Gaussian 16 GINC-CIBELES2-093 LAMSABHI Optimization 8h2O-BF3/ CONF25 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.77,-1.4918,.8458;2.1382,-1.677,.971;.3969,-1.613,-.4945;.0727,-2.4249,1.6134;.4355,-.1354,1.3808;1.0389,.6495,1.0533;-.5716,.148,1.2563;.719,1.3606,-2.4049;-3.4996,-2.1958,1.5267;-1.9499,.4857,1.0654;-2.0911,.3742,.092;1.8241,1.7855,.5794;1.1225,2.4368,.3373;-2.4267,-.265,1.4873;2.1596,1.4686,-.2821;-.1798,1.7358,-2.5018;-.2254,2.086,-3.397;-3.0031,-1.7593,2.2266;-2.163,-2.231,2.2451;-.2366,3.3551,-.2473;-.2855,2.887,-1.1042;-.9602,2.9807,.2658;2.3529,.7707,-1.959;2.4218,-.1898,-1.9264;3.102,1.0621,-2.4901;-2.1939,.1053,-1.5904;-1.4843,.6684,-1.9624;-1.8472,-.7894,-1.6619; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084073/Gau-26769.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084073/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF25 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF25 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 (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 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 14 15 16 16 16 18 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 20 18 23 17 21 27 19 21 22 24 25 27 28 1.3863 1.3965 1.395 1.496 1.0428 1.0536 1.4601 1.4318 0.9788 1.7934 0.9628 0.9899 0.9844 1.7068 0.9875 0.9774 1.7414 1.7639 1.8266 0.9624 1.8137 1.7698 0.9636 0.9776 0.9628 0.9635 0.9634 0.9793 0.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 17 17 21 9 9 14 13 13 21 8 8 8 15 15 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 27 21 27 27 14 19 19 21 22 22 15 24 25 24 25 25 27 28 28 109.8003 110.7479 108.0336 109.6598 111.2359 107.3307 116.1479 114.5442 108.2735 104.0002 103.2519 105.4522 102.1623 102.6171 103.9784 105.9663 102.7408 114.5502 118.8868 117.9109 96.027 104.3602 103.985 97.9286 94.6315 101.6879 104.0857 90.3536 113.6667 118.1552 110.94 118.2168 105.3422 103.8948 101.4199 104.2013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 16 10 12 10 12 16 16 5 5 16 10 12 10 12 16 16 6 7 8 11 13 14 15 21 27 6 7 8 11 13 14 15 21 27 12 10 23 26 20 18 23 20 26 12 10 23 26 20 18 23 20 26 16 8 3 1 7 1 1 1 1 16 8 3 1 7 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.2219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.905 177.8554 174.6556 173.4734 169.7499 172.3491 168.0901 177.5464 177.6788 177.8626 189.346 180.6623 187.6791 179.2905 167.9932 176.2198 176.0162 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 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 6 6 6 13 13 13 8 8 17 17 27 27 17 17 17 21 21 21 27 27 27 8 8 17 17 21 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 21 22 21 22 8 24 25 8 24 25 13 22 13 22 13 22 15 24 25 15 24 25 15 24 25 11 28 11 28 11 28 47.3253 174.7839 -73.2526 54.206 166.789 -65.7524 -54.8215 54.7551 76.2744 -174.1489 131.816 24.5333 1.9401 -105.3426 -118.3531 -12.6109 -11.6728 94.0693 -54.6638 52.5853 -161.848 -54.5989 -83.101 21.5459 21.3797 126.0266 81.5431 -32.3047 -157.1731 -21.886 -135.7338 99.3979 -16.7142 -118.0424 -132.6703 126.0015 99.2262 -2.102 141.1436 -107.0718 19.9932 16.5758 128.3604 -104.5746 -83.2658 28.5188 155.5838 78.9988 -26.1653 -154.0452 100.7907 -27.1741 -132.3382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 938.0596938447 28 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= 360 RedAO= T EigKep= 1.79D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 32 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00259 0.00326 0.00371 0.00421 0.00523 0.00653 0.00791 0.00833 0.00963 0.01145 0.01488 0.01529 0.01938 0.02390 0.02413 0.02739 0.03105 0.03177 0.03575 0.03927 0.04307 0.04574 0.04833 0.04975 0.05126 0.05384 0.05661 0.05755 0.05914 0.06227 0.06452 0.06695 0.06906 0.06914 0.07136 0.07194 0.07451 0.07794 0.07990 0.08048 0.08226 0.09195 0.09474 0.10161 0.10766 0.11470 0.12045 0.12330 0.12994 0.15165 0.15688 0.17843 0.19619 0.24607 0.26428 0.29057 0.33758 0.35152 0.40144 0.41802 0.44714 0.47013 0.47320 0.48273 0.49247 0.50074 0.50959 0.51689 0.51928 0.54735 0.54832 0.54911 0.54971 0.55242 0.55753 0.57317 0.62926 -1.52781751e-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 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 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 2.62799 2.69362 2.65582 2.81998 1.95477 1.94629 2.86322 2.89480 1.85435 3.40937 1.82475 1.86624 1.85635 3.34617 1.86276 1.85019 3.41805 3.44978 3.49155 1.82359 3.45915 3.43039 1.83410 1.85056 1.83390 1.83480 1.82445 1.85302 1.83128 1.91140 1.94737 1.89624 1.89978 1.92544 1.88358 2.02152 1.99327 1.85996 1.74899 1.74115 1.83926 1.71815 1.76675 1.81939 1.85993 1.85473 1.74615 2.21061 2.12548 1.60416 1.95458 1.83082 1.63457 1.64859 1.74197 1.82044 1.59805 1.87446 2.13818 1.74271 2.20395 1.85424 1.76864 1.66621 1.81248 3.03492 3.12591 2.90205 2.93611 2.92031 2.79363 2.86528 2.94482 2.95560 3.05247 3.11035 3.31234 3.23601 3.26422 3.10850 2.93368 3.05541 3.09333 1.02328 -3.08882 -1.07217 1.09892 3.13745 -0.97464 -0.75942 1.11741 1.48633 -2.92003 2.30370 0.45847 0.10368 -1.74155 -2.33160 -0.49905 -0.58916 1.24339 -1.43915 0.38201 3.08201 -1.38002 -1.66683 0.15939 0.10535 1.93157 1.69754 -0.17641 -2.22081 -0.02286 -1.89681 2.34197 -0.00744 -1.74286 -2.18582 2.36194 1.74609 0.01066 2.30642 -2.23662 -0.07917 -0.12850 1.61164 -2.51409 -1.74119 -0.00105 2.15641 1.76508 0.07786 -2.48286 2.11310 -0.09180 -1.77902 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00007 -0.00005 -0.00002 0.00011 -0.00001 -0.00026 0.00019 0.00004 -0.00040 0.00000 0.00003 -0.00001 -0.00016 0.00005 0.00002 -0.00071 0.00021 -0.00020 0.00000 0.00049 0.00018 -0.00001 -0.00002 0.00006 0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00005 0.00008 -0.00017 -0.00007 -0.00008 -0.00001 0.00039 0.00012 -0.00009 -0.00002 -0.00033 0.00041 -0.00003 -0.00018 0.00023 0.00042 0.00001 0.00024 0.00075 0.00017 -0.00012 0.00028 -0.00028 -0.00067 0.00054 0.00041 -0.00013 -0.00024 0.00013 -0.00002 0.00005 -0.00004 -0.00018 0.00011 -0.00025 -0.00023 -0.00007 -0.00056 0.00004 0.00016 0.00020 -0.00015 -0.00024 0.00028 0.00009 -0.00004 -0.00018 0.00006 -0.00027 -0.00040 -0.00024 -0.00037 -0.00026 -0.00039 0.00029 0.00027 0.00028 0.00026 0.00011 0.00009 0.00011 0.00008 -0.00008 0.00004 -0.00020 -0.00008 -0.00016 -0.00016 -0.00007 -0.00007 0.00020 0.00017 0.00037 0.00033 -0.00009 0.00017 -0.00042 -0.00050 -0.00024 -0.00083 -0.00054 -0.00080 -0.00006 -0.00033 -0.00010 -0.00036 0.00029 0.00092 -0.00017 0.00051 0.00113 0.00005 0.00024 0.00087 -0.00022 -0.00041 -0.00050 -0.00020 -0.00029 -0.00013 -0.00022 -0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00015 -0.00003 -0.00001 0.00014 -0.00000 -0.00002 -0.00002 0.00007 0.00001 0.00000 0.00000 0.00006 -0.00004 -0.00000 0.00005 0.00013 0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00004 0.00001 -0.00011 0.00000 -0.00010 -0.00003 0.00002 0.00002 -0.00002 -0.00020 0.00007 0.00001 0.00005 0.00014 0.00002 0.00013 0.00004 -0.00012 0.00001 0.00000 -0.00023 -0.00014 0.00006 0.00027 0.00001 -0.00003 0.00006 -0.00000 -0.00010 0.00005 0.00005 -0.00007 0.00042 0.00021 0.00002 -0.00012 -0.00013 -0.00001 -0.00001 0.00003 -0.00008 0.00001 -0.00004 0.00000 0.00010 0.00020 -0.00008 -0.00003 -0.00008 -0.00003 -0.00006 -0.00001 -0.00018 -0.00020 -0.00013 -0.00015 0.00003 0.00005 0.00004 0.00006 -0.00000 0.00013 0.00001 0.00014 -0.00017 -0.00017 -0.00004 -0.00004 -0.00011 -0.00010 -0.00011 -0.00010 0.00018 0.00041 0.00021 0.00028 0.00051 0.00031 -0.00009 0.00003 -0.00019 -0.00007 -0.00029 -0.00018 0.00010 0.00016 -0.00018 0.00002 0.00008 -0.00026 -0.00000 0.00005 -0.00029 0.00003 -0.00001 -0.00017 -0.00021 0.00005 0.00000 -0.00001 0.00007 -0.00005 -0.00000 0.00014 -0.00004 -0.00041 0.00016 0.00003 -0.00026 0.00000 0.00001 -0.00002 -0.00009 0.00006 0.00002 -0.00071 0.00027 -0.00024 0.00000 0.00054 0.00031 -0.00001 -0.00003 0.00004 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00005 0.00007 -0.00013 -0.00006 -0.00019 -0.00000 0.00030 0.00009 -0.00007 0.00000 -0.00035 0.00022 0.00004 -0.00017 0.00029 0.00056 0.00003 0.00038 0.00079 0.00005 -0.00011 0.00028 -0.00051 -0.00081 0.00059 0.00068 -0.00012 -0.00027 0.00018 -0.00002 -0.00006 0.00000 -0.00013 0.00004 0.00017 -0.00001 -0.00005 -0.00068 -0.00009 0.00015 0.00019 -0.00012 -0.00031 0.00029 0.00005 -0.00004 -0.00008 0.00027 -0.00035 -0.00043 -0.00032 -0.00040 -0.00033 -0.00040 0.00011 0.00007 0.00015 0.00011 0.00015 0.00014 0.00015 0.00014 -0.00008 0.00017 -0.00019 0.00005 -0.00033 -0.00033 -0.00012 -0.00012 0.00009 0.00007 0.00025 0.00024 0.00010 0.00058 -0.00021 -0.00021 0.00027 -0.00052 -0.00063 -0.00077 -0.00025 -0.00039 -0.00040 -0.00054 0.00039 0.00107 -0.00035 0.00053 0.00121 -0.00021 0.00024 0.00092 -0.00050 -0.00038 -0.00052 -0.00036 -0.00050 -0.00008 -0.00022 2.62798 2.69369 2.65577 2.81998 1.95491 1.94625 2.86280 2.89496 1.85438 3.40911 1.82475 1.86625 1.85633 3.34608 1.86282 1.85021 3.41734 3.45005 3.49132 1.82359 3.45969 3.43070 1.83409 1.85053 1.83394 1.83482 1.82447 1.85302 1.83130 1.91138 1.94739 1.89624 1.89978 1.92545 1.88358 2.02157 1.99334 1.85983 1.74893 1.74096 1.83926 1.71844 1.76683 1.81932 1.85994 1.85438 1.74637 2.21064 2.12531 1.60445 1.95514 1.83084 1.63495 1.64938 1.74202 1.82034 1.59833 1.87396 2.13737 1.74330 2.20464 1.85412 1.76836 1.66640 1.81246 3.03487 3.12591 2.90192 2.93615 2.92048 2.79362 2.86523 2.94414 2.95551 3.05262 3.11054 3.31222 3.23569 3.26451 3.10856 2.93364 3.05533 3.09360 1.02293 -3.08924 -1.07250 1.09851 3.13713 -0.97505 -0.75930 1.11748 1.48647 -2.91992 2.30385 0.45861 0.10383 -1.74140 -2.33169 -0.49888 -0.58936 1.24345 -1.43948 0.38167 3.08189 -1.38014 -1.66674 0.15946 0.10560 1.93180 1.69764 -0.17583 -2.22102 -0.02307 -1.89654 2.34146 -0.00806 -1.74364 -2.18607 2.36155 1.74569 0.01012 2.30681 -2.23555 -0.07952 -0.12798 1.61285 -2.51430 -1.74096 -0.00013 2.15590 1.76470 0.07734 -2.48323 2.11260 -0.09187 -1.77924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000008 0.001474 0.000395 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.500447e-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 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 14 15 16 16 16 18 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 20 18 23 17 21 27 19 21 22 24 25 27 28 1.3907 1.4254 1.4054 1.4923 1.0344 1.0299 1.5151 1.5319 0.9813 1.8042 0.9656 0.9876 0.9823 1.7707 0.9857 0.9791 1.8088 1.8255 1.8476 0.965 1.8305 1.8153 0.9706 0.9793 0.9705 0.9709 0.9655 0.9806 0.9691 -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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 17 17 21 9 9 14 13 13 21 8 8 8 15 15 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 27 21 27 27 14 19 19 21 22 22 15 24 25 24 25 25 27 28 28 109.5154 111.5763 108.6465 108.8496 110.3195 107.9212 115.8246 114.2058 106.5681 100.21 99.7607 105.3821 98.4425 101.2271 104.2433 106.5662 106.2685 100.0473 126.6585 121.781 91.9118 111.9893 104.8982 93.6539 94.4572 99.8076 104.3037 91.5618 107.3989 122.5087 99.8499 126.2771 106.2401 101.3355 95.4669 103.8475 -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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 16 10 12 10 12 16 16 5 5 16 10 12 10 12 16 6 7 8 11 13 14 15 21 27 6 7 8 11 13 14 15 21 12 10 23 26 20 18 23 20 26 12 10 23 26 20 18 23 20 16 8 3 1 7 1 1 1 1 16 8 3 1 7 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.8882 -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 = 0.0 179.1013 166.275 168.2269 167.3214 160.0634 164.1685 168.7257 169.3433 174.8938 178.2097 189.7832 185.4097 187.026 178.1042 168.0874 175.0624 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 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 6 6 6 13 13 13 8 8 17 17 27 27 17 17 17 21 21 21 27 27 27 8 8 17 17 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 21 22 21 22 8 24 25 8 24 25 13 22 13 22 13 22 15 24 25 15 24 25 15 24 25 11 28 11 28 11 58.6296 -176.9761 -61.431 62.9633 179.7629 -55.8428 -43.5113 64.023 85.1603 -167.3053 131.9923 26.2684 5.9406 -99.7833 -133.5911 -28.5934 -33.7566 71.2412 -82.4573 21.8873 176.586 -79.0694 -95.5021 9.1324 6.0361 110.6706 97.2619 -10.1076 -127.2431 -1.3098 -108.6794 134.1852 -0.426 -99.8587 -125.2381 135.3292 100.0435 0.6108 132.1482 -128.1491 -4.5359 -7.3627 92.34 -144.0468 -99.763 -0.0602 123.553 101.1318 4.461 -142.2576 121.0717 -5.2595 -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) -0.0295135709 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.77,-1.4918,.8458;2.1382,-1.677,.971;.3969,-1.613,-.4945;.0727,-2.4249,1.6134;.4355,-.1354,1.3808;1.0389,.6495,1.0533;-.5716,.148,1.2563;.719,1.3606,-2.4049;-3.4996,-2.1958,1.5267;-1.9499,.4857,1.0654;-2.0911,.3742,.092;1.8241,1.7855,.5794;1.1225,2.4368,.3373;-2.4267,-.265,1.4873;2.1596,1.4686,-.2821;-.1798,1.7358,-2.5018;-.2254,2.086,-3.397;-3.0031,-1.7593,2.2265;-2.163,-2.231,2.2451;-.2366,3.3551,-.2474;-.2855,2.887,-1.1042;-.9602,2.9807,.2658;2.3529,.7707,-1.959;2.4218,-.1898,-1.9264;3.102,1.0621,-2.4902;-2.1939,.1053,-1.5904;-1.4843,.6684,-1.9623;-1.8472,-.7894,-1.6619; 0.000000 1.386322 0.000000 1.396533 2.276803 0.000000 1.395023 2.288713 2.281945 0.000000 1.495975 2.333214 2.387819 2.329669 0.000000 2.168003 2.574458 2.815434 3.270883 1.042773 0.000000 2.158103 3.279521 2.665449 2.676245 1.053580 1.698933 0.000000 4.325029 4.757965 3.549088 5.558249 4.080459 3.545039 4.067014 0.000000 4.380552 5.688847 4.428078 3.580694 4.444293 5.377547 3.760328 6.775157 0.000000 3.369926 4.625861 3.513567 3.586409 2.484979 2.993275 1.431816 4.464435 3.131319 0.000000 3.498027 4.781978 3.237770 3.851142 2.881759 3.285886 1.927648 3.886418 3.263011 0.989914 0.000000 3.452946 3.498763 3.839337 4.675893 2.502105 1.460070 2.979797 3.210638 6.714987 4.021050 4.190337 0.000000 3.977036 4.284520 4.197585 5.134847 2.859611 1.927277 2.992228 2.973312 6.651372 3.711706 3.826544 0.987463 0.000000 3.483563 4.806065 3.703660 3.305668 2.867057 3.610377 1.914481 5.261866 2.209237 0.984361 1.571031 4.806082 4.606471 0.000000 3.459386 3.386165 3.556551 4.807043 2.882891 1.926265 3.401552 2.567750 6.980516 4.435090 4.405326 0.977375 1.548099 5.212559 0.000000 4.746152 5.392681 3.946731 5.857440 4.353693 3.912043 4.098533 0.978779 6.535135 4.173798 3.497830 3.675891 3.201202 4.996466 3.235937 0.000000 5.638535 6.231116 4.742885 6.748406 5.310290 4.844329 5.052650 1.549960 7.300551 5.044583 4.310965 4.483646 3.985582 5.850614 3.971415 0.962373 0.000000 4.026650 5.292952 4.357166 3.206083 3.895591 4.849305 3.238981 6.711000 0.962761 2.738138 3.152709 6.211301 6.180380 1.763925 6.585297 6.522533 7.357039 0.000000 3.332724 4.519997 3.800031 2.331274 3.448296 4.468752 3.028221 6.544333 1.517859 2.969482 3.380564 5.899530 6.018599 2.123425 6.225723 6.496297 7.363742 0.963627 0.000000 5.069566 5.696190 5.014453 6.079952 3.909750 3.261768 3.557884 3.089706 6.678861 3.590523 3.527075 2.719172 1.741360 4.572815 3.049929 2.776289 3.395754 6.319015 6.413114 0.000000 4.908183 5.568759 4.592127 5.977402 3.978688 3.378666 3.627114 2.242899 6.564123 3.639172 3.317465 2.915191 2.064700 4.608255 2.943827 1.813716 2.429431 6.329848 6.398220 0.977615 0.000000 4.830412 5.638411 4.849934 5.665913 3.591803 3.170353 3.025899 3.546396 5.902097 2.800655 2.846594 3.046198 2.153764 3.765269 3.509971 3.133391 3.841422 5.521311 5.703182 0.962837 1.530017 0.000000 3.935934 3.823974 3.413671 5.307854 3.956289 3.288694 4.390788 1.793443 7.429878 5.267084 4.910530 2.784465 3.092360 5.982840 1.826600 2.764166 3.231942 7.253002 6.861383 4.039133 3.488602 4.561844 0.000000 3.479790 3.269197 2.859435 4.800449 3.858275 3.390492 4.382273 2.352013 7.142248 5.340262 4.975762 3.246260 3.702860 5.930148 2.350038 3.287401 3.788031 7.009936 6.525995 4.738387 4.179888 5.127875 0.963475 0.000000 4.805148 4.517931 4.296161 6.178604 4.850686 4.121047 5.326108 2.403186 8.386401 6.204513 5.840355 3.402761 3.715185 6.938896 2.434916 3.350306 3.597587 8.214597 7.809491 4.629769 4.089777 5.270483 0.963443 1.532222 0.000000 4.155796 5.338972 3.296357 4.669400 3.974896 4.211461 3.276821 3.274800 4.088577 2.693965 1.706816 4.865819 4.488974 3.108631 4.745926 2.746986 3.325997 4.324385 4.491144 4.024434 3.408297 3.638045 4.610020 4.637297 5.456402 0.000000 4.199301 5.218059 3.301295 4.977788 3.938072 3.932050 3.385800 2.351483 4.943591 3.068756 2.162182 4.319065 3.900137 3.695877 4.091672 1.769757 2.377540 5.074157 5.154614 3.422884 2.663767 3.253579 3.838565 3.999385 4.633369 0.979301 0.000000 3.692076 4.858285 2.660256 4.133744 3.859548 4.215657 3.319884 3.429238 3.856935 3.012360 2.118805 5.013185 4.819137 3.244707 4.801748 3.140410 3.729445 4.170916 4.176426 4.665985 4.033066 4.326189 4.490289 4.318942 5.348707 0.962178 1.532040 0.000000 BF3H16O8 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 0 195.8014096 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2.742116 1.770717 4.704540 4.377763 3.189777 4.444705 2.784218 3.435737 4.382741 4.174411 3.892763 3.327495 3.455639 3.920737 3.509317 4.699626 0.000000 4.124535 5.275353 3.196964 4.676540 3.960790 3.971082 3.419216 2.209004 5.287358 3.069923 2.186211 4.298826 3.894240 3.739467 3.954157 1.815285 2.464082 5.142464 4.934629 3.353905 2.620631 3.147826 3.378468 3.197936 4.154990 0.980574 0.000000 2.994954 4.204338 2.007919 3.347291 3.293597 3.615262 2.912200 3.062959 4.378018 2.931603 2.097976 4.398516 4.276108 3.304904 4.073124 3.085401 3.809908 4.265882 3.849532 4.198998 3.682815 3.776296 3.443756 2.843253 4.184695 0.969074 1.534761 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3323,1.2868,-.0664;1.4277,2.6136,.339;.4668,1.1947,-1.1952;2.5886,.7608,-.4133;.7936,.4792,1.067;-.1334,.7669,1.4246;.7337,-.5309,.8748;-2.9048,.0411,-.9472;3.7064,-2.3964,-.6381;.6454,-2.0223,.5365;.2734,-1.9729,-.3769;-1.5536,.9997,1.8985;-1.8593,.0626,1.9056;1.5997,-2.2231,.4188;-1.9628,1.3805,1.0947;-2.99,-.936,-.9778;-3.8147,-1.126,-1.4414;3.3886,-1.9627,.164;3.2808,-1.0302,-.0825;-2.1278,-1.6944,1.5706;-2.5017,-1.5454,.6778;-1.2131,-1.9726,1.404;-2.3002,1.7213,-.6897;-1.3904,1.7573,-1.0268;-2.7518,2.4958,-1.0479;-.4339,-1.4964,-1.9288;-1.3748,-1.3728,-1.6819;-.0725,-.5973,-1.9228; 0.6572561 0.4731648 0.3825257 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.79D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -3.07600678e+00 -7.98907275e-01 -2.93603258e+00 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.002595547 0.007405745 0.003000512 0.011528155 -0.000740736 0.001178131 -0.003435617 0.000823561 -0.008614147 -0.006946481 -0.007035011 0.005336142 -0.000488229 0.001655272 0.000257511 -0.001703875 -0.003918193 0.000971873 0.003748304 -0.001925982 0.000156910 0.002505790 -0.000683252 0.000394574 -0.002975491 -0.001470219 -0.002132256 -0.002642693 0.002529907 0.000653956 -0.000415677 0.000218868 0.000237045 0.002316352 0.002329925 0.000774177 0.000262188 0.000816955 0.000213315 -0.000281461 0.000296906 -0.000024036 0.000768061 -0.000639548 -0.002334208 -0.001551527 0.000576525 0.002081400 -0.000521932 0.001092009 -0.002900937 -0.001324100 0.002022297 0.001808699 0.005272626 -0.001948861 0.000306073 0.001065052 0.002482408 0.000576484 -0.000187829 -0.001678029 -0.002985019 -0.002967826 -0.000711488 0.002339705 -0.001550197 0.001350992 0.001416690 -0.000281296 -0.003648617 0.000641878 0.002057051 0.001436042 -0.001801694 -0.003024799 0.001186219 0.000048507 0.002254869 0.002158079 -0.001327578 0.001116127 -0.003981773 -0.000273708 0.011528155 0.002833578 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.559165836382 -936.559166527593 -0.000000691211 -936.559166519815 0.000000007778 -936.559166539775 -0.000000019960 -936.559166539874 -0.000000000099 -936.559166539887 -0.000000000013 -936.559166540 6 9.334988379819e+02 -4.131719688758e+03 1.305217957690e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT24048.500S Fri May 5 10:40:17 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.974462 -0.440776 -0.422121 -0.431132 -0.959484 0.582958 0.596546 0.412288 0.311943 -0.923017 0.437185 -0.778814 0.409652 0.470465 0.382983 -0.740767 0.347891 -0.616583 0.322965 -0.673317 0.378745 0.313717 -0.662224 0.324555 0.353965 -0.670348 0.405346 0.292915 -0.00000 -24.66017 -24.65779 -24.65218 -19.16710 -19.14336 -19.13397 -19.13382 -19.12985 -19.12945 -19.12322 -19.12151 -6.87607 -1.21391 -1.17092 -1.16855 -1.06751 -1.03536 -1.02795 -1.02213 -1.01852 -1.01418 -1.00727 -1.00004 -0.59934 -0.57914 -0.55900 -0.54933 -0.54610 -0.53834 -0.53691 -0.53334 -0.52817 -0.52476 -0.51399 -0.50291 -0.44775 -0.43655 -0.43370 -0.42548 -0.42225 -0.41631 -0.40926 -0.40813 -0.40161 -0.39878 -0.39017 -0.38180 -0.37836 -0.37528 -0.34139 -0.33795 -0.33257 -0.33068 -0.32723 -0.32207 -0.31963 -0.00490 0.01795 0.02682 0.03420 0.05691 0.06666 0.07836 0.08295 0.09414 0.10538 0.11945 0.12827 0.12938 0.13373 0.13605 0.15089 0.15385 0.16114 0.16441 0.17070 0.17793 0.18130 0.18341 0.18676 0.19880 0.20455 0.20980 0.21498 0.21752 0.22804 0.22927 0.23616 0.23959 0.24601 0.24982 0.25722 0.26026 0.26292 0.26489 0.27149 0.27571 0.27807 0.28057 0.28937 0.29139 0.29504 0.29948 0.30950 0.31321 0.31633 0.32292 0.33092 0.34551 0.36332 0.37388 0.38123 0.40172 0.41774 0.42499 0.43592 0.44700 0.44947 0.46420 0.47832 0.50012 0.50228 0.50948 0.51413 0.52729 0.53260 0.54484 0.56075 0.56445 0.56726 0.57044 0.57872 0.59763 0.60666 0.61084 0.61620 0.62564 0.65505 0.67250 0.68139 0.69310 0.70193 0.71650 0.77620 0.91893 0.93555 0.95118 0.95747 0.96920 0.97705 0.99119 0.99670 0.99831 1.00934 1.01395 1.02893 1.03417 1.04826 1.05402 1.06252 1.06882 1.07553 1.09155 1.09706 1.10934 1.11250 1.12207 1.12775 1.17882 1.20765 1.23615 1.24176 1.26038 1.26693 1.27977 1.29411 1.30286 1.31484 1.32532 1.32953 1.34127 1.34979 1.36231 1.36710 1.37511 1.38705 1.39989 1.40585 1.40837 1.41711 1.41848 1.42830 1.45040 1.45723 1.46799 1.47541 1.49752 1.50811 1.51397 1.53085 1.54429 1.55795 1.57059 1.59238 1.60372 1.61595 1.62896 1.63979 1.64686 1.66664 1.69238 1.69866 1.70752 1.73842 1.74221 1.76804 1.78953 1.79345 1.82233 1.85135 1.86351 1.98834 2.00467 2.01884 2.03663 2.04409 2.06631 2.13556 2.15246 2.18467 2.20815 2.21822 2.22385 2.23191 2.29110 2.29763 2.33641 2.35185 2.36044 2.38807 2.40300 2.41375 2.47629 2.50412 2.54511 2.56137 2.57461 2.66074 2.67500 2.68217 2.71228 2.72859 2.74501 2.80304 2.81004 2.82786 2.85182 2.85870 2.92216 2.96788 3.07898 3.08459 3.09083 3.10046 3.10142 3.10799 3.11940 3.13257 3.15089 3.15708 3.16061 3.18151 3.18564 3.20110 3.23899 3.28495 3.30577 3.31155 3.32184 3.32739 3.34936 3.36181 3.39127 3.45890 3.60182 3.66344 3.69814 3.70699 3.70998 3.72529 3.74466 3.76803 3.79331 3.79925 3.80895 3.81929 3.83348 3.84394 3.87524 3.89498 3.90104 3.90702 3.92490 3.92595 3.93102 3.94229 3.95186 3.97046 4.00168 4.08180 4.23198 4.25079 4.38466 4.63489 4.65225 4.99292 5.00926 5.01286 5.02579 5.03575 5.04893 5.06598 5.12849 5.36671 5.38663 5.41091 5.42025 5.43659 5.47485 5.48900 5.54612 5.62701 5.63093 5.65732 5.66251 5.68830 5.70085 5.72424 5.75375 6.30751 6.31939 6.35080 6.40261 6.42978 6.44244 6.48852 6.61537 6.64747 14.54445 49.87342 49.90547 49.91299 49.92203 49.93129 49.93543 49.95967 49.99072 66.82673 66.83580 66.85335 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.963486 -0.397391 -0.432256 -0.419527 -0.880110 0.562584 0.586054 0.395340 0.319363 -0.905146 0.398057 -0.755431 0.383618 0.463137 0.373034 -0.750248 0.367250 -0.659082 0.339083 -0.704775 0.373957 0.354162 -0.679350 0.316721 0.373386 -0.668110 0.385059 0.297134 -0.00000 -2.50628856e+00 -7.73122095e-02 -2.45336028e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3703 -0.1965 -6.2358 8.9166 -62.5946 -83.6928 -86.8397 -17.9006 10.0327 -1.1146 15.1144 -5.9838 -9.1306 -17.9006 10.0327 -1.1146 -77.6255 14.0977 -21.4748 -20.8493 -2.7360 -84.1921 6.6424 14.7582 -34.6853 15.7082 -1523.6882 -1177.1428 -727.6903 -81.3623 84.9649 -149.5471 -11.6138 63.7488 -40.5800 -432.1362 -393.5983 -339.0248 88.3398 22.6485 -21.3407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5591665 4.922E-9 1.453E-5 2.6879251,-10.2173508,7.5294257,7.4758844,-12.189361,-6.3948968 C01 [X(B1F3H16O8)] 0.0697793 0.468005 -3.4759946 0.000008968 -0.000022853 -0.000009534 -0.000014242 0.000004648 0.000000264 0.000005546 -0.000006271 0.000009816 -0.000004155 0.000009397 -0.000003418 -0.000037663 -0.000004575 0.000012064 0.000019604 0.000031965 -0.000005601 -0.000005812 -0.000004914 -0.000000752 -0.000007145 -0.000004454 0.000004616 -0.000006017 -0.000002812 -0.000001543 -0.000005538 -0.000014816 -0.000015005 -0.000003826 0.000013971 0.000005512 0.000001417 -0.000013820 0.000017223 -0.000011326 -0.000008387 0.000008863 0.000014894 0.000012788 -0.000002067 -0.000007142 0.000000174 -0.000010203 0.000019795 0.000013778 -0.000008857 0.000003834 -0.000000644 0.000001365 -0.000001953 0.000003698 -0.000022488 -0.000008377 -0.000010970 0.000004124 0.000011984 0.000018838 -0.000015510 -0.000005444 0.000008293 0.000010086 0.000003589 -0.000007212 0.000001325 0.000047229 0.000021911 0.000064387 -0.000012443 -0.000016453 -0.000021225 -0.000009548 -0.000013078 -0.000015699 0.000012218 -0.000001752 0.000002295 -0.000005217 -0.000011043 0.000005719 -0.000003232 0.000004594 -0.000015756 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7562,-1.4848,.8017;2.0501,-1.8437,1.1637;.6499,-1.4566,-.6194;-.1922,-2.3888,1.3102;.4578,-.1379,1.3705;1.0906,.6257,1.0765;-.5019,.1917,1.1944;.6634,1.5859,-2.4912;-3.4905,-2.0954,1.8606;-1.9327,.6475,.8914;-2.0035,.3831,-.0574;1.8501,1.835,.5702;1.0812,2.4274,.3983;-2.4339,-.0345,1.3901;2.1229,1.5302,-.3193;-.218,2.0122,-2.5562;-.2607,2.4244,-3.4277;-2.7955,-1.5809,2.2904;-1.9663,-2.0059,2.0189;-.5391,3.1198,-.0101;-.5124,2.8296,-.945;-1.1117,2.4693,.4266;2.0926,.6353,-1.9355;1.7681,-.2307,-1.6397;2.8519,.4589,-2.5051;-1.7397,-.1645,-1.7206;-1.2814,.6108,-2.1084;-1.0192,-.7752,-1.5035; Gaussian 16 GINC-CIBELES2-093 LAMSABHI Optimization 8h2O-BF3/ CONF25 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7562,-1.4848,.8017;2.0501,-1.8437,1.1637;.6499,-1.4566,-.6194;-.1922,-2.3888,1.3102;.4578,-.1379,1.3705;1.0906,.6257,1.0765;-.5019,.1917,1.1944;.6634,1.5859,-2.4912;-3.4905,-2.0954,1.8606;-1.9327,.6475,.8914;-2.0035,.3831,-.0574;1.8501,1.835,.5702;1.0812,2.4274,.3983;-2.4339,-.0345,1.3901;2.1229,1.5302,-.3193;-.218,2.0122,-2.5562;-.2607,2.4244,-3.4277;-2.7955,-1.5809,2.2904;-1.9663,-2.0059,2.0189;-.5391,3.1198,-.0101;-.5124,2.8296,-.945;-1.1117,2.4693,.4266;2.0926,.6353,-1.9355;1.7681,-.2307,-1.6397;2.8519,.4589,-2.5051;-1.7397,-.1645,-1.7206;-1.2814,.6108,-2.1084;-1.0192,-.7752,-1.5035; Optimization 8h2O-BF3/ CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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/8H2O/8h2O-BF3/water/CONF25/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 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 14 15 16 16 16 18 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 20 18 23 17 21 27 19 21 22 24 25 27 28 1.3907 1.4254 1.4054 1.4923 1.0344 1.0299 1.5151 1.5319 0.9813 1.8042 0.9656 0.9876 0.9823 1.7707 0.9857 0.9791 1.8088 1.8255 1.8476 0.965 1.8305 1.8153 0.9706 0.9793 0.9705 0.9709 0.9655 0.9806 0.9691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 17 17 21 9 9 14 13 13 21 8 8 8 15 15 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 27 21 27 27 14 19 19 21 22 22 15 24 25 24 25 25 27 28 28 109.5154 111.5763 108.6465 108.8496 110.3195 107.9212 115.8246 114.2058 106.5681 100.21 99.7607 105.3821 98.4425 101.2271 104.2433 106.5662 106.2685 100.0473 126.6585 121.781 91.9118 111.9893 104.8982 93.6539 94.4572 99.8076 104.3037 91.5618 107.3989 122.5087 99.8499 126.2771 106.2401 101.3355 95.4669 103.8475 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 16 10 12 10 12 16 16 5 5 16 10 12 10 12 16 16 6 7 8 11 13 14 15 21 27 6 7 8 11 13 14 15 21 27 12 10 23 26 20 18 23 20 26 12 10 23 26 20 18 23 20 26 16 8 3 1 7 1 1 1 1 16 8 3 1 7 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.8882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1013 166.275 168.2269 167.3214 160.0634 164.1685 168.7257 169.3433 174.8938 178.2097 189.7832 185.4097 187.026 178.1042 168.0874 175.0624 177.2348 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 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 6 6 6 13 13 13 8 8 17 17 27 27 17 17 17 21 21 21 27 27 27 8 8 17 17 21 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 21 22 21 22 8 24 25 8 24 25 13 22 13 22 13 22 15 24 25 15 24 25 15 24 25 11 28 11 28 11 28 58.6296 -176.9761 -61.431 62.9633 179.7629 -55.8428 -43.5113 64.023 85.1603 -167.3053 131.9923 26.2684 5.9406 -99.7833 -133.5911 -28.5934 -33.7566 71.2412 -82.4573 21.8873 176.586 -79.0694 -95.5021 9.1324 6.0361 110.6706 97.2619 -10.1076 -127.2431 -1.3098 -108.6794 134.1852 -0.426 -99.8587 -125.2381 135.3292 100.0435 0.6108 132.1482 -128.1491 -4.5359 -7.3627 92.34 -144.0468 -99.763 -0.0602 123.553 101.1318 4.461 -142.2576 121.0717 -5.2595 -101.9303 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00083 0.00182 0.00220 0.00227 0.00269 0.00291 0.00322 0.00382 0.00494 0.00530 0.00544 0.00621 0.00715 0.00731 0.00766 0.00821 0.00946 0.00952 0.00969 0.01012 0.01076 0.01137 0.01259 0.01338 0.01363 0.01433 0.01512 0.01580 0.01649 0.01739 0.01988 0.02098 0.02292 0.02355 0.02617 0.02778 0.02787 0.03040 0.03509 0.03984 0.04383 0.04447 0.04910 0.05768 0.06146 0.06386 0.06675 0.07280 0.07701 0.08323 0.08910 0.09279 0.13681 0.14259 0.16780 0.20312 0.20641 0.25804 0.29080 0.30888 0.34019 0.36387 0.39437 0.42410 0.43432 0.44149 0.45240 0.46612 0.46811 0.47462 0.49337 0.49690 0.49975 0.50155 0.50816 0.52640 0.52671 0.52755 Angle between quadratic step and forces= 59.85 degrees. 1 2 3 0.00110508 0.00000423 0.00000000 0.00000508 0.00000308 0.00000308 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 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 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 2.62799 2.69362 2.65582 2.81998 1.95477 1.94629 2.86322 2.89480 1.85435 3.40937 1.82475 1.86624 1.85635 3.34617 1.86276 1.85019 3.41805 3.44978 3.49155 1.82359 3.45915 3.43039 1.83410 1.85056 1.83390 1.83480 1.82445 1.85302 1.83128 1.91140 1.94737 1.89624 1.89978 1.92544 1.88358 2.02152 1.99327 1.85996 1.74899 1.74115 1.83926 1.71815 1.76675 1.81939 1.85993 1.85473 1.74615 2.21061 2.12548 1.60416 1.95458 1.83082 1.63457 1.64859 1.74197 1.82044 1.59805 1.87446 2.13818 1.74271 2.20395 1.85424 1.76864 1.66621 1.81248 3.03492 3.12591 2.90205 2.93611 2.92031 2.79363 2.86528 2.94482 2.95560 3.05247 3.11035 3.31234 3.23601 3.26422 3.10850 2.93368 3.05541 3.09333 1.02328 -3.08882 -1.07217 1.09892 3.13745 -0.97464 -0.75942 1.11741 1.48633 -2.92003 2.30370 0.45847 0.10368 -1.74155 -2.33160 -0.49905 -0.58916 1.24339 -1.43915 0.38201 3.08201 -1.38002 -1.66683 0.15939 0.10535 1.93157 1.69754 -0.17641 -2.22081 -0.02286 -1.89681 2.34197 -0.00744 -1.74286 -2.18582 2.36194 1.74609 0.01066 2.30642 -2.23662 -0.07917 -0.12850 1.61164 -2.51409 -1.74119 -0.00105 2.15641 1.76508 0.07786 -2.48286 2.11310 -0.09180 -1.77902 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00029 -0.00002 -0.00101 -0.00021 0.00003 0.00066 -0.00001 -0.00005 -0.00002 0.00023 0.00003 -0.00001 -0.00021 -0.00020 -0.00071 -0.00000 0.00021 0.00065 -0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00000 -0.00000 -0.00005 -0.00005 0.00009 0.00000 0.00013 0.00021 0.00001 0.00003 -0.00060 0.00004 0.00015 0.00009 0.00008 0.00001 -0.00025 -0.00035 0.00066 -0.00072 0.00046 0.00174 0.00008 0.00114 0.00029 -0.00064 -0.00008 -0.00041 -0.00253 -0.00477 0.00239 0.00583 -0.00016 -0.00034 0.00055 -0.00003 0.00006 0.00029 0.00104 -0.00036 0.00035 0.00027 -0.00067 -0.00089 -0.00003 0.00013 0.00032 -0.00037 -0.00008 -0.00029 -0.00024 -0.00008 -0.00014 0.00021 -0.00109 -0.00077 -0.00112 -0.00080 -0.00112 -0.00079 -0.00014 -0.00020 0.00034 0.00028 0.00023 0.00010 -0.00018 -0.00031 -0.00055 0.00026 -0.00065 0.00016 0.00024 0.00028 0.00095 0.00099 0.00026 0.00018 0.00044 0.00037 -0.00021 0.00235 -0.00296 -0.00031 0.00225 -0.00306 0.00011 0.00080 -0.00011 0.00058 -0.00019 0.00049 0.00072 0.00311 -0.00368 0.00016 0.00255 -0.00424 -0.00035 0.00204 -0.00475 -0.00070 -0.00121 -0.00146 -0.00197 -0.00051 -0.00102 -0.00001 -0.00002 0.00002 0.00000 0.00029 -0.00002 -0.00101 -0.00021 0.00003 0.00066 -0.00001 -0.00005 -0.00002 0.00023 0.00003 -0.00001 -0.00021 -0.00020 -0.00072 -0.00000 0.00021 0.00065 -0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00000 -0.00000 -0.00005 -0.00005 0.00009 0.00000 0.00013 0.00021 0.00001 0.00003 -0.00060 0.00004 0.00015 0.00009 0.00007 0.00001 -0.00025 -0.00035 0.00066 -0.00072 0.00046 0.00174 0.00008 0.00114 0.00029 -0.00064 -0.00008 -0.00040 -0.00254 -0.00477 0.00238 0.00583 -0.00019 -0.00034 0.00055 -0.00003 0.00006 0.00029 0.00104 -0.00036 0.00035 0.00027 -0.00067 -0.00089 -0.00003 0.00013 0.00032 -0.00037 -0.00008 -0.00029 -0.00024 -0.00008 -0.00014 0.00021 -0.00109 -0.00077 -0.00112 -0.00080 -0.00112 -0.00079 -0.00014 -0.00020 0.00034 0.00028 0.00023 0.00010 -0.00018 -0.00031 -0.00055 0.00026 -0.00065 0.00017 0.00024 0.00028 0.00095 0.00099 0.00026 0.00018 0.00044 0.00037 -0.00021 0.00236 -0.00297 -0.00031 0.00226 -0.00306 0.00011 0.00080 -0.00011 0.00058 -0.00019 0.00049 0.00072 0.00310 -0.00367 0.00016 0.00254 -0.00423 -0.00035 0.00203 -0.00474 -0.00070 -0.00121 -0.00145 -0.00197 -0.00051 -0.00102 2.62798 2.69360 2.65584 2.81999 1.95506 1.94626 2.86221 2.89459 1.85438 3.41003 1.82474 1.86618 1.85633 3.34640 1.86280 1.85018 3.41784 3.44957 3.49084 1.82359 3.45936 3.43104 1.83409 1.85053 1.83391 1.83483 1.82447 1.85298 1.83126 1.91141 1.94737 1.89619 1.89973 1.92553 1.88358 2.02165 1.99347 1.85998 1.74903 1.74055 1.83930 1.71829 1.76684 1.81946 1.85994 1.85448 1.74581 2.21127 2.12476 1.60463 1.95632 1.83090 1.63571 1.64888 1.74134 1.82036 1.59765 1.87192 2.13341 1.74509 2.20978 1.85405 1.76830 1.66676 1.81245 3.03498 3.12619 2.90308 2.93575 2.92066 2.79391 2.86461 2.94393 2.95557 3.05261 3.11067 3.31197 3.23593 3.26393 3.10827 2.93360 3.05527 3.09354 1.02219 -3.08959 -1.07330 1.09811 3.13634 -0.97544 -0.75956 1.11721 1.48667 -2.91974 2.30393 0.45857 0.10350 -1.74186 -2.33216 -0.49879 -0.58981 1.24356 -1.43891 0.38228 3.08296 -1.37903 -1.66657 0.15957 0.10579 1.93193 1.69733 -0.17405 -2.22378 -0.02317 -1.89455 2.33891 -0.00732 -1.74206 -2.18593 2.36252 1.74589 0.01115 2.30714 -2.23352 -0.08284 -0.12835 1.61418 -2.51832 -1.74155 0.00098 2.15166 1.76438 0.07665 -2.48432 2.11113 -0.09230 -1.78004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000008 0.005009 0.001106 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.397778e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 956.4648541041 28 28 28 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) -0.0318639863 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.390674 0.000000 1.425403 2.300032 0.000000 1.405399 2.312268 2.302470 0.000000 1.492272 2.342625 2.394981 2.343650 0.000000 2.154474 2.650682 2.721490 3.284430 1.034417 0.000000 2.132597 3.264455 2.708047 2.601627 1.029932 1.654804 0.000000 4.503472 5.200286 3.572188 5.566029 4.234009 3.719238 4.109166 0.000000 4.419118 5.589945 4.868376 3.356769 4.434073 5.385699 3.821827 7.053034 0.000000 3.432974 4.705629 3.657844 3.524773 2.561417 3.029019 1.531861 4.366107 3.299954 0.000000 3.441406 4.783438 3.277291 3.582553 2.892808 3.304197 1.964232 3.805558 3.468900 0.987571 0.000000 3.503125 3.731627 3.700141 4.749686 2.543943 1.515149 2.936377 3.292825 6.755438 3.977841 4.165599 0.000000 3.946349 4.445922 4.038223 5.064428 2.813255 1.925071 2.852729 3.038426 6.595004 3.534758 3.728494 0.985732 0.000000 3.553326 4.840476 3.945850 3.251779 2.893561 3.599442 1.954947 5.223348 2.363283 0.982338 1.566827 4.745533 4.404550 0.000000 3.494972 3.686084 3.343798 4.834590 2.900117 1.957529 3.312483 2.617347 7.029039 4.323558 4.290857 0.979079 1.550863 5.112201 0.000000 4.945093 5.818047 4.066554 5.858178 4.527581 4.102579 4.178703 0.981279 6.862193 4.085207 3.476434 3.752764 3.254173 4.967117 3.273569 0.000000 5.848429 6.681097 4.876235 6.754181 5.486777 5.034760 5.138732 1.560169 7.669836 4.960652 4.308456 4.559204 4.054527 5.829238 4.017910 0.965004 0.000000 3.852313 4.981852 4.511451 2.896717 3.675937 4.630843 3.099041 6.697508 0.965616 2.769001 3.161804 6.017468 5.888555 1.825544 6.378128 6.560745 7.427269 0.000000 3.027395 4.109648 3.755906 1.948422 3.128263 4.142243 2.766556 6.337016 1.535031 2.883245 3.165470 5.605069 5.618490 2.121425 5.890065 6.335101 7.225129 0.970566 0.000000 4.851751 5.719932 4.767427 5.675219 3.675940 3.171264 3.166348 3.155113 6.277638 2.977762 3.104175 2.774124 1.808752 3.937062 3.115907 2.795084 3.498712 5.699154 5.694454 0.000000 4.824374 5.731686 4.452892 5.693844 3.887026 3.393075 3.396373 2.306520 6.402816 3.186102 2.999361 2.977682 2.122702 4.165070 3.004160 1.830503 2.528094 5.927296 5.854976 0.979274 0.000000 4.389182 5.398323 4.428319 5.022668 3.186180 2.944685 2.479630 3.527776 5.343348 2.051555 2.319806 3.032397 2.193486 2.990890 3.449821 3.147203 3.947404 4.765803 4.826301 0.970460 1.539597 0.000000 3.711173 3.968832 2.861704 4.989912 3.768285 3.174246 4.089506 1.804160 7.282676 4.918793 4.513112 2.788676 3.111451 5.656543 1.847649 2.760451 3.311443 6.831019 6.251989 4.099453 3.547093 4.382979 0.000000 2.925279 3.246584 1.947869 4.147499 3.284385 2.927502 3.655609 2.290265 6.586484 4.568801 4.135815 3.026233 3.419208 5.184051 2.229416 3.132908 3.789772 6.172131 5.521086 4.382306 3.879251 4.455666 0.970935 0.000000 4.370946 4.405120 3.474760 5.650864 4.594415 3.994730 5.000561 2.461572 8.112309 5.870634 5.437929 3.514975 3.929397 6.584442 2.541038 3.440814 3.794996 7.684455 7.053862 4.980340 4.401369 5.324143 0.965460 1.548916 0.000000 3.786103 5.049859 2.931194 4.065394 3.792681 4.056876 3.186788 3.071297 4.429240 2.742116 1.770717 4.704540 4.377763 3.189777 4.444705 2.784218 3.435737 4.382741 4.174411 3.892763 3.327495 3.455639 3.920737 3.509317 4.699626 0.000000 4.124535 5.275353 3.196964 4.676540 3.960790 3.971082 3.419216 2.209004 5.287358 3.069923 2.186211 4.298826 3.894240 3.739467 3.954157 1.815285 2.464082 5.142464 4.934629 3.353905 2.620631 3.147826 3.378468 3.197936 4.154990 0.980574 0.000000 2.994954 4.204338 2.007919 3.347291 3.293597 3.615262 2.912200 3.062959 4.378018 2.931603 2.097976 4.398516 4.276108 3.304904 4.073124 3.085401 3.809908 4.265882 3.849532 4.198998 3.682815 3.776296 3.443756 2.843253 4.184695 0.969074 1.534761 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3323,1.2868,-.0664;1.4277,2.6136,.339;.4668,1.1947,-1.1952;2.5886,.7608,-.4133;.7936,.4792,1.067;-.1334,.7669,1.4246;.7337,-.5309,.8748;-2.9048,.0411,-.9472;3.7064,-2.3964,-.6381;.6454,-2.0223,.5365;.2734,-1.9729,-.3769;-1.5536,.9997,1.8985;-1.8593,.0626,1.9056;1.5997,-2.2231,.4188;-1.9628,1.3805,1.0947;-2.99,-.936,-.9778;-3.8147,-1.126,-1.4414;3.3886,-1.9627,.164;3.2808,-1.0302,-.0825;-2.1278,-1.6944,1.5706;-2.5017,-1.5454,.6778;-1.2131,-1.9726,1.404;-2.3002,1.7213,-.6897;-1.3904,1.7573,-1.0268;-2.7518,2.4958,-1.0479;-.4339,-1.4964,-1.9288;-1.3748,-1.3728,-1.6819;-.0725,-.5973,-1.9228; 0.6572561 0.4731648 0.3825257 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= 360 RedAO= T EigKep= 1.79D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559166539923 -936.559166540 1 9.334988318711e+02 -4.131719681827e+03 1.305217956870e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 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= 880000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.98D+01 1.04D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.02D+00 1.52D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.26D-02 2.31D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.36D-04 1.28D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.64D-07 4.01D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.22D-10 1.20D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.51D-13 3.87D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.53D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.294 -1.944 106.571 -0.045 0.442 99.642 101.920 -2.156 100.734 0.226 0.325 93.638 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7914.100S Fri May 5 10:56:48 2023 -24.66017 -24.65779 -24.65218 -19.16710 -19.14336 -19.13397 -19.13382 -19.12985 -19.12945 -19.12322 -19.12151 -6.87607 -1.21391 -1.17092 -1.16855 -1.06751 -1.03536 -1.02795 -1.02213 -1.01852 -1.01418 -1.00727 -1.00004 -0.59934 -0.57914 -0.55900 -0.54933 -0.54610 -0.53834 -0.53691 -0.53334 -0.52817 -0.52476 -0.51399 -0.50291 -0.44775 -0.43655 -0.43370 -0.42548 -0.42225 -0.41631 -0.40926 -0.40813 -0.40161 -0.39878 -0.39017 -0.38180 -0.37836 -0.37528 -0.34139 -0.33795 -0.33257 -0.33068 -0.32723 -0.32207 -0.31963 -0.00490 0.01795 0.02682 0.03420 0.05691 0.06666 0.07836 0.08295 0.09414 0.10538 0.11945 0.12827 0.12938 0.13373 0.13605 0.15089 0.15385 0.16114 0.16441 0.17070 0.17793 0.18130 0.18341 0.18676 0.19880 0.20455 0.20980 0.21498 0.21752 0.22804 0.22927 0.23616 0.23959 0.24601 0.24982 0.25722 0.26026 0.26292 0.26489 0.27149 0.27571 0.27807 0.28057 0.28937 0.29139 0.29504 0.29948 0.30950 0.31321 0.31633 0.32292 0.33092 0.34551 0.36332 0.37388 0.38123 0.40172 0.41774 0.42499 0.43592 0.44700 0.44947 0.46420 0.47832 0.50012 0.50228 0.50948 0.51413 0.52729 0.53260 0.54484 0.56075 0.56445 0.56726 0.57044 0.57872 0.59763 0.60666 0.61084 0.61620 0.62564 0.65505 0.67250 0.68139 0.69310 0.70193 0.71650 0.77620 0.91893 0.93555 0.95118 0.95747 0.96920 0.97705 0.99119 0.99670 0.99831 1.00934 1.01395 1.02893 1.03417 1.04826 1.05402 1.06252 1.06882 1.07553 1.09155 1.09706 1.10934 1.11250 1.12207 1.12775 1.17882 1.20765 1.23615 1.24176 1.26038 1.26693 1.27977 1.29411 1.30286 1.31484 1.32532 1.32953 1.34127 1.34979 1.36231 1.36710 1.37511 1.38705 1.39989 1.40585 1.40837 1.41711 1.41848 1.42830 1.45040 1.45723 1.46799 1.47541 1.49752 1.50811 1.51397 1.53085 1.54429 1.55795 1.57059 1.59238 1.60372 1.61595 1.62896 1.63979 1.64686 1.66664 1.69238 1.69866 1.70752 1.73842 1.74221 1.76804 1.78953 1.79345 1.82233 1.85135 1.86351 1.98834 2.00467 2.01884 2.03663 2.04409 2.06631 2.13556 2.15246 2.18467 2.20815 2.21822 2.22385 2.23191 2.29110 2.29763 2.33641 2.35185 2.36044 2.38807 2.40300 2.41375 2.47629 2.50412 2.54511 2.56137 2.57461 2.66074 2.67500 2.68217 2.71228 2.72859 2.74501 2.80304 2.81004 2.82786 2.85182 2.85870 2.92216 2.96788 3.07898 3.08459 3.09083 3.10046 3.10142 3.10799 3.11940 3.13257 3.15089 3.15708 3.16061 3.18151 3.18564 3.20110 3.23899 3.28495 3.30577 3.31155 3.32184 3.32739 3.34936 3.36181 3.39127 3.45890 3.60182 3.66344 3.69814 3.70699 3.70998 3.72529 3.74466 3.76803 3.79331 3.79925 3.80895 3.81929 3.83348 3.84394 3.87524 3.89498 3.90104 3.90702 3.92490 3.92595 3.93102 3.94229 3.95186 3.97046 4.00168 4.08180 4.23198 4.25079 4.38466 4.63489 4.65225 4.99292 5.00926 5.01286 5.02579 5.03575 5.04893 5.06598 5.12849 5.36671 5.38663 5.41091 5.42025 5.43659 5.47485 5.48900 5.54612 5.62701 5.63093 5.65732 5.66251 5.68830 5.70085 5.72424 5.75375 6.30751 6.31939 6.35080 6.40261 6.42978 6.44244 6.48852 6.61537 6.64747 14.54445 49.87342 49.90547 49.91299 49.92203 49.93129 49.93543 49.95967 49.99072 66.82673 66.83580 66.85335 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.963485 -0.397390 -0.432256 -0.419527 -0.880110 0.562584 0.586054 0.395340 0.319363 -0.905146 0.398057 -0.755431 0.383618 0.463137 0.373034 -0.750248 0.367250 -0.659082 0.339083 -0.704775 0.373957 0.354162 -0.679350 0.316721 0.373386 -0.668110 0.385059 0.297134 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.963485 -0.397390 -0.432256 -0.419527 0.268528 -0.043951 0.001221 0.012342 -0.000636 0.023344 0.010757 0.014083 0.00000 -2.50628867e+00 -7.73120436e-02 -2.45336009e+00 1.08294059e+02 -1.94403362e+00 1.06570933e+02 -4.50796232e-02 4.42239977e-01 9.96422209e+01 -11.9583 -0.0011 -0.0011 -0.0005 16.4675 23.2605 40.6831 49.0673 53.9561 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.4934 48.8751 53.7242 60.1924 78.2981 84.5693 97.9292 110.8088 119.9968 123.4302 132.2465 137.3042 174.4633 184.2859 197.1063 203.3379 212.7368 218.1741 232.3207 235.6647 247.4666 251.0105 258.6601 269.2326 317.7407 319.2115 352.0855 375.1566 423.4882 454.3293 467.8313 471.5204 473.8702 479.1766 491.3645 510.8351 511.9800 518.0589 546.5736 629.1106 695.8647 715.7779 737.2408 742.8906 762.7617 772.6199 833.1244 847.8253 927.9515 983.4166 1038.1002 1045.7458 1196.8307 1349.4604 1583.3223 1602.0653 1605.0652 1640.0856 1651.6712 1654.2598 1663.4378 1749.3938 2423.9171 2615.1842 3345.7247 3391.8852 3456.9980 3461.5182 3493.1149 3531.5046 3534.2367 3705.0379 3714.5427 3718.1951 3756.3905 3834.0573 3834.9342 3839.2525 8.4041 6.6417 5.9213 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7562,-1.4848,.8017;2.0501,-1.8437,1.1637;.6499,-1.4566,-.6194;-.1922,-2.3888,1.3102;.4578,-.1379,1.3705;1.0906,.6257,1.0765;-.5019,.1917,1.1944;.6634,1.5859,-2.4912;-3.4905,-2.0954,1.8606;-1.9327,.6475,.8914;-2.0035,.3831,-.0574;1.8501,1.835,.5702;1.0812,2.4274,.3983;-2.4339,-.0345,1.3901;2.1229,1.5302,-.3193;-.218,2.0122,-2.5562;-.2607,2.4244,-3.4277;-2.7955,-1.5809,2.2904;-1.9663,-2.0059,2.0189;-.5391,3.1198,-.0101;-.5124,2.8296,-.945;-1.1117,2.4693,.4266;2.0926,.6353,-1.9355;1.7681,-.2307,-1.6397;2.8519,.4589,-2.5051;-1.7397,-.1645,-1.7206;-1.2814,.6108,-2.1084;-1.0192,-.7752,-1.5035; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 372 A 360 A 360 560 372 56 56 956.4648541041 28 28 28 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) -0.0318639863 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.390674 0.000000 1.425403 2.300032 0.000000 1.405399 2.312268 2.302470 0.000000 1.492272 2.342625 2.394981 2.343650 0.000000 2.154474 2.650682 2.721490 3.284430 1.034417 0.000000 2.132597 3.264455 2.708047 2.601627 1.029932 1.654804 0.000000 4.503472 5.200286 3.572188 5.566029 4.234009 3.719238 4.109166 0.000000 4.419118 5.589945 4.868376 3.356769 4.434073 5.385699 3.821827 7.053034 0.000000 3.432974 4.705629 3.657844 3.524773 2.561417 3.029019 1.531861 4.366107 3.299954 0.000000 3.441406 4.783438 3.277291 3.582553 2.892808 3.304197 1.964232 3.805558 3.468900 0.987571 0.000000 3.503125 3.731627 3.700141 4.749686 2.543943 1.515149 2.936377 3.292825 6.755438 3.977841 4.165599 0.000000 3.946349 4.445922 4.038223 5.064428 2.813255 1.925071 2.852729 3.038426 6.595004 3.534758 3.728494 0.985732 0.000000 3.553326 4.840476 3.945850 3.251779 2.893561 3.599442 1.954947 5.223348 2.363283 0.982338 1.566827 4.745533 4.404550 0.000000 3.494972 3.686084 3.343798 4.834590 2.900117 1.957529 3.312483 2.617347 7.029039 4.323558 4.290857 0.979079 1.550863 5.112201 0.000000 4.945093 5.818047 4.066554 5.858178 4.527581 4.102579 4.178703 0.981279 6.862193 4.085207 3.476434 3.752764 3.254173 4.967117 3.273569 0.000000 5.848429 6.681097 4.876235 6.754181 5.486777 5.034760 5.138732 1.560169 7.669836 4.960652 4.308456 4.559204 4.054527 5.829238 4.017910 0.965004 0.000000 3.852313 4.981852 4.511451 2.896717 3.675937 4.630843 3.099041 6.697508 0.965616 2.769001 3.161804 6.017468 5.888555 1.825544 6.378128 6.560745 7.427269 0.000000 3.027395 4.109648 3.755906 1.948422 3.128263 4.142243 2.766556 6.337016 1.535031 2.883245 3.165470 5.605069 5.618490 2.121425 5.890065 6.335101 7.225129 0.970566 0.000000 4.851751 5.719932 4.767427 5.675219 3.675940 3.171264 3.166348 3.155113 6.277638 2.977762 3.104175 2.774124 1.808752 3.937062 3.115907 2.795084 3.498712 5.699154 5.694454 0.000000 4.824374 5.731686 4.452892 5.693844 3.887026 3.393075 3.396373 2.306520 6.402816 3.186102 2.999361 2.977682 2.122702 4.165070 3.004160 1.830503 2.528094 5.927296 5.854976 0.979274 0.000000 4.389182 5.398323 4.428319 5.022668 3.186180 2.944685 2.479630 3.527776 5.343348 2.051555 2.319806 3.032397 2.193486 2.990890 3.449821 3.147203 3.947404 4.765803 4.826301 0.970460 1.539597 0.000000 3.711173 3.968832 2.861704 4.989912 3.768285 3.174246 4.089506 1.804160 7.282676 4.918793 4.513112 2.788676 3.111451 5.656543 1.847649 2.760451 3.311443 6.831019 6.251989 4.099453 3.547093 4.382979 0.000000 2.925279 3.246584 1.947869 4.147499 3.284385 2.927502 3.655609 2.290265 6.586484 4.568801 4.135815 3.026233 3.419208 5.184051 2.229416 3.132908 3.789772 6.172131 5.521086 4.382306 3.879251 4.455666 0.970935 0.000000 4.370946 4.405120 3.474760 5.650864 4.594415 3.994730 5.000561 2.461572 8.112309 5.870634 5.437929 3.514975 3.929397 6.584442 2.541038 3.440814 3.794996 7.684455 7.053862 4.980340 4.401369 5.324143 0.965460 1.548916 0.000000 3.786103 5.049859 2.931194 4.065394 3.792681 4.056876 3.186788 3.071297 4.429240 2.742116 1.770717 4.704540 4.377763 3.189777 4.444705 2.784218 3.435737 4.382741 4.174411 3.892763 3.327495 3.455639 3.920737 3.509317 4.699626 0.000000 4.124535 5.275353 3.196964 4.676540 3.960790 3.971082 3.419216 2.209004 5.287358 3.069923 2.186211 4.298826 3.894240 3.739467 3.954157 1.815285 2.464082 5.142464 4.934629 3.353905 2.620631 3.147826 3.378468 3.197936 4.154990 0.980574 0.000000 2.994954 4.204338 2.007919 3.347291 3.293597 3.615262 2.912200 3.062959 4.378018 2.931603 2.097976 4.398516 4.276108 3.304904 4.073124 3.085401 3.809908 4.265882 3.849532 4.198998 3.682815 3.776296 3.443756 2.843253 4.184695 0.969074 1.534761 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3323,1.2868,-.0664;1.4277,2.6136,.339;.4668,1.1947,-1.1952;2.5886,.7608,-.4133;.7936,.4792,1.067;-.1334,.7669,1.4246;.7337,-.5309,.8748;-2.9048,.0411,-.9472;3.7064,-2.3964,-.6381;.6454,-2.0223,.5365;.2734,-1.9729,-.3769;-1.5536,.9997,1.8985;-1.8593,.0626,1.9056;1.5997,-2.2231,.4188;-1.9628,1.3805,1.0947;-2.99,-.936,-.9778;-3.8147,-1.126,-1.4414;3.3886,-1.9627,.164;3.2808,-1.0302,-.0825;-2.1278,-1.6944,1.5706;-2.5017,-1.5454,.6778;-1.2131,-1.9726,1.404;-2.3002,1.7213,-.6897;-1.3904,1.7573,-1.0268;-2.7518,2.4958,-1.0479;-.4339,-1.4964,-1.9288;-1.3748,-1.3728,-1.6819;-.0725,-.5973,-1.9228; 0.6572561 0.4731648 0.3825257 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= 360 RedAO= T EigKep= 1.79D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559166539909 -936.559166540 1 9.334988410173e+02 -4.131719686377e+03 1.305217952274e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT108.500S Fri May 5 10:57:02 2023 -24.66017 -24.65779 -24.65218 -19.16710 -19.14336 -19.13397 -19.13382 -19.12985 -19.12945 -19.12322 -19.12151 -6.87607 -1.21391 -1.17092 -1.16855 -1.06751 -1.03536 -1.02795 -1.02213 -1.01852 -1.01418 -1.00727 -1.00004 -0.59934 -0.57914 -0.55900 -0.54933 -0.54610 -0.53834 -0.53691 -0.53334 -0.52817 -0.52476 -0.51399 -0.50291 -0.44775 -0.43655 -0.43370 -0.42548 -0.42225 -0.41631 -0.40926 -0.40813 -0.40161 -0.39878 -0.39017 -0.38180 -0.37836 -0.37528 -0.34139 -0.33795 -0.33257 -0.33068 -0.32723 -0.32207 -0.31963 -0.00490 0.01795 0.02682 0.03420 0.05691 0.06666 0.07836 0.08295 0.09414 0.10538 0.11945 0.12827 0.12938 0.13373 0.13605 0.15089 0.15385 0.16114 0.16441 0.17070 0.17793 0.18130 0.18341 0.18676 0.19880 0.20455 0.20980 0.21498 0.21752 0.22804 0.22927 0.23616 0.23959 0.24601 0.24982 0.25722 0.26026 0.26292 0.26489 0.27149 0.27571 0.27807 0.28057 0.28937 0.29139 0.29504 0.29948 0.30950 0.31321 0.31633 0.32292 0.33092 0.34551 0.36332 0.37388 0.38123 0.40172 0.41774 0.42499 0.43592 0.44700 0.44947 0.46420 0.47832 0.50012 0.50228 0.50948 0.51413 0.52729 0.53260 0.54484 0.56075 0.56445 0.56726 0.57044 0.57872 0.59763 0.60666 0.61084 0.61620 0.62564 0.65505 0.67250 0.68139 0.69310 0.70193 0.71650 0.77620 0.91893 0.93555 0.95118 0.95747 0.96920 0.97705 0.99119 0.99670 0.99831 1.00934 1.01395 1.02893 1.03417 1.04826 1.05402 1.06252 1.06882 1.07553 1.09155 1.09706 1.10934 1.11250 1.12207 1.12775 1.17882 1.20765 1.23615 1.24176 1.26038 1.26693 1.27977 1.29411 1.30286 1.31484 1.32532 1.32953 1.34127 1.34979 1.36231 1.36710 1.37511 1.38705 1.39989 1.40585 1.40837 1.41711 1.41848 1.42830 1.45040 1.45723 1.46799 1.47541 1.49752 1.50811 1.51397 1.53085 1.54429 1.55795 1.57059 1.59238 1.60372 1.61595 1.62896 1.63979 1.64686 1.66664 1.69238 1.69866 1.70752 1.73842 1.74221 1.76804 1.78953 1.79345 1.82233 1.85135 1.86351 1.98834 2.00467 2.01884 2.03663 2.04409 2.06631 2.13556 2.15246 2.18467 2.20815 2.21822 2.22385 2.23191 2.29110 2.29763 2.33641 2.35185 2.36044 2.38807 2.40300 2.41375 2.47629 2.50412 2.54511 2.56137 2.57461 2.66074 2.67500 2.68217 2.71228 2.72859 2.74501 2.80304 2.81004 2.82786 2.85182 2.85870 2.92216 2.96788 3.07898 3.08459 3.09083 3.10046 3.10142 3.10799 3.11940 3.13257 3.15089 3.15708 3.16061 3.18151 3.18564 3.20110 3.23899 3.28495 3.30577 3.31155 3.32184 3.32739 3.34936 3.36181 3.39127 3.45890 3.60182 3.66344 3.69814 3.70699 3.70998 3.72529 3.74466 3.76803 3.79331 3.79925 3.80895 3.81929 3.83348 3.84394 3.87524 3.89498 3.90104 3.90702 3.92490 3.92595 3.93102 3.94229 3.95186 3.97046 4.00168 4.08180 4.23198 4.25079 4.38466 4.63489 4.65225 4.99292 5.00926 5.01286 5.02579 5.03575 5.04893 5.06598 5.12849 5.36671 5.38663 5.41091 5.42025 5.43659 5.47485 5.48900 5.54612 5.62701 5.63093 5.65732 5.66251 5.68830 5.70085 5.72424 5.75375 6.30751 6.31939 6.35080 6.40261 6.42978 6.44244 6.48852 6.61537 6.64747 14.54445 49.87342 49.90547 49.91299 49.92203 49.93129 49.93543 49.95967 49.99072 66.82673 66.83580 66.85335 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.963486 -0.397391 -0.432256 -0.419527 -0.880110 0.562583 0.586054 0.395340 0.319363 -0.905146 0.398058 -0.755431 0.383618 0.463137 0.373034 -0.750248 0.367250 -0.659082 0.339083 -0.704775 0.373957 0.354162 -0.679350 0.316721 0.373386 -0.668110 0.385059 0.297134 -0.00000 -6.3703 -0.1965 -6.2358 8.9166 -62.5946 -83.6928 -86.8397 -17.9006 10.0327 -1.1146 15.1144 -5.9838 -9.1306 -17.9006 10.0327 -1.1146 -77.6255 14.0977 -21.4748 -20.8493 -2.7360 -84.1921 6.6424 14.7582 -34.6853 15.7082 -1523.6881 -1177.1427 -727.6903 -81.3623 84.9648 -149.5471 -11.6138 63.7488 -40.5800 -432.1362 -393.5983 -339.0248 88.3399 22.6485 -21.3407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-093 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5591665 RMSD=1.449e-09 Dipole=0.0697793,0.468005,-3.4759946 Quadrupole=2.6879251,-10.2173505,7.5294254,7.4758852,-12.1893605,-6.3948973 PG=C01 [X(B1F3H16O8)] 0 0.7562154437 -1.4848454419 0.8017083218 0 2.0501190438 -1.8436562268 1.1637080212 0 0.6498576512 -1.4566265545 -0.6194414711 0 -0.1921877493 -2.3888126657 1.3101587051 0 0.4577857451 -0.1379052669 1.3705376813 0 1.0905814348 0.6257144398 1.0764732214 0 -0.5019392484 0.1917122268 1.1943564725 0 0.6634497265 1.5858743043 -2.4912129831 0 -3.4905025487 -2.0954291372 1.8605648996 0 -1.9327025409 0.6475189561 0.8914446549 0 -2.0034625926 0.383124688 -0.0574412583 0 1.8501310144 1.835041801 0.5702245977 0 1.0811844599 2.4273596745 0.3983258016 0 -2.4338625771 -0.0345453483 1.390057694 0 2.1229400697 1.5301633428 -0.3192807288 0 -0.2179995858 2.0121704053 -2.5562263456 0 -0.2606719296 2.4243775512 -3.4277172156 0 -2.7955460201 -1.5809131372 2.2903584496 0 -1.9662856032 -2.0059309824 2.0189087705 0 -0.5390933298 3.1197804635 -0.0101329021 0 -0.5123921046 2.8295620251 -0.9450328024 0 -1.1117189209 2.4692703123 0.4265926762 0 2.0925927546 0.6352547903 -1.9354568411 0 1.768075497 -0.2307407896 -1.6397292734 0 2.8518531344 0.4589165672 -2.5051420996 0 -1.7396853212 -0.1645222697 -1.720553274 0 -1.2813593189 0.6107637419 -2.1083599452 0 -1.0192324445 -0.7752071867 -1.5034919109 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7562,-1.4848,.8017;2.0501,-1.8437,1.1637;.6499,-1.4566,-.6194;-.1922,-2.3888,1.3102;.4578,-.1379,1.3705;1.0906,.6257,1.0765;-.5019,.1917,1.1944;.6634,1.5859,-2.4912;-3.4905,-2.0954,1.8606;-1.9327,.6475,.8914;-2.0035,.3831,-.0574;1.8501,1.835,.5702;1.0812,2.4274,.3983;-2.4339,-.0345,1.3901;2.1229,1.5302,-.3193;-.218,2.0122,-2.5562;-.2607,2.4244,-3.4277;-2.7955,-1.5809,2.2904;-1.9663,-2.0059,2.0189;-.5391,3.1198,-.0101;-.5124,2.8296,-.945;-1.1117,2.4693,.4266;2.0926,.6353,-1.9355;1.7681,-.2307,-1.6397;2.8519,.4589,-2.5051;-1.7397,-.1645,-1.7206;-1.2814,.6108,-2.1084;-1.0192,-.7752,-1.5035; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 372 A 360 A 360 560 372 56 56 956.4648541041 28 28 28 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) -0.0318639863 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.390674 0.000000 1.425403 2.300032 0.000000 1.405399 2.312268 2.302470 0.000000 1.492272 2.342625 2.394981 2.343650 0.000000 2.154474 2.650682 2.721490 3.284430 1.034417 0.000000 2.132597 3.264455 2.708047 2.601627 1.029932 1.654804 0.000000 4.503472 5.200286 3.572188 5.566029 4.234009 3.719238 4.109166 0.000000 4.419118 5.589945 4.868376 3.356769 4.434073 5.385699 3.821827 7.053034 0.000000 3.432974 4.705629 3.657844 3.524773 2.561417 3.029019 1.531861 4.366107 3.299954 0.000000 3.441406 4.783438 3.277291 3.582553 2.892808 3.304197 1.964232 3.805558 3.468900 0.987571 0.000000 3.503125 3.731627 3.700141 4.749686 2.543943 1.515149 2.936377 3.292825 6.755438 3.977841 4.165599 0.000000 3.946349 4.445922 4.038223 5.064428 2.813255 1.925071 2.852729 3.038426 6.595004 3.534758 3.728494 0.985732 0.000000 3.553326 4.840476 3.945850 3.251779 2.893561 3.599442 1.954947 5.223348 2.363283 0.982338 1.566827 4.745533 4.404550 0.000000 3.494972 3.686084 3.343798 4.834590 2.900117 1.957529 3.312483 2.617347 7.029039 4.323558 4.290857 0.979079 1.550863 5.112201 0.000000 4.945093 5.818047 4.066554 5.858178 4.527581 4.102579 4.178703 0.981279 6.862193 4.085207 3.476434 3.752764 3.254173 4.967117 3.273569 0.000000 5.848429 6.681097 4.876235 6.754181 5.486777 5.034760 5.138732 1.560169 7.669836 4.960652 4.308456 4.559204 4.054527 5.829238 4.017910 0.965004 0.000000 3.852313 4.981852 4.511451 2.896717 3.675937 4.630843 3.099041 6.697508 0.965616 2.769001 3.161804 6.017468 5.888555 1.825544 6.378128 6.560745 7.427269 0.000000 3.027395 4.109648 3.755906 1.948422 3.128263 4.142243 2.766556 6.337016 1.535031 2.883245 3.165470 5.605069 5.618490 2.121425 5.890065 6.335101 7.225129 0.970566 0.000000 4.851751 5.719932 4.767427 5.675219 3.675940 3.171264 3.166348 3.155113 6.277638 2.977762 3.104175 2.774124 1.808752 3.937062 3.115907 2.795084 3.498712 5.699154 5.694454 0.000000 4.824374 5.731686 4.452892 5.693844 3.887026 3.393075 3.396373 2.306520 6.402816 3.186102 2.999361 2.977682 2.122702 4.165070 3.004160 1.830503 2.528094 5.927296 5.854976 0.979274 0.000000 4.389182 5.398323 4.428319 5.022668 3.186180 2.944685 2.479630 3.527776 5.343348 2.051555 2.319806 3.032397 2.193486 2.990890 3.449821 3.147203 3.947404 4.765803 4.826301 0.970460 1.539597 0.000000 3.711173 3.968832 2.861704 4.989912 3.768285 3.174246 4.089506 1.804160 7.282676 4.918793 4.513112 2.788676 3.111451 5.656543 1.847649 2.760451 3.311443 6.831019 6.251989 4.099453 3.547093 4.382979 0.000000 2.925279 3.246584 1.947869 4.147499 3.284385 2.927502 3.655609 2.290265 6.586484 4.568801 4.135815 3.026233 3.419208 5.184051 2.229416 3.132908 3.789772 6.172131 5.521086 4.382306 3.879251 4.455666 0.970935 0.000000 4.370946 4.405120 3.474760 5.650864 4.594415 3.994730 5.000561 2.461572 8.112309 5.870634 5.437929 3.514975 3.929397 6.584442 2.541038 3.440814 3.794996 7.684455 7.053862 4.980340 4.401369 5.324143 0.965460 1.548916 0.000000 3.786103 5.049859 2.931194 4.065394 3.792681 4.056876 3.186788 3.071297 4.429240 2.742116 1.770717 4.704540 4.377763 3.189777 4.444705 2.784218 3.435737 4.382741 4.174411 3.892763 3.327495 3.455639 3.920737 3.509317 4.699626 0.000000 4.124535 5.275353 3.196964 4.676540 3.960790 3.971082 3.419216 2.209004 5.287358 3.069923 2.186211 4.298826 3.894240 3.739467 3.954157 1.815285 2.464082 5.142464 4.934629 3.353905 2.620631 3.147826 3.378468 3.197936 4.154990 0.980574 0.000000 2.994954 4.204338 2.007919 3.347291 3.293597 3.615262 2.912200 3.062959 4.378018 2.931603 2.097976 4.398516 4.276108 3.304904 4.073124 3.085401 3.809908 4.265882 3.849532 4.198998 3.682815 3.776296 3.443756 2.843253 4.184695 0.969074 1.534761 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3323,1.2868,-.0664;1.4277,2.6136,.339;.4668,1.1947,-1.1952;2.5886,.7608,-.4133;.7936,.4792,1.067;-.1334,.7669,1.4246;.7337,-.5309,.8748;-2.9048,.0411,-.9472;3.7064,-2.3964,-.6381;.6454,-2.0223,.5365;.2734,-1.9729,-.3769;-1.5536,.9997,1.8985;-1.8593,.0626,1.9056;1.5997,-2.2231,.4188;-1.9628,1.3805,1.0947;-2.99,-.936,-.9778;-3.8147,-1.126,-1.4414;3.3886,-1.9627,.164;3.2808,-1.0302,-.0825;-2.1278,-1.6944,1.5706;-2.5017,-1.5454,.6778;-1.2131,-1.9726,1.404;-2.3002,1.7213,-.6897;-1.3904,1.7573,-1.0268;-2.7518,2.4958,-1.0479;-.4339,-1.4964,-1.9288;-1.3748,-1.3728,-1.6819;-.0725,-.5973,-1.9228; 0.6572561 0.4731648 0.3825257 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= 360 RedAO= T EigKep= 1.79D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559166539909 -936.559166540 1 9.334988410173e+02 -4.131719686377e+03 1.305217952274e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.7872 159.21 0.0300 0.000 55 57 0.60089 55 59 -0.10705 56 57 0.32536 -936.272991152 2 Singlet-A 7.8254 158.44 0.0326 0.000 55 57 -0.32309 56 57 0.59787 3 Singlet-A 7.9501 155.95 0.0748 0.000 53 58 0.10203 54 57 0.62895 54 58 0.24703 4 Singlet-A 8.0103 154.78 0.0079 0.000 50 57 -0.10307 53 57 0.64387 53 58 -0.13040 54 58 0.10437 5 Singlet-A 8.1111 152.86 0.1141 0.000 52 57 0.66536 54 58 0.10137 6 Singlet-A 8.1864 151.45 0.0415 0.000 50 57 -0.31057 50 58 0.17354 51 57 0.56418 53 57 -0.12668 7 Singlet-A 8.3052 149.29 0.0732 0.000 50 57 0.56918 51 57 0.33021 51 58 0.13314 8 Singlet-A 8.5918 144.30 0.0031 0.000 54 57 0.10401 54 58 -0.10260 55 58 0.62113 56 58 0.27876 9 Singlet-A 8.6297 143.67 0.0043 0.000 55 58 -0.28222 56 58 0.62888 10 Singlet-A 8.6547 143.26 0.0190 0.000 51 57 0.12501 52 57 -0.10509 53 57 -0.11759 54 57 -0.25180 54 58 0.57850 55 58 0.13073 11 Singlet-A 8.7896 141.06 0.0130 0.000 53 58 -0.10047 56 57 0.14361 56 59 0.60641 56 60 -0.21140 56 61 -0.12784 12 Singlet-A 8.8346 140.34 0.0076 0.000 53 57 0.11991 53 58 0.46189 54 58 -0.10906 55 57 -0.10106 55 59 -0.41705 56 59 0.10994 13 Singlet-A 8.8590 139.95 0.0056 0.000 51 57 0.10251 52 58 0.22955 53 58 0.36082 54 58 -0.13392 55 59 0.50276 14 Singlet-A 8.8917 139.44 0.0150 0.000 51 58 -0.12418 52 57 0.10178 52 58 0.57788 53 57 -0.12378 53 58 -0.19652 53 59 -0.12075 55 59 -0.15277 15 Singlet-A 8.9656 138.29 0.0194 0.000 56 59 0.23787 56 60 0.61201 16 Singlet-A 8.9957 137.83 0.0061 0.000 50 57 -0.14676 51 58 0.63010 52 58 0.15287 17 Singlet-A 9.0344 137.24 0.0121 0.000 53 59 -0.11266 54 59 0.50008 55 60 0.41127 18 Singlet-A 9.0366 137.20 0.0067 0.000 51 58 0.10434 53 59 0.24353 54 59 -0.32283 55 60 0.51620 19 Singlet-A 9.0693 136.71 0.0194 0.000 50 57 0.12880 50 58 0.28970 52 58 0.12041 52 59 -0.18451 53 59 0.42338 53 61 -0.14085 54 59 0.29306 55 60 -0.13987 20 Singlet-A 9.1231 135.90 0.0057 0.000 50 57 0.11601 50 58 0.56133 52 59 0.12352 53 58 0.12484 53 59 -0.30089 PT5622.200S Fri May 5 11:08:46 2023 -24.66017 -24.65779 -24.65218 -19.16710 -19.14336 -19.13397 -19.13382 -19.12985 -19.12945 -19.12322 -19.12151 -6.87607 -1.21391 -1.17092 -1.16855 -1.06751 -1.03536 -1.02795 -1.02213 -1.01852 -1.01418 -1.00727 -1.00004 -0.59934 -0.57914 -0.55900 -0.54933 -0.54610 -0.53834 -0.53691 -0.53334 -0.52817 -0.52476 -0.51399 -0.50291 -0.44775 -0.43655 -0.43370 -0.42548 -0.42225 -0.41631 -0.40926 -0.40813 -0.40161 -0.39878 -0.39017 -0.38180 -0.37836 -0.37528 -0.34139 -0.33795 -0.33257 -0.33068 -0.32723 -0.32207 -0.31963 -0.00490 0.01795 0.02682 0.03420 0.05691 0.06666 0.07836 0.08295 0.09414 0.10538 0.11945 0.12827 0.12938 0.13373 0.13605 0.15089 0.15385 0.16114 0.16441 0.17070 0.17793 0.18130 0.18341 0.18676 0.19880 0.20455 0.20980 0.21498 0.21752 0.22804 0.22927 0.23616 0.23959 0.24601 0.24982 0.25722 0.26026 0.26292 0.26489 0.27149 0.27571 0.27807 0.28057 0.28937 0.29139 0.29504 0.29948 0.30950 0.31321 0.31633 0.32292 0.33092 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66.82673 66.83580 66.85335 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.963486 -0.397391 -0.432256 -0.419527 -0.880110 0.562583 0.586054 0.395340 0.319363 -0.905146 0.398058 -0.755431 0.383618 0.463137 0.373034 -0.750248 0.367250 -0.659082 0.339083 -0.704775 0.373957 0.354162 -0.679350 0.316721 0.373386 -0.668110 0.385059 0.297134 -0.00000 -6.3703 -0.1965 -6.2358 8.9166 -62.5946 -83.6928 -86.8397 -17.9006 10.0327 -1.1146 15.1144 -5.9838 -9.1306 -17.9006 10.0327 -1.1146 -77.6255 14.0977 -21.4748 -20.8493 -2.7360 -84.1921 6.6424 14.7582 -34.6853 15.7082 -1523.6881 -1177.1427 -727.6903 -81.3623 84.9648 -149.5471 -11.6138 63.7488 -40.5800 -432.1362 -393.5983 -339.0248 88.3399 22.6485 -21.3407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-093 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5591665 RMSD=1.449e-09 PG=C01 [X(B1F3H16O8)] 0 0.7562154437 -1.4848454419 0.8017083218 0 2.0501190438 -1.8436562268 1.1637080212 0 0.6498576512 -1.4566265545 -0.6194414711 0 -0.1921877493 -2.3888126657 1.3101587051 0 0.4577857451 -0.1379052669 1.3705376813 0 1.0905814348 0.6257144398 1.0764732214 0 -0.5019392484 0.1917122268 1.1943564725 0 0.6634497265 1.5858743043 -2.4912129831 0 -3.4905025487 -2.0954291372 1.8605648996 0 -1.9327025409 0.6475189561 0.8914446549 0 -2.0034625926 0.383124688 -0.0574412583 0 1.8501310144 1.835041801 0.5702245977 0 1.0811844599 2.4273596745 0.3983258016 0 -2.4338625771 -0.0345453483 1.390057694 0 2.1229400697 1.5301633428 -0.3192807288 0 -0.2179995858 2.0121704053 -2.5562263456 0 -0.2606719296 2.4243775512 -3.4277172156 0 -2.7955460201 -1.5809131372 2.2903584496 0 -1.9662856032 -2.0059309824 2.0189087705 0 -0.5390933298 3.1197804635 -0.0101329021 0 -0.5123921046 2.8295620251 -0.9450328024 0 -1.1117189209 2.4692703123 0.4265926762 0 2.0925927546 0.6352547903 -1.9354568411 0 1.768075497 -0.2307407896 -1.6397292734 0 2.8518531344 0.4589165672 -2.5051420996 0 -1.7396853212 -0.1645222697 -1.720553274 0 -1.2813593189 0.6107637419 -2.1083599452 0 -1.0192324445 -0.7752071867 -1.5034919109 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7562,-1.4848,.8017;2.0501,-1.8437,1.1637;.6499,-1.4566,-.6194;-.1922,-2.3888,1.3102;.4578,-.1379,1.3705;1.0906,.6257,1.0765;-.5019,.1917,1.1944;.6634,1.5859,-2.4912;-3.4905,-2.0954,1.8606;-1.9327,.6475,.8914;-2.0035,.3831,-.0574;1.8501,1.835,.5702;1.0812,2.4274,.3983;-2.4339,-.0345,1.3901;2.1229,1.5302,-.3193;-.218,2.0122,-2.5562;-.2607,2.4244,-3.4277;-2.7955,-1.5809,2.2904;-1.9663,-2.0059,2.0189;-.5391,3.1198,-.0101;-.5124,2.8296,-.945;-1.1117,2.4693,.4266;2.0926,.6353,-1.9355;1.7681,-.2307,-1.6397;2.8519,.4589,-2.5051;-1.7397,-.1645,-1.7206;-1.2814,.6108,-2.1084;-1.0192,-.7752,-1.5035; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 684 A 612 A 612 872 684 56 56 956.4648541041 28 28 28 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) -0.0318639863 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.390674 0.000000 1.425403 2.300032 0.000000 1.405399 2.312268 2.302470 0.000000 1.492272 2.342625 2.394981 2.343650 0.000000 2.154474 2.650682 2.721490 3.284430 1.034417 0.000000 2.132597 3.264455 2.708047 2.601627 1.029932 1.654804 0.000000 4.503472 5.200286 3.572188 5.566029 4.234009 3.719238 4.109166 0.000000 4.419118 5.589945 4.868376 3.356769 4.434073 5.385699 3.821827 7.053034 0.000000 3.432974 4.705629 3.657844 3.524773 2.561417 3.029019 1.531861 4.366107 3.299954 0.000000 3.441406 4.783438 3.277291 3.582553 2.892808 3.304197 1.964232 3.805558 3.468900 0.987571 0.000000 3.503125 3.731627 3.700141 4.749686 2.543943 1.515149 2.936377 3.292825 6.755438 3.977841 4.165599 0.000000 3.946349 4.445922 4.038223 5.064428 2.813255 1.925071 2.852729 3.038426 6.595004 3.534758 3.728494 0.985732 0.000000 3.553326 4.840476 3.945850 3.251779 2.893561 3.599442 1.954947 5.223348 2.363283 0.982338 1.566827 4.745533 4.404550 0.000000 3.494972 3.686084 3.343798 4.834590 2.900117 1.957529 3.312483 2.617347 7.029039 4.323558 4.290857 0.979079 1.550863 5.112201 0.000000 4.945093 5.818047 4.066554 5.858178 4.527581 4.102579 4.178703 0.981279 6.862193 4.085207 3.476434 3.752764 3.254173 4.967117 3.273569 0.000000 5.848429 6.681097 4.876235 6.754181 5.486777 5.034760 5.138732 1.560169 7.669836 4.960652 4.308456 4.559204 4.054527 5.829238 4.017910 0.965004 0.000000 3.852313 4.981852 4.511451 2.896717 3.675937 4.630843 3.099041 6.697508 0.965616 2.769001 3.161804 6.017468 5.888555 1.825544 6.378128 6.560745 7.427269 0.000000 3.027395 4.109648 3.755906 1.948422 3.128263 4.142243 2.766556 6.337016 1.535031 2.883245 3.165470 5.605069 5.618490 2.121425 5.890065 6.335101 7.225129 0.970566 0.000000 4.851751 5.719932 4.767427 5.675219 3.675940 3.171264 3.166348 3.155113 6.277638 2.977762 3.104175 2.774124 1.808752 3.937062 3.115907 2.795084 3.498712 5.699154 5.694454 0.000000 4.824374 5.731686 4.452892 5.693844 3.887026 3.393075 3.396373 2.306520 6.402816 3.186102 2.999361 2.977682 2.122702 4.165070 3.004160 1.830503 2.528094 5.927296 5.854976 0.979274 0.000000 4.389182 5.398323 4.428319 5.022668 3.186180 2.944685 2.479630 3.527776 5.343348 2.051555 2.319806 3.032397 2.193486 2.990890 3.449821 3.147203 3.947404 4.765803 4.826301 0.970460 1.539597 0.000000 3.711173 3.968832 2.861704 4.989912 3.768285 3.174246 4.089506 1.804160 7.282676 4.918793 4.513112 2.788676 3.111451 5.656543 1.847649 2.760451 3.311443 6.831019 6.251989 4.099453 3.547093 4.382979 0.000000 2.925279 3.246584 1.947869 4.147499 3.284385 2.927502 3.655609 2.290265 6.586484 4.568801 4.135815 3.026233 3.419208 5.184051 2.229416 3.132908 3.789772 6.172131 5.521086 4.382306 3.879251 4.455666 0.970935 0.000000 4.370946 4.405120 3.474760 5.650864 4.594415 3.994730 5.000561 2.461572 8.112309 5.870634 5.437929 3.514975 3.929397 6.584442 2.541038 3.440814 3.794996 7.684455 7.053862 4.980340 4.401369 5.324143 0.965460 1.548916 0.000000 3.786103 5.049859 2.931194 4.065394 3.792681 4.056876 3.186788 3.071297 4.429240 2.742116 1.770717 4.704540 4.377763 3.189777 4.444705 2.784218 3.435737 4.382741 4.174411 3.892763 3.327495 3.455639 3.920737 3.509317 4.699626 0.000000 4.124535 5.275353 3.196964 4.676540 3.960790 3.971082 3.419216 2.209004 5.287358 3.069923 2.186211 4.298826 3.894240 3.739467 3.954157 1.815285 2.464082 5.142464 4.934629 3.353905 2.620631 3.147826 3.378468 3.197936 4.154990 0.980574 0.000000 2.994954 4.204338 2.007919 3.347291 3.293597 3.615262 2.912200 3.062959 4.378018 2.931603 2.097976 4.398516 4.276108 3.304904 4.073124 3.085401 3.809908 4.265882 3.849532 4.198998 3.682815 3.776296 3.443756 2.843253 4.184695 0.969074 1.534761 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3323,1.2868,-.0664;1.4277,2.6136,.339;.4668,1.1947,-1.1952;2.5886,.7608,-.4133;.7936,.4792,1.067;-.1334,.7669,1.4246;.7337,-.5309,.8748;-2.9048,.0411,-.9472;3.7064,-2.3964,-.6381;.6454,-2.0223,.5365;.2734,-1.9729,-.3769;-1.5536,.9997,1.8985;-1.8593,.0626,1.9056;1.5997,-2.2231,.4188;-1.9628,1.3805,1.0947;-2.99,-.936,-.9778;-3.8147,-1.126,-1.4414;3.3886,-1.9627,.164;3.2808,-1.0302,-.0825;-2.1278,-1.6944,1.5706;-2.5017,-1.5454,.6778;-1.2131,-1.9726,1.404;-2.3002,1.7213,-.6897;-1.3904,1.7573,-1.0268;-2.7518,2.4958,-1.0479;-.4339,-1.4964,-1.9288;-1.3748,-1.3728,-1.6819;-.0725,-.5973,-1.9228; 0.6572561 0.4731648 0.3825257 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= 612 RedAO= T EigKep= 4.64D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.565255002002 -936.602950665233 -0.037695663231 -936.603123628199 -0.000172962966 -936.603279494718 -0.000155866519 -936.603289624685 -0.000010129967 -936.603290496059 -0.000000871374 -936.603290529664 -0.000000033605 -936.603290540208 -0.000000010544 -936.603290540250 -0.000000000042 -936.603290540227 0.000000000024 -936.603290540 10 9.333788536971e+02 -4.132052641038e+03 1.305626770255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2692.500S Fri May 5 11:14:23 2023 -24.65808 -24.65571 -24.65014 -19.16464 -19.14307 -19.13374 -19.13352 -19.12923 -19.12905 -19.12300 -19.12140 -6.86550 -1.20994 -1.16776 -1.16523 -1.06497 -1.03441 -1.02669 -1.02110 -1.01724 -1.01295 -1.00605 -0.99879 -0.59572 -0.57667 -0.55730 -0.54759 -0.54481 -0.53677 -0.53516 -0.53204 -0.52681 -0.52323 -0.51111 -0.50009 -0.44725 -0.43564 -0.43251 -0.42464 -0.42171 -0.41579 -0.40901 -0.40768 -0.40140 -0.39829 -0.38971 -0.38104 -0.37824 -0.37475 -0.34145 -0.33780 -0.33257 -0.33084 -0.32733 -0.32222 -0.31986 -0.00555 0.01723 0.02619 0.03338 0.05549 0.06478 0.07678 0.08125 0.09207 0.10381 0.11807 0.12599 0.12721 0.13086 0.13411 0.14726 0.15021 0.15854 0.16100 0.16808 0.17380 0.17735 0.18074 0.18316 0.19482 0.20031 0.20565 0.20969 0.21212 0.22264 0.22648 0.23166 0.23449 0.23790 0.23978 0.24986 0.25449 0.25752 0.26079 0.26589 0.26891 0.27226 0.27505 0.27967 0.28276 0.28586 0.29140 0.29591 0.30349 0.30763 0.31124 0.31863 0.33158 0.35039 0.35851 0.37365 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1.43000 1.43896 1.44719 1.46282 1.48071 1.48438 1.49043 1.49500 1.50446 1.50873 1.52300 1.53186 1.53564 1.54187 1.55775 1.56279 1.57257 1.58872 1.60484 1.60562 1.64146 1.64923 1.65972 1.67260 1.68029 1.68888 1.70447 1.70689 1.72696 1.72993 1.75547 1.78804 1.79409 1.83355 1.83598 1.85635 1.88313 1.89503 1.90671 1.93784 1.95585 1.99684 2.01881 2.02888 2.03165 2.05351 2.07063 2.08949 2.10972 2.13008 2.14083 2.16762 2.18352 2.19621 2.21931 2.24007 2.26554 2.28348 2.29325 2.30120 2.32467 2.33529 2.42317 2.43504 2.54283 2.56481 2.62256 2.66212 2.68667 2.72098 2.73705 2.74578 2.76116 2.76954 2.77334 2.78003 2.81058 2.81634 2.84276 2.84539 2.88527 2.94164 2.96609 2.98245 3.00644 3.03287 3.09955 3.10731 3.14680 3.16627 3.17579 3.19155 3.21441 3.23590 3.26372 3.26979 3.29328 3.29752 3.31078 3.31716 3.32597 3.34344 3.34758 3.36665 3.38132 3.39366 3.40400 3.41229 3.42120 3.44284 3.44872 3.45562 3.46731 3.47774 3.48703 3.49678 3.50639 3.51570 3.52608 3.53240 3.53437 3.54819 3.56607 3.58478 3.59371 3.62730 3.63382 3.68344 3.71994 3.72739 3.76195 3.85041 3.86092 3.91514 3.92534 3.94140 3.95614 4.01950 4.03713 4.05149 4.07382 4.09485 4.11221 4.11456 4.13596 4.15455 4.16252 4.19168 4.21452 4.21905 4.25709 4.26571 4.27589 4.29685 4.31127 4.34089 4.35007 4.36722 4.37514 4.38773 4.42457 4.44487 4.61309 4.62092 4.63858 4.65602 4.65932 4.67636 4.69688 4.71006 4.71794 4.72281 4.72415 4.74113 4.74283 4.75822 4.76643 4.78080 4.79480 4.80246 4.82893 4.83080 4.86245 4.88174 4.89029 4.89450 4.92471 4.93310 4.93736 4.96851 4.99543 4.99915 5.01610 5.02237 5.03923 5.05275 5.05793 5.08183 5.10100 5.12140 5.13863 5.16981 5.18634 5.19142 5.20123 5.20932 5.24069 5.24525 5.25904 5.27509 5.27605 5.28844 5.29085 5.31011 5.31535 5.32370 5.32817 5.34105 5.35818 5.36356 5.37387 5.37948 5.38465 5.41144 5.41584 5.42785 5.43747 5.45041 5.45156 5.46667 5.47585 5.48382 5.49779 5.51942 5.53238 5.56433 5.56917 5.57945 5.60152 5.60827 5.61165 5.62130 5.62567 5.65885 5.67504 5.68413 5.69244 5.71292 5.72612 5.75125 5.76628 5.77455 5.78874 5.79925 5.80691 5.82597 5.84938 5.86467 5.90621 5.93634 5.97488 6.09052 6.40279 6.44845 6.47537 6.52433 6.57829 6.58390 6.63729 6.64412 6.64616 6.66019 6.67235 6.72053 6.72502 6.74050 6.75465 6.78758 6.85723 6.90460 6.91016 6.93568 6.96073 6.96964 6.97678 6.98639 6.99261 7.02025 7.02958 7.03829 7.04265 7.05200 7.07710 7.08946 7.09883 7.13307 7.14041 7.17245 7.17781 7.22135 7.34721 7.37003 7.38961 7.43519 7.45564 7.64981 8.03173 8.04758 14.35792 14.36288 14.36774 14.37533 14.37860 14.38259 14.39072 14.40707 14.40959 14.42269 14.42601 14.43319 14.43799 14.44737 14.45331 14.46061 14.46471 14.46750 14.47851 14.49218 14.49670 14.50033 14.51691 14.58831 14.66890 14.66992 14.68182 14.69820 14.70588 14.71347 14.71956 14.76978 14.95171 15.05916 15.06750 15.07341 15.07754 15.08547 15.09137 15.10284 16.00656 19.33507 19.34791 19.35521 19.36745 19.37878 19.38407 19.39707 19.40621 19.44624 19.48550 19.50861 19.56337 19.58251 19.61805 19.63064 49.99897 50.01966 50.05017 50.05454 50.07253 50.08983 50.09306 50.12121 66.98437 67.07097 67.07573 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.261161 -0.475994 -0.446757 -0.482431 -1.134342 0.682612 0.674386 0.421781 0.290083 -0.941904 0.448077 -0.857389 0.424179 0.461579 0.379071 -0.728567 0.325766 -0.699440 0.399349 -0.741435 0.399608 0.333715 -0.657998 0.347217 0.331583 -0.754328 0.418256 0.322160 -0.00000 -6.3403 -0.3476 -5.8953 8.6646 -62.1759 -82.6532 -85.6603 -17.6733 9.8023 -1.1359 14.6539 -5.8234 -8.8305 -17.6733 9.8023 -1.1359 -77.3564 12.6190 -19.6688 -20.5130 -3.7430 -81.1452 6.1455 13.7082 -33.6101 14.9089 -1520.2179 -1170.4493 -719.2421 -80.3211 86.0899 -149.2852 -11.6695 59.4045 -38.6159 -426.1394 -389.8823 -333.2647 84.1019 22.6770 -20.3989 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-093 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF25water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6032905 RMSD=2.296e-09 Dipole=0.0449385,0.5582535,-3.3626094 Quadrupole=2.6968364,-10.0655064,7.36867,7.3498287,-11.9839837,-6.137564 PG=C01 [X(B1F3H16O8)] 0 0.7562154437 -1.4848454419 0.8017083218 0 2.0501190438 -1.8436562268 1.1637080212 0 0.6498576512 -1.4566265545 -0.6194414711 0 -0.1921877493 -2.3888126657 1.3101587051 0 0.4577857451 -0.1379052669 1.3705376813 0 1.0905814348 0.6257144398 1.0764732214 0 -0.5019392484 0.1917122268 1.1943564725 0 0.6634497265 1.5858743043 -2.4912129831 0 -3.4905025487 -2.0954291372 1.8605648996 0 -1.9327025409 0.6475189561 0.8914446549 0 -2.0034625926 0.383124688 -0.0574412583 0 1.8501310144 1.835041801 0.5702245977 0 1.0811844599 2.4273596745 0.3983258016 0 -2.4338625771 -0.0345453483 1.390057694 0 2.1229400697 1.5301633428 -0.3192807288 0 -0.2179995858 2.0121704053 -2.5562263456 0 -0.2606719296 2.4243775512 -3.4277172156 0 -2.7955460201 -1.5809131372 2.2903584496 0 -1.9662856032 -2.0059309824 2.0189087705 0 -0.5390933298 3.1197804635 -0.0101329021 0 -0.5123921046 2.8295620251 -0.9450328024 0 -1.1117189209 2.4692703123 0.4265926762 0 2.0925927546 0.6352547903 -1.9354568411 0 1.768075497 -0.2307407896 -1.6397292734 0 2.8518531344 0.4589165672 -2.5051420996 0 -1.7396853212 -0.1645222697 -1.720553274 0 -1.2813593189 0.6107637419 -2.1083599452 0 -1.0192324445 -0.7752071867 -1.5034919109