5143 145.62 0.0069 0.000 49 52 0.20965 49 53 0.55793 50 53 -0.21392 50 54 -0.19792 11 Singlet-A 8.5948 144.25 0.0041 0.000 49 53 0.28370 50 52 -0.10277 50 53 0.50294 50 54 0.35085 12 Singlet-A 8.6418 143.47 0.0268 0.000 45 52 0.66233 45 53 -0.17177 13 Singlet-A 8.8183 140.60 0.0018 0.000 44 52 0.51038 47 53 -0.12130 48 53 -0.43407 49 53 0.10922 14 Singlet-A 8.8531 140.05 0.0047 0.000 44 52 -0.19377 47 53 0.53839 48 53 -0.39367 15 Singlet-A 8.8673 139.82 0.0015 0.000 44 52 0.42708 47 53 0.40259 48 53 0.34963 49 53 -0.12122 16 Singlet-A 9.0072 137.65 0.0006 0.000 49 53 -0.12052 49 54 0.67610 17 Singlet-A 9.0539 136.94 0.0349 0.000 51 55 0.64104 51 56 -0.21549 51 57 0.12461 18 Singlet-A 9.1381 135.68 0.0227 0.000 43 52 0.66390 47 54 0.11932 19 Singlet-A 9.1658 135.27 0.0296 0.000 47 54 0.10675 48 52 0.12085 48 54 0.64652 48 55 0.13684 48 56 0.12511 20 Singlet-A 9.2293 134.34 0.0096 0.000 46 52 -0.24024 46 53 0.61933 46 56 0.11108 47 54 -0.13468 PT3713.700S Tue Apr 25 00:40:10 2023 -24.67046 -24.65294 -24.64504 -19.19661 -19.17564 -19.15803 -19.15398 -19.15304 -19.14662 -19.12911 -6.87239 -1.21359 -1.17276 -1.16455 -1.10499 -1.06511 -1.04961 -1.04220 -1.03771 -1.03527 -1.01470 -0.60414 -0.59970 -0.59251 -0.58764 -0.56656 -0.56421 -0.56118 -0.54254 -0.53352 -0.51782 -0.51025 -0.46894 -0.45473 -0.44468 -0.44084 -0.43684 -0.43350 -0.41896 -0.41681 -0.40966 -0.40157 -0.39286 -0.38191 -0.37534 -0.37032 -0.35357 -0.35314 -0.34835 -0.33870 -0.32557 -0.02732 -0.00322 0.00830 0.03194 0.04233 0.06612 0.07240 0.07620 0.08627 0.09517 0.10669 0.12056 0.12385 0.12911 0.13141 0.13551 0.13718 0.14872 0.15898 0.16967 0.17518 0.17607 0.18257 0.19177 0.19640 0.20285 0.20652 0.21272 0.21881 0.22502 0.23405 0.23579 0.23854 0.24780 0.24890 0.25281 0.26020 0.26806 0.27050 0.27217 0.27974 0.29035 0.29399 0.29912 0.31066 0.31735 0.32400 0.33313 0.34369 0.35623 0.37119 0.38548 0.39742 0.41492 0.42608 0.44722 0.45395 0.45694 0.47569 0.48095 0.49257 0.49507 0.49647 0.50030 0.51003 0.53342 0.53638 0.55280 0.55957 0.56840 0.57508 0.57969 0.59053 0.60332 0.62137 0.62436 0.63901 0.65424 0.66009 0.76399 0.90031 0.91636 0.92340 0.93210 0.94979 0.95601 0.97364 0.98415 0.98936 0.99609 1.00204 1.00445 1.01541 1.02567 1.03676 1.03983 1.06322 1.08560 1.08769 1.10980 1.13139 1.13409 1.17184 1.19399 1.22542 1.23675 1.24976 1.26942 1.29079 1.29462 1.30819 1.32121 1.32582 1.34258 1.35451 1.36404 1.37469 1.37849 1.38961 1.39687 1.40148 1.41984 1.44784 1.45437 1.46110 1.46621 1.47409 1.48513 1.49173 1.51399 1.52370 1.53799 1.55633 1.56294 1.56955 1.58530 1.59799 1.61068 1.65295 1.68441 1.68940 1.71009 1.72993 1.73985 1.75818 1.77957 1.78682 1.81793 1.82878 1.95100 1.98596 2.01426 2.02661 2.05499 2.08373 2.10710 2.13254 2.15201 2.18121 2.19056 2.19784 2.22303 2.25303 2.26519 2.33170 2.35107 2.35255 2.40864 2.42192 2.44931 2.45786 2.48293 2.61192 2.63050 2.64463 2.65708 2.67475 2.68078 2.72233 2.76457 2.76839 2.80722 2.83467 2.93712 3.04200 3.05520 3.07683 3.08936 3.09925 3.10948 3.11924 3.13111 3.14535 3.15487 3.17527 3.18220 3.19432 3.27131 3.27696 3.29864 3.30676 3.31257 3.31656 3.35164 3.46528 3.48653 3.63091 3.65801 3.68223 3.69928 3.70716 3.77843 3.79893 3.80421 3.81421 3.82634 3.83546 3.85227 3.86002 3.86666 3.87459 3.88979 3.89928 3.90107 3.91581 3.92385 3.94641 3.97236 4.07831 4.22011 4.23683 4.34834 4.64123 4.65781 4.94820 4.96982 4.97627 4.99497 5.01889 5.07234 5.19212 5.28735 5.33005 5.35328 5.37685 5.41686 5.44279 5.53781 5.59981 5.62071 5.62664 5.64492 5.66465 5.69933 5.74843 6.32882 6.33942 6.34467 6.39819 6.42771 6.46082 6.55849 6.62627 6.66293 14.54240 49.85296 49.86308 49.87036 49.90373 49.91213 49.92978 49.95811 66.82666 66.83126 66.85116 1-A. Mulliken charges: 1 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.616785 0.420222 0.439212 0.327010 -0.657288 0.298714 -0.890278 0.444332 0.318849 0.318342 -0.568803 0.300260 -0.650140 0.372271 0.309259 -0.635869 0.337732 0.400880 -0.593613 0.277192 0.290043 0.995609 -0.411472 -0.315841 -0.509838 0.00000 0.4959 0.6970 1.9001 2.0837 -68.0209 -82.4508 -57.4113 -0.4675 -1.5698 9.2946 1.2735 -13.1565 11.8830 -0.4675 -1.5698 9.2946 69.7550 -8.5231 25.9165 -12.3834 0.6801 14.8854 -5.3477 -8.6740 10.4088 -3.3876 -1113.0943 -1145.5033 -434.3799 -7.9632 57.2626 26.2944 44.4476 -45.2700 71.3768 -419.5581 -302.9444 -248.6283 10.5539 -9.6310 -34.6191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0302494 RMSD=2.384e-09 PG=C01[X(B1F3H14O7)] 0 0.0134101576 2.3013041865 0.882738247 0 0.666441453 1.8938540913 1.5545566719 0 0.5345045321 2.3401520123 -0.0569007907 0 2.2543627098 0.625647906 1.6964609822 0 2.5656074959 -0.0304661179 -0.1220734485 0 1.786678951 -0.6172957359 -0.1759739898 0 -1.5706808226 0.3028545718 0.3641057476 0 -0.7035639773 1.6011051211 0.7530693827 0 3.3249056354 -0.5503222566 -0.4048027688 0 -2.5040803565 0.3191878449 0.6008339177 0 1.6467756852 0.98208526 2.3689478044 0 1.0772291574 0.2308205378 2.6050818157 0 -0.8436047261 0.8825423053 -2.4085274128 0 -0.6479300408 0.0144463818 -2.8088904447 0 -1.291529162 0.6550539165 -1.5767290953 0 1.1922110389 2.1790004914 -1.2898472733 0 1.8758936112 1.504680093 -1.1286040723 0 0.512908276 1.7408575697 -1.8731665132 0 -0.2164240393 -1.8123346176 -2.8144340738 0 -0.7587926094 -2.5264785747 -3.1618885449 0 -0.1805037689 -1.9385095077 -1.8536625433 0 -0.9678330184 -0.9804773955 0.7835116322 0 -0.406973588 -0.8686383352 2.0745395707 0 -1.8809668294 -2.009744123 0.7058554488 0 0.1335884597 -1.2320255488 -0.1320537656 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0134,2.3013,.8827;.6664,1.8939,1.5546;.5345,2.3402,-.0569;2.2544,.6256,1.6965;2.5656,-.0305,-.1221;1.7867,-.6173,-.176;-1.5707,.3029,.3641;-.7036,1.6011,.7531;3.3249,-.5503,-.4048;-2.5041,.3192,.6008;1.6468,.9821,2.3689;1.0772,.2308,2.6051;-.8436,.8825,-2.4085;-.6479,.0144,-2.8089;-1.2915,.6551,-1.5767;1.1922,2.179,-1.2898;1.8759,1.5047,-1.1286;.5129,1.7409,-1.8732;-.2164,-1.8123,-2.8144;-.7588,-2.5265,-3.1619;-.1805,-1.9385,-1.8537;-.9678,-.9805,.7835;-.407,-.8686,2.0745;-1.881,-2.0097,.7059;.1336,-1.232,-.1321; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF14 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 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 832.6315460424 25 25 25 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) -0.0281511546 0.000000 1.021668 0.000000 1.075160 1.677315 0.000000 2.914076 2.037149 2.995282 0.000000 3.600071 3.181341 3.122412 1.958169 0.000000 3.575413 3.248929 3.213816 2.295572 0.976731 0.000000 2.602331 2.992185 2.959668 4.063290 4.178080 3.522815 0.000000 1.010517 1.614001 1.653800 3.254356 3.757044 3.462042 1.608925 0.000000 4.555825 4.108591 4.032644 2.635200 0.962663 1.556595 5.028509 4.711462 0.000000 3.216522 3.666247 3.708087 4.892555 5.132893 4.459938 0.963090 2.215479 5.978665 0.000000 2.572361 1.567039 2.994367 0.973883 2.841601 3.009023 3.851334 2.918620 3.585817 4.560183 0.000000 2.895700 2.009485 3.439474 1.538546 3.117838 2.992807 3.469667 2.911847 3.836879 4.104948 0.971875 0.000000 3.685077 4.359934 3.090948 5.149206 4.205257 3.761941 2.924410 3.245249 4.841951 3.482930 5.388522 5.408384 0.000000 4.392632 4.929444 3.792164 5.393984 4.189013 3.641245 3.317010 3.899761 4.677823 3.894147 5.745608 5.686307 0.975792 0.000000 3.234499 3.895282 2.912702 4.825763 4.178931 3.613358 1.992187 2.582378 4.913025 2.514929 4.930411 4.824783 0.971738 1.530627 0.000000 2.474805 2.906609 1.406664 3.529746 2.851606 3.068123 3.726802 2.846302 3.575037 4.549302 3.876341 4.356501 2.660225 3.221631 2.928085 0.000000 2.854637 2.968768 1.909420 2.982772 1.960990 2.327712 3.943532 3.194307 2.616593 4.855978 3.543793 4.025046 3.069353 3.378438 3.309871 0.973719 0.000000 2.856328 3.434569 1.912705 4.125360 3.227613 3.172356 3.378548 2.897663 3.913173 4.152595 4.456111 4.759556 1.692171 2.281145 2.126697 0.996836 1.570949 0.000000 5.535696 5.796841 5.040935 5.691812 4.261873 3.521649 4.051068 4.961447 4.465424 4.630423 6.176386 5.934574 2.796512 1.877061 2.962393 4.498819 4.268771 3.747410 0.000000 6.345297 6.619327 5.915882 6.528290 5.149970 4.363495 4.593139 5.689191 5.308795 5.030102 6.977602 6.650686 3.492301 2.567722 3.594258 5.427015 5.227433 4.635535 0.961712 0.000000 5.049902 5.198104 4.695374 5.010674 3.765655 2.903455 3.445983 4.426908 4.039078 4.064574 5.449703 5.115495 2.950578 2.223732 2.835073 4.376771 4.075541 3.744188 0.969687 1.546474 0.000000 3.426773 3.395165 3.740306 3.714251 3.769325 2.939362 1.478603 2.595252 4.474900 2.020534 3.633378 2.994602 3.698025 3.741332 2.889719 4.352805 4.233081 4.081201 3.768530 4.242641 2.914172 0.000000 3.412572 3.008981 3.965571 3.075475 3.789971 3.152792 2.377434 2.816715 4.491702 2.824995 2.780241 1.921755 4.832719 4.968479 4.054114 4.812961 4.593936 4.820792 4.982864 5.503852 4.077583 1.412028 0.000000 4.712228 4.737896 5.033676 5.002753 4.937108 4.020965 2.358216 3.798255 5.519473 2.413136 4.915474 4.168707 4.375022 4.239241 3.557918 5.565324 5.461723 5.142860 3.898989 4.060263 3.073724 1.378127 2.312590 0.000000 3.678133 3.591617 3.595391 3.360372 2.712667 1.764236 2.346607 3.083974 3.274693 3.146535 3.667019 3.243808 3.257090 3.054491 2.771122 3.754499 3.393862 3.466034 2.766664 3.413481 1.887249 1.454189 2.300720 2.316327 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8991,.4768,-1.4827;-2.4216,.0254,-.7297;-1.5607,1.419,-1.0906;-2.5555,-.0868,1.3;-1.1379,1.078,1.9842;-.3837,.501,1.7556;.3677,-.8003,-1.4306;-1.06,-.0758,-1.5904;-1.0226,1.3338,2.9051;.6583,-1.3504,-2.1658;-2.9054,-.6594,.5942;-2.348,-1.4548,.6273;1.4925,1.8888,-1.195;2.1609,1.8257,-.4869;1.2981,.9611,-1.4092;-.9814,2.5359,-.4615;-1.0304,2.346,.4922;-.0152,2.4759,-.6996;3.0101,1.0683,1.006;3.9147,.7441,1.0453;2.4368,.2918,1.0993;.5411,-1.5306,-.1567;-.6418,-2.2212,.1862;1.6321,-2.3711,-.2079;.7487,-.5196,.8677; 0.7277955 0.6649010 0.5011051 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= 555 RedAO= T EigKep= 3.95D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.035718912895 -860.074547458719 -0.038828545824 -860.074745078976 -0.000197620258 -860.075069788093 -0.000324709117 -860.075089436442 -0.000019648349 -860.075090745879 -0.000001309437 -860.075090847020 -0.000000101141 -860.075090861861 -0.000000014841 -860.075090861909 -0.000000000049 -860.075090862026 -0.000000000116 -860.075090862 10 8.572764763539e+02 -3.705082341906e+03 1.155127379802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1653.800S Tue Apr 25 00:43:37 2023 -24.66596 -24.64909 -24.64135 -19.19473 -19.17270 -19.15670 -19.15235 -19.14958 -19.14473 -19.12801 -6.85998 -1.20765 -1.16757 -1.15931 -1.10191 -1.06123 -1.04692 -1.03939 -1.03406 -1.03090 -1.01204 -0.59885 -0.59658 -0.58976 -0.58331 -0.56349 -0.56151 -0.55790 -0.53920 -0.52949 -0.51281 -0.50526 -0.46655 -0.45261 -0.44280 -0.43840 -0.43431 -0.43204 -0.41685 -0.41523 -0.40726 -0.39885 -0.39173 -0.37914 -0.37238 -0.36807 -0.35321 -0.35232 -0.34569 -0.33744 -0.32517 -0.02601 -0.00257 0.00862 0.03183 0.04158 0.06547 0.07168 0.07576 0.08431 0.09485 0.10659 0.11931 0.12324 0.12722 0.13028 0.13439 0.13614 0.14594 0.15646 0.16725 0.16923 0.17359 0.17933 0.18757 0.19124 0.20081 0.20253 0.20901 0.21314 0.21935 0.22733 0.23190 0.23532 0.24050 0.24568 0.24709 0.25275 0.26143 0.26535 0.26763 0.27680 0.28255 0.28373 0.28632 0.29263 0.31110 0.31701 0.32021 0.33528 0.34992 0.35727 0.37479 0.37853 0.38846 0.39082 0.41005 0.42042 0.43227 0.44137 0.44998 0.45334 0.45615 0.46183 0.47049 0.47831 0.48713 0.49561 0.50283 0.51337 0.51807 0.52398 0.52937 0.54474 0.54688 0.56242 0.56644 0.57785 0.58636 0.60549 0.61283 0.61880 0.64232 0.64775 0.65380 0.67500 0.68604 0.69354 0.70397 0.70905 0.71753 0.73012 0.75136 0.76164 0.77108 0.78411 0.79255 0.81050 0.81680 0.82676 0.83852 0.84494 0.87261 0.87714 0.88170 0.89078 0.89883 0.91212 0.91440 0.92171 0.92532 0.93586 0.94793 0.96256 0.96448 0.97339 0.97583 0.97967 0.98956 0.99776 1.00777 1.01681 1.02703 1.03466 1.04074 1.05077 1.05544 1.05828 1.07227 1.07802 1.08875 1.10143 1.11691 1.12125 1.13165 1.14017 1.15454 1.16135 1.16667 1.17561 1.18378 1.20244 1.21038 1.22458 1.22907 1.23339 1.24315 1.25587 1.25664 1.27815 1.27992 1.29273 1.29894 1.31463 1.32062 1.33840 1.35604 1.35892 1.36826 1.37340 1.37346 1.37674 1.39294 1.40270 1.40924 1.41664 1.42457 1.43900 1.44425 1.44894 1.47155 1.47615 1.49516 1.50116 1.50933 1.51679 1.52705 1.53841 1.57675 1.58175 1.58497 1.58689 1.60755 1.61767 1.63290 1.65860 1.66675 1.67484 1.68844 1.71026 1.72895 1.73392 1.75497 1.76565 1.77696 1.79662 1.81448 1.83404 1.84089 1.85525 1.88078 1.89010 1.90278 1.94727 1.95277 1.98698 1.99920 2.01476 2.04538 2.07080 2.07876 2.10974 2.11239 2.15987 2.20708 2.21965 2.24542 2.26062 2.27772 2.30693 2.32883 2.36142 2.41552 2.50756 2.55573 2.60742 2.64704 2.66921 2.67760 2.70504 2.71805 2.73408 2.75624 2.77620 2.78432 2.81173 2.85657 2.86456 2.87415 2.89621 2.95742 2.98273 2.99642 3.02435 3.05070 3.11752 3.15721 3.16222 3.19709 3.21859 3.22925 3.25563 3.25876 3.27166 3.27580 3.31012 3.33187 3.34213 3.35928 3.36993 3.37379 3.39681 3.40516 3.41740 3.42726 3.44593 3.45167 3.46434 3.46823 3.47135 3.47590 3.48454 3.51381 3.52398 3.53011 3.53314 3.55586 3.57970 3.60823 3.62741 3.74614 3.75575 3.77659 3.79533 3.85667 3.86271 3.91697 3.95240 3.99967 4.00125 4.05222 4.05774 4.08798 4.09826 4.12200 4.15213 4.17384 4.18976 4.20165 4.20753 4.23262 4.26422 4.26911 4.28286 4.29308 4.31718 4.34521 4.36703 4.37534 4.38570 4.56471 4.59636 4.61487 4.63768 4.64774 4.67297 4.68657 4.69777 4.69988 4.70463 4.71588 4.72207 4.73622 4.74187 4.75094 4.78647 4.80738 4.82433 4.83728 4.84673 4.85309 4.87167 4.88792 4.93606 4.95997 4.97427 4.98722 4.99947 5.01427 5.02197 5.03109 5.04307 5.06086 5.08259 5.09693 5.11384 5.12212 5.13016 5.14207 5.17493 5.18147 5.19695 5.21742 5.22340 5.22887 5.26028 5.26407 5.27639 5.28461 5.29346 5.30249 5.31373 5.33329 5.33764 5.37106 5.37691 5.38972 5.39882 5.40778 5.41825 5.42506 5.43845 5.45999 5.46741 5.49068 5.49506 5.51079 5.53820 5.54667 5.57802 5.58018 5.58886 5.61004 5.61608 5.61701 5.63008 5.66106 5.68574 5.71418 5.73197 5.73608 5.75063 5.77135 5.77807 5.80812 5.82878 5.87187 5.91348 5.93324 6.08379 6.44612 6.46673 6.52073 6.53828 6.56589 6.58839 6.64195 6.65157 6.65249 6.65763 6.66170 6.68470 6.70677 6.75301 6.76474 6.77736 6.83870 6.86393 6.87831 6.91319 6.92311 6.93273 6.96218 6.97069 6.97675 6.99098 6.99842 7.02122 7.06316 7.06658 7.07467 7.08812 7.10083 7.12154 7.16971 7.24519 7.33658 7.36253 7.40657 7.43969 7.45521 7.65381 8.02409 8.06128 14.32142 14.33715 14.35928 14.36938 14.37528 14.38066 14.39077 14.39490 14.40407 14.40887 14.41683 14.42184 14.42720 14.44192 14.45026 14.45157 14.46621 14.47269 14.48178 14.51069 14.56052 14.64000 14.64708 14.65353 14.66094 14.66478 14.67403 14.79777 14.88841 14.96631 15.01283 15.03458 15.05523 15.06771 15.08929 16.00050 19.33563 19.35138 19.36175 19.36951 19.39307 19.39727 19.41049 19.41891 19.44099 19.49453 19.51875 19.57574 19.61683 19.63872 19.66307 49.97340 49.98565 50.00128 50.02937 50.04034 50.06958 50.14923 66.98364 67.05436 67.08999 1-A. Mulliken charges: 1 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.748547 0.475016 0.577035 0.305038 -0.641602 0.361114 -0.902733 0.503449 0.276998 0.282711 -0.598582 0.308534 -0.672141 0.359458 0.313618 -0.722939 0.310715 0.440888 -0.592734 0.241339 0.331228 1.140342 -0.466800 -0.428914 -0.452492 -0.00000 0.2464 0.9397 1.7370 1.9902 -66.9946 -81.0885 -57.2180 -0.3159 -1.3629 8.8830 1.4391 -12.6548 11.2157 -0.3159 -1.3629 8.8830 64.7110 -6.3563 24.4326 -12.1165 1.8799 14.3035 -5.6037 -7.6524 9.6827 -3.2089 -1099.9868 -1131.1155 -434.9576 -4.2257 57.0277 25.7529 40.5063 -43.7019 69.5937 -413.6227 -300.7606 -246.2845 10.6915 -8.9225 -34.0688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0750909 RMSD=2.432e-09 Dipole=0.6311104,-0.3000579,-0.3532252 Quadrupole=8.6834578,-3.6640581,-5.0193997,-4.5830896,-0.2811196,6.7972811 PG=C01 [X(B1F3H14O7)] 0 0.0134101576 2.3013041865 0.882738247 0 0.666441453 1.8938540913 1.5545566719 0 0.5345045321 2.3401520123 -0.0569007907 0 2.2543627098 0.625647906 1.6964609822 0 2.5656074959 -0.0304661179 -0.1220734485 0 1.786678951 -0.6172957359 -0.1759739898 0 -1.5706808226 0.3028545718 0.3641057476 0 -0.7035639773 1.6011051211 0.7530693827 0 3.3249056354 -0.5503222566 -0.4048027688 0 -2.5040803565 0.3191878449 0.6008339177 0 1.6467756852 0.98208526 2.3689478044 0 1.0772291574 0.2308205378 2.6050818157 0 -0.8436047261 0.8825423053 -2.4085274128 0 -0.6479300408 0.0144463818 -2.8088904447 0 -1.291529162 0.6550539165 -1.5767290953 0 1.1922110389 2.1790004914 -1.2898472733 0 1.8758936112 1.504680093 -1.1286040723 0 0.512908276 1.7408575697 -1.8731665132 0 -0.2164240393 -1.8123346176 -2.8144340738 0 -0.7587926094 -2.5264785747 -3.1618885449 0 -0.1805037689 -1.9385095077 -1.8536625433 0 -0.9678330184 -0.9804773955 0.7835116322 0 -0.406973588 -0.8686383352 2.0745395707 0 -1.8809668294 -2.009744123 0.7058554488 0 0.1335884597 -1.2320255488 -0.1320537656