Gaussian 16 GINC-CIBELES2-196 LAMSABHI Optimization 9Agua-BF3 CONF149 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8437,-1.708,-.5854;-2.0833,-1.4615,-1.1325;-.789,-1.0629,.7018;-.5546,-3.0332,-.4241;.1948,-1.0986,-1.4799;1.153,-1.3637,-1.2999;.1334,-.0712,-1.7435;.8017,.8629,2.6403;-2.5955,1.6252,-.6842;2.4156,.1945,1.6022;.074,1.289,-2.0541;-.872,1.5649,-1.9758;2.6332,-1.6525,-.9042;2.6777,-2.4969,-.4498;.5937,1.8121,-1.4153;2.9127,-.9647,-.2641;-2.543,1.6781,-1.653;-2.8769,.8294,-1.9573;1.2751,-.0056,2.6178;.643,-.6212,2.2313;3.0823,.3797,.8595;3.9382,.498,1.2778;1.6768,2.5141,-.1264;2.2864,1.8005,.1606;2.2245,3.2412,-.4293;-2.3165,1.1606,1.1254;-1.8604,.3106,.9963;-3.1072,.9631,1.632;.0311,2.3528,2.2969;-.8585,2.1328,1.982;.5069,2.6604,1.513; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212081/Gau-658.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212081/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF149 #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 9Agua-BF3 CONF149 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 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 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 -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 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 15 16 17 19 21 21 23 23 26 26 29 29 2 3 4 5 27 6 7 13 11 19 29 17 26 19 21 12 15 17 14 16 23 21 18 20 22 24 24 25 27 28 30 31 1.3772 1.4409 1.366 1.4999 1.7666 1.0104 1.0625 1.5591 1.3965 0.9894 1.7122 0.9717 1.8889 1.5402 1.015 0.9885 0.9756 1.7057 0.9599 0.9803 1.8241 1.7603 0.9614 0.9633 0.9599 1.7722 0.9814 0.9593 0.9733 0.9597 0.969 0.9672 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 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 2 2 2 3 3 4 1 1 1 6 17 7 7 12 6 6 14 9 9 12 8 8 10 10 10 10 16 16 22 15 15 24 9 9 27 8 8 30 1 1 1 1 1 1 3 5 5 5 9 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 27 6 7 7 26 12 15 15 14 16 16 12 18 18 10 20 20 16 22 24 22 24 24 24 25 25 27 28 28 30 31 31 107.9906 114.2706 108.2754 108.7117 108.9453 108.5442 118.2922 116.3418 120.0513 110.6553 163.8517 107.1542 110.7269 107.9556 109.091 107.8445 107.1467 103.7695 104.4016 102.8064 104.7904 104.841 107.7155 105.329 106.816 98.0373 117.2656 108.4987 118.2651 107.1943 114.0555 106.793 99.0343 115.7582 106.0444 106.3085 102.5879 105.0978 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|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 19 19 11 11 13 21 3 5 5 19 19 11 11 13 21 3 6 7 8 10 12 15 16 24 27 6 7 8 10 12 15 16 24 27 13 11 29 21 17 23 21 23 26 13 11 29 21 17 23 21 23 26 8 8 1 1 1 3 3 1 8 8 8 1 1 1 3 3 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.0756 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 178.3654 170.6993 175.524 166.2035 173.0057 169.8206 171.1676 173.2554 181.7978 179.3554 189.3498 174.4308 179.2461 172.9999 185.2203 171.4021 172.6495 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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 7 7 12 12 6 6 6 14 14 14 8 8 8 20 20 20 10 10 20 20 26 26 17 17 10 10 16 16 22 22 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 9 9 9 9 21 21 21 21 21 21 3 3 3 5 5 5 5 5 5 26 26 11 11 11 11 13 13 13 13 17 17 17 17 23 23 23 23 21 21 21 21 21 21 21 21 21 21 21 21 29 29 29 29 17 17 26 26 23 23 23 23 23 23 27 27 27 6 7 6 7 6 7 9 28 12 15 12 15 14 16 14 16 9 18 9 18 24 25 24 25 10 22 24 10 22 24 16 22 24 16 22 24 30 31 30 31 12 18 27 28 15 25 15 25 15 25 -23.982 -148.4737 93.4089 -167.9575 54.2083 74.8324 -63.0018 -43.3905 178.7753 -19.9724 101.897 -25.4609 91.7909 -164.5799 -47.3281 26.6773 -88.4762 165.3352 50.1817 71.8773 -34.9755 -44.0388 -150.8915 23.9053 140.8839 139.4753 -103.5462 62.2346 -178.341 -40.158 -52.6846 66.7398 -155.0773 -128.1262 104.6425 -17.6967 -18.1434 -145.3747 92.2861 118.5244 10.2067 8.2051 -100.1126 -39.5091 67.8614 -18.3006 -131.0964 -92.3173 141.9457 15.2696 -110.4674 155.304 29.567 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|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 407 A 394 A 612 407 1094.8370908407 31 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= 394 RedAO= T EigKep= 1.82D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 32 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00168 0.00276 0.00308 0.00383 0.00443 0.00549 0.00600 0.00774 0.00827 0.00929 0.01448 0.01548 0.01789 0.01987 0.02293 0.02360 0.02618 0.02987 0.03214 0.03523 0.03774 0.03821 0.04024 0.04337 0.04650 0.05029 0.05315 0.05495 0.05683 0.05777 0.06064 0.06277 0.06443 0.06786 0.06991 0.07138 0.07154 0.07342 0.07496 0.08093 0.08452 0.08743 0.09225 0.09274 0.09624 0.10060 0.10527 0.10842 0.11199 0.11665 0.12320 0.12391 0.13148 0.13830 0.14731 0.14908 0.16763 0.17049 0.17463 0.20204 0.21509 0.28746 0.29585 0.35569 0.38220 0.44481 0.45538 0.48466 0.49130 0.49898 0.50382 0.50880 0.51575 0.51962 0.52177 0.52528 0.54019 0.54972 0.55201 0.55256 0.55525 0.55573 0.55755 0.59761 1.53670 17.47407 -1.52674094e-07 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 R26 R27 R28 R29 R30 R31 R32 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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.62676 2.74457 2.58853 2.84205 3.37177 1.89743 1.97811 3.02242 2.74151 1.86613 3.32144 1.83890 3.62032 2.98378 1.91424 1.86688 1.84370 3.29479 1.81859 1.85540 3.48380 3.36907 1.82831 1.83106 1.81945 3.42060 1.85792 1.81900 1.84437 1.81913 1.83729 1.83434 1.87959 2.00876 1.88178 1.91002 1.88716 1.89313 2.12960 2.00930 2.03999 1.92819 2.74380 1.85313 1.95757 1.89423 2.01016 1.94569 1.87556 1.88271 1.80757 1.77117 1.82741 1.81462 1.90268 1.77715 1.86966 1.71018 2.06644 1.90006 2.07722 1.93006 2.02975 1.86398 1.69064 2.10548 1.86194 1.85911 1.80514 1.85508 3.06458 3.12055 2.95745 3.01730 2.84072 3.01001 2.92450 2.93946 2.95576 3.21008 3.16613 3.33096 3.03029 3.19502 2.99493 3.24700 2.99207 2.86233 -0.17318 -2.36837 1.85588 -2.97614 1.00076 1.27942 -1.02687 -0.79029 -3.09658 -0.44856 1.76676 -0.44198 1.61652 -2.77652 -0.71801 0.63341 -1.50137 2.95115 0.81637 1.43277 -0.41920 -0.60809 -2.46007 0.36298 2.46979 2.37472 -1.80166 1.04828 3.10090 -0.71418 -1.12032 0.93231 -2.88277 -2.26872 1.80313 -0.35099 -0.36502 -2.57635 1.55271 2.22409 0.30802 0.28507 -1.63100 -0.90177 0.96632 -0.27645 -2.26678 -1.50751 2.48750 0.30059 -1.98758 2.80602 0.51784 0.00002 0.00005 -0.00000 -0.00002 0.00002 0.00003 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00000 0.00001 -0.00011 0.00002 0.00003 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00005 -0.00008 0.00002 -0.00004 0.00002 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00006 -0.00002 -0.00013 0.00027 -0.00003 0.00003 -0.00001 -0.00009 -0.00003 0.00012 -0.00000 0.00025 0.00052 -0.00019 -0.00003 -0.00002 -0.00004 -0.00001 -0.00005 -0.00007 0.00026 -0.00001 -0.00004 0.00000 -0.00043 -0.00002 -0.00002 -0.00004 -0.00002 -0.00000 -0.00003 0.00000 -0.00011 0.00004 0.00003 -0.00004 0.00007 0.00007 -0.00005 -0.00014 -0.00000 -0.00018 -0.00009 -0.00019 0.00006 -0.00023 -0.00006 0.00000 0.00013 0.00008 -0.00013 0.00008 0.00001 -0.00012 -0.00006 -0.00001 0.00022 -0.00008 -0.00011 0.00009 -0.00037 0.00002 0.00004 -0.00019 0.00016 0.00008 -0.00014 -0.00024 -0.00009 -0.00018 -0.00011 0.00017 -0.00012 0.00007 0.00046 0.00023 0.00025 -0.00001 -0.00028 -0.00019 -0.00030 -0.00044 0.00018 0.00022 0.00006 -0.00031 0.00005 0.00017 0.00028 0.00020 0.00017 0.00037 0.00016 0.00037 0.00011 0.00031 -0.00035 -0.00023 -0.00030 -0.00038 -0.00004 -0.00011 -0.00003 0.00027 -0.00034 -0.00003 0.00022 0.00014 0.00044 0.00037 0.00013 -0.00009 0.00008 -0.00014 0.00044 0.00039 0.00021 0.00070 0.00066 0.00048 0.00011 0.00011 -0.00001 0.00005 0.00005 -0.00007 -0.00039 -0.00019 -0.00033 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0.00003 -0.00017 -0.00025 -0.00021 -0.00029 0.00014 0.00009 0.00007 0.00002 -0.00019 -0.00002 0.00001 0.00028 0.00046 0.00048 0.00000 0.00009 0.00012 0.00012 0.00021 0.00024 0.00020 0.00015 -0.00001 -0.00006 0.00037 0.00060 -0.00029 -0.00011 -0.00017 -0.00008 -0.00004 0.00006 -0.00017 -0.00008 0.00003 0.00009 -0.00002 -0.00017 0.00017 0.00002 0.00010 -0.00013 -0.00023 -0.00001 0.00006 -0.00001 0.00016 0.00025 -0.00010 -0.00002 -0.00001 0.00004 0.00001 -0.00004 0.00003 0.00036 -0.00002 -0.00003 -0.00000 -0.00041 0.00002 -0.00000 -0.00004 -0.00001 0.00002 0.00002 -0.00001 -0.00008 0.00004 -0.00002 -0.00003 0.00010 -0.00012 0.00008 -0.00001 -0.00017 0.00004 -0.00018 -0.00008 -0.00003 -0.00040 -0.00033 -0.00002 0.00013 0.00008 0.00009 -0.00007 0.00007 0.00011 0.00014 0.00011 -0.00004 -0.00023 0.00002 0.00007 -0.00030 -0.00004 0.00004 -0.00027 0.00004 0.00002 -0.00007 -0.00013 -0.00009 0.00018 -0.00017 0.00004 -0.00015 0.00012 0.00044 0.00015 0.00012 0.00004 -0.00035 -0.00010 -0.00033 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2.02971 1.86402 1.69036 2.10552 1.86196 1.85904 1.80502 1.85499 3.06476 3.12038 2.95749 3.01715 2.84084 3.01046 2.92465 2.93957 2.95580 3.20973 3.16603 3.33062 3.03014 3.19496 2.99489 3.24688 2.99192 2.86259 -0.17318 -2.36827 1.85589 -2.97632 1.00077 1.27925 -1.02685 -0.79048 -3.09658 -0.44857 1.76665 -0.44227 1.61602 -2.77665 -0.71836 0.63280 -1.50137 2.95053 0.81637 1.43282 -0.41931 -0.60786 -2.45999 0.36325 2.46980 2.37487 -1.80177 1.04852 3.10127 -0.71396 -1.11933 0.93342 -2.88181 -2.26861 1.80332 -0.35088 -0.36484 -2.57610 1.55288 2.22391 0.30798 0.28473 -1.63120 -0.90072 0.96755 -0.27728 -2.26746 -1.50778 2.48743 0.30046 -1.98751 2.80565 0.51768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000019 0.001274 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.325621e-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 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 15 16 17 19 21 21 23 23 26 26 29 29 2 3 4 5 27 6 7 13 11 19 29 17 26 19 21 12 15 17 14 16 23 21 18 20 22 24 24 25 27 28 30 31 1.39 1.4524 1.3698 1.5039 1.7843 1.0041 1.0468 1.5994 1.4507 0.9875 1.7576 0.9731 1.9158 1.5789 1.013 0.9879 0.9756 1.7435 0.9624 0.9818 1.8435 1.7828 0.9675 0.969 0.9628 1.8101 0.9832 0.9626 0.976 0.9626 0.9723 0.9707 -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 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 2 2 2 3 3 4 1 1 1 6 17 7 7 12 6 6 14 9 9 12 8 8 10 10 10 10 16 16 22 15 15 24 9 9 27 8 8 30 1 1 1 1 1 1 3 5 5 5 9 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 27 6 7 7 26 12 15 15 14 16 16 12 18 18 10 20 20 16 22 24 22 24 24 24 25 25 27 28 28 30 31 31 107.6925 115.0935 107.8181 109.4359 108.1263 108.4686 122.0169 115.1245 116.8829 110.4773 157.2083 106.1766 112.1604 108.5312 115.1737 111.4796 107.4615 107.8716 103.566 101.4807 104.7028 103.9698 109.0157 101.8232 107.1236 97.9862 118.3984 108.8656 119.016 110.5842 116.296 106.7982 96.8665 120.6351 106.6815 106.5192 103.4272 106.2885 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 19 19 11 11 13 21 3 5 5 19 19 11 11 13 21 6 7 8 10 12 15 16 24 27 6 7 8 10 12 15 16 24 13 11 29 21 17 23 21 23 26 13 11 29 21 17 23 21 23 8 8 1 1 1 3 3 1 8 8 8 1 1 1 3 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.5876 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.7945 169.4495 172.8786 162.761 172.4611 167.5614 168.4185 169.3528 183.9241 181.4057 190.8498 173.6227 183.0613 171.5966 186.0396 171.4329 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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 7 7 12 12 6 6 6 14 14 14 8 8 8 20 20 20 10 10 20 20 26 26 17 17 10 10 16 16 22 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 9 9 9 9 21 21 21 21 21 3 3 3 5 5 5 5 5 5 26 26 11 11 11 11 13 13 13 13 17 17 17 17 23 23 23 23 21 21 21 21 21 21 21 21 21 21 21 21 29 29 29 29 17 17 26 26 23 23 23 23 23 27 27 27 6 7 6 7 6 7 9 28 12 15 12 15 14 16 14 16 9 18 9 18 24 25 24 25 10 22 24 10 22 24 16 22 24 16 22 24 30 31 30 31 12 18 27 28 15 25 15 25 15 -9.9222 -135.6978 106.334 -170.5201 57.3395 73.3054 -58.835 -45.2803 -177.4207 -25.7007 101.2278 -25.3237 92.6199 -159.0827 -41.1392 36.2917 -86.0223 169.0887 46.7747 82.0919 -24.0184 -34.8411 -140.9514 20.7975 141.5088 136.0613 -103.2274 60.0619 177.6685 -40.9194 -64.1894 53.4172 -165.1707 -129.988 103.3117 -20.1104 -20.9139 -147.6142 88.9637 127.4311 17.6482 16.3335 -93.4494 -51.6677 55.3662 -15.8392 -129.877 -86.3739 142.5231 17.2228 -113.8802 160.7732 -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|-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) -0.0335231264 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 0 0 0 0 0 0 211.8008096 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5.458441 0.000000 2.835618 2.837644 1.784265 3.860116 3.709878 4.294374 3.602411 3.120622 2.251645 4.484511 3.895520 3.458264 5.422589 5.806234 3.948121 5.313554 2.993456 2.975785 3.489714 2.868387 5.171768 6.010333 4.562040 4.754167 5.461310 0.975996 0.000000 4.284448 3.982711 3.296090 5.230563 5.211896 5.841314 5.016579 3.986173 2.544885 5.709627 5.054955 4.422719 6.961868 7.336480 5.061710 6.797783 3.484432 3.627995 4.547939 4.090438 6.452399 7.224186 5.552499 5.885632 6.359671 0.962642 1.555197 0.000000 4.940022 5.417759 3.698480 5.942444 5.051877 5.206373 4.596740 1.757628 3.932037 3.337913 4.285063 4.202324 5.683906 6.224880 3.629178 5.074627 4.598272 5.099713 2.724031 3.046627 3.942054 4.496993 2.893563 3.148824 3.564327 2.856883 3.049719 3.476031 0.000000 4.548444 4.813768 3.330467 5.627246 4.840939 5.172496 4.385741 2.237480 3.102733 3.927284 4.086144 3.798868 5.903280 6.440151 3.611225 5.431705 3.867670 4.361478 3.131391 3.169151 4.560316 5.225252 3.365535 3.730084 4.094380 1.927020 2.289830 2.556988 0.972254 0.000000 4.907675 5.398392 3.857215 5.988495 4.735261 4.861428 4.139305 2.196326 3.883383 3.177921 3.633664 3.669438 5.312310 5.967862 2.859695 4.688741 4.376982 4.943730 3.027960 3.345202 3.549529 4.143903 1.972875 2.391555 2.617372 3.271105 3.419920 4.044172 0.970691 1.554644 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4905,1.3225,-.3894;-2.7208,.7659,-.06;-.7661,.3503,-1.1891;-1.5534,2.5124,-1.0651;-.7269,1.5398,.8879;.118,2.0741,.7939;-.5637,.6997,1.4906;1.7518,-1.1356,-1.7771;-2.2453,-2.2047,.481;2.7708,.3718,-.8029;-.3513,-.492,2.2903;-1.0833,-1.1134,2.058;1.5455,2.7832,.6614;1.5941,3.4864,.0061;.4992,-.9248,2.0871;2.2511,2.1341,.4497;-2.5074,-1.8069,1.3295;-2.9953,-1.0136,1.0672;1.9014,-.1848,-1.9977;1.0166,.2076,-1.9538;3.2044,.6789,.0595;4.1453,.7817,-.1172;2.1765,-1.441,1.5225;2.6533,-.6829,1.117;2.7587,-1.808,2.1954;-1.4423,-2.2904,-1.2562;-1.3379,-1.3285,-1.3842;-1.9413,-2.6172,-2.0118;1.3775,-2.6563,-.9791;.4118,-2.7604,-1.0216;1.5918,-2.4813,-.0486; 0.4957814 0.4326124 0.3430425 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.71D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 1.93023928e+00 -4.62810232e-01 1.75719103e-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 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002355135 -0.000960087 -0.002334398 -0.007161232 0.004700630 -0.003795554 0.002417110 0.006881412 0.006770577 0.003562709 -0.007348355 0.000478207 0.002124708 0.000965314 -0.002010145 -0.003932457 0.000393792 -0.000058225 -0.000291289 -0.004341291 0.001731177 -0.001093902 0.000041526 0.000897648 -0.000958998 -0.000188278 0.003566801 0.000497717 -0.000420947 0.001040249 0.000312642 0.001780485 -0.001559818 -0.000417812 0.001275065 -0.000070604 0.000282584 0.000361696 -0.002106588 0.001199796 -0.003064897 0.001322274 0.000566686 0.001497601 0.000742494 0.001300512 0.000817209 0.001573679 0.001652450 0.002443087 -0.001780107 -0.002156532 -0.003778661 -0.000899971 0.001561024 0.000377203 0.001484207 -0.003865285 -0.003072046 -0.001847573 -0.000659871 0.000329639 -0.002479845 0.003038969 0.000298418 0.001002170 -0.004287221 -0.000693536 0.000716995 0.002608669 -0.001272296 0.000754988 0.001939633 0.002742144 -0.000984598 0.001859478 0.004184146 -0.001080051 0.001481941 -0.004682243 -0.000522107 -0.002896586 -0.000495649 0.001824627 0.001284506 -0.000142617 0.002395520 -0.003851434 -0.000275875 -0.001293801 0.001526349 0.001647411 -0.003478229 0.007348355 0.002505948 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99329627194 -1012.99329707679 -0.000000804852 -1012.99329706399 0.000000012804 -1012.99329709435 -0.000000030366 -1012.99329709453 -0.000000000176 -1012.99329709462 -0.000000000086 -1012.99329709 6 1.009881170313e+03 -4.595600342934e+03 1.475735334446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT26730.600S Fri Sep 30 00:05:27 2022 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 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.898063 -0.351961 -0.425409 -0.329182 -0.908632 0.533942 0.542304 0.387379 0.355147 0.437883 -0.737505 0.401907 -0.667554 0.278748 0.386479 0.403364 -0.593661 0.267686 -0.645266 0.297334 -0.778420 0.307203 -0.703891 0.374901 0.301891 -0.655012 0.295846 0.294718 -0.631848 0.346259 0.317286 -0.00000 -24.66447 -24.65054 -24.64278 -19.17235 -19.16836 -19.16460 -19.16433 -19.15917 -19.13806 -19.13450 -19.13124 -19.12842 -6.87386 -1.21133 -1.16873 -1.16501 -1.07534 -1.06194 -1.05451 -1.05290 -1.04236 -1.03027 -1.02635 -1.01554 -1.01180 -0.60360 -0.59751 -0.58792 -0.57920 -0.57588 -0.56818 -0.55792 -0.55144 -0.54466 -0.54045 -0.53128 -0.51516 -0.50213 -0.46363 -0.45538 -0.44850 -0.43904 -0.43208 -0.42847 -0.41934 -0.41402 -0.40658 -0.40337 -0.39777 -0.39133 -0.38366 -0.37783 -0.37624 -0.36633 -0.36074 -0.35604 -0.35315 -0.34180 -0.33755 -0.32387 -0.32173 -0.02683 -0.00530 0.00690 0.02440 0.03581 0.04776 0.05667 0.07071 0.07582 0.08385 0.09330 0.10367 0.10751 0.10922 0.11804 0.12649 0.12903 0.13412 0.14628 0.14708 0.15666 0.16201 0.16463 0.16996 0.17592 0.17887 0.18341 0.19208 0.19701 0.20326 0.20982 0.21608 0.21944 0.22479 0.22649 0.23042 0.23429 0.23848 0.24164 0.24595 0.24912 0.25542 0.25756 0.26457 0.27160 0.27389 0.27943 0.28245 0.28593 0.29447 0.29577 0.30471 0.30818 0.31343 0.32030 0.32953 0.33835 0.34936 0.35299 0.36950 0.37983 0.39159 0.39639 0.40791 0.42489 0.42878 0.43090 0.44299 0.46102 0.47348 0.47812 0.49374 0.49885 0.50426 0.51065 0.51988 0.52478 0.53309 0.54727 0.54839 0.55177 0.56882 0.57760 0.58257 0.59706 0.59826 0.60703 0.61649 0.62660 0.63083 0.64715 0.64778 0.67440 0.68329 0.69067 0.78579 0.91927 0.93098 0.94328 0.94959 0.95125 0.96386 0.96604 0.98683 0.99046 0.99702 1.00153 1.00705 1.02158 1.02537 1.03071 1.03449 1.04749 1.05073 1.05642 1.06567 1.07304 1.07968 1.09060 1.10108 1.10807 1.12284 1.12639 1.13928 1.18194 1.22523 1.24088 1.25029 1.25804 1.26536 1.26813 1.29713 1.30562 1.30800 1.31303 1.32535 1.32921 1.33426 1.33876 1.35424 1.36183 1.36930 1.38625 1.39042 1.39382 1.40548 1.41263 1.42681 1.43001 1.43605 1.45281 1.46023 1.46534 1.47701 1.48962 1.50389 1.51226 1.51909 1.53587 1.54041 1.55551 1.55765 1.57693 1.59279 1.61155 1.62241 1.64321 1.65977 1.67655 1.67806 1.70040 1.71568 1.72563 1.73289 1.74589 1.75726 1.78617 1.80713 1.81244 1.83726 1.88322 1.96882 1.98240 1.99003 2.00356 2.01128 2.04411 2.06579 2.09097 2.10662 2.15865 2.18075 2.20629 2.22847 2.24393 2.25429 2.27352 2.30574 2.31127 2.32806 2.34552 2.35304 2.37446 2.39695 2.43888 2.44423 2.50191 2.51006 2.52904 2.54825 2.60666 2.63001 2.65364 2.65579 2.68108 2.69125 2.72002 2.72625 2.76842 2.78490 2.80066 2.82337 2.85478 2.88030 3.02551 3.05444 3.06267 3.09076 3.09997 3.10455 3.10773 3.11514 3.12430 3.13687 3.15602 3.15856 3.16658 3.17450 3.19953 3.21107 3.24709 3.25967 3.26975 3.27522 3.28783 3.29459 3.30870 3.32474 3.33877 3.34402 3.45428 3.62790 3.64923 3.67770 3.68297 3.69857 3.71384 3.72564 3.75949 3.78150 3.79128 3.80256 3.80852 3.81673 3.82465 3.84042 3.86464 3.88093 3.88350 3.88533 3.89638 3.90052 3.90891 3.91421 3.92080 3.92568 3.94865 3.98491 4.07516 4.24393 4.26006 4.39482 4.64255 4.66391 4.96477 4.98954 4.99925 5.00526 5.01905 5.02855 5.03288 5.04428 5.07251 5.32091 5.34954 5.36161 5.37744 5.38846 5.41043 5.45883 5.47024 5.54008 5.61887 5.62954 5.63766 5.64272 5.65189 5.66968 5.67189 5.72187 5.81522 6.33512 6.33950 6.36891 6.39884 6.43279 6.46042 6.55302 6.63830 6.66688 14.55848 49.85513 49.86902 49.88147 49.89712 49.90591 49.91812 49.92832 49.94673 49.95529 66.83430 66.84171 66.85041 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 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.891145 -0.360968 -0.445682 -0.311464 -0.863300 0.538843 0.528594 0.362843 0.341285 0.420688 -0.734420 0.388059 -0.670224 0.280318 0.390042 0.391222 -0.588956 0.273701 -0.622321 0.294793 -0.756151 0.306018 -0.699466 0.365079 0.304355 -0.641605 0.291688 0.296058 -0.643824 0.346297 0.327352 -0.00000 1.99961982e+00 -4.43180253e-01 -4.04646786e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0825 -1.1265 -0.1029 5.2069 -69.6970 -82.8020 -86.7118 11.1283 12.8230 -0.3311 10.0399 -3.0650 -6.9749 11.1283 12.8230 -0.3311 87.1008 24.7538 -12.4472 15.1471 -0.4319 8.1794 -3.9887 -19.2433 -8.7024 -49.3104 -1452.0397 -1471.2306 -899.1870 46.4731 93.9886 111.7098 -30.1806 121.7049 6.1252 -552.2464 -424.4882 -387.3700 -6.7042 61.9490 -13.3454 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9932971 8.469E-9 1.831E-5 14.9784316,-3.6983743,-11.2800574,0.5610607,-3.8532104,-2.3464346 C01 [X(B1F3H18O9)] 1.6016352 0.9144959 0.8916206 0.000026164 -0.000031994 -0.000053373 -0.000015962 0.000010394 -0.000010573 0.000013698 0.000018861 0.000033052 -0.000005263 -0.000000310 0.000000735 -0.000058650 -0.000048785 0.000019766 0.000038399 0.000027901 0.000010586 0.000014857 0.000034375 -0.000006569 0.000008812 -0.000003178 -0.000010057 -0.000029591 -0.000036688 -0.000026144 -0.000011438 0.000021947 0.000010412 0.000019188 -0.000014468 -0.000007167 0.000012979 -0.000007130 -0.000000195 0.000011451 0.000006469 -0.000015510 -0.000004193 -0.000007320 0.000005874 -0.000017077 0.000012865 0.000004117 -0.000011641 -0.000014385 -0.000014394 0.000029924 0.000012321 0.000021145 -0.000014871 0.000006066 -0.000000039 -0.000004150 -0.000013835 -0.000013534 -0.000006904 -0.000003150 0.000015501 0.000009721 0.000018358 0.000017559 0.000008408 -0.000009087 -0.000012663 -0.000014301 0.000012349 0.000011936 0.000002915 -0.000024209 0.000010625 0.000003490 0.000010605 0.000001050 -0.000004536 0.000007114 0.000027560 -0.000009352 0.000012510 -0.000017754 -0.000001938 -0.000005434 0.000005555 0.000010805 0.000006848 0.000026216 -0.000011737 -0.000007270 -0.000006954 0.000010792 0.000008262 -0.000026764 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8703,-1.6438,-.6046;-2.1043,-1.359,-1.1776;-.7895,-.9198,.6519;-.6264,-2.973,-.3812;.1966,-1.111,-1.5209;1.134,-1.3861,-1.2891;.1599,-.0895,-1.7466;.7416,.8259,2.5233;-2.7005,1.584,-.6067;2.463,.1785,1.5867;.0779,1.3319,-2.0248;-.8697,1.5823,-1.9014;2.6492,-1.6711,-.8637;2.8093,-2.5365,-.4744;.6207,1.8594,-1.409;2.9773,-.9974,-.2292;-2.5797,1.5074,-1.5692;-2.77,.5758,-1.7483;1.1902,-.0532,2.4919;.5635,-.6189,2.0164;3.1723,.3758,.8909;4.0089,.4706,1.3579;1.7827,2.5387,-.1493;2.4048,1.8423,.1582;2.3191,3.289,-.4248;-2.4288,1.1768,1.2455;-1.9943,.313,1.1125;-3.1788,1.0219,1.8289;.009,2.3747,2.1309;-.9022,2.186,1.8491;.4877,2.6552,1.3345; Gaussian 16 GINC-CIBELES2-196 LAMSABHI Optimization 9Agua-BF3 CONF149 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8703,-1.6438,-.6046;-2.1043,-1.359,-1.1776;-.7895,-.9198,.6519;-.6264,-2.973,-.3812;.1966,-1.111,-1.5209;1.134,-1.3861,-1.2891;.1599,-.0895,-1.7466;.7416,.8259,2.5233;-2.7005,1.584,-.6067;2.463,.1785,1.5867;.0779,1.3319,-2.0248;-.8697,1.5823,-1.9014;2.6492,-1.6711,-.8637;2.8093,-2.5365,-.4744;.6207,1.8594,-1.409;2.9773,-.9974,-.2292;-2.5797,1.5074,-1.5692;-2.77,.5758,-1.7483;1.1902,-.0532,2.4919;.5635,-.6189,2.0164;3.1723,.3758,.8909;4.0089,.4706,1.3579;1.7827,2.5387,-.1493;2.4048,1.8423,.1582;2.3191,3.289,-.4248;-2.4288,1.1768,1.2455;-1.9943,.313,1.1125;-3.1788,1.0219,1.8289;.009,2.3747,2.1309;-.9022,2.186,1.8491;.4877,2.6552,1.3345; Optimization 9Agua-BF3 CONF149 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 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF149/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 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 15 16 17 19 21 21 23 23 26 26 29 29 2 3 4 5 27 6 7 13 11 19 29 17 26 19 21 12 15 17 14 16 23 21 18 20 22 24 24 25 27 28 30 31 1.39 1.4524 1.3698 1.5039 1.7843 1.0041 1.0468 1.5994 1.4507 0.9875 1.7576 0.9731 1.9158 1.5789 1.013 0.9879 0.9756 1.7435 0.9624 0.9818 1.8435 1.7828 0.9675 0.969 0.9628 1.8101 0.9832 0.9626 0.976 0.9626 0.9723 0.9707 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 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 2 2 2 3 3 4 1 1 1 6 17 7 7 12 6 6 14 9 9 12 8 8 10 10 10 10 16 16 22 15 15 24 9 9 27 8 8 30 1 1 1 1 1 1 3 5 5 5 9 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 27 6 7 7 26 12 15 15 14 16 16 12 18 18 10 20 20 16 22 24 22 24 24 24 25 25 27 28 28 30 31 31 107.6925 115.0935 107.8181 109.4359 108.1263 108.4686 122.0169 115.1245 116.8829 110.4773 157.2083 106.1766 112.1604 108.5312 115.1737 111.4796 107.4615 107.8716 103.566 101.4807 104.7028 103.9698 109.0157 101.8232 107.1236 97.9862 118.3984 108.8656 119.016 110.5842 116.296 106.7982 96.8665 120.6351 106.6815 106.5192 103.4272 106.2885 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|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 19 19 11 11 13 21 3 5 5 19 19 11 11 13 21 3 6 7 8 10 12 15 16 24 27 6 7 8 10 12 15 16 24 27 13 11 29 21 17 23 21 23 26 13 11 29 21 17 23 21 23 26 8 8 1 1 1 3 3 1 8 8 8 1 1 1 3 3 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.5876 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 178.7945 169.4495 172.8786 162.761 172.4611 167.5614 168.4185 169.3528 183.9241 181.4057 190.8498 173.6227 183.0613 171.5966 186.0396 171.4329 163.9996 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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 7 7 12 12 6 6 6 14 14 14 8 8 8 20 20 20 10 10 20 20 26 26 17 17 10 10 16 16 22 22 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 9 9 9 9 21 21 21 21 21 21 3 3 3 5 5 5 5 5 5 26 26 11 11 11 11 13 13 13 13 17 17 17 17 23 23 23 23 21 21 21 21 21 21 21 21 21 21 21 21 29 29 29 29 17 17 26 26 23 23 23 23 23 23 27 27 27 6 7 6 7 6 7 9 28 12 15 12 15 14 16 14 16 9 18 9 18 24 25 24 25 10 22 24 10 22 24 16 22 24 16 22 24 30 31 30 31 12 18 27 28 15 25 15 25 15 25 -9.9222 -135.6978 106.334 -170.5201 57.3395 73.3054 -58.835 -45.2803 -177.4207 -25.7007 101.2278 -25.3237 92.6199 -159.0827 -41.1392 36.2917 -86.0223 169.0887 46.7747 82.0919 -24.0184 -34.8411 -140.9514 20.7975 141.5088 136.0613 -103.2274 60.0619 177.6685 -40.9194 -64.1894 53.4172 -165.1707 -129.988 103.3117 -20.1104 -20.9139 -147.6142 88.9637 127.4311 17.6482 16.3335 -93.4494 -51.6677 55.3662 -15.8392 -129.877 -86.3739 142.5231 17.2228 -113.8802 160.7732 29.6701 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|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. 0.00058 0.00082 0.00153 0.00212 0.00255 0.00287 0.00335 0.00363 0.00475 0.00498 0.00597 0.00635 0.00758 0.00802 0.00819 0.00861 0.00983 0.01025 0.01083 0.01151 0.01301 0.01337 0.01427 0.01521 0.01615 0.01641 0.01683 0.01768 0.01883 0.01952 0.02008 0.02119 0.02283 0.02355 0.02440 0.02597 0.02692 0.02870 0.02939 0.03302 0.03386 0.03544 0.03788 0.04579 0.04683 0.05362 0.05521 0.05893 0.06324 0.06422 0.06899 0.07285 0.07802 0.08406 0.08708 0.09355 0.09500 0.10709 0.11867 0.12859 0.16042 0.19199 0.21649 0.26113 0.29507 0.30862 0.31788 0.38436 0.40811 0.41368 0.43866 0.45464 0.46360 0.47385 0.47753 0.48251 0.49009 0.49402 0.49563 0.50966 0.51839 0.53690 0.53841 0.53882 0.53928 1.00975 2.00308 Angle between quadratic step and forces= 81.76 degrees. 1 2 3 0.00101436 0.00000194 0.00000000 0.00000139 0.00000061 0.00000061 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 R26 R27 R28 R29 R30 R31 R32 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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.62676 2.74457 2.58853 2.84205 3.37177 1.89743 1.97811 3.02242 2.74151 1.86613 3.32144 1.83890 3.62032 2.98378 1.91424 1.86688 1.84370 3.29479 1.81859 1.85540 3.48380 3.36907 1.82831 1.83106 1.81945 3.42060 1.85792 1.81900 1.84437 1.81913 1.83729 1.83434 1.87959 2.00876 1.88178 1.91002 1.88716 1.89313 2.12960 2.00930 2.03999 1.92819 2.74380 1.85313 1.95757 1.89423 2.01016 1.94569 1.87556 1.88271 1.80757 1.77117 1.82741 1.81462 1.90268 1.77715 1.86966 1.71018 2.06644 1.90006 2.07722 1.93006 2.02975 1.86398 1.69064 2.10548 1.86194 1.85911 1.80514 1.85508 3.06458 3.12055 2.95745 3.01730 2.84072 3.01001 2.92450 2.93946 2.95576 3.21008 3.16613 3.33096 3.03029 3.19502 2.99493 3.24700 2.99207 2.86233 -0.17318 -2.36837 1.85588 -2.97614 1.00076 1.27942 -1.02687 -0.79029 -3.09658 -0.44856 1.76676 -0.44198 1.61652 -2.77652 -0.71801 0.63341 -1.50137 2.95115 0.81637 1.43277 -0.41920 -0.60809 -2.46007 0.36298 2.46979 2.37472 -1.80166 1.04828 3.10090 -0.71418 -1.12032 0.93231 -2.88277 -2.26872 1.80313 -0.35099 -0.36502 -2.57635 1.55271 2.22409 0.30802 0.28507 -1.63100 -0.90177 0.96632 -0.27645 -2.26678 -1.50751 2.48750 0.30059 -1.98758 2.80602 0.51784 0.00002 0.00005 -0.00000 -0.00002 0.00002 0.00003 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00000 0.00001 -0.00011 0.00002 0.00003 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00005 -0.00008 0.00002 -0.00004 0.00002 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00028 0.00002 -0.00019 0.00047 0.00015 0.00018 -0.00041 -0.00036 0.00001 -0.00003 -0.00006 0.00081 -0.00001 0.00001 -0.00002 0.00000 0.00013 0.00004 -0.00005 0.00017 0.00111 -0.00002 -0.00001 -0.00001 -0.00045 0.00007 0.00001 -0.00002 0.00001 0.00002 0.00007 -0.00001 -0.00002 0.00009 -0.00007 -0.00010 0.00010 0.00053 0.00009 0.00001 -0.00035 -0.00011 -0.00051 0.00062 -0.00015 -0.00119 -0.00098 -0.00013 0.00155 0.00006 0.00064 -0.00018 0.00005 0.00075 -0.00003 0.00025 -0.00044 -0.00112 0.00079 0.00054 -0.00060 0.00048 0.00005 -0.00156 0.00132 -0.00005 -0.00025 -0.00012 0.00008 0.00039 0.00024 0.00026 -0.00045 0.00040 0.00002 0.00038 0.00014 -0.00012 -0.00067 0.00020 -0.00038 0.00008 0.00022 -0.00045 -0.00020 0.00016 0.00087 -0.00004 0.00003 0.00001 0.00036 0.00080 0.00038 0.00081 0.00046 0.00089 0.00084 0.00152 -0.00002 -0.00016 0.00008 -0.00006 -0.00283 -0.00092 -0.00283 -0.00093 -0.00069 -0.00133 -0.00124 -0.00189 -0.00013 -0.00035 -0.00042 -0.00064 0.00052 0.00021 0.00077 0.00278 0.00248 0.00304 -0.00015 0.00111 0.00054 0.00005 0.00131 0.00074 0.00029 0.00026 -0.00055 -0.00058 0.00731 0.00859 -0.00721 -0.00657 -0.00029 -0.00033 -0.00034 -0.00039 -0.00052 -0.00056 0.00002 0.00028 0.00002 -0.00019 0.00047 0.00015 0.00018 -0.00041 -0.00036 0.00001 -0.00003 -0.00006 0.00081 -0.00001 0.00001 -0.00003 0.00000 0.00013 0.00004 -0.00005 0.00017 0.00111 -0.00002 -0.00001 -0.00001 -0.00045 0.00007 0.00001 -0.00002 0.00001 0.00002 0.00007 -0.00001 -0.00002 0.00009 -0.00007 -0.00010 0.00010 0.00054 0.00009 0.00001 -0.00035 -0.00011 -0.00051 0.00062 -0.00015 -0.00120 -0.00098 -0.00013 0.00154 0.00006 0.00064 -0.00018 0.00005 0.00075 -0.00003 0.00025 -0.00044 -0.00112 0.00079 0.00054 -0.00060 0.00048 0.00005 -0.00156 0.00132 -0.00005 -0.00025 -0.00012 0.00008 0.00039 0.00024 0.00026 -0.00045 0.00040 0.00002 0.00038 0.00014 -0.00012 -0.00067 0.00020 -0.00038 0.00008 0.00022 -0.00045 -0.00020 0.00016 0.00087 -0.00004 0.00003 0.00001 0.00036 0.00080 0.00038 0.00081 0.00046 0.00089 0.00085 0.00152 -0.00002 -0.00016 0.00008 -0.00006 -0.00283 -0.00092 -0.00283 -0.00093 -0.00069 -0.00133 -0.00124 -0.00189 -0.00013 -0.00035 -0.00042 -0.00064 0.00052 0.00021 0.00077 0.00278 0.00248 0.00304 -0.00015 0.00111 0.00054 0.00005 0.00131 0.00074 0.00029 0.00026 -0.00055 -0.00058 0.00731 0.00859 -0.00721 -0.00657 -0.00029 -0.00033 -0.00034 -0.00039 -0.00051 -0.00056 2.62678 2.74485 2.58855 2.84186 3.37224 1.89758 1.97829 3.02200 2.74115 1.86614 3.32140 1.83884 3.62113 2.98377 1.91424 1.86685 1.84370 3.29492 1.81863 1.85535 3.48396 3.37018 1.82828 1.83105 1.81944 3.42016 1.85799 1.81901 1.84435 1.81914 1.83732 1.83441 1.87958 2.00874 1.88187 1.90995 1.88706 1.89323 2.13013 2.00939 2.04001 1.92784 2.74369 1.85262 1.95819 1.89407 2.00896 1.94471 1.87543 1.88426 1.80763 1.77181 1.82723 1.81466 1.90343 1.77712 1.86991 1.70974 2.06532 1.90085 2.07777 1.92946 2.03022 1.86403 1.68908 2.10680 1.86189 1.85886 1.80503 1.85516 3.06498 3.12079 2.95771 3.01685 2.84112 3.01003 2.92487 2.93959 2.95565 3.20941 3.16632 3.33057 3.03036 3.19524 2.99447 3.24680 2.99223 2.86320 -0.17322 -2.36834 1.85588 -2.97578 1.00156 1.27980 -1.02605 -0.78983 -3.09568 -0.44772 1.76828 -0.44200 1.61636 -2.77643 -0.71807 0.63058 -1.50229 2.94832 0.81545 1.43208 -0.42053 -0.60933 -2.46195 0.36285 2.46945 2.37429 -1.80230 1.04880 3.10112 -0.71340 -1.11753 0.93478 -2.87974 -2.26886 1.80424 -0.35046 -0.36496 -2.57504 1.55344 2.22438 0.30828 0.28452 -1.63158 -0.89446 0.97491 -0.28365 -2.27335 -1.50779 2.48716 0.30025 -1.98797 2.80551 0.51728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000019 0.004174 0.001015 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.838709e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1097.0242809059 31 31 31 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) -0.0337398251 0.000000 1.390021 0.000000 1.452364 2.295341 0.000000 1.369790 2.328835 2.304270 0.000000 1.503949 2.339530 2.393813 2.333110 0.000000 2.133625 3.240332 2.772213 2.538055 1.004078 0.000000 2.186615 2.657427 2.709922 3.285911 1.046771 1.685018 0.000000 4.298920 5.154495 2.982233 4.973885 4.517119 4.425120 4.405429 0.000000 3.710578 3.056582 3.391962 5.011947 4.061114 4.898112 3.504640 4.713724 0.000000 4.385591 5.555660 3.557969 4.832158 4.056723 3.533390 4.060376 2.063915 5.783476 0.000000 3.430879 3.566606 3.603829 4.661560 2.497200 3.007394 1.450746 4.623957 3.129601 4.479019 0.000000 3.476967 3.270941 3.575831 4.808455 2.921618 3.633392 1.969569 4.769271 2.242356 5.024397 0.987908 0.000000 3.529157 4.774065 3.832268 3.557756 2.600198 1.599394 3.078540 4.620128 6.267519 3.075715 4.120427 4.903523 0.000000 3.788545 5.101357 4.102841 3.464537 3.154879 2.189433 3.824282 4.956541 6.881439 3.426286 4.982856 5.704039 0.962356 0.000000 3.891275 4.223328 3.736308 5.095452 3.002589 3.288027 2.030845 4.067609 3.427831 3.897908 0.975643 1.593896 4.108102 4.998722 0.000000 3.919476 5.181894 3.869209 4.112487 3.068149 2.161503 3.326255 3.987333 6.248489 2.223659 4.129907 4.924487 0.981837 1.567541 3.886731 0.000000 3.712422 2.931758 3.745577 5.029957 3.816549 4.716181 3.176011 5.314425 0.973102 6.095426 2.702073 1.743529 6.159690 6.825849 3.223635 6.240915 0.000000 3.137471 2.124245 3.452628 4.365599 3.420236 4.393366 3.004552 5.535352 1.524682 6.218105 2.959535 2.155795 5.932909 6.514436 3.641329 6.149302 0.967499 0.000000 4.045194 5.101352 2.838278 4.481109 4.267203 4.009487 4.362029 0.987513 5.236378 1.578949 4.853446 5.120473 4.000734 4.193656 4.381706 3.389555 5.756729 5.835974 0.000000 3.158432 4.226860 1.944986 3.564643 3.590250 3.441097 3.821430 1.541442 4.731504 2.104505 4.513621 4.716850 3.708454 3.863313 4.228325 3.318509 5.220817 5.168444 0.968955 0.000000 4.760039 5.927110 4.175150 5.221460 4.108854 3.465809 4.030792 2.962382 6.180040 1.012970 4.357819 5.058730 2.746288 3.236927 3.741851 1.782835 6.357510 6.505140 2.583755 3.010384 0.000000 5.668216 6.866392 5.045458 6.030714 5.032216 4.326597 4.976581 3.487123 7.079299 1.589791 5.257131 5.971649 3.372090 3.720106 4.589674 2.395470 7.283738 7.457480 3.083056 3.673125 0.962812 0.000000 4.973831 5.599822 4.384064 6.019743 4.209250 4.138183 3.477388 3.340741 4.606530 3.007856 2.807103 3.319621 4.357037 5.188232 1.843546 3.733328 4.702140 5.209314 3.747706 4.018428 2.773323 3.391951 0.000000 4.843677 5.689003 4.251714 5.715528 4.051940 3.759367 3.521341 3.064790 5.168810 2.193647 3.231169 3.877171 3.667171 4.442764 2.374825 2.922662 5.285977 5.658441 3.242568 3.591822 1.810105 2.427794 0.983171 0.000000 5.876842 6.460427 5.342040 6.920379 5.006719 4.899880 4.221832 4.152887 5.304449 3.706997 3.378342 3.906687 4.990435 5.846352 2.428474 4.341094 5.336889 5.917142 4.577314 4.930887 3.308427 3.738615 0.962571 1.562105 0.000000 3.715791 3.522310 2.726796 4.807887 4.447486 5.068217 4.154247 3.436144 1.915789 5.004308 4.123418 3.535284 6.192374 6.647103 4.100235 6.010609 2.838057 3.072550 4.020435 3.573850 5.669217 6.477356 4.640867 4.998944 5.458441 0.000000 2.835618 2.837644 1.784265 3.860116 3.709878 4.294374 3.602411 3.120622 2.251645 4.484511 3.895520 3.458264 5.422589 5.806234 3.948121 5.313554 2.993456 2.975785 3.489714 2.868387 5.171768 6.010333 4.562040 4.754167 5.461310 0.975996 0.000000 4.284448 3.982711 3.296090 5.230563 5.211896 5.841314 5.016579 3.986173 2.544885 5.709627 5.054955 4.422719 6.961868 7.336480 5.061710 6.797783 3.484432 3.627995 4.547939 4.090438 6.452399 7.224186 5.552499 5.885632 6.359671 0.962642 1.555197 0.000000 4.940022 5.417759 3.698480 5.942444 5.051877 5.206373 4.596740 1.757628 3.932037 3.337913 4.285063 4.202324 5.683906 6.224880 3.629178 5.074627 4.598272 5.099713 2.724031 3.046627 3.942054 4.496993 2.893563 3.148824 3.564327 2.856883 3.049719 3.476031 0.000000 4.548444 4.813768 3.330467 5.627246 4.840939 5.172496 4.385741 2.237480 3.102733 3.927284 4.086144 3.798868 5.903280 6.440151 3.611225 5.431705 3.867670 4.361478 3.131391 3.169151 4.560316 5.225252 3.365535 3.730084 4.094380 1.927020 2.289830 2.556988 0.972254 0.000000 4.907675 5.398392 3.857215 5.988495 4.735261 4.861428 4.139305 2.196326 3.883383 3.177921 3.633664 3.669438 5.312310 5.967862 2.859695 4.688741 4.376982 4.943730 3.027960 3.345202 3.549529 4.143903 1.972875 2.391555 2.617372 3.271105 3.419920 4.044172 0.970691 1.554644 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4905,1.3225,-.3894;-2.7208,.7659,-.06;-.7661,.3503,-1.1891;-1.5534,2.5124,-1.0651;-.7269,1.5398,.8879;.118,2.0741,.7939;-.5637,.6997,1.4906;1.7518,-1.1356,-1.7771;-2.2453,-2.2047,.481;2.7708,.3718,-.8029;-.3513,-.492,2.2903;-1.0833,-1.1134,2.058;1.5455,2.7832,.6614;1.5941,3.4864,.0061;.4992,-.9248,2.0871;2.2511,2.1341,.4497;-2.5074,-1.8069,1.3295;-2.9953,-1.0136,1.0672;1.9014,-.1848,-1.9977;1.0166,.2076,-1.9538;3.2044,.6789,.0595;4.1453,.7817,-.1172;2.1765,-1.441,1.5225;2.6533,-.6829,1.117;2.7587,-1.808,2.1954;-1.4423,-2.2904,-1.2562;-1.3379,-1.3285,-1.3842;-1.9413,-2.6172,-2.0118;1.3775,-2.6563,-.9791;.4118,-2.7604,-1.0216;1.5918,-2.4813,-.0486; 0.4957814 0.4326124 0.3430425 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= 394 RedAO= T EigKep= 1.71D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99329709457 -1012.99329709 1 1.009881156272e+03 -4.595600316858e+03 1.475735322410e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.53% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.43D+01 1.19D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.50D+00 1.64D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.95D-02 1.92D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.31D-04 1.15D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.08D-07 3.52D-05. 65 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.69D-10 8.16D-07. 5 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.32D-13 2.97D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.33D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 537 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.043 3.410 95.598 1.800 -1.525 86.652 112.615 2.179 111.987 2.186 -2.849 105.258 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10017.100S Fri Sep 30 00:26:21 2022 -24.66447 -24.65054 -24.64278 -19.17235 -19.16836 -19.16460 -19.16433 -19.15917 -19.13806 -19.13450 -19.13123 -19.12842 -6.87386 -1.21133 -1.16873 -1.16501 -1.07534 -1.06194 -1.05451 -1.05290 -1.04236 -1.03027 -1.02635 -1.01554 -1.01180 -0.60360 -0.59751 -0.58792 -0.57920 -0.57588 -0.56818 -0.55792 -0.55144 -0.54466 -0.54045 -0.53128 -0.51516 -0.50213 -0.46363 -0.45538 -0.44850 -0.43904 -0.43208 -0.42847 -0.41934 -0.41402 -0.40658 -0.40337 -0.39777 -0.39133 -0.38366 -0.37783 -0.37624 -0.36633 -0.36074 -0.35604 -0.35315 -0.34180 -0.33755 -0.32387 -0.32173 -0.02683 -0.00530 0.00690 0.02440 0.03581 0.04776 0.05667 0.07071 0.07582 0.08385 0.09330 0.10367 0.10751 0.10922 0.11804 0.12649 0.12903 0.13412 0.14628 0.14708 0.15666 0.16201 0.16463 0.16996 0.17592 0.17887 0.18341 0.19208 0.19701 0.20326 0.20982 0.21608 0.21944 0.22479 0.22649 0.23042 0.23429 0.23848 0.24164 0.24595 0.24912 0.25542 0.25756 0.26457 0.27160 0.27389 0.27943 0.28245 0.28593 0.29447 0.29577 0.30471 0.30818 0.31343 0.32030 0.32953 0.33835 0.34936 0.35299 0.36950 0.37983 0.39159 0.39639 0.40791 0.42489 0.42878 0.43090 0.44299 0.46102 0.47348 0.47812 0.49374 0.49885 0.50426 0.51065 0.51988 0.52478 0.53309 0.54727 0.54839 0.55177 0.56882 0.57760 0.58257 0.59706 0.59826 0.60703 0.61649 0.62660 0.63083 0.64715 0.64778 0.67440 0.68329 0.69067 0.78579 0.91927 0.93098 0.94328 0.94959 0.95125 0.96386 0.96604 0.98683 0.99046 0.99702 1.00153 1.00705 1.02159 1.02537 1.03071 1.03449 1.04749 1.05073 1.05642 1.06567 1.07304 1.07968 1.09060 1.10108 1.10807 1.12284 1.12639 1.13928 1.18194 1.22523 1.24088 1.25029 1.25804 1.26536 1.26813 1.29713 1.30562 1.30800 1.31303 1.32535 1.32921 1.33426 1.33876 1.35424 1.36183 1.36930 1.38625 1.39042 1.39382 1.40548 1.41263 1.42681 1.43001 1.43605 1.45281 1.46023 1.46534 1.47701 1.48962 1.50389 1.51226 1.51909 1.53587 1.54041 1.55551 1.55765 1.57693 1.59279 1.61155 1.62241 1.64321 1.65977 1.67655 1.67806 1.70040 1.71568 1.72563 1.73289 1.74589 1.75726 1.78617 1.80713 1.81244 1.83726 1.88322 1.96882 1.98240 1.99003 2.00356 2.01128 2.04411 2.06579 2.09097 2.10662 2.15865 2.18075 2.20629 2.22847 2.24393 2.25429 2.27352 2.30574 2.31127 2.32806 2.34552 2.35304 2.37446 2.39695 2.43888 2.44423 2.50191 2.51006 2.52904 2.54825 2.60666 2.63001 2.65364 2.65579 2.68108 2.69125 2.72002 2.72625 2.76842 2.78490 2.80066 2.82337 2.85478 2.88030 3.02551 3.05444 3.06267 3.09076 3.09997 3.10455 3.10773 3.11514 3.12430 3.13687 3.15602 3.15856 3.16658 3.17450 3.19953 3.21107 3.24709 3.25967 3.26975 3.27522 3.28783 3.29459 3.30870 3.32474 3.33877 3.34403 3.45428 3.62790 3.64923 3.67770 3.68297 3.69857 3.71384 3.72564 3.75949 3.78150 3.79128 3.80256 3.80852 3.81673 3.82465 3.84042 3.86464 3.88093 3.88350 3.88533 3.89638 3.90052 3.90891 3.91421 3.92080 3.92568 3.94865 3.98491 4.07516 4.24393 4.26006 4.39482 4.64255 4.66391 4.96477 4.98954 4.99926 5.00526 5.01905 5.02855 5.03288 5.04428 5.07251 5.32091 5.34954 5.36161 5.37744 5.38846 5.41043 5.45883 5.47024 5.54008 5.61887 5.62954 5.63766 5.64272 5.65189 5.66968 5.67189 5.72187 5.81522 6.33512 6.33950 6.36891 6.39884 6.43279 6.46042 6.55302 6.63830 6.66688 14.55848 49.85513 49.86902 49.88147 49.89712 49.90591 49.91812 49.92832 49.94673 49.95529 66.83430 66.84171 66.85041 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 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.891144 -0.360967 -0.445681 -0.311463 -0.863300 0.538843 0.528594 0.362843 0.341285 0.420688 -0.734420 0.388059 -0.670223 0.280317 0.390042 0.391222 -0.588956 0.273701 -0.622321 0.294793 -0.756151 0.306018 -0.699466 0.365079 0.304354 -0.641605 0.291688 0.296057 -0.643824 0.346298 0.327352 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.891144 -0.360967 -0.445681 -0.311463 0.204137 0.043680 0.001316 0.026030 0.035315 -0.029445 -0.030032 -0.053859 0.029826 -0.00000 1.99961991e+00 -4.43180059e-01 -4.04640934e-02 9.70429917e+01 3.41019594e+00 9.55979524e+01 1.79971426e+00 -1.52488036e+00 8.66518542e+01 -2.8133 -0.0005 -0.0002 0.0005 3.9828 6.8487 40.5574 53.3411 55.7161 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.5501 53.3398 55.7124 57.3702 67.0007 69.9483 72.5121 88.2567 94.1895 103.7865 110.1941 142.8315 171.0511 177.3846 180.2106 195.9642 202.7023 211.7875 230.2970 257.4825 262.9651 272.9962 294.4045 295.9964 306.0071 324.4297 336.0863 346.6515 349.7378 379.5425 409.4914 411.8359 461.4371 475.1467 491.9160 496.4669 503.0464 521.5729 528.5432 547.5185 562.0245 615.8753 647.7383 670.5860 710.9491 733.2206 744.7197 754.1653 794.9669 812.0147 830.8229 888.9845 903.7300 916.4326 1003.1915 1046.6655 1123.3617 1173.3612 1204.8066 1329.9367 1624.3220 1642.3903 1654.8572 1660.6196 1671.8315 1692.7649 1695.0199 1726.7076 1798.4327 2354.5037 2896.1839 3071.3354 3371.7037 3389.1310 3450.1194 3508.3800 3606.5647 3608.4661 3653.2099 3677.7199 3735.3875 3763.6765 3799.8822 3864.5057 3872.5886 3875.8367 3876.1144 8.4963 6.5576 7.0119 5.1675 6.6424 6.6661 6.2284 7.5335 7.3566 6.9733 6.7838 6.6543 5.0497 4.9504 5.9721 5.5993 5.5647 5.8495 5.6034 6.3699 5.5308 5.6379 1.4474 3.2453 1.2538 1.1609 1.0573 5.3227 5.4936 1.1405 5.5434 1.1034 1.0560 1.1966 4.4552 1.3991 3.2024 2.1801 1.3138 1.2407 1.1493 1.0928 1.0784 1.0703 1.1142 5.8974 1.0653 1.0697 1.0698 1.1040 1.0509 1.3923 2.5029 1.1051 1.5930 2.3789 2.6914 1.1377 1.0431 1.4697 1.0786 1.0749 1.0735 1.0711 1.0698 1.0662 1.0756 1.0659 1.0606 1.1068 1.0732 1.0697 1.0648 1.0644 1.0634 1.0612 1.0648 1.0621 1.0517 1.0534 1.0815 1.0651 1.0710 1.0654 1.0676 1.0697 1.0690 0.0082 0.0110 0.0128 0.0100 0.0176 0.0192 0.0193 0.0346 0.0385 0.0443 0.0485 0.0800 0.0871 0.0918 0.1143 0.1267 0.1347 0.1546 0.1751 0.2488 0.2253 0.2476 0.0739 0.1675 0.0692 0.0720 0.0704 0.3769 0.3959 0.0968 0.5477 0.1103 0.1325 0.1592 0.6352 0.2032 0.4775 0.3494 0.2162 0.2191 0.2139 0.2442 0.2666 0.2836 0.3318 1.8680 0.3481 0.3585 0.3983 0.4289 0.4274 0.6483 1.2044 0.5468 0.9446 1.5354 2.0011 0.9229 0.8921 1.5316 1.6768 1.7083 1.7321 1.7402 1.7616 1.8000 1.8208 1.8725 2.0210 3.6152 5.3037 5.9452 7.1322 7.2031 7.4578 7.6959 8.1601 8.1479 8.2694 8.3943 8.8908 8.8890 9.1110 9.3744 9.4335 9.4678 9.4625 1.4201 1.5076 3.6134 2.4776 1.9232 1.0252 1.8178 2.1383 1.3234 0.8607 7.9651 3.2935 2.4624 9.0107 9.3243 3.2837 1.7946 12.9023 12.9030 59.3999 9.0999 31.6087 22.6567 11.2453 113.1871 92.4157 5.2174 14.9468 50.3008 18.6221 91.6848 25.7080 57.4599 49.2198 5.7917 25.8146 4.2426 12.5219 64.3275 236.8315 86.8287 115.7899 176.7217 85.7561 154.2469 67.0505 171.6287 213.1000 126.2407 125.9001 39.7587 250.5484 127.0165 258.8379 243.6110 338.2738 207.9159 297.8328 86.5757 123.0776 74.1190 56.7930 82.5719 14.7217 89.5982 10.0191 73.7401 45.1563 81.6811 2298.3527 1188.8678 1617.3424 741.1357 482.4944 1087.4238 546.2362 505.7364 311.9595 441.7290 113.4303 633.3492 287.6952 182.7266 62.2767 135.2741 128.6808 32.0367 0.10 -0.04 0.05 0.01 0.08 -0.08 0.13 -0.15 0.22 0.29 -0.08 -0.04 -0.06 -0.00 0.14 -0.05 0.00 0.18 -0.08 -0.01 0.14 0.04 -0.02 -0.18 -0.09 0.01 0.05 -0.07 0.07 -0.18 -0.10 -0.03 0.11 -0.11 0.00 0.08 -0.09 0.04 0.14 -0.21 0.06 0.15 -0.11 -0.02 0.02 -0.13 0.05 -0.01 -0.13 0.09 -0.00 -0.05 0.10 -0.09 0.01 -0.02 -0.21 0.00 -0.05 -0.17 -0.13 0.10 -0.16 -0.13 0.14 -0.12 -0.10 0.11 -0.12 -0.14 0.12 -0.14 -0.05 0.13 -0.15 0.02 -0.10 0.08 0.06 -0.10 0.12 -0.00 -0.05 0.07 0.06 -0.00 -0.11 0.07 -0.06 -0.09 0.05 0.06 -0.11 0.00 0.04 0.09 0.01 0.00 0.05 0.04 0.09 0.06 -0.02 0.06 0.12 -0.02 0.02 0.10 0.01 -0.03 0.07 -0.06 0.01 0.09 -0.03 -0.18 0.04 0.06 -0.05 -0.21 -0.00 -0.09 -0.16 -0.09 -0.03 0.04 -0.03 -0.07 -0.06 -0.00 -0.04 -0.10 -0.11 -0.07 -0.13 -0.05 0.04 0.08 -0.02 -0.04 -0.17 0.05 -0.11 -0.19 0.02 -0.11 -0.14 -0.03 -0.21 -0.09 -0.02 -0.18 -0.06 -0.00 -0.01 -0.19 -0.00 -0.01 -0.21 -0.00 0.18 0.10 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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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8703,-1.6438,-.6046;-2.1043,-1.359,-1.1776;-.7895,-.9198,.6519;-.6264,-2.973,-.3812;.1966,-1.111,-1.5209;1.134,-1.3861,-1.2891;.1599,-.0895,-1.7466;.7416,.8259,2.5233;-2.7005,1.584,-.6067;2.463,.1785,1.5867;.0779,1.3319,-2.0248;-.8697,1.5823,-1.9014;2.6492,-1.6711,-.8637;2.8093,-2.5365,-.4744;.6207,1.8594,-1.409;2.9773,-.9974,-.2292;-2.5797,1.5074,-1.5692;-2.77,.5758,-1.7483;1.1902,-.0532,2.4919;.5635,-.6189,2.0164;3.1723,.3758,.8909;4.0089,.4706,1.3579;1.7827,2.5387,-.1493;2.4048,1.8423,.1582;2.3191,3.289,-.4248;-2.4288,1.1768,1.2455;-1.9943,.313,1.1125;-3.1788,1.0219,1.8289;.009,2.3747,2.1309;-.9022,2.186,1.8491;.4877,2.6552,1.3345; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF149 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 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1097.0242809059 31 31 31 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) -0.0337398251 0.000000 1.390021 0.000000 1.452364 2.295341 0.000000 1.369790 2.328835 2.304270 0.000000 1.503949 2.339530 2.393813 2.333110 0.000000 2.133625 3.240332 2.772213 2.538055 1.004078 0.000000 2.186615 2.657427 2.709922 3.285911 1.046771 1.685018 0.000000 4.298920 5.154495 2.982233 4.973885 4.517119 4.425120 4.405429 0.000000 3.710578 3.056582 3.391962 5.011947 4.061114 4.898112 3.504640 4.713724 0.000000 4.385591 5.555660 3.557969 4.832158 4.056723 3.533390 4.060376 2.063915 5.783476 0.000000 3.430879 3.566606 3.603829 4.661560 2.497200 3.007394 1.450746 4.623957 3.129601 4.479019 0.000000 3.476967 3.270941 3.575831 4.808455 2.921618 3.633392 1.969569 4.769271 2.242356 5.024397 0.987908 0.000000 3.529157 4.774065 3.832268 3.557756 2.600198 1.599394 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4.221832 4.152887 5.304449 3.706997 3.378342 3.906687 4.990435 5.846352 2.428474 4.341094 5.336889 5.917142 4.577314 4.930887 3.308427 3.738615 0.962571 1.562105 0.000000 3.715791 3.522310 2.726796 4.807887 4.447486 5.068217 4.154247 3.436144 1.915789 5.004308 4.123418 3.535284 6.192374 6.647103 4.100235 6.010609 2.838057 3.072550 4.020435 3.573850 5.669217 6.477356 4.640867 4.998944 5.458441 0.000000 2.835618 2.837644 1.784265 3.860116 3.709878 4.294374 3.602411 3.120622 2.251645 4.484511 3.895520 3.458264 5.422589 5.806234 3.948121 5.313554 2.993456 2.975785 3.489714 2.868387 5.171768 6.010333 4.562040 4.754167 5.461310 0.975996 0.000000 4.284448 3.982711 3.296090 5.230563 5.211896 5.841314 5.016579 3.986173 2.544885 5.709627 5.054955 4.422719 6.961868 7.336480 5.061710 6.797783 3.484432 3.627995 4.547939 4.090438 6.452399 7.224186 5.552499 5.885632 6.359671 0.962642 1.555197 0.000000 4.940022 5.417759 3.698480 5.942444 5.051877 5.206373 4.596740 1.757628 3.932037 3.337913 4.285063 4.202324 5.683906 6.224880 3.629178 5.074627 4.598272 5.099713 2.724031 3.046627 3.942054 4.496993 2.893563 3.148824 3.564327 2.856883 3.049719 3.476031 0.000000 4.548444 4.813768 3.330467 5.627246 4.840939 5.172496 4.385741 2.237480 3.102733 3.927284 4.086144 3.798868 5.903280 6.440151 3.611225 5.431705 3.867670 4.361478 3.131391 3.169151 4.560316 5.225252 3.365535 3.730084 4.094380 1.927020 2.289830 2.556988 0.972254 0.000000 4.907675 5.398392 3.857215 5.988495 4.735261 4.861428 4.139305 2.196326 3.883383 3.177921 3.633664 3.669438 5.312310 5.967862 2.859695 4.688741 4.376982 4.943730 3.027960 3.345202 3.549529 4.143903 1.972875 2.391555 2.617372 3.271105 3.419920 4.044172 0.970691 1.554644 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4905,1.3225,-.3894;-2.7208,.7659,-.06;-.7661,.3503,-1.1891;-1.5534,2.5124,-1.0651;-.7269,1.5398,.8879;.118,2.0741,.7939;-.5637,.6997,1.4906;1.7518,-1.1356,-1.7771;-2.2453,-2.2047,.481;2.7708,.3718,-.8029;-.3513,-.492,2.2903;-1.0833,-1.1134,2.058;1.5455,2.7832,.6614;1.5941,3.4864,.0061;.4992,-.9248,2.0871;2.2511,2.1341,.4497;-2.5074,-1.8069,1.3295;-2.9953,-1.0136,1.0672;1.9014,-.1848,-1.9977;1.0166,.2076,-1.9538;3.2044,.6789,.0595;4.1453,.7817,-.1172;2.1765,-1.441,1.5225;2.6533,-.6829,1.117;2.7587,-1.808,2.1954;-1.4423,-2.2904,-1.2562;-1.3379,-1.3285,-1.3842;-1.9413,-2.6172,-2.0118;1.3775,-2.6563,-.9791;.4118,-2.7604,-1.0216;1.5918,-2.4813,-.0486; 0.4957814 0.4326124 0.3430425 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= 394 RedAO= T EigKep= 1.71D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99329709462 -1012.99329709 1 1.009881177656e+03 -4.595600325769e+03 1.475735309938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT92.500S Fri Sep 30 00:26:33 2022 -24.66447 -24.65054 -24.64278 -19.17235 -19.16836 -19.16460 -19.16433 -19.15917 -19.13806 -19.13450 -19.13124 -19.12842 -6.87386 -1.21133 -1.16873 -1.16501 -1.07534 -1.06194 -1.05451 -1.05290 -1.04236 -1.03027 -1.02635 -1.01554 -1.01180 -0.60360 -0.59751 -0.58792 -0.57920 -0.57588 -0.56818 -0.55792 -0.55144 -0.54466 -0.54045 -0.53128 -0.51516 -0.50213 -0.46363 -0.45538 -0.44850 -0.43904 -0.43208 -0.42847 -0.41934 -0.41402 -0.40658 -0.40337 -0.39777 -0.39133 -0.38366 -0.37783 -0.37624 -0.36633 -0.36074 -0.35604 -0.35315 -0.34180 -0.33755 -0.32387 -0.32173 -0.02683 -0.00530 0.00690 0.02440 0.03581 0.04776 0.05667 0.07071 0.07582 0.08385 0.09330 0.10367 0.10751 0.10922 0.11804 0.12649 0.12903 0.13412 0.14628 0.14708 0.15666 0.16201 0.16463 0.16996 0.17592 0.17887 0.18341 0.19208 0.19701 0.20326 0.20982 0.21608 0.21944 0.22479 0.22649 0.23042 0.23429 0.23848 0.24164 0.24595 0.24912 0.25542 0.25756 0.26457 0.27160 0.27389 0.27943 0.28245 0.28593 0.29447 0.29577 0.30471 0.30818 0.31343 0.32030 0.32953 0.33835 0.34936 0.35299 0.36950 0.37983 0.39159 0.39639 0.40791 0.42489 0.42878 0.43090 0.44299 0.46102 0.47348 0.47812 0.49374 0.49885 0.50426 0.51065 0.51988 0.52478 0.53309 0.54727 0.54839 0.55177 0.56882 0.57760 0.58257 0.59706 0.59826 0.60703 0.61649 0.62660 0.63083 0.64715 0.64778 0.67440 0.68329 0.69067 0.78579 0.91927 0.93098 0.94328 0.94959 0.95125 0.96386 0.96604 0.98683 0.99046 0.99702 1.00153 1.00705 1.02158 1.02537 1.03071 1.03449 1.04749 1.05073 1.05642 1.06567 1.07304 1.07968 1.09060 1.10108 1.10807 1.12284 1.12639 1.13928 1.18194 1.22523 1.24088 1.25029 1.25804 1.26536 1.26813 1.29713 1.30562 1.30800 1.31303 1.32535 1.32921 1.33426 1.33876 1.35424 1.36183 1.36930 1.38625 1.39042 1.39382 1.40548 1.41263 1.42681 1.43001 1.43605 1.45281 1.46023 1.46534 1.47701 1.48962 1.50389 1.51226 1.51909 1.53587 1.54041 1.55551 1.55765 1.57693 1.59279 1.61155 1.62241 1.64321 1.65977 1.67655 1.67806 1.70040 1.71568 1.72563 1.73289 1.74589 1.75726 1.78617 1.80713 1.81244 1.83726 1.88322 1.96882 1.98240 1.99003 2.00356 2.01128 2.04411 2.06579 2.09097 2.10662 2.15865 2.18075 2.20629 2.22847 2.24393 2.25429 2.27352 2.30574 2.31127 2.32806 2.34552 2.35304 2.37446 2.39695 2.43888 2.44423 2.50191 2.51006 2.52904 2.54825 2.60666 2.63001 2.65364 2.65579 2.68108 2.69125 2.72002 2.72625 2.76842 2.78490 2.80066 2.82337 2.85478 2.88030 3.02551 3.05444 3.06267 3.09076 3.09997 3.10455 3.10773 3.11514 3.12430 3.13687 3.15602 3.15856 3.16658 3.17450 3.19953 3.21107 3.24709 3.25967 3.26975 3.27522 3.28783 3.29459 3.30870 3.32474 3.33877 3.34402 3.45428 3.62790 3.64923 3.67770 3.68297 3.69857 3.71384 3.72564 3.75949 3.78150 3.79128 3.80256 3.80852 3.81673 3.82465 3.84042 3.86464 3.88093 3.88350 3.88533 3.89638 3.90052 3.90891 3.91421 3.92080 3.92568 3.94865 3.98491 4.07516 4.24393 4.26006 4.39482 4.64255 4.66391 4.96477 4.98954 4.99925 5.00526 5.01905 5.02855 5.03288 5.04428 5.07251 5.32091 5.34954 5.36161 5.37744 5.38846 5.41043 5.45883 5.47024 5.54008 5.61887 5.62954 5.63766 5.64272 5.65189 5.66968 5.67189 5.72187 5.81522 6.33512 6.33950 6.36891 6.39884 6.43279 6.46042 6.55302 6.63830 6.66688 14.55848 49.85513 49.86902 49.88147 49.89712 49.90591 49.91812 49.92832 49.94673 49.95529 66.83430 66.84171 66.85041 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 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.891145 -0.360968 -0.445682 -0.311464 -0.863300 0.538843 0.528594 0.362843 0.341285 0.420688 -0.734421 0.388059 -0.670224 0.280318 0.390042 0.391222 -0.588956 0.273701 -0.622322 0.294793 -0.756150 0.306018 -0.699466 0.365079 0.304355 -0.641605 0.291688 0.296058 -0.643823 0.346297 0.327352 -0.00000 5.0825 -1.1265 -0.1029 5.2069 -69.6970 -82.8020 -86.7118 11.1283 12.8230 -0.3311 10.0399 -3.0650 -6.9749 11.1283 12.8230 -0.3311 87.1008 24.7538 -12.4472 15.1471 -0.4319 8.1794 -3.9888 -19.2433 -8.7024 -49.3104 -1452.0395 -1471.2305 -899.1870 46.4731 93.9887 111.7098 -30.1806 121.7050 6.1252 -552.2463 -424.4881 -387.3699 -6.7042 61.9490 -13.3454 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-196 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF149 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9932971 RMSD=4.516e-09 Dipole=1.6016354,0.9144962,0.891621 Quadrupole=14.9784338,-3.6983771,-11.2800567,0.5610631,-3.8532117,-2.3464317 PG=C01 [X(B1F3H18O9)] 0 -0.8702942219 -1.6437608402 -0.6045604987 0 -2.1042651714 -1.3589673962 -1.1775928549 0 -0.7894982929 -0.9198288409 0.6519251598 0 -0.6264059681 -2.9730337125 -0.3812305675 0 0.1966109748 -1.1110209438 -1.5209468693 0 1.1340317137 -1.3861277799 -1.2891476582 0 0.1599489652 -0.0895132574 -1.7465750604 0 0.7415612324 0.8259308885 2.5232598821 0 -2.7005374372 1.5840238612 -0.606666952 0 2.4630314594 0.1785447728 1.5866829923 0 0.0779264803 1.3319462605 -2.024763873 0 -0.8697345326 1.5823077944 -1.9013945077 0 2.6492317781 -1.6710814728 -0.8636711729 0 2.8092590995 -2.536516343 -0.4743851816 0 0.620672789 1.859363827 -1.4090225996 0 2.9772525015 -0.9974140013 -0.2291798173 0 -2.5796805808 1.5073615335 -1.5691869867 0 -2.7700070878 0.5758363498 -1.7483273313 0 1.1902413922 -0.0532069019 2.4918767118 0 0.5634596442 -0.6188731695 2.0164406315 0 3.1723190004 0.3758430755 0.8909157481 0 4.0089379345 0.4705725905 1.3579291875 0 1.7827068091 2.5387460693 -0.1493480107 0 2.4048331124 1.8423406929 0.1582280876 0 2.3191241053 3.2890426871 -0.4247639525 0 -2.428825833 1.1767585599 1.2455086208 0 -1.9943160173 0.3129954861 1.1125320389 0 -3.178766639 1.021931545 1.8288592177 0 0.0089626038 2.3746804785 2.1309202667 0 -0.9022077189 2.1860012006 1.8490582992 0 0.4877492299 2.6552038991 1.3344839371 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8703,-1.6438,-.6046;-2.1043,-1.359,-1.1776;-.7895,-.9198,.6519;-.6264,-2.973,-.3812;.1966,-1.111,-1.5209;1.134,-1.3861,-1.2891;.1599,-.0895,-1.7466;.7416,.8259,2.5233;-2.7005,1.584,-.6067;2.463,.1785,1.5867;.0779,1.3319,-2.0248;-.8697,1.5823,-1.9014;2.6492,-1.6711,-.8637;2.8093,-2.5365,-.4744;.6207,1.8594,-1.409;2.9773,-.9974,-.2292;-2.5797,1.5074,-1.5692;-2.77,.5758,-1.7483;1.1902,-.0532,2.4919;.5635,-.6189,2.0164;3.1723,.3758,.8909;4.0089,.4706,1.3579;1.7827,2.5387,-.1493;2.4048,1.8423,.1582;2.3191,3.289,-.4248;-2.4288,1.1768,1.2455;-1.9943,.313,1.1125;-3.1788,1.0219,1.8289;.009,2.3747,2.1309;-.9022,2.186,1.8491;.4877,2.6552,1.3345; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF149 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 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1097.0242809059 31 31 31 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) -0.0337398251 0.000000 1.390021 0.000000 1.452364 2.295341 0.000000 1.369790 2.328835 2.304270 0.000000 1.503949 2.339530 2.393813 2.333110 0.000000 2.133625 3.240332 2.772213 2.538055 1.004078 0.000000 2.186615 2.657427 2.709922 3.285911 1.046771 1.685018 0.000000 4.298920 5.154495 2.982233 4.973885 4.517119 4.425120 4.405429 0.000000 3.710578 3.056582 3.391962 5.011947 4.061114 4.898112 3.504640 4.713724 0.000000 4.385591 5.555660 3.557969 4.832158 4.056723 3.533390 4.060376 2.063915 5.783476 0.000000 3.430879 3.566606 3.603829 4.661560 2.497200 3.007394 1.450746 4.623957 3.129601 4.479019 0.000000 3.476967 3.270941 3.575831 4.808455 2.921618 3.633392 1.969569 4.769271 2.242356 5.024397 0.987908 0.000000 3.529157 4.774065 3.832268 3.557756 2.600198 1.599394 3.078540 4.620128 6.267519 3.075715 4.120427 4.903523 0.000000 3.788545 5.101357 4.102841 3.464537 3.154879 2.189433 3.824282 4.956541 6.881439 3.426286 4.982856 5.704039 0.962356 0.000000 3.891275 4.223328 3.736308 5.095452 3.002589 3.288027 2.030845 4.067609 3.427831 3.897908 0.975643 1.593896 4.108102 4.998722 0.000000 3.919476 5.181894 3.869209 4.112487 3.068149 2.161503 3.326255 3.987333 6.248489 2.223659 4.129907 4.924487 0.981837 1.567541 3.886731 0.000000 3.712422 2.931758 3.745577 5.029957 3.816549 4.716181 3.176011 5.314425 0.973102 6.095426 2.702073 1.743529 6.159690 6.825849 3.223635 6.240915 0.000000 3.137471 2.124245 3.452628 4.365599 3.420236 4.393366 3.004552 5.535352 1.524682 6.218105 2.959535 2.155795 5.932909 6.514436 3.641329 6.149302 0.967499 0.000000 4.045194 5.101352 2.838278 4.481109 4.267203 4.009487 4.362029 0.987513 5.236378 1.578949 4.853446 5.120473 4.000734 4.193656 4.381706 3.389555 5.756729 5.835974 0.000000 3.158432 4.226860 1.944986 3.564643 3.590250 3.441097 3.821430 1.541442 4.731504 2.104505 4.513621 4.716850 3.708454 3.863313 4.228325 3.318509 5.220817 5.168444 0.968955 0.000000 4.760039 5.927110 4.175150 5.221460 4.108854 3.465809 4.030792 2.962382 6.180040 1.012970 4.357819 5.058730 2.746288 3.236927 3.741851 1.782835 6.357510 6.505140 2.583755 3.010384 0.000000 5.668216 6.866392 5.045458 6.030714 5.032216 4.326597 4.976581 3.487123 7.079299 1.589791 5.257131 5.971649 3.372090 3.720106 4.589674 2.395470 7.283738 7.457480 3.083056 3.673125 0.962812 0.000000 4.973831 5.599822 4.384064 6.019743 4.209250 4.138183 3.477388 3.340741 4.606530 3.007856 2.807103 3.319621 4.357037 5.188232 1.843546 3.733328 4.702140 5.209314 3.747706 4.018428 2.773323 3.391951 0.000000 4.843677 5.689003 4.251714 5.715528 4.051940 3.759367 3.521341 3.064790 5.168810 2.193647 3.231169 3.877171 3.667171 4.442764 2.374825 2.922662 5.285977 5.658441 3.242568 3.591822 1.810105 2.427794 0.983171 0.000000 5.876842 6.460427 5.342040 6.920379 5.006719 4.899880 4.221832 4.152887 5.304449 3.706997 3.378342 3.906687 4.990435 5.846352 2.428474 4.341094 5.336889 5.917142 4.577314 4.930887 3.308427 3.738615 0.962571 1.562105 0.000000 3.715791 3.522310 2.726796 4.807887 4.447486 5.068217 4.154247 3.436144 1.915789 5.004308 4.123418 3.535284 6.192374 6.647103 4.100235 6.010609 2.838057 3.072550 4.020435 3.573850 5.669217 6.477356 4.640867 4.998944 5.458441 0.000000 2.835618 2.837644 1.784265 3.860116 3.709878 4.294374 3.602411 3.120622 2.251645 4.484511 3.895520 3.458264 5.422589 5.806234 3.948121 5.313554 2.993456 2.975785 3.489714 2.868387 5.171768 6.010333 4.562040 4.754167 5.461310 0.975996 0.000000 4.284448 3.982711 3.296090 5.230563 5.211896 5.841314 5.016579 3.986173 2.544885 5.709627 5.054955 4.422719 6.961868 7.336480 5.061710 6.797783 3.484432 3.627995 4.547939 4.090438 6.452399 7.224186 5.552499 5.885632 6.359671 0.962642 1.555197 0.000000 4.940022 5.417759 3.698480 5.942444 5.051877 5.206373 4.596740 1.757628 3.932037 3.337913 4.285063 4.202324 5.683906 6.224880 3.629178 5.074627 4.598272 5.099713 2.724031 3.046627 3.942054 4.496993 2.893563 3.148824 3.564327 2.856883 3.049719 3.476031 0.000000 4.548444 4.813768 3.330467 5.627246 4.840939 5.172496 4.385741 2.237480 3.102733 3.927284 4.086144 3.798868 5.903280 6.440151 3.611225 5.431705 3.867670 4.361478 3.131391 3.169151 4.560316 5.225252 3.365535 3.730084 4.094380 1.927020 2.289830 2.556988 0.972254 0.000000 4.907675 5.398392 3.857215 5.988495 4.735261 4.861428 4.139305 2.196326 3.883383 3.177921 3.633664 3.669438 5.312310 5.967862 2.859695 4.688741 4.376982 4.943730 3.027960 3.345202 3.549529 4.143903 1.972875 2.391555 2.617372 3.271105 3.419920 4.044172 0.970691 1.554644 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4905,1.3225,-.3894;-2.7208,.7659,-.06;-.7661,.3503,-1.1891;-1.5534,2.5124,-1.0651;-.7269,1.5398,.8879;.118,2.0741,.7939;-.5637,.6997,1.4906;1.7518,-1.1356,-1.7771;-2.2453,-2.2047,.481;2.7708,.3718,-.8029;-.3513,-.492,2.2903;-1.0833,-1.1134,2.058;1.5455,2.7832,.6614;1.5941,3.4864,.0061;.4992,-.9248,2.0871;2.2511,2.1341,.4497;-2.5074,-1.8069,1.3295;-2.9953,-1.0136,1.0672;1.9014,-.1848,-1.9977;1.0166,.2076,-1.9538;3.2044,.6789,.0595;4.1453,.7817,-.1172;2.1765,-1.441,1.5225;2.6533,-.6829,1.117;2.7587,-1.808,2.1954;-1.4423,-2.2904,-1.2562;-1.3379,-1.3285,-1.3842;-1.9413,-2.6172,-2.0118;1.3775,-2.6563,-.9791;.4118,-2.7604,-1.0216;1.5918,-2.4813,-.0486; 0.4957814 0.4326124 0.3430425 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= 394 RedAO= T EigKep= 1.71D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99329709462 -1012.99329709 1 1.009881177656e+03 -4.595600325769e+03 1.475735309938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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 7.2489 171.04 0.0228 0.000 61 62 0.69351 -1012.72690567 2 Singlet-A 7.4086 167.35 0.0221 0.000 60 62 0.67073 60 63 0.18682 3 Singlet-A 7.6320 162.45 0.0535 0.000 59 62 0.68042 61 63 0.13847 4 Singlet-A 7.8134 158.68 0.0361 0.000 58 62 0.62310 60 63 0.29714 5 Singlet-A 7.8919 157.10 0.0066 0.000 56 62 -0.12066 59 62 -0.12807 61 63 0.65911 61 64 -0.10357 6 Singlet-A 7.9804 155.36 0.0372 0.000 57 62 0.64221 57 63 -0.19472 57 64 -0.14572 7 Singlet-A 7.9962 155.05 0.0041 0.000 58 62 -0.29963 60 62 -0.18839 60 63 0.58418 8 Singlet-A 8.0749 153.54 0.0106 0.000 55 62 0.49978 55 63 -0.11627 55 64 0.11893 56 62 -0.37401 56 63 -0.14600 60 63 0.10365 61 63 -0.11888 9 Singlet-A 8.1227 152.64 0.0617 0.000 54 62 0.10614 55 62 0.40621 56 62 0.41387 56 63 0.31579 59 63 -0.10671 10 Singlet-A 8.2390 150.48 0.0600 0.000 54 62 0.48654 61 64 0.43921 11 Singlet-A 8.2826 149.69 0.0319 0.000 54 62 -0.41943 59 63 -0.10743 61 64 0.50495 12 Singlet-A 8.3704 148.12 0.0046 0.000 59 63 0.67692 61 64 0.11513 13 Singlet-A 8.4221 147.21 0.0046 0.000 58 63 -0.13213 58 64 -0.11685 60 64 0.66197 14 Singlet-A 8.5150 145.61 0.0032 0.000 58 63 0.68228 60 64 0.13813 15 Singlet-A 8.6505 143.33 0.0034 0.000 56 63 0.13770 59 64 0.64487 61 65 -0.16991 16 Singlet-A 8.6739 142.94 0.0066 0.000 56 62 -0.35596 56 63 0.51292 56 64 -0.12062 57 63 -0.10332 59 64 -0.17686 17 Singlet-A 8.6847 142.76 0.0207 0.000 52 62 0.28702 53 62 -0.32491 57 62 0.21025 57 63 0.35868 57 64 0.23945 58 64 0.16943 18 Singlet-A 8.7690 141.39 0.0273 0.000 60 65 0.53654 60 66 0.38954 61 65 -0.11141 19 Singlet-A 8.7890 141.07 0.0047 0.000 57 63 0.12528 58 64 -0.18560 59 64 0.13750 60 65 0.10214 61 65 0.60166 20 Singlet-A 8.8007 140.88 0.0027 0.000 52 62 0.13075 53 62 -0.20905 57 62 -0.13316 57 63 -0.26615 57 64 -0.20483 58 64 0.44828 61 65 0.25588 PT6491.700S Fri Sep 30 00:40:05 2022 -24.66447 -24.65054 -24.64278 -19.17235 -19.16836 -19.16460 -19.16433 -19.15917 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2.10662 2.15865 2.18075 2.20629 2.22847 2.24393 2.25429 2.27352 2.30574 2.31127 2.32806 2.34552 2.35304 2.37446 2.39695 2.43888 2.44423 2.50191 2.51006 2.52904 2.54825 2.60666 2.63001 2.65364 2.65579 2.68108 2.69125 2.72002 2.72625 2.76842 2.78490 2.80066 2.82337 2.85478 2.88030 3.02551 3.05444 3.06267 3.09076 3.09997 3.10455 3.10773 3.11514 3.12430 3.13687 3.15602 3.15856 3.16658 3.17450 3.19953 3.21107 3.24709 3.25967 3.26975 3.27522 3.28783 3.29459 3.30870 3.32474 3.33877 3.34402 3.45428 3.62790 3.64923 3.67770 3.68297 3.69857 3.71384 3.72564 3.75949 3.78150 3.79128 3.80256 3.80852 3.81673 3.82465 3.84042 3.86464 3.88093 3.88350 3.88533 3.89638 3.90052 3.90891 3.91421 3.92080 3.92568 3.94865 3.98491 4.07516 4.24393 4.26006 4.39482 4.64255 4.66391 4.96477 4.98954 4.99925 5.00526 5.01905 5.02855 5.03288 5.04428 5.07251 5.32091 5.34954 5.36161 5.37744 5.38846 5.41043 5.45883 5.47024 5.54008 5.61887 5.62954 5.63766 5.64272 5.65189 5.66968 5.67189 5.72187 5.81522 6.33512 6.33950 6.36891 6.39884 6.43279 6.46042 6.55302 6.63830 6.66688 14.55848 49.85513 49.86902 49.88147 49.89712 49.90591 49.91812 49.92832 49.94673 49.95529 66.83430 66.84171 66.85041 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 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.891145 -0.360968 -0.445682 -0.311464 -0.863300 0.538843 0.528594 0.362843 0.341285 0.420688 -0.734421 0.388059 -0.670224 0.280318 0.390042 0.391222 -0.588956 0.273701 -0.622322 0.294793 -0.756150 0.306018 -0.699466 0.365079 0.304355 -0.641605 0.291688 0.296058 -0.643823 0.346297 0.327352 -0.00000 5.0825 -1.1265 -0.1029 5.2069 -69.6970 -82.8020 -86.7118 11.1283 12.8230 -0.3311 10.0399 -3.0650 -6.9749 11.1283 12.8230 -0.3311 87.1008 24.7538 -12.4472 15.1471 -0.4319 8.1794 -3.9888 -19.2433 -8.7024 -49.3104 -1452.0395 -1471.2305 -899.1870 46.4731 93.9887 111.7098 -30.1806 121.7050 6.1252 -552.2463 -424.4881 -387.3699 -6.7042 61.9490 -13.3454 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-196 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF149 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9932971 RMSD=4.516e-09 PG=C01 [X(B1F3H18O9)] 0 -0.8702942219 -1.6437608402 -0.6045604987 0 -2.1042651714 -1.3589673962 -1.1775928549 0 -0.7894982929 -0.9198288409 0.6519251598 0 -0.6264059681 -2.9730337125 -0.3812305675 0 0.1966109748 -1.1110209438 -1.5209468693 0 1.1340317137 -1.3861277799 -1.2891476582 0 0.1599489652 -0.0895132574 -1.7465750604 0 0.7415612324 0.8259308885 2.5232598821 0 -2.7005374372 1.5840238612 -0.606666952 0 2.4630314594 0.1785447728 1.5866829923 0 0.0779264803 1.3319462605 -2.024763873 0 -0.8697345326 1.5823077944 -1.9013945077 0 2.6492317781 -1.6710814728 -0.8636711729 0 2.8092590995 -2.536516343 -0.4743851816 0 0.620672789 1.859363827 -1.4090225996 0 2.9772525015 -0.9974140013 -0.2291798173 0 -2.5796805808 1.5073615335 -1.5691869867 0 -2.7700070878 0.5758363498 -1.7483273313 0 1.1902413922 -0.0532069019 2.4918767118 0 0.5634596442 -0.6188731695 2.0164406315 0 3.1723190004 0.3758430755 0.8909157481 0 4.0089379345 0.4705725905 1.3579291875 0 1.7827068091 2.5387460693 -0.1493480107 0 2.4048331124 1.8423406929 0.1582280876 0 2.3191241053 3.2890426871 -0.4247639525 0 -2.428825833 1.1767585599 1.2455086208 0 -1.9943160173 0.3129954861 1.1125320389 0 -3.178766639 1.021931545 1.8288592177 0 0.0089626038 2.3746804785 2.1309202667 0 -0.9022077189 2.1860012006 1.8490582992 0 0.4877492299 2.6552038991 1.3344839371 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8703,-1.6438,-.6046;-2.1043,-1.359,-1.1776;-.7895,-.9198,.6519;-.6264,-2.973,-.3812;.1966,-1.111,-1.5209;1.134,-1.3861,-1.2891;.1599,-.0895,-1.7466;.7416,.8259,2.5233;-2.7005,1.584,-.6067;2.463,.1785,1.5867;.0779,1.3319,-2.0248;-.8697,1.5823,-1.9014;2.6492,-1.6711,-.8637;2.8093,-2.5365,-.4744;.6207,1.8594,-1.409;2.9773,-.9974,-.2292;-2.5797,1.5074,-1.5692;-2.77,.5758,-1.7483;1.1902,-.0532,2.4919;.5635,-.6189,2.0164;3.1723,.3758,.8909;4.0089,.4706,1.3579;1.7827,2.5387,-.1493;2.4048,1.8423,.1582;2.3191,3.289,-.4248;-2.4288,1.1768,1.2455;-1.9943,.313,1.1125;-3.1788,1.0219,1.8289;.009,2.3747,2.1309;-.9022,2.186,1.8491;.4877,2.6552,1.3345; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF149 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 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1097.0242809059 31 31 31 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) -0.0337398251 0.000000 1.390021 0.000000 1.452364 2.295341 0.000000 1.369790 2.328835 2.304270 0.000000 1.503949 2.339530 2.393813 2.333110 0.000000 2.133625 3.240332 2.772213 2.538055 1.004078 0.000000 2.186615 2.657427 2.709922 3.285911 1.046771 1.685018 0.000000 4.298920 5.154495 2.982233 4.973885 4.517119 4.425120 4.405429 0.000000 3.710578 3.056582 3.391962 5.011947 4.061114 4.898112 3.504640 4.713724 0.000000 4.385591 5.555660 3.557969 4.832158 4.056723 3.533390 4.060376 2.063915 5.783476 0.000000 3.430879 3.566606 3.603829 4.661560 2.497200 3.007394 1.450746 4.623957 3.129601 4.479019 0.000000 3.476967 3.270941 3.575831 4.808455 2.921618 3.633392 1.969569 4.769271 2.242356 5.024397 0.987908 0.000000 3.529157 4.774065 3.832268 3.557756 2.600198 1.599394 3.078540 4.620128 6.267519 3.075715 4.120427 4.903523 0.000000 3.788545 5.101357 4.102841 3.464537 3.154879 2.189433 3.824282 4.956541 6.881439 3.426286 4.982856 5.704039 0.962356 0.000000 3.891275 4.223328 3.736308 5.095452 3.002589 3.288027 2.030845 4.067609 3.427831 3.897908 0.975643 1.593896 4.108102 4.998722 0.000000 3.919476 5.181894 3.869209 4.112487 3.068149 2.161503 3.326255 3.987333 6.248489 2.223659 4.129907 4.924487 0.981837 1.567541 3.886731 0.000000 3.712422 2.931758 3.745577 5.029957 3.816549 4.716181 3.176011 5.314425 0.973102 6.095426 2.702073 1.743529 6.159690 6.825849 3.223635 6.240915 0.000000 3.137471 2.124245 3.452628 4.365599 3.420236 4.393366 3.004552 5.535352 1.524682 6.218105 2.959535 2.155795 5.932909 6.514436 3.641329 6.149302 0.967499 0.000000 4.045194 5.101352 2.838278 4.481109 4.267203 4.009487 4.362029 0.987513 5.236378 1.578949 4.853446 5.120473 4.000734 4.193656 4.381706 3.389555 5.756729 5.835974 0.000000 3.158432 4.226860 1.944986 3.564643 3.590250 3.441097 3.821430 1.541442 4.731504 2.104505 4.513621 4.716850 3.708454 3.863313 4.228325 3.318509 5.220817 5.168444 0.968955 0.000000 4.760039 5.927110 4.175150 5.221460 4.108854 3.465809 4.030792 2.962382 6.180040 1.012970 4.357819 5.058730 2.746288 3.236927 3.741851 1.782835 6.357510 6.505140 2.583755 3.010384 0.000000 5.668216 6.866392 5.045458 6.030714 5.032216 4.326597 4.976581 3.487123 7.079299 1.589791 5.257131 5.971649 3.372090 3.720106 4.589674 2.395470 7.283738 7.457480 3.083056 3.673125 0.962812 0.000000 4.973831 5.599822 4.384064 6.019743 4.209250 4.138183 3.477388 3.340741 4.606530 3.007856 2.807103 3.319621 4.357037 5.188232 1.843546 3.733328 4.702140 5.209314 3.747706 4.018428 2.773323 3.391951 0.000000 4.843677 5.689003 4.251714 5.715528 4.051940 3.759367 3.521341 3.064790 5.168810 2.193647 3.231169 3.877171 3.667171 4.442764 2.374825 2.922662 5.285977 5.658441 3.242568 3.591822 1.810105 2.427794 0.983171 0.000000 5.876842 6.460427 5.342040 6.920379 5.006719 4.899880 4.221832 4.152887 5.304449 3.706997 3.378342 3.906687 4.990435 5.846352 2.428474 4.341094 5.336889 5.917142 4.577314 4.930887 3.308427 3.738615 0.962571 1.562105 0.000000 3.715791 3.522310 2.726796 4.807887 4.447486 5.068217 4.154247 3.436144 1.915789 5.004308 4.123418 3.535284 6.192374 6.647103 4.100235 6.010609 2.838057 3.072550 4.020435 3.573850 5.669217 6.477356 4.640867 4.998944 5.458441 0.000000 2.835618 2.837644 1.784265 3.860116 3.709878 4.294374 3.602411 3.120622 2.251645 4.484511 3.895520 3.458264 5.422589 5.806234 3.948121 5.313554 2.993456 2.975785 3.489714 2.868387 5.171768 6.010333 4.562040 4.754167 5.461310 0.975996 0.000000 4.284448 3.982711 3.296090 5.230563 5.211896 5.841314 5.016579 3.986173 2.544885 5.709627 5.054955 4.422719 6.961868 7.336480 5.061710 6.797783 3.484432 3.627995 4.547939 4.090438 6.452399 7.224186 5.552499 5.885632 6.359671 0.962642 1.555197 0.000000 4.940022 5.417759 3.698480 5.942444 5.051877 5.206373 4.596740 1.757628 3.932037 3.337913 4.285063 4.202324 5.683906 6.224880 3.629178 5.074627 4.598272 5.099713 2.724031 3.046627 3.942054 4.496993 2.893563 3.148824 3.564327 2.856883 3.049719 3.476031 0.000000 4.548444 4.813768 3.330467 5.627246 4.840939 5.172496 4.385741 2.237480 3.102733 3.927284 4.086144 3.798868 5.903280 6.440151 3.611225 5.431705 3.867670 4.361478 3.131391 3.169151 4.560316 5.225252 3.365535 3.730084 4.094380 1.927020 2.289830 2.556988 0.972254 0.000000 4.907675 5.398392 3.857215 5.988495 4.735261 4.861428 4.139305 2.196326 3.883383 3.177921 3.633664 3.669438 5.312310 5.967862 2.859695 4.688741 4.376982 4.943730 3.027960 3.345202 3.549529 4.143903 1.972875 2.391555 2.617372 3.271105 3.419920 4.044172 0.970691 1.554644 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4905,1.3225,-.3894;-2.7208,.7659,-.06;-.7661,.3503,-1.1891;-1.5534,2.5124,-1.0651;-.7269,1.5398,.8879;.118,2.0741,.7939;-.5637,.6997,1.4906;1.7518,-1.1356,-1.7771;-2.2453,-2.2047,.481;2.7708,.3718,-.8029;-.3513,-.492,2.2903;-1.0833,-1.1134,2.058;1.5455,2.7832,.6614;1.5941,3.4864,.0061;.4992,-.9248,2.0871;2.2511,2.1341,.4497;-2.5074,-1.8069,1.3295;-2.9953,-1.0136,1.0672;1.9014,-.1848,-1.9977;1.0166,.2076,-1.9538;3.2044,.6789,.0595;4.1453,.7817,-.1172;2.1765,-1.441,1.5225;2.6533,-.6829,1.117;2.7587,-1.808,2.1954;-1.4423,-2.2904,-1.2562;-1.3379,-1.3285,-1.3842;-1.9413,-2.6172,-2.0118;1.3775,-2.6563,-.9791;.4118,-2.7604,-1.0216;1.5918,-2.4813,-.0486; 0.4957814 0.4326124 0.3430425 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= 669 RedAO= T EigKep= 3.78D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 734 734 734 734 734 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00054408704 -1013.04380624493 -0.043262157886 -1013.04403088621 -0.000224641276 -1013.04433403280 -0.000303146592 -1013.04435470798 -0.000020675182 -1013.04435599690 -0.000001288925 -1013.04435609431 -0.000000097403 -1013.04435610859 -0.000000014279 -1013.04435610874 -0.000000000156 -1013.04435610881 -0.000000000066 -1013.04435611 10 1.009735927925e+03 -4.595879786920e+03 1.476108961805e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3213.400S Fri Sep 30 00:46:47 2022 -24.66020 -24.64691 -24.63978 -19.16892 -19.16639 -19.16197 -19.16169 -19.15789 -19.13679 -19.13304 -19.13015 -19.12768 -6.86177 -1.20570 -1.16381 -1.16018 -1.07169 -1.05892 -1.05074 -1.04995 -1.03957 -1.02755 -1.02366 -1.01288 -1.00927 -0.59872 -0.59363 -0.58484 -0.57516 -0.57310 -0.56521 -0.55532 -0.54779 -0.54220 -0.53776 -0.52763 -0.51051 -0.49792 -0.46198 -0.45357 -0.44621 -0.43721 -0.42943 -0.42624 -0.41790 -0.41278 -0.40474 -0.40186 -0.39647 -0.38968 -0.38217 -0.37610 -0.37427 -0.36477 -0.35906 -0.35403 -0.35235 -0.34077 -0.33649 -0.32342 -0.32143 -0.02622 -0.00456 0.00688 0.02378 0.03548 0.04745 0.05652 0.06989 0.07509 0.08315 0.09248 0.10328 0.10758 0.10931 0.11775 0.12524 0.12821 0.13220 0.14526 0.14550 0.15515 0.15820 0.16240 0.16771 0.17248 0.17663 0.18159 0.18782 0.19412 0.19754 0.20511 0.21343 0.21510 0.22143 0.22255 0.22748 0.23049 0.23519 0.23690 0.24428 0.24597 0.25068 0.25440 0.25966 0.26656 0.26980 0.27267 0.27635 0.28212 0.28441 0.29103 0.29296 0.29750 0.30485 0.30742 0.31326 0.32834 0.33112 0.34101 0.35654 0.36246 0.37944 0.38257 0.39658 0.40495 0.41152 0.41942 0.41980 0.43235 0.44130 0.44425 0.44641 0.46348 0.47031 0.47746 0.48239 0.49196 0.49224 0.50311 0.50824 0.51272 0.51787 0.52517 0.52935 0.54379 0.54475 0.55638 0.56779 0.57142 0.57382 0.58440 0.59399 0.60081 0.60956 0.61707 0.62194 0.62935 0.63438 0.63853 0.65277 0.66430 0.67176 0.68062 0.69117 0.69699 0.71095 0.71894 0.73037 0.73870 0.74730 0.76001 0.77774 0.78796 0.79669 0.80210 0.80787 0.81560 0.81971 0.83251 0.84233 0.85040 0.85543 0.85674 0.86737 0.87781 0.88349 0.88464 0.89002 0.89850 0.90809 0.92252 0.92575 0.93000 0.94102 0.94485 0.95343 0.95367 0.95950 0.96379 0.97208 0.98347 0.98755 0.99802 1.00447 1.01060 1.01452 1.02241 1.02518 1.03544 1.04589 1.04862 1.04960 1.06185 1.06731 1.07766 1.08360 1.08969 1.09960 1.10259 1.11042 1.11874 1.12366 1.13431 1.13814 1.14581 1.14901 1.16407 1.16796 1.17111 1.17991 1.19011 1.20154 1.20786 1.22352 1.22902 1.23656 1.24663 1.25966 1.26053 1.27921 1.28200 1.28611 1.28717 1.30222 1.30869 1.31492 1.31903 1.33503 1.33822 1.33928 1.34668 1.35544 1.37342 1.37696 1.39064 1.39707 1.39864 1.40698 1.41794 1.42961 1.43634 1.44320 1.44801 1.45033 1.46779 1.46965 1.48009 1.49482 1.49926 1.51429 1.52205 1.52367 1.53036 1.54101 1.54719 1.55918 1.56358 1.57897 1.59208 1.60358 1.60847 1.62008 1.63500 1.64608 1.66191 1.66482 1.68559 1.70528 1.71385 1.72267 1.73868 1.75211 1.76542 1.77170 1.78176 1.79485 1.80221 1.82504 1.84238 1.85484 1.87996 1.89188 1.91453 1.93272 1.94190 1.98228 1.99351 2.00731 2.03993 2.04962 2.05790 2.07875 2.09495 2.12031 2.13013 2.16152 2.18420 2.19744 2.20695 2.21873 2.24177 2.25573 2.26836 2.31734 2.32722 2.34456 2.38151 2.39329 2.51917 2.59901 2.61516 2.64785 2.67015 2.70428 2.70617 2.72442 2.74298 2.74532 2.75019 2.77083 2.77752 2.79667 2.80523 2.82921 2.83921 2.85932 2.91393 2.92731 2.93243 2.94527 2.98028 2.99103 3.05825 3.09425 3.11714 3.15185 3.15938 3.17999 3.19430 3.21157 3.21433 3.22978 3.23294 3.24562 3.26141 3.27228 3.28001 3.31113 3.32840 3.34052 3.35532 3.35803 3.36665 3.38327 3.39197 3.39764 3.40561 3.41019 3.41796 3.42501 3.43048 3.43876 3.44780 3.45852 3.46841 3.47908 3.48518 3.48737 3.50451 3.51323 3.52808 3.53128 3.54688 3.55178 3.55965 3.57619 3.59704 3.62042 3.65511 3.68943 3.74313 3.76791 3.78313 3.80769 3.82884 3.84237 3.85741 3.93859 3.95603 3.99252 4.00170 4.02575 4.05108 4.08642 4.09888 4.10767 4.11466 4.14156 4.15349 4.16629 4.19431 4.19679 4.20219 4.20807 4.22037 4.24736 4.26513 4.26961 4.28818 4.30799 4.31452 4.33575 4.34980 4.37494 4.38534 4.42548 4.43721 4.59700 4.61627 4.61927 4.62579 4.63293 4.65188 4.65627 4.66835 4.69750 4.70119 4.70560 4.71458 4.73121 4.74317 4.75114 4.77473 4.78271 4.79557 4.81071 4.81394 4.82262 4.82827 4.84035 4.84602 4.87003 4.87831 4.88916 4.92736 4.94061 4.96914 4.97318 5.00695 5.02909 5.04165 5.05482 5.06357 5.07674 5.10010 5.10376 5.12038 5.12606 5.13529 5.15703 5.16336 5.18031 5.18501 5.18660 5.19787 5.19854 5.21293 5.23145 5.25011 5.25061 5.26418 5.27152 5.28195 5.28453 5.29332 5.30265 5.30551 5.31227 5.32526 5.33256 5.34540 5.35043 5.35848 5.36081 5.37539 5.39059 5.41795 5.42149 5.42721 5.44497 5.46436 5.47012 5.48738 5.50617 5.51924 5.52917 5.54289 5.55144 5.55335 5.56827 5.57210 5.58118 5.58318 5.58895 5.60808 5.61994 5.62127 5.64180 5.65485 5.67641 5.69355 5.69906 5.71040 5.73528 5.74300 5.75430 5.76023 5.78164 5.79435 5.80215 5.82071 5.83064 5.85610 5.87679 5.89661 5.94490 6.09036 6.42069 6.48243 6.50491 6.53449 6.56093 6.59688 6.64661 6.64913 6.65420 6.65687 6.69561 6.71398 6.72763 6.75010 6.76374 6.84403 6.85483 6.86710 6.89642 6.92151 6.93847 6.95469 6.95765 6.96574 6.97710 6.99157 6.99844 7.00737 7.01606 7.02193 7.03472 7.04933 7.07847 7.08537 7.09943 7.11833 7.13370 7.16270 7.19901 7.24568 7.32817 7.37339 7.43758 7.45746 7.47830 7.65498 8.00634 8.05597 14.33891 14.34070 14.34849 14.37383 14.38133 14.38452 14.38905 14.39498 14.39657 14.40022 14.40815 14.41360 14.42052 14.42581 14.42854 14.43181 14.43990 14.44230 14.45043 14.45437 14.46413 14.47284 14.47745 14.48140 14.48692 14.49587 14.60872 14.63828 14.65127 14.65814 14.66425 14.67650 14.67941 14.69968 14.71153 14.78984 14.94453 14.98360 15.01645 15.02575 15.03186 15.03847 15.06592 15.07413 15.09230 16.01316 19.33034 19.35119 19.36844 19.37600 19.38417 19.39505 19.40617 19.44566 19.46324 19.47690 19.50340 19.58269 19.59227 19.61813 19.66254 49.97872 49.98917 49.99532 50.02729 50.03853 50.04817 50.06311 50.08071 50.11148 66.98938 67.06415 67.09634 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 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.188147 -0.395210 -0.468927 -0.367633 -1.180689 0.582975 0.689443 0.395224 0.336048 0.538692 -0.815529 0.405770 -0.661490 0.234784 0.399221 0.414639 -0.597798 0.273820 -0.709362 0.310100 -0.802946 0.264052 -0.662631 0.388072 0.265678 -0.622745 0.331058 0.258434 -0.625647 0.326978 0.307474 -0.00000 5.0314 -1.1634 0.0442 5.1644 -69.4966 -81.7506 -85.4641 10.8281 12.0302 -0.0627 9.4072 -2.8469 -6.5603 10.8281 12.0302 -0.0627 85.1402 22.8930 -11.3289 14.7572 -1.0859 8.1441 -3.5961 -19.0043 -8.0973 -46.9678 -1453.7338 -1458.7908 -889.0916 44.0423 88.5474 108.6520 -25.5098 114.8354 5.6836 -547.5696 -419.3411 -382.3995 -6.5430 58.8919 -12.4540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-196 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF149 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0443561 RMSD=2.521e-09 Dipole=1.5917909,0.945043,0.8374865 Quadrupole=14.2801521,-3.7230017,-10.5571504,0.3121859,-3.7290216,-2.1863197 PG=C01[X(B1F3H18O9)] 0 -0.8702942219 -1.6437608402 -0.6045604987 0 -2.1042651714 -1.3589673962 -1.1775928549 0 -0.7894982929 -0.9198288409 0.6519251598 0 -0.6264059681 -2.9730337125 -0.3812305675 0 0.1966109748 -1.1110209438 -1.5209468693 0 1.1340317137 -1.3861277799 -1.2891476582 0 0.1599489652 -0.0895132574 -1.7465750604 0 0.7415612324 0.8259308885 2.5232598821 0 -2.7005374372 1.5840238612 -0.606666952 0 2.4630314594 0.1785447728 1.5866829923 0 0.0779264803 1.3319462605 -2.024763873 0 -0.8697345326 1.5823077944 -1.9013945077 0 2.6492317781 -1.6710814728 -0.8636711729 0 2.8092590995 -2.536516343 -0.4743851816 0 0.620672789 1.859363827 -1.4090225996 0 2.9772525015 -0.9974140013 -0.2291798173 0 -2.5796805808 1.5073615335 -1.5691869867 0 -2.7700070878 0.5758363498 -1.7483273313 0 1.1902413922 -0.0532069019 2.4918767118 0 0.5634596442 -0.6188731695 2.0164406315 0 3.1723190004 0.3758430755 0.8909157481 0 4.0089379345 0.4705725905 1.3579291875 0 1.7827068091 2.5387460693 -0.1493480107 0 2.4048331124 1.8423406929 0.1582280876 0 2.3191241053 3.2890426871 -0.4247639525 0 -2.428825833 1.1767585599 1.2455086208 0 -1.9943160173 0.3129954861 1.1125320389 0 -3.178766639 1.021931545 1.8288592177 0 0.0089626038 2.3746804785 2.1309202667 0 -0.9022077189 2.1860012006 1.8490582992 0 0.4877492299 2.6552038991 1.3344839371