Gaussian 16 GINC-CIBELES2-074 LAMSABHI Optimization 8h2O-BF3/ CONF6 gas 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 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:.7171,-1.8093,.4876;-.1457,-1.3246,-.507;.1449,-2.8606,1.149;1.9538,-2.0682,-.0532;.9192,-.6935,1.5326;.0664,-.4754,2.0486;1.3273,.1543,1.1806;-1.0199,2.5196,.3283;-1.9513,-.6869,-1.2647;1.8366,1.5142,.5308;2.4843,2.0232,1.0233;-1.2902,-.1888,2.6777;-1.7477,-1.0313,2.7424;1.0485,2.1147,.3427;-1.8009,.3668,2.0455;-.2355,2.9043,-.1002;-.3315,2.6724,-1.0409;-2.423,.1284,-1.4686;-1.7839,.637,-2.0046;-2.4474,1.3666,.8087;-3.3009,1.7772,.9625;-2.509,.8792,-.0674;1.9771,.4451,-2.1414;1.9187,-.5018,-1.9792;2.1913,.8196,-1.2726;-.3598,1.6026,-2.5998;-.3462,1.9842,-3.4796;.4978,1.1112,-2.4911; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084023/Gau-31190.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084023/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF6/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF6 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 9 10 10 10 12 12 14 15 16 17 18 18 19 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 25 13 15 16 20 17 26 19 22 26 21 22 24 25 28 27 28 1.403 1.3675 1.3744 1.5421 1.0203 1.0046 1.5226 1.5909 0.9731 0.9637 0.9598 1.0085 1.9648 0.9609 0.9845 1.5711 1.7168 0.9736 1.8909 0.9769 1.592 1.8207 0.9596 1.0045 0.9625 0.9701 1.6596 0.9591 0.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 6 7 7 7 11 11 14 6 6 13 8 8 14 16 9 9 19 15 15 21 24 24 25 10 17 17 17 19 19 27 1 1 1 1 1 1 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 25 14 25 25 13 15 15 14 17 17 26 19 22 22 21 22 22 25 28 28 23 19 27 28 27 28 28 110.5579 109.8496 108.121 114.9576 106.4577 106.5595 112.8207 115.2385 109.6542 117.3753 109.5656 97.4994 107.8904 122.4604 100.395 106.6778 107.6394 106.9187 109.6332 104.5869 103.495 158.87 103.6695 103.8425 105.8271 117.9527 111.648 107.0188 104.013 112.1036 103.339 156.7303 92.4209 122.0697 100.176 121.4642 112.1313 106.5403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 10 12 18 18 23 5 5 10 12 18 18 23 6 7 14 15 19 22 28 6 7 14 15 19 22 28 12 10 16 20 26 20 26 12 10 16 20 26 20 26 8 9 2 2 1 1 2 8 9 2 2 1 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.6954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.1402 173.07 173.3398 168.5472 175.432 180.8113 173.9557 178.7543 183.8854 186.5865 189.36 175.0367 171.6856 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 1 6 6 6 1 1 7 7 7 7 11 11 25 25 7 11 14 6 6 13 13 8 14 16 16 16 9 9 19 19 9 9 9 22 22 22 24 28 24 24 24 25 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 17 17 17 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 25 25 25 20 20 20 20 17 17 26 26 26 20 20 20 20 26 26 26 26 26 26 25 25 26 26 26 26 26 26 6 7 6 7 6 7 11 14 25 11 14 25 13 15 13 15 8 17 8 17 8 17 23 23 23 21 22 21 22 26 26 19 27 28 15 21 15 21 17 27 28 17 27 28 10 10 17 19 27 17 19 27 66.4523 -60.5443 -52.3597 -179.3564 -175.5108 57.4925 -141.3411 95.3084 -7.8828 92.6906 -30.6599 -133.851 35.1135 -78.1063 162.8709 49.6511 13.4458 -96.2865 -117.4415 132.8262 113.4421 3.7098 66.7303 -163.9683 -44.835 -174.4119 59.2162 72.5958 -53.7762 -72.0465 42.7564 65.0716 -164.9125 -47.9253 -6.0614 -138.66 -113.8837 113.5178 -107.8008 122.1817 -7.4984 -2.0352 -132.0527 98.2672 -83.9568 33.2854 114.7761 19.8063 -118.7924 4.2147 -90.7551 130.6462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 956.6181881866 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= 1.57D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 28 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00144 0.00255 0.00340 0.00436 0.00610 0.00677 0.00785 0.00950 0.01298 0.01394 0.01539 0.01822 0.02193 0.02299 0.02557 0.02759 0.03079 0.03239 0.03561 0.03806 0.03961 0.04282 0.04507 0.04772 0.04935 0.05201 0.05555 0.05992 0.06315 0.06554 0.06893 0.07263 0.07407 0.07825 0.08291 0.08346 0.08874 0.09363 0.09586 0.10128 0.10342 0.10735 0.10881 0.11307 0.11985 0.12161 0.12335 0.12808 0.13375 0.13635 0.18319 0.19668 0.22355 0.24748 0.25284 0.26600 0.28928 0.42575 0.43226 0.44898 0.45726 0.46511 0.47924 0.48828 0.49725 0.50626 0.52250 0.52479 0.52780 0.53575 0.54906 0.55409 0.55596 0.55649 0.55882 0.58633 0.69202 -1.52892008e-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 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 2.66923 2.58197 2.63298 2.92621 1.91109 1.88806 2.97128 3.10064 1.84252 1.83347 1.81872 1.89872 3.66470 1.81890 1.86138 3.05474 3.30635 1.84484 3.55397 1.84633 3.05494 3.48873 1.81858 1.89956 1.83184 1.83755 3.16122 1.81796 1.88221 1.94554 1.92356 1.87213 2.00042 1.86892 1.84519 1.98472 2.02939 1.90221 2.08259 1.91062 1.63429 1.88607 2.17344 1.73700 1.98946 1.94983 1.86961 1.98313 1.83787 1.85072 2.79256 1.82214 1.84843 1.91782 2.11113 1.88968 1.87543 1.80399 2.05578 1.84985 2.69575 1.54873 2.19869 1.75861 2.14927 1.88799 1.86849 3.07321 3.07232 2.98975 3.01024 2.94308 3.00298 3.08775 3.12353 3.06498 3.23397 3.28136 3.35099 3.02421 2.95460 0.82213 -1.40881 -1.26823 2.78401 2.87469 0.64374 -2.44511 1.67411 -0.09498 1.60703 -0.55693 -2.32602 0.76088 -1.35382 3.02748 0.91278 0.36927 -1.60270 -1.96528 2.34594 2.02929 0.05732 0.98761 -3.03104 -0.94004 3.09648 0.89667 0.92705 -1.27276 -1.46762 0.63948 1.20618 -2.78573 -0.68335 -0.10075 -2.44954 -2.02529 1.90910 -1.80580 2.16550 -0.06780 0.09504 -2.21685 1.83303 -1.33960 0.83345 1.89621 0.32645 -2.08788 -0.07035 -1.64011 2.22874 -0.00000 -0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00009 -0.00008 0.00005 -0.00002 -0.00007 0.00001 0.00045 0.00010 -0.00003 -0.00005 -0.00001 -0.00005 0.00079 -0.00001 -0.00003 0.00017 0.00020 -0.00002 -0.00002 -0.00001 0.00046 0.00006 -0.00002 -0.00014 -0.00000 -0.00002 -0.00033 -0.00001 0.00002 0.00003 0.00008 -0.00002 -0.00009 0.00006 -0.00005 -0.00010 0.00007 0.00004 0.00000 -0.00018 0.00009 -0.00004 0.00012 -0.00003 0.00012 -0.00034 -0.00011 0.00015 -0.00002 0.00007 -0.00003 0.00007 0.00022 -0.00014 -0.00001 0.00018 0.00007 0.00004 -0.00007 0.00011 -0.00072 -0.00027 0.00017 0.00018 0.00000 -0.00006 -0.00002 -0.00019 0.00033 0.00013 0.00037 0.00016 -0.00044 -0.00014 0.00005 0.00002 0.00001 -0.00031 -0.00025 0.00006 0.00008 -0.00034 -0.00036 -0.00039 -0.00041 -0.00028 -0.00030 -0.00037 -0.00014 -0.00015 -0.00045 -0.00023 -0.00024 -0.00043 -0.00011 -0.00045 -0.00013 0.00032 0.00021 0.00052 0.00041 0.00040 0.00030 -0.00085 -0.00068 -0.00068 0.00004 -0.00018 0.00011 -0.00011 -0.00117 -0.00097 0.00083 0.00068 0.00093 0.00029 0.00014 0.00022 0.00007 -0.00010 -0.00012 0.00004 0.00017 0.00015 0.00032 0.00099 0.00098 -0.00066 -0.00044 -0.00032 -0.00072 -0.00050 -0.00038 -0.00001 -0.00004 0.00006 -0.00003 -0.00002 -0.00003 0.00011 0.00011 -0.00003 -0.00000 0.00002 0.00003 0.00014 0.00001 0.00001 0.00013 0.00004 0.00002 -0.00029 -0.00001 0.00008 -0.00006 0.00001 0.00001 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-0.68218 -0.10033 -2.44934 -2.02510 1.90907 -1.80629 2.16488 -0.06816 0.09474 -2.21728 1.83287 -1.33849 0.83467 1.89554 0.32609 -2.08818 -0.07135 -1.64081 2.22812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.001676 0.000443 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.372103e-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 9 10 10 10 12 12 14 15 16 17 18 18 19 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 25 13 15 16 20 17 26 19 22 26 21 22 24 25 28 27 28 1.4125 1.3663 1.3933 1.5485 1.0113 0.9991 1.5723 1.6408 0.975 0.9702 0.9624 1.0048 1.9393 0.9625 0.985 1.6165 1.7496 0.9762 1.8807 0.977 1.6166 1.8462 0.9624 1.0052 0.9694 0.9724 1.6728 0.962 0.996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 6 7 7 7 11 11 14 6 6 13 8 8 14 16 9 9 19 15 15 21 24 24 25 10 17 17 17 19 19 27 1 1 1 1 1 1 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 25 14 25 25 13 15 15 14 17 17 26 19 22 22 21 22 22 25 28 28 23 19 27 28 27 28 28 111.4715 110.2116 107.2654 114.6157 107.0812 105.7217 113.7163 116.2753 108.9888 119.3239 109.4702 93.6381 108.064 124.5292 99.5229 113.9878 111.7168 107.1205 113.6248 105.3022 106.0387 160.0018 104.4008 105.9072 109.8833 120.9586 108.2707 107.4542 103.361 117.7877 105.9884 154.4553 88.7355 125.9756 100.7611 123.1439 108.1737 107.0568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 10 12 18 18 23 5 5 10 12 18 18 6 7 14 15 19 22 28 6 7 14 15 19 22 12 10 16 20 26 20 26 12 10 16 20 26 20 8 9 2 2 1 1 2 8 9 2 2 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.0311 171.3 172.474 168.6258 172.058 176.915 178.9653 175.6103 185.293 188.0082 191.9976 173.2747 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 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 11 11 25 25 7 11 14 6 6 13 13 8 14 16 16 16 9 9 19 19 9 9 9 22 22 22 24 28 24 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 17 17 17 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 25 25 25 20 20 20 20 17 17 26 26 26 20 20 20 20 26 26 26 26 26 26 25 25 26 26 26 26 26 6 7 6 7 6 7 11 14 25 11 14 25 13 15 13 15 8 17 8 17 8 17 23 23 23 21 22 21 22 26 26 19 27 28 15 21 15 21 17 27 28 17 27 28 10 10 17 19 27 17 19 47.1046 -80.7191 -72.6642 159.5121 164.7075 36.8838 -140.0945 95.9196 -5.442 92.0763 -31.9097 -133.2712 43.595 -77.5682 173.4618 52.2986 21.1575 -91.8282 -112.602 134.4123 116.2697 3.284 56.5858 -173.6659 -53.8601 177.415 51.3757 53.1158 -72.9235 -84.0885 36.6393 69.1092 -159.6104 -39.1529 -5.7723 -140.3485 -116.0407 109.3831 -103.4645 124.0742 -3.8849 5.4454 -127.016 105.025 -76.7533 47.7533 108.6448 18.7045 -119.6266 -4.0309 -93.9713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0304258199 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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3.11764 3.12217 3.14534 3.14706 3.16234 3.17301 3.18063 3.20597 3.23961 3.26513 3.27978 3.28727 3.29485 3.29774 3.31997 3.33397 3.34640 3.43573 3.61465 3.63371 3.64074 3.66976 3.73601 3.75108 3.76732 3.78016 3.78502 3.80722 3.81130 3.81409 3.83458 3.84827 3.87323 3.88185 3.88555 3.90207 3.90603 3.90947 3.91617 3.91984 3.93971 3.97777 4.00107 4.10326 4.27784 4.30120 4.42627 4.66681 4.68050 4.97296 4.98637 4.99701 5.00655 5.01637 5.01983 5.02681 5.08005 5.33252 5.34949 5.38307 5.40146 5.41387 5.44963 5.49586 5.52391 5.63239 5.64525 5.65496 5.65775 5.67404 5.69024 5.70511 5.76870 6.33510 6.34034 6.35933 6.40769 6.43041 6.46062 6.47410 6.62968 6.65667 14.59863 49.86410 49.89439 49.89933 49.90904 49.91450 49.91919 49.94007 49.95721 66.84431 66.84681 66.86431 1-A. 4.9625 1.9533 1.5218 5.5460 -81.4777 -66.6682 -72.2808 -4.0264 -5.0737 -2.8893 -8.0021 6.8074 1.1948 -4.0264 -5.0737 -2.8893 57.7432 57.1315 31.3144 17.6380 2.1058 -14.8312 -6.1692 -31.1567 -13.3074 11.1821 -1565.0093 -1130.0942 -635.4628 -72.7149 -103.3411 55.1163 -31.2033 24.4227 -30.7149 -374.0122 -417.4315 -317.0819 29.4980 6.8436 -22.7046 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:.7287,-1.9147,.4215;-.4322,-1.6249,-.3292;.592,-3.0781,1.1247;1.8563,-1.8593,-.3951;.9034,-.7758,1.4559;.0539,-.5445,1.9536;1.3228,.0665,1.1198;-1.0778,2.5522,.3079;-1.7786,-.6611,-1.1545;1.8589,1.5151,.5665;2.4936,2.0141,1.0902;-1.2904,-.1135,2.6458;-1.8388,-.8519,2.9294;1.0737,2.1124,.3764;-1.8425,.4467,2.0528;-.2631,2.8736,-.1204;-.3642,2.6519,-1.0657;-2.3002,.1158,-1.4109;-1.7075,.6231,-1.9992;-2.5459,1.4622,.8138;-3.417,1.8543,.9306;-2.5616,.9437,-.0472;1.9463,.4205,-2.061;1.9164,-.5212,-1.8329;2.1942,.8468,-1.2229;-.3286,1.6568,-2.6612;-.3234,2.0183,-3.5527;.5217,1.1511,-2.546; 0.000000 1.412493 0.000000 1.366320 2.296696 0.000000 1.393312 2.301375 2.322511 0.000000 1.548484 2.385637 2.346811 2.346988 0.000000 2.163387 2.571887 2.719520 3.239381 1.011304 0.000000 2.183073 2.835549 3.228414 2.507627 0.999117 1.636616 0.000000 4.819689 4.274387 5.929211 5.344536 4.039554 3.684862 3.549774 0.000000 3.215832 1.850070 4.081239 3.901849 3.744322 3.609922 3.914115 3.599225 0.000000 3.614149 3.988824 4.797354 3.508711 2.636718 3.069873 1.640788 3.125187 4.574764 0.000000 4.358706 4.880336 5.435892 4.197138 3.232083 3.639281 2.272708 3.695507 5.517887 0.962427 0.000000 3.502744 3.445554 3.827056 4.711373 2.582105 1.572334 3.031510 3.551980 3.870475 4.110288 4.611493 0.000000 3.743212 3.632472 3.757888 5.071608 3.113942 2.151559 3.756853 4.363368 4.088812 4.985948 5.510644 0.962522 0.000000 4.042149 4.090585 5.266305 4.120949 3.088041 3.253712 2.191056 2.197041 4.262749 1.004757 1.592325 3.961554 4.877277 0.000000 3.853397 3.457535 4.383198 4.999085 3.064368 2.142099 3.321752 2.839400 3.393839 4.129286 4.710122 0.984998 1.566802 3.753510 0.000000 4.919918 4.506535 6.140443 5.193039 4.142872 4.010667 3.454468 0.975022 3.982489 2.611541 3.131073 4.198849 5.065977 1.616500 3.620408 0.000000 4.925438 4.340241 6.208495 5.072553 4.440046 4.416759 3.782456 1.551175 3.603316 2.983024 3.636195 4.720247 5.514731 2.106692 4.095532 0.976248 0.000000 4.081008 2.772983 4.999522 4.712632 4.390454 4.159014 4.419623 3.222470 0.970233 4.813100 5.730613 4.186801 4.470769 4.308568 3.509482 3.663461 3.209183 0.000000 4.270222 3.077074 5.361450 4.629854 4.550915 4.482178 4.384153 3.072566 1.538656 4.483026 5.397139 4.721493 5.146238 3.949246 4.058078 3.268250 2.606148 0.977033 0.000000 4.720231 3.912083 5.527898 5.645615 4.161516 3.476343 4.124152 1.897119 2.995201 4.412065 5.077192 2.723122 3.214193 3.703417 1.749647 2.841856 3.115715 2.611987 3.052840 0.000000 5.625934 4.754011 6.359090 6.584466 5.085106 4.341380 5.069273 2.519173 3.654981 5.299293 5.914909 3.366945 3.716098 4.532050 2.391592 3.477171 3.733735 3.122840 3.608551 0.962351 0.000000 4.383672 3.348398 5.243474 5.243638 4.149956 3.613725 4.149747 2.216931 2.101082 4.499352 5.291045 3.160100 3.550668 3.841953 2.274745 3.002214 2.963742 1.616606 2.154620 1.005205 1.586462 0.000000 3.619141 3.583246 4.921714 2.824972 3.858385 4.541910 3.260614 4.393310 3.983225 2.847654 3.573423 5.737212 6.391421 3.092730 5.592753 3.829516 3.362752 4.306743 3.659956 5.434094 6.306338 4.964912 0.000000 2.904275 2.999182 4.127933 1.965036 3.450729 4.219850 3.068648 4.795243 3.759335 3.147523 3.912305 5.523536 6.073814 3.539415 5.492287 4.382686 3.982244 4.285257 3.803910 5.554393 6.459479 5.038600 0.969368 0.000000 3.532402 3.715617 4.846034 2.850014 3.387502 4.075132 2.618546 3.994688 4.249822 1.939273 2.608238 5.294516 6.032643 2.327024 5.213929 3.370669 3.134969 4.557283 3.984435 5.195674 6.094034 4.899907 0.972392 1.523439 0.000000 4.834875 4.027156 6.131875 4.719246 4.938138 5.127159 4.421784 3.190396 3.121680 3.901628 4.708027 5.676551 6.311028 3.376500 5.096849 2.817913 1.880681 2.797306 1.846155 4.126701 4.741075 3.511059 2.657784 3.235672 3.014761 0.000000 5.689373 4.865699 6.977776 5.454946 5.864926 6.085138 5.324643 3.969707 3.879131 4.688576 5.430658 6.625790 7.249287 4.171123 6.016572 3.537790 2.566733 3.480557 2.505168 4.931009 5.449481 4.295639 3.151124 3.797769 3.624633 0.962025 0.000000 4.271725 3.678304 5.600477 3.933122 4.457966 4.831138 3.905938 3.559010 3.242139 3.407022 4.225552 5.642525 6.290021 3.125574 5.218692 3.076806 2.286596 3.213003 2.355291 4.560190 5.300423 3.974152 1.672843 2.291299 2.154078 0.996022 1.574696 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:-2.084,-.2027,-.3533;-1.1175,.1492,-1.3213;-3.2877,.3909,-.6096;-2.1389,-1.5874,-.2091;-1.5893,.3418,1.0092;-1.2721,1.3014,.9728;-.904,-.2094,1.4833;2.3989,.982,.9617;.5155,.5768,-2.0786;.3339,-1.0035,2.2107;.3162,-1.1315,3.1644;-.6782,2.7549,.8899;-1.2077,3.3646,.3662;1.203,-.5594,1.9721;.2294,2.7565,.5071;2.534,.085,1.3191;2.7512,-.4703,.5461;1.464,.7779,-2.1154;1.9002,-.0651,-1.8836;1.8279,2.4289,-.1244;2.4366,3.1461,-.3273;1.7304,1.872,-.9555;.3974,-2.8118,.0118;-.4744,-2.6201,-.3661;.34,-2.4408,.9088;2.5175,-1.5496,-.9762;3.1664,-2.1579,-1.3427;1.7306,-2.0939,-.6993; 0.6205595 0.4831915 0.3978697 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= 371 371 371 371 371 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= 1.60D-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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 1.95239696e+00 7.68472310e-01 5.98732490e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 0.001789655 0.000085936 0.002743629 -0.006769956 0.005982707 -0.006659427 -0.003080457 -0.004887411 0.005300965 0.007105411 0.000515352 -0.004045673 0.000536223 0.001831513 0.001636884 0.002517994 -0.000883833 -0.002040400 -0.000994816 -0.002963629 0.000267023 -0.002706615 -0.000488041 0.001162084 0.003269967 -0.004198392 0.000685545 0.000982811 -0.001009623 -0.002091924 0.002254495 0.001648815 0.001261290 0.000685065 0.000885928 0.001471324 -0.002056024 -0.002279610 0.001034418 0.000778529 0.000981269 0.000390822 -0.001429241 0.000654792 -0.000437658 0.000582626 0.000950078 0.000673112 -0.000968769 -0.000492745 -0.002837440 -0.002059774 0.001577644 -0.000002834 0.001548378 0.000328070 -0.001598143 0.002606377 0.001450098 0.001543561 -0.002909075 0.001439606 0.000610044 -0.001329481 -0.000508078 -0.001031265 -0.000713517 0.001711050 -0.001164737 0.000022804 -0.004866899 0.001257966 0.001144918 0.000812997 0.003287805 -0.002248087 0.001303302 0.002755846 -0.000086670 0.001227503 -0.003173002 0.001527229 -0.000808397 -0.000999817 0.007105411 0.002403531 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.517595867088 -936.517597450311 -0.000001583223 -936.517597444227 0.000000006084 -936.517597470475 -0.000000026248 -936.517597470726 -0.000000000251 -936.517597470729 -0.000000000003 -936.517597471 6 9.336402148536e+02 -4.122701581500e+03 1.301685130678e+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) PT19463.300S Fri May 5 10:30:27 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 0.903400 -0.426856 -0.342027 -0.358178 -0.850642 0.524652 0.511896 0.350759 0.274373 -0.810192 0.311112 -0.685084 0.280891 0.440589 0.431459 -0.622356 0.335250 -0.559555 0.352618 -0.787253 0.307537 0.421870 -0.553527 0.279923 0.319038 -0.771350 0.310715 0.410938 -0.00000 -24.64953 -24.64938 -24.63558 -19.18278 -19.16440 -19.15955 -19.15875 -19.15265 -19.13912 -19.13578 -19.13438 -6.86983 -1.20552 -1.16402 -1.15791 -1.08297 -1.05496 -1.05437 -1.04335 -1.04070 -1.02646 -1.02278 -1.01692 -0.60560 -0.59794 -0.58046 -0.57835 -0.56971 -0.56784 -0.55560 -0.54886 -0.54367 -0.52780 -0.50792 -0.50002 -0.46882 -0.45832 -0.43947 -0.43584 -0.42455 -0.42311 -0.41577 -0.40522 -0.40347 -0.39618 -0.38928 -0.38290 -0.37157 -0.36887 -0.36214 -0.35752 -0.35362 -0.35038 -0.34025 -0.33326 -0.33275 -0.02285 0.00366 0.01215 0.02516 0.03992 0.05548 0.06335 0.07296 0.08068 0.08736 0.09815 0.11060 0.11307 0.12192 0.12637 0.13256 0.13545 0.14384 0.14890 0.15834 0.16441 0.17203 0.17817 0.18702 0.19398 0.19475 0.19958 0.21108 0.21406 0.21657 0.22566 0.22641 0.22948 0.23267 0.23843 0.24335 0.24828 0.25043 0.25717 0.26308 0.26586 0.27600 0.28035 0.28269 0.28735 0.29439 0.29917 0.30890 0.31221 0.31663 0.32807 0.33914 0.34892 0.35631 0.36427 0.37821 0.38230 0.39566 0.40265 0.41983 0.42653 0.43320 0.44477 0.46080 0.47076 0.48819 0.49981 0.50593 0.50789 0.52905 0.53843 0.54296 0.54510 0.55677 0.56437 0.57019 0.57319 0.58922 0.60139 0.60830 0.62445 0.63351 0.63740 0.64064 0.66297 0.67959 0.68502 0.78081 0.90543 0.92440 0.93642 0.94122 0.94853 0.95657 0.97084 0.99003 1.00039 1.00920 1.01582 1.02058 1.02382 1.03580 1.04506 1.05102 1.05797 1.06726 1.07368 1.07872 1.08252 1.08865 1.11304 1.12092 1.13038 1.17512 1.21519 1.24366 1.25345 1.26588 1.27695 1.29065 1.29523 1.29925 1.30902 1.32047 1.33118 1.34074 1.35536 1.36439 1.37672 1.38667 1.39386 1.39749 1.41029 1.41862 1.42636 1.43728 1.44360 1.44802 1.44967 1.46575 1.48034 1.48307 1.49397 1.51523 1.51716 1.53546 1.53833 1.54981 1.56932 1.58595 1.60451 1.61514 1.64985 1.65946 1.68365 1.69628 1.70915 1.73205 1.74834 1.75939 1.77974 1.79901 1.81141 1.82194 1.84652 1.95520 1.99062 2.00194 2.01181 2.02320 2.03509 2.06875 2.12738 2.14079 2.17607 2.21422 2.22026 2.24196 2.27332 2.29615 2.30764 2.32187 2.33893 2.35937 2.37957 2.38259 2.41251 2.43370 2.49815 2.51369 2.52474 2.54494 2.59525 2.62247 2.65507 2.67405 2.69429 2.70553 2.74438 2.75227 2.78330 2.80633 2.86946 2.88177 3.05282 3.06711 3.07381 3.09848 3.10783 3.11593 3.12095 3.13019 3.13664 3.15578 3.15858 3.17510 3.18711 3.20591 3.21938 3.26500 3.26805 3.28193 3.29133 3.30164 3.32457 3.33371 3.34047 3.43088 3.63773 3.65277 3.65823 3.67511 3.72801 3.73416 3.75365 3.76088 3.78138 3.80255 3.80294 3.81127 3.82402 3.84211 3.86365 3.88530 3.88616 3.90045 3.90520 3.90928 3.90975 3.91212 3.93200 3.97248 3.98928 4.08558 4.26146 4.27286 4.40358 4.65575 4.68648 4.96300 4.98217 4.98906 5.00673 5.01207 5.02065 5.03711 5.06563 5.33793 5.35468 5.38270 5.39549 5.41523 5.45604 5.48068 5.49721 5.62399 5.63888 5.64613 5.65392 5.66331 5.67919 5.71225 5.73108 6.32055 6.34324 6.35479 6.40076 6.42290 6.44976 6.46569 6.63055 6.69983 14.56709 49.85693 49.89060 49.89578 49.90471 49.91363 49.92182 49.93155 49.94760 66.82875 66.84349 66.85555 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 0.970596 -0.444116 -0.304959 -0.415211 -0.860808 0.524826 0.528724 0.353338 0.301146 -0.797601 0.315040 -0.676227 0.279755 0.430960 0.408631 -0.641419 0.339777 -0.607441 0.355313 -0.771342 0.308911 0.413043 -0.587443 0.301971 0.317551 -0.767284 0.316579 0.407690 -0.00000 1.92207583e+00 8.29616499e-01 6.95465407e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8854 2.1087 1.7677 5.6070 -81.9486 -63.4577 -72.4636 -3.0104 -6.3591 -2.0940 -9.3253 9.1656 0.1597 -3.0104 -6.3591 -2.0940 61.5674 66.2722 38.1908 21.0877 1.6592 -16.6615 -5.4580 -29.8240 -16.9540 7.8951 -1671.2594 -1082.4869 -625.8020 -25.5074 -106.4466 11.5432 -25.6304 25.0496 -30.9116 -339.6924 -411.6508 -314.2788 31.6471 -22.3222 -20.2345 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5175975 7.366E-9 1.966E-5 4.8491083,-9.0834263,4.2343181,3.0258093,-2.1522145,-1.1320894 C01 [X(B1F3H16O8)] -0.9394123 1.9801904 0.2503233 -0.000030422 -0.000039602 0.000043968 0.000000510 0.000008835 0.000013746 0.000003707 0.000038826 -0.000019342 0.000036085 -0.000000926 -0.000009551 -0.000014795 0.000010643 -0.000052254 0.000015674 -0.000003090 -0.000000421 -0.000012585 -0.000010695 0.000023363 0.000016982 0.000018923 -0.000009635 -0.000016341 0.000007617 0.000012073 0.000024072 -0.000020324 -0.000002011 0.000005211 0.000016070 0.000001601 -0.000006252 0.000005746 0.000009809 -0.000002493 -0.000003145 0.000007403 -0.000020532 -0.000005660 0.000003420 0.000007603 0.000008059 -0.000000062 -0.000042953 -0.000016032 0.000017883 0.000006344 -0.000006105 -0.000030779 0.000026275 -0.000034266 -0.000026426 -0.000006227 0.000014479 0.000017498 0.000011115 -0.000019934 -0.000005093 0.000000987 -0.000005335 -0.000002573 0.000002222 0.000025253 0.000007848 -0.000026271 -0.000027886 0.000048829 -0.000010370 0.000026701 -0.000025178 0.000039099 0.000019609 -0.000035960 -0.000002067 0.000006831 0.000013886 -0.000000567 -0.000000118 -0.000010324 -0.000004010 -0.000014476 0.000008284 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:.7287,-1.9147,.4215;-.4322,-1.6249,-.3292;.592,-3.0781,1.1247;1.8563,-1.8593,-.3951;.9034,-.7758,1.4559;.0539,-.5445,1.9536;1.3228,.0665,1.1198;-1.0778,2.5522,.3079;-1.7786,-.6611,-1.1545;1.8589,1.5151,.5665;2.4936,2.0141,1.0902;-1.2904,-.1135,2.6458;-1.8388,-.8519,2.9294;1.0737,2.1124,.3764;-1.8425,.4467,2.0528;-.2631,2.8736,-.1204;-.3642,2.6519,-1.0657;-2.3002,.1158,-1.4109;-1.7075,.6231,-1.9992;-2.5459,1.4622,.8138;-3.417,1.8543,.9306;-2.5616,.9437,-.0472;1.9463,.4205,-2.061;1.9164,-.5212,-1.8329;2.1942,.8468,-1.2229;-.3286,1.6568,-2.6612;-.3234,2.0183,-3.5527;.5217,1.1511,-2.546; Gaussian 16 GINC-CIBELES2-074 LAMSABHI Optimization 8h2O-BF3/ CONF6 gas 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:.7287,-1.9147,.4215;-.4322,-1.6249,-.3292;.592,-3.0781,1.1247;1.8563,-1.8593,-.3951;.9034,-.7758,1.4559;.0539,-.5445,1.9536;1.3228,.0665,1.1198;-1.0778,2.5522,.3079;-1.7786,-.6611,-1.1545;1.8589,1.5151,.5665;2.4936,2.0141,1.0902;-1.2904,-.1135,2.6458;-1.8388,-.8519,2.9294;1.0737,2.1124,.3764;-1.8425,.4467,2.0528;-.2631,2.8736,-.1204;-.3642,2.6519,-1.0657;-2.3002,.1158,-1.4109;-1.7075,.6231,-1.9992;-2.5459,1.4622,.8138;-3.417,1.8543,.9306;-2.5616,.9437,-.0472;1.9463,.4205,-2.061;1.9164,-.5212,-1.8329;2.1942,.8468,-1.2229;-.3286,1.6568,-2.6612;-.3234,2.0183,-3.5527;.5217,1.1511,-2.546; Optimization 8h2O-BF3/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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/gas/CONF6/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 9 10 10 10 12 12 14 15 16 17 18 18 19 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 25 13 15 16 20 17 26 19 22 26 21 22 24 25 28 27 28 1.4125 1.3663 1.3933 1.5485 1.0113 0.9991 1.5723 1.6408 0.975 0.9702 0.9624 1.0048 1.9393 0.9625 0.985 1.6165 1.7496 0.9762 1.8807 0.977 1.6166 1.8462 0.9624 1.0052 0.9694 0.9724 1.6728 0.962 0.996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 6 7 7 7 11 11 14 6 6 13 8 8 14 16 9 9 19 15 15 21 24 24 25 10 17 17 17 19 19 27 1 1 1 1 1 1 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 25 14 25 25 13 15 15 14 17 17 26 19 22 22 21 22 22 25 28 28 23 19 27 28 27 28 28 111.4715 110.2116 107.2654 114.6157 107.0812 105.7217 113.7163 116.2753 108.9888 119.3239 109.4702 93.6381 108.064 124.5292 99.5229 113.9878 111.7168 107.1205 113.6248 105.3022 106.0387 160.0018 104.4008 105.9072 109.8833 120.9586 108.2707 107.4542 103.361 117.7877 105.9884 154.4553 88.7355 125.9756 100.7611 123.1439 108.1737 107.0568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 10 12 18 18 23 5 5 10 12 18 18 23 6 7 14 15 19 22 28 6 7 14 15 19 22 28 12 10 16 20 26 20 26 12 10 16 20 26 20 26 8 9 2 2 1 1 2 8 9 2 2 1 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.0818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.0311 171.3 172.474 168.6258 172.058 176.915 178.9653 175.6103 185.293 188.0082 191.9976 173.2747 169.286 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 1 6 6 6 1 1 7 7 7 7 11 11 25 25 7 11 14 6 6 13 13 8 14 16 16 16 9 9 19 19 9 9 9 22 22 22 24 28 24 24 24 25 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 17 17 17 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 25 25 25 20 20 20 20 17 17 26 26 26 20 20 20 20 26 26 26 26 26 26 25 25 26 26 26 26 26 26 6 7 6 7 6 7 11 14 25 11 14 25 13 15 13 15 8 17 8 17 8 17 23 23 23 21 22 21 22 26 26 19 27 28 15 21 15 21 17 27 28 17 27 28 10 10 17 19 27 17 19 27 47.1046 -80.7191 -72.6642 159.5121 164.7075 36.8838 -140.0945 95.9196 -5.442 92.0763 -31.9097 -133.2712 43.595 -77.5682 173.4618 52.2986 21.1575 -91.8282 -112.602 134.4123 116.2697 3.284 56.5858 -173.6659 -53.8601 177.415 51.3757 53.1158 -72.9235 -84.0885 36.6393 69.1092 -159.6104 -39.1529 -5.7723 -140.3485 -116.0407 109.3831 -103.4645 124.0742 -3.8849 5.4454 -127.016 105.025 -76.7533 47.7533 108.6448 18.7045 -119.6266 -4.0309 -93.9713 127.6976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00058 0.00067 0.00095 0.00144 0.00210 0.00258 0.00304 0.00360 0.00422 0.00535 0.00585 0.00646 0.00739 0.00769 0.00856 0.00911 0.01033 0.01153 0.01249 0.01295 0.01347 0.01449 0.01539 0.01615 0.01748 0.01827 0.02017 0.02040 0.02180 0.02332 0.02391 0.02577 0.02676 0.02720 0.02778 0.02863 0.03066 0.03213 0.03556 0.03714 0.04643 0.05047 0.05339 0.05563 0.06121 0.06450 0.06882 0.07511 0.08194 0.08574 0.10176 0.11161 0.12026 0.14066 0.19183 0.21089 0.23616 0.28340 0.32227 0.34159 0.37958 0.38677 0.39820 0.41724 0.41882 0.42339 0.45097 0.46107 0.47497 0.49009 0.49549 0.50457 0.51099 0.53854 0.53892 0.53909 0.54022 0.66187 Angle between quadratic step and forces= 71.58 degrees. 1 2 3 0.00118541 0.00000443 0.00000000 0.00000499 0.00000084 0.00000084 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 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 2.66923 2.58197 2.63298 2.92621 1.91109 1.88806 2.97128 3.10064 1.84252 1.83347 1.81872 1.89872 3.66470 1.81890 1.86138 3.05474 3.30635 1.84484 3.55397 1.84633 3.05494 3.48873 1.81858 1.89956 1.83184 1.83755 3.16122 1.81796 1.88221 1.94554 1.92356 1.87213 2.00042 1.86892 1.84519 1.98472 2.02939 1.90221 2.08259 1.91062 1.63429 1.88607 2.17344 1.73700 1.98946 1.94983 1.86961 1.98313 1.83787 1.85072 2.79256 1.82214 1.84843 1.91782 2.11113 1.88968 1.87543 1.80399 2.05578 1.84985 2.69575 1.54873 2.19869 1.75861 2.14927 1.88799 1.86849 3.07321 3.07232 2.98975 3.01024 2.94308 3.00298 3.08775 3.12353 3.06498 3.23397 3.28136 3.35099 3.02421 2.95460 0.82213 -1.40881 -1.26823 2.78401 2.87469 0.64374 -2.44511 1.67411 -0.09498 1.60703 -0.55693 -2.32602 0.76088 -1.35382 3.02748 0.91278 0.36927 -1.60270 -1.96528 2.34594 2.02929 0.05732 0.98761 -3.03104 -0.94004 3.09648 0.89667 0.92705 -1.27276 -1.46762 0.63948 1.20618 -2.78573 -0.68335 -0.10075 -2.44954 -2.02529 1.90910 -1.80580 2.16550 -0.06780 0.09504 -2.21685 1.83303 -1.33960 0.83345 1.89621 0.32645 -2.08788 -0.07035 -1.64011 2.22874 -0.00000 -0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00014 0.00021 -0.00021 -0.00008 -0.00002 0.00029 -0.00005 -0.00009 -0.00005 0.00003 -0.00000 0.00316 0.00000 0.00002 0.00049 -0.00025 0.00007 -0.00165 -0.00001 0.00030 -0.00036 -0.00000 -0.00004 -0.00002 -0.00012 -0.00071 0.00002 0.00005 0.00005 0.00000 -0.00002 -0.00003 0.00008 -0.00008 0.00043 0.00057 0.00018 0.00014 -0.00135 0.00053 -0.00026 0.00104 -0.00035 0.00050 -0.00057 0.00006 0.00058 0.00014 0.00014 0.00000 0.00010 -0.00065 -0.00071 -0.00023 0.00129 -0.00015 0.00031 -0.00034 0.00130 -0.00411 0.00015 0.00057 -0.00041 -0.00017 -0.00024 -0.00000 -0.00045 -0.00018 0.00082 0.00024 0.00025 0.00023 0.00072 0.00039 -0.00016 -0.00005 0.00006 -0.00066 0.00022 0.00059 0.00088 -0.00033 0.00079 -0.00042 0.00084 -0.00038 -0.00225 -0.00066 -0.00028 -0.00336 -0.00177 -0.00138 0.00155 0.00145 0.00274 0.00264 0.00068 0.00001 0.00195 0.00128 0.00111 0.00044 -0.00311 -0.00174 -0.00179 -0.00086 -0.00183 -0.00132 -0.00229 0.00008 0.00088 -0.00035 -0.00009 -0.00012 0.00097 0.00040 0.00136 0.00078 0.00040 -0.00055 0.00008 -0.00037 -0.00132 -0.00069 0.00283 0.00323 -0.00186 -0.00204 -0.00144 -0.00315 -0.00333 -0.00273 -0.00006 -0.00014 0.00021 -0.00021 -0.00008 -0.00002 0.00029 -0.00005 -0.00009 -0.00005 0.00003 -0.00000 0.00316 0.00000 0.00002 0.00049 -0.00025 0.00007 -0.00165 -0.00001 0.00030 -0.00036 -0.00000 -0.00004 -0.00002 -0.00012 -0.00071 0.00002 0.00005 0.00005 0.00000 -0.00002 -0.00003 0.00008 -0.00008 0.00043 0.00057 0.00018 0.00014 -0.00135 0.00053 -0.00026 0.00104 -0.00035 0.00050 -0.00057 0.00006 0.00058 0.00014 0.00014 0.00000 0.00010 -0.00065 -0.00071 -0.00023 0.00129 -0.00015 0.00031 -0.00034 0.00129 -0.00411 0.00015 0.00057 -0.00041 -0.00017 -0.00024 -0.00000 -0.00045 -0.00018 0.00082 0.00024 0.00025 0.00023 0.00072 0.00039 -0.00016 -0.00004 0.00006 -0.00066 0.00022 0.00059 0.00088 -0.00033 0.00079 -0.00042 0.00084 -0.00038 -0.00225 -0.00066 -0.00028 -0.00336 -0.00177 -0.00138 0.00155 0.00145 0.00274 0.00264 0.00068 0.00001 0.00195 0.00128 0.00111 0.00044 -0.00311 -0.00173 -0.00179 -0.00086 -0.00183 -0.00132 -0.00229 0.00008 0.00088 -0.00035 -0.00009 -0.00012 0.00097 0.00040 0.00136 0.00078 0.00040 -0.00055 0.00008 -0.00037 -0.00132 -0.00069 0.00283 0.00323 -0.00186 -0.00204 -0.00144 -0.00315 -0.00333 -0.00273 2.66916 2.58183 2.63319 2.92600 1.91100 1.88804 2.97157 3.10059 1.84244 1.83343 1.81875 1.89871 3.66786 1.81891 1.86139 3.05523 3.30610 1.84491 3.55232 1.84632 3.05525 3.48836 1.81858 1.89952 1.83182 1.83744 3.16050 1.81798 1.88226 1.94560 1.92356 1.87211 2.00039 1.86900 1.84511 1.98515 2.02996 1.90239 2.08273 1.90927 1.63482 1.88581 2.17448 1.73665 1.98996 1.94926 1.86966 1.98371 1.83801 1.85087 2.79256 1.82224 1.84777 1.91711 2.11089 1.89097 1.87528 1.80430 2.05544 1.85114 2.69165 1.54888 2.19926 1.75821 2.14910 1.88774 1.86849 3.07275 3.07215 2.99057 3.01048 2.94333 3.00321 3.08847 3.12393 3.06482 3.23393 3.28142 3.35033 3.02443 2.95518 0.82301 -1.40914 -1.26744 2.78359 2.87552 0.64337 -2.44736 1.67345 -0.09526 1.60368 -0.55870 -2.32740 0.76243 -1.35237 3.03022 0.91542 0.36995 -1.60269 -1.96333 2.34722 2.03040 0.05775 0.98450 -3.03278 -0.94183 3.09562 0.89484 0.92572 -1.27505 -1.46754 0.64036 1.20583 -2.78582 -0.68347 -0.09978 -2.44915 -2.02393 1.90988 -1.80540 2.16495 -0.06772 0.09467 -2.21817 1.83234 -1.33677 0.83668 1.89435 0.32442 -2.08932 -0.07350 -1.64344 2.22602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.005542 0.001186 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.796700e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 950.8886313141 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) -0.0299928165 0.000000 1.412493 0.000000 1.366320 2.296696 0.000000 1.393312 2.301375 2.322511 0.000000 1.548484 2.385637 2.346811 2.346988 0.000000 2.163387 2.571887 2.719520 3.239381 1.011304 0.000000 2.183073 2.835549 3.228414 2.507627 0.999117 1.636616 0.000000 4.819689 4.274387 5.929211 5.344536 4.039554 3.684862 3.549774 0.000000 3.215832 1.850070 4.081239 3.901849 3.744322 3.609922 3.914115 3.599225 0.000000 3.614149 3.988824 4.797354 3.508711 2.636718 3.069873 1.640788 3.125187 4.574764 0.000000 4.358706 4.880336 5.435892 4.197138 3.232083 3.639281 2.272708 3.695507 5.517887 0.962427 0.000000 3.502744 3.445554 3.827056 4.711373 2.582105 1.572334 3.031510 3.551980 3.870475 4.110288 4.611493 0.000000 3.743212 3.632472 3.757888 5.071608 3.113942 2.151559 3.756853 4.363368 4.088812 4.985948 5.510644 0.962522 0.000000 4.042149 4.090585 5.266305 4.120949 3.088041 3.253712 2.191056 2.197041 4.262749 1.004757 1.592325 3.961554 4.877277 0.000000 3.853397 3.457535 4.383198 4.999085 3.064368 2.142099 3.321752 2.839400 3.393839 4.129286 4.710122 0.984998 1.566802 3.753510 0.000000 4.919918 4.506535 6.140443 5.193039 4.142872 4.010667 3.454468 0.975022 3.982489 2.611541 3.131073 4.198849 5.065977 1.616500 3.620408 0.000000 4.925438 4.340241 6.208495 5.072553 4.440046 4.416759 3.782456 1.551175 3.603316 2.983024 3.636195 4.720247 5.514731 2.106692 4.095532 0.976248 0.000000 4.081008 2.772983 4.999522 4.712632 4.390454 4.159014 4.419623 3.222470 0.970233 4.813100 5.730613 4.186801 4.470769 4.308568 3.509482 3.663461 3.209183 0.000000 4.270222 3.077074 5.361450 4.629854 4.550915 4.482178 4.384153 3.072566 1.538656 4.483026 5.397139 4.721493 5.146238 3.949246 4.058078 3.268250 2.606148 0.977033 0.000000 4.720231 3.912083 5.527898 5.645615 4.161516 3.476343 4.124152 1.897119 2.995201 4.412065 5.077192 2.723122 3.214193 3.703417 1.749647 2.841856 3.115715 2.611987 3.052840 0.000000 5.625934 4.754011 6.359090 6.584466 5.085106 4.341380 5.069273 2.519173 3.654981 5.299293 5.914909 3.366945 3.716098 4.532050 2.391592 3.477171 3.733735 3.122840 3.608551 0.962351 0.000000 4.383672 3.348398 5.243474 5.243638 4.149956 3.613725 4.149747 2.216931 2.101082 4.499352 5.291045 3.160100 3.550668 3.841953 2.274745 3.002214 2.963742 1.616606 2.154620 1.005205 1.586462 0.000000 3.619141 3.583246 4.921714 2.824972 3.858385 4.541910 3.260614 4.393310 3.983225 2.847654 3.573423 5.737212 6.391421 3.092730 5.592753 3.829516 3.362752 4.306743 3.659956 5.434094 6.306338 4.964912 0.000000 2.904275 2.999182 4.127933 1.965036 3.450729 4.219850 3.068648 4.795243 3.759335 3.147523 3.912305 5.523536 6.073814 3.539415 5.492287 4.382686 3.982244 4.285257 3.803910 5.554393 6.459479 5.038600 0.969368 0.000000 3.532402 3.715617 4.846034 2.850014 3.387502 4.075132 2.618546 3.994688 4.249822 1.939273 2.608238 5.294516 6.032643 2.327024 5.213929 3.370669 3.134969 4.557283 3.984435 5.195674 6.094034 4.899907 0.972392 1.523439 0.000000 4.834875 4.027156 6.131875 4.719246 4.938138 5.127159 4.421784 3.190396 3.121680 3.901628 4.708027 5.676551 6.311028 3.376500 5.096849 2.817913 1.880681 2.797306 1.846155 4.126701 4.741075 3.511059 2.657784 3.235672 3.014761 0.000000 5.689373 4.865699 6.977776 5.454946 5.864926 6.085138 5.324643 3.969707 3.879131 4.688576 5.430658 6.625790 7.249287 4.171123 6.016572 3.537790 2.566733 3.480557 2.505168 4.931009 5.449481 4.295639 3.151124 3.797769 3.624633 0.962025 0.000000 4.271725 3.678304 5.600477 3.933122 4.457966 4.831138 3.905938 3.559010 3.242139 3.407022 4.225552 5.642525 6.290021 3.125574 5.218692 3.076806 2.286596 3.213003 2.355291 4.560190 5.300423 3.974152 1.672843 2.291299 2.154078 0.996022 1.574696 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:-2.084,-.2027,-.3533;-1.1175,.1492,-1.3213;-3.2877,.3909,-.6096;-2.1389,-1.5874,-.2091;-1.5893,.3418,1.0092;-1.2721,1.3014,.9728;-.904,-.2094,1.4833;2.3989,.982,.9617;.5155,.5768,-2.0786;.3339,-1.0035,2.2107;.3162,-1.1315,3.1644;-.6782,2.7549,.8899;-1.2077,3.3646,.3662;1.203,-.5594,1.9721;.2294,2.7565,.5071;2.534,.085,1.3191;2.7512,-.4703,.5461;1.464,.7779,-2.1154;1.9002,-.0651,-1.8836;1.8279,2.4289,-.1244;2.4366,3.1461,-.3273;1.7304,1.872,-.9555;.3974,-2.8118,.0118;-.4744,-2.6201,-.3661;.34,-2.4408,.9088;2.5175,-1.5496,-.9762;3.1664,-2.1579,-1.3427;1.7306,-2.0939,-.6993; 0.6205595 0.4831915 0.3978697 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= 1.60D-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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.517597470753 -936.517597471 1 9.336402209151e+02 -4.122701612000e+03 1.301685155117e+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 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.34% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.02D+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= 2.16D+00 1.59D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.32D-02 1.90D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.45D-04 1.15D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.30D-07 4.18D-05. 60 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.55D-10 1.65D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.24D-13 3.86D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.21D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.761 -0.147 87.517 -1.488 -0.276 78.690 101.456 -0.174 101.664 -1.501 -0.982 95.329 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7911S Fri May 5 10:46:57 2023 -24.64953 -24.64938 -24.63558 -19.18278 -19.16440 -19.15955 -19.15875 -19.15265 -19.13912 -19.13578 -19.13438 -6.86983 -1.20552 -1.16402 -1.15791 -1.08297 -1.05496 -1.05437 -1.04335 -1.04070 -1.02646 -1.02278 -1.01692 -0.60560 -0.59794 -0.58046 -0.57835 -0.56971 -0.56784 -0.55560 -0.54886 -0.54367 -0.52780 -0.50792 -0.50002 -0.46882 -0.45832 -0.43947 -0.43584 -0.42455 -0.42311 -0.41577 -0.40522 -0.40347 -0.39618 -0.38928 -0.38290 -0.37157 -0.36887 -0.36214 -0.35752 -0.35362 -0.35038 -0.34025 -0.33326 -0.33275 -0.02285 0.00366 0.01215 0.02516 0.03992 0.05548 0.06335 0.07296 0.08068 0.08736 0.09815 0.11060 0.11307 0.12192 0.12637 0.13256 0.13545 0.14384 0.14890 0.15834 0.16441 0.17203 0.17817 0.18702 0.19398 0.19475 0.19958 0.21108 0.21406 0.21657 0.22566 0.22641 0.22948 0.23267 0.23843 0.24335 0.24828 0.25043 0.25717 0.26308 0.26586 0.27600 0.28035 0.28269 0.28735 0.29439 0.29917 0.30890 0.31221 0.31663 0.32807 0.33914 0.34892 0.35631 0.36427 0.37821 0.38230 0.39566 0.40265 0.41983 0.42653 0.43320 0.44477 0.46080 0.47076 0.48819 0.49981 0.50593 0.50789 0.52905 0.53843 0.54296 0.54510 0.55677 0.56437 0.57019 0.57319 0.58922 0.60139 0.60830 0.62445 0.63351 0.63740 0.64064 0.66297 0.67959 0.68502 0.78081 0.90543 0.92440 0.93642 0.94122 0.94853 0.95657 0.97084 0.99003 1.00039 1.00920 1.01582 1.02058 1.02382 1.03580 1.04506 1.05102 1.05797 1.06726 1.07368 1.07872 1.08252 1.08865 1.11304 1.12092 1.13038 1.17512 1.21519 1.24366 1.25345 1.26588 1.27695 1.29065 1.29523 1.29925 1.30902 1.32047 1.33118 1.34074 1.35536 1.36439 1.37672 1.38667 1.39386 1.39749 1.41029 1.41862 1.42636 1.43728 1.44360 1.44802 1.44967 1.46575 1.48034 1.48307 1.49397 1.51523 1.51716 1.53546 1.53833 1.54981 1.56932 1.58595 1.60451 1.61514 1.64985 1.65946 1.68365 1.69628 1.70915 1.73205 1.74834 1.75939 1.77974 1.79901 1.81141 1.82194 1.84652 1.95520 1.99062 2.00194 2.01181 2.02320 2.03509 2.06875 2.12738 2.14079 2.17607 2.21422 2.22026 2.24196 2.27332 2.29615 2.30764 2.32187 2.33893 2.35937 2.37957 2.38259 2.41251 2.43370 2.49815 2.51369 2.52474 2.54494 2.59525 2.62247 2.65507 2.67405 2.69429 2.70553 2.74438 2.75227 2.78330 2.80633 2.86946 2.88177 3.05282 3.06711 3.07381 3.09848 3.10783 3.11593 3.12095 3.13019 3.13664 3.15578 3.15858 3.17510 3.18711 3.20591 3.21938 3.26500 3.26805 3.28193 3.29133 3.30164 3.32457 3.33371 3.34047 3.43088 3.63773 3.65277 3.65823 3.67511 3.72801 3.73416 3.75365 3.76088 3.78138 3.80255 3.80294 3.81127 3.82402 3.84211 3.86365 3.88530 3.88616 3.90045 3.90520 3.90928 3.90975 3.91212 3.93200 3.97248 3.98928 4.08558 4.26146 4.27286 4.40358 4.65575 4.68648 4.96300 4.98217 4.98906 5.00673 5.01207 5.02065 5.03711 5.06563 5.33793 5.35468 5.38270 5.39549 5.41523 5.45604 5.48068 5.49721 5.62399 5.63888 5.64613 5.65392 5.66331 5.67919 5.71225 5.73108 6.32055 6.34324 6.35479 6.40076 6.42290 6.44976 6.46569 6.63055 6.69983 14.56709 49.85693 49.89060 49.89578 49.90471 49.91363 49.92182 49.93155 49.94760 66.82875 66.84349 66.85555 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 0.970596 -0.444116 -0.304959 -0.415211 -0.860808 0.524826 0.528724 0.353338 0.301146 -0.797601 0.315040 -0.676227 0.279755 0.430960 0.408631 -0.641419 0.339777 -0.607441 0.355312 -0.771342 0.308911 0.413043 -0.587444 0.301971 0.317552 -0.767284 0.316579 0.407690 -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 0.970596 -0.444116 -0.304959 -0.415211 0.192742 -0.051601 0.012158 0.051697 0.049018 -0.049389 0.032079 -0.043015 0.00000 1.92207564e+00 8.29616421e-01 6.95465542e-01 8.67608747e+01 -1.47464135e-01 8.75171914e+01 -1.48753754e+00 -2.76340411e-01 7.86897019e+01 -4.5319 -3.6593 -1.9636 -0.0011 -0.0007 0.0002 26.8146 43.5548 55.2628 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 26.7952 43.5501 55.2620 64.4326 70.2121 74.3986 85.9510 95.6614 109.3057 137.0812 165.8369 182.4406 183.1756 189.4824 214.3761 224.5641 233.4889 266.2198 300.2490 310.4627 319.6681 326.6538 333.0442 343.1913 356.1451 385.5647 394.2887 437.7113 448.2332 482.6431 489.4842 492.9175 504.9945 519.8728 532.1648 556.3167 567.3092 579.3288 644.5018 712.0717 726.4460 728.2935 761.0790 795.7564 852.1234 885.5564 931.9301 1008.9672 1026.3763 1076.4884 1118.0261 1126.6017 1165.0538 1268.8698 1639.9555 1647.0347 1650.7681 1671.1702 1695.4549 1701.2089 1727.3885 1761.4891 2925.9832 3020.6074 3056.9667 3185.0050 3225.3386 3436.0856 3575.9927 3604.6469 3647.5568 3679.7099 3745.1791 3767.4475 3870.8705 3872.2649 3873.4066 3877.4022 12.9242 7.9078 5.0174 6.1004 6.3166 7.0194 6.8677 7.0652 7.3612 6.7314 6.4846 4.8619 5.6707 5.1576 5.9868 5.9470 5.8466 6.1773 4.0448 1.2982 1.4518 4.6857 3.3938 1.8507 2.0974 2.3917 1.5799 1.0617 1.0745 1.4487 3.7601 1.9856 2.6665 1.6610 1.2496 1.0687 1.0927 1.1569 1.0644 1.0554 2.4007 1.6611 1.0789 1.0662 1.0922 9.9752 1.0890 1.1203 2.3652 1.3352 1.0904 1.2347 1.5520 2.0216 1.0760 1.0723 1.0763 1.0715 1.0753 1.0707 1.0644 1.0676 1.0875 1.0694 1.0672 1.0664 1.0676 1.0636 1.0595 1.0495 1.0807 1.0547 1.0685 1.0724 1.0664 1.0660 1.0669 1.0662 0.0055 0.0088 0.0090 0.0149 0.0183 0.0229 0.0299 0.0381 0.0518 0.0745 0.1051 0.0953 0.1121 0.1091 0.1621 0.1767 0.1878 0.2579 0.2148 0.0737 0.0874 0.2946 0.2218 0.1284 0.1567 0.2095 0.1447 0.1199 0.1272 0.1988 0.5308 0.2842 0.4007 0.2645 0.2085 0.1949 0.2072 0.2288 0.2605 0.3153 0.7464 0.5191 0.3682 0.3978 0.4673 4.6090 0.5572 0.6719 1.4680 0.9116 0.8030 0.9233 1.2411 1.9177 1.7049 1.7138 1.7280 1.7631 1.8211 1.8258 1.8713 1.9516 5.4855 5.7487 5.8757 6.3737 6.5438 7.3990 7.9823 8.0343 8.4712 8.4142 8.8302 8.9683 9.4141 9.4171 9.4311 9.4442 0.4882 2.2676 10.1573 0.9241 1.2288 0.9122 1.1802 0.3123 2.9666 3.1476 4.7525 6.8020 2.5095 0.6715 15.3469 16.2576 13.2574 10.8416 12.1231 91.4727 44.7323 40.1570 71.9104 34.2450 21.4232 99.2718 23.1696 15.9963 62.3575 13.9183 15.2662 42.0393 40.0201 1.2104 88.9831 15.5648 105.1135 27.8223 13.9280 11.6487 143.3424 179.3769 354.2139 192.7591 180.8764 289.9792 40.4313 178.4551 228.0962 99.0429 118.0997 275.7689 311.8031 271.5067 162.6891 115.1643 43.5128 20.4216 59.5567 11.5502 47.3400 89.0858 927.5629 1022.3887 2050.5429 804.7519 1522.1692 829.9108 399.5899 126.4441 785.1853 352.9985 335.3099 342.0604 84.2437 89.4837 66.3600 64.2215 -0.08 0.06 -0.07 -0.33 0.38 -0.21 -0.26 -0.20 0.19 0.25 0.03 -0.18 0.04 0.04 -0.11 0.05 0.04 -0.09 0.03 0.02 -0.11 0.10 -0.03 0.04 -0.09 -0.12 0.13 -0.00 0.05 -0.02 -0.06 0.10 -0.02 0.10 0.03 -0.00 0.13 0.08 0.02 0.02 0.02 0.01 0.10 0.01 0.02 0.07 -0.03 0.06 0.10 -0.04 0.08 -0.08 -0.15 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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 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:.7287,-1.9147,.4215;-.4322,-1.6249,-.3292;.592,-3.0781,1.1247;1.8563,-1.8593,-.3951;.9034,-.7758,1.4559;.0539,-.5445,1.9536;1.3228,.0665,1.1198;-1.0778,2.5522,.3079;-1.7786,-.6611,-1.1545;1.8589,1.5151,.5665;2.4936,2.0141,1.0902;-1.2904,-.1135,2.6458;-1.8388,-.8519,2.9294;1.0737,2.1124,.3764;-1.8425,.4467,2.0528;-.2631,2.8736,-.1204;-.3642,2.6519,-1.0657;-2.3002,.1158,-1.4109;-1.7075,.6231,-1.9992;-2.5459,1.4622,.8138;-3.417,1.8543,.9306;-2.5616,.9437,-.0472;1.9463,.4205,-2.061;1.9164,-.5212,-1.8329;2.1942,.8468,-1.2229;-.3286,1.6568,-2.6612;-.3234,2.0183,-3.5527;.5217,1.1511,-2.546; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF6 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 56 950.8886313141 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) -0.0299928165 0.000000 1.412493 0.000000 1.366320 2.296696 0.000000 1.393312 2.301375 2.322511 0.000000 1.548484 2.385637 2.346811 2.346988 0.000000 2.163387 2.571887 2.719520 3.239381 1.011304 0.000000 2.183073 2.835549 3.228414 2.507627 0.999117 1.636616 0.000000 4.819689 4.274387 5.929211 5.344536 4.039554 3.684862 3.549774 0.000000 3.215832 1.850070 4.081239 3.901849 3.744322 3.609922 3.914115 3.599225 0.000000 3.614149 3.988824 4.797354 3.508711 2.636718 3.069873 1.640788 3.125187 4.574764 0.000000 4.358706 4.880336 5.435892 4.197138 3.232083 3.639281 2.272708 3.695507 5.517887 0.962427 0.000000 3.502744 3.445554 3.827056 4.711373 2.582105 1.572334 3.031510 3.551980 3.870475 4.110288 4.611493 0.000000 3.743212 3.632472 3.757888 5.071608 3.113942 2.151559 3.756853 4.363368 4.088812 4.985948 5.510644 0.962522 0.000000 4.042149 4.090585 5.266305 4.120949 3.088041 3.253712 2.191056 2.197041 4.262749 1.004757 1.592325 3.961554 4.877277 0.000000 3.853397 3.457535 4.383198 4.999085 3.064368 2.142099 3.321752 2.839400 3.393839 4.129286 4.710122 0.984998 1.566802 3.753510 0.000000 4.919918 4.506535 6.140443 5.193039 4.142872 4.010667 3.454468 0.975022 3.982489 2.611541 3.131073 4.198849 5.065977 1.616500 3.620408 0.000000 4.925438 4.340241 6.208495 5.072553 4.440046 4.416759 3.782456 1.551175 3.603316 2.983024 3.636195 4.720247 5.514731 2.106692 4.095532 0.976248 0.000000 4.081008 2.772983 4.999522 4.712632 4.390454 4.159014 4.419623 3.222470 0.970233 4.813100 5.730613 4.186801 4.470769 4.308568 3.509482 3.663461 3.209183 0.000000 4.270222 3.077074 5.361450 4.629854 4.550915 4.482178 4.384153 3.072566 1.538656 4.483026 5.397139 4.721493 5.146238 3.949246 4.058078 3.268250 2.606148 0.977033 0.000000 4.720231 3.912083 5.527898 5.645615 4.161516 3.476343 4.124152 1.897119 2.995201 4.412065 5.077192 2.723122 3.214193 3.703417 1.749647 2.841856 3.115715 2.611987 3.052840 0.000000 5.625934 4.754011 6.359090 6.584466 5.085106 4.341380 5.069273 2.519173 3.654981 5.299293 5.914909 3.366945 3.716098 4.532050 2.391592 3.477171 3.733735 3.122840 3.608551 0.962351 0.000000 4.383672 3.348398 5.243474 5.243638 4.149956 3.613725 4.149747 2.216931 2.101082 4.499352 5.291045 3.160100 3.550668 3.841953 2.274745 3.002214 2.963742 1.616606 2.154620 1.005205 1.586462 0.000000 3.619141 3.583246 4.921714 2.824972 3.858385 4.541910 3.260614 4.393310 3.983225 2.847654 3.573423 5.737212 6.391421 3.092730 5.592753 3.829516 3.362752 4.306743 3.659956 5.434094 6.306338 4.964912 0.000000 2.904275 2.999182 4.127933 1.965036 3.450729 4.219850 3.068648 4.795243 3.759335 3.147523 3.912305 5.523536 6.073814 3.539415 5.492287 4.382686 3.982244 4.285257 3.803910 5.554393 6.459479 5.038600 0.969368 0.000000 3.532402 3.715617 4.846034 2.850014 3.387502 4.075132 2.618546 3.994688 4.249822 1.939273 2.608238 5.294516 6.032643 2.327024 5.213929 3.370669 3.134969 4.557283 3.984435 5.195674 6.094034 4.899907 0.972392 1.523439 0.000000 4.834875 4.027156 6.131875 4.719246 4.938138 5.127159 4.421784 3.190396 3.121680 3.901628 4.708027 5.676551 6.311028 3.376500 5.096849 2.817913 1.880681 2.797306 1.846155 4.126701 4.741075 3.511059 2.657784 3.235672 3.014761 0.000000 5.689373 4.865699 6.977776 5.454946 5.864926 6.085138 5.324643 3.969707 3.879131 4.688576 5.430658 6.625790 7.249287 4.171123 6.016572 3.537790 2.566733 3.480557 2.505168 4.931009 5.449481 4.295639 3.151124 3.797769 3.624633 0.962025 0.000000 4.271725 3.678304 5.600477 3.933122 4.457966 4.831138 3.905938 3.559010 3.242139 3.407022 4.225552 5.642525 6.290021 3.125574 5.218692 3.076806 2.286596 3.213003 2.355291 4.560190 5.300423 3.974152 1.672843 2.291299 2.154078 0.996022 1.574696 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:-2.084,-.2027,-.3533;-1.1175,.1492,-1.3213;-3.2877,.3909,-.6096;-2.1389,-1.5874,-.2091;-1.5893,.3418,1.0092;-1.2721,1.3014,.9728;-.904,-.2094,1.4833;2.3989,.982,.9617;.5155,.5768,-2.0786;.3339,-1.0035,2.2107;.3162,-1.1315,3.1644;-.6782,2.7549,.8899;-1.2077,3.3646,.3662;1.203,-.5594,1.9721;.2294,2.7565,.5071;2.534,.085,1.3191;2.7512,-.4703,.5461;1.464,.7779,-2.1154;1.9002,-.0651,-1.8836;1.8279,2.4289,-.1244;2.4366,3.1461,-.3273;1.7304,1.872,-.9555;.3974,-2.8118,.0118;-.4744,-2.6201,-.3661;.34,-2.4408,.9088;2.5175,-1.5496,-.9762;3.1664,-2.1579,-1.3427;1.7306,-2.0939,-.6993; 0.6205595 0.4831915 0.3978697 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= 1.60D-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 -936.517597470743 -936.517597471 1 9.336402125935e+02 -4.122701608730e+03 1.301685160168e+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. PT78.400S Fri May 5 10:47:07 2023 -24.64953 -24.64938 -24.63558 -19.18278 -19.16440 -19.15955 -19.15875 -19.15265 -19.13912 -19.13578 -19.13438 -6.86983 -1.20552 -1.16402 -1.15791 -1.08297 -1.05496 -1.05437 -1.04335 -1.04070 -1.02646 -1.02278 -1.01692 -0.60560 -0.59794 -0.58046 -0.57835 -0.56971 -0.56784 -0.55560 -0.54886 -0.54367 -0.52780 -0.50792 -0.50002 -0.46882 -0.45832 -0.43947 -0.43584 -0.42455 -0.42311 -0.41577 -0.40522 -0.40347 -0.39618 -0.38928 -0.38290 -0.37157 -0.36887 -0.36214 -0.35752 -0.35362 -0.35038 -0.34025 -0.33326 -0.33275 -0.02285 0.00366 0.01215 0.02516 0.03992 0.05548 0.06335 0.07296 0.08068 0.08736 0.09815 0.11060 0.11307 0.12192 0.12637 0.13256 0.13545 0.14384 0.14890 0.15834 0.16441 0.17203 0.17817 0.18702 0.19398 0.19475 0.19958 0.21108 0.21406 0.21657 0.22566 0.22641 0.22948 0.23267 0.23843 0.24335 0.24828 0.25043 0.25717 0.26308 0.26586 0.27600 0.28035 0.28269 0.28735 0.29439 0.29917 0.30890 0.31221 0.31663 0.32807 0.33914 0.34892 0.35631 0.36427 0.37821 0.38230 0.39566 0.40265 0.41984 0.42653 0.43320 0.44477 0.46080 0.47076 0.48819 0.49981 0.50593 0.50789 0.52905 0.53843 0.54296 0.54510 0.55677 0.56437 0.57019 0.57319 0.58922 0.60139 0.60830 0.62445 0.63351 0.63740 0.64064 0.66297 0.67959 0.68502 0.78081 0.90543 0.92440 0.93642 0.94122 0.94853 0.95657 0.97084 0.99003 1.00039 1.00920 1.01582 1.02058 1.02382 1.03580 1.04506 1.05102 1.05797 1.06726 1.07368 1.07872 1.08252 1.08865 1.11304 1.12092 1.13038 1.17512 1.21519 1.24366 1.25345 1.26588 1.27695 1.29065 1.29523 1.29925 1.30902 1.32047 1.33118 1.34074 1.35536 1.36439 1.37672 1.38667 1.39386 1.39749 1.41029 1.41862 1.42636 1.43728 1.44360 1.44802 1.44967 1.46575 1.48034 1.48307 1.49397 1.51523 1.51716 1.53546 1.53833 1.54981 1.56932 1.58595 1.60451 1.61514 1.64985 1.65946 1.68365 1.69628 1.70915 1.73205 1.74834 1.75939 1.77974 1.79901 1.81141 1.82194 1.84652 1.95520 1.99062 2.00194 2.01181 2.02320 2.03509 2.06875 2.12738 2.14079 2.17607 2.21422 2.22026 2.24196 2.27332 2.29615 2.30764 2.32187 2.33893 2.35937 2.37957 2.38259 2.41251 2.43370 2.49815 2.51369 2.52474 2.54494 2.59525 2.62247 2.65507 2.67405 2.69429 2.70553 2.74438 2.75227 2.78330 2.80633 2.86946 2.88177 3.05282 3.06711 3.07381 3.09848 3.10783 3.11593 3.12095 3.13019 3.13664 3.15578 3.15858 3.17510 3.18711 3.20591 3.21938 3.26500 3.26805 3.28193 3.29133 3.30164 3.32457 3.33371 3.34047 3.43088 3.63773 3.65277 3.65823 3.67511 3.72801 3.73416 3.75365 3.76088 3.78138 3.80255 3.80294 3.81127 3.82402 3.84211 3.86365 3.88530 3.88616 3.90045 3.90520 3.90928 3.90975 3.91212 3.93200 3.97248 3.98928 4.08558 4.26146 4.27286 4.40358 4.65575 4.68648 4.96300 4.98217 4.98906 5.00673 5.01207 5.02065 5.03711 5.06563 5.33793 5.35468 5.38270 5.39549 5.41523 5.45604 5.48068 5.49721 5.62399 5.63888 5.64613 5.65392 5.66331 5.67919 5.71225 5.73108 6.32055 6.34324 6.35479 6.40076 6.42290 6.44976 6.46569 6.63055 6.69983 14.56709 49.85693 49.89060 49.89578 49.90471 49.91363 49.92182 49.93155 49.94760 66.82875 66.84349 66.85555 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 0.970596 -0.444116 -0.304959 -0.415211 -0.860808 0.524826 0.528723 0.353338 0.301146 -0.797601 0.315040 -0.676227 0.279755 0.430960 0.408631 -0.641419 0.339777 -0.607441 0.355313 -0.771342 0.308911 0.413043 -0.587443 0.301971 0.317551 -0.767283 0.316579 0.407690 -0.00000 4.8854 2.1087 1.7677 5.6070 -81.9487 -63.4577 -72.4636 -3.0104 -6.3591 -2.0940 -9.3253 9.1656 0.1597 -3.0104 -6.3591 -2.0940 61.5674 66.2722 38.1908 21.0877 1.6592 -16.6615 -5.4580 -29.8240 -16.9540 7.8951 -1671.2595 -1082.4870 -625.8020 -25.5074 -106.4466 11.5432 -25.6304 25.0497 -30.9116 -339.6924 -411.6509 -314.2788 31.6471 -22.3222 -20.2345 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-074 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5175975 RMSD=2.343e-09 Dipole=-0.9394123,1.9801905,0.2503234 Quadrupole=4.8491066,-9.0834258,4.2343191,3.0258116,-2.1522158,-1.1320889 PG=C01 [X(B1F3H16O8)] 0 0.728688568 -1.9147263268 0.4214552261 0 -0.4321817026 -1.6248746718 -0.3292134151 0 0.5919589691 -3.0781389783 1.1247368967 0 1.8562752101 -1.8592886163 -0.3951197601 0 0.9033529646 -0.7757737329 1.4559030475 0 0.0538994169 -0.5445032042 1.9535754749 0 1.3228050296 0.0664585976 1.1198390045 0 -1.0778267846 2.5521537214 0.3079383339 0 -1.7785594656 -0.6610547703 -1.1544867055 0 1.8589168918 1.5150890189 0.5664509441 0 2.4936360512 2.0141444754 1.0902261741 0 -1.290430927 -0.1134773866 2.6458375096 0 -1.8388307573 -0.8519117615 2.9294241987 0 1.073669704 2.1124228073 0.376408537 0 -1.842469404 0.44671847 2.0528320784 0 -0.2630511662 2.8736411601 -0.1203777786 0 -0.3641849677 2.65188149 -1.0657111123 0 -2.3001726495 0.1158118488 -1.4109043143 0 -1.7075102619 0.6230525048 -1.999166304 0 -2.5458922105 1.4622206862 0.813793762 0 -3.4169570524 1.854296401 0.9305901735 0 -2.5616164445 0.9437358398 -0.0472309514 0 1.9463124557 0.4204750094 -2.0609648546 0 1.9164032023 -0.5212165256 -1.8329357631 0 2.194165702 0.8468450816 -1.222917533 0 -0.328578058 1.6567812475 -2.6611631315 0 -0.3233667842 2.0182676524 -3.5526741195 0 0.5217452394 1.1510692491 -2.5459860053 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 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:.7287,-1.9147,.4215;-.4322,-1.6249,-.3292;.592,-3.0781,1.1247;1.8563,-1.8593,-.3951;.9034,-.7758,1.4559;.0539,-.5445,1.9536;1.3228,.0665,1.1198;-1.0778,2.5522,.3079;-1.7786,-.6611,-1.1545;1.8589,1.5151,.5665;2.4936,2.0141,1.0902;-1.2904,-.1135,2.6458;-1.8388,-.8519,2.9294;1.0737,2.1124,.3764;-1.8425,.4467,2.0528;-.2631,2.8736,-.1204;-.3642,2.6519,-1.0657;-2.3002,.1158,-1.4109;-1.7075,.6231,-1.9992;-2.5459,1.4622,.8138;-3.417,1.8543,.9306;-2.5616,.9437,-.0472;1.9463,.4205,-2.061;1.9164,-.5212,-1.8329;2.1942,.8468,-1.2229;-.3286,1.6568,-2.6612;-.3234,2.0183,-3.5527;.5217,1.1511,-2.546; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF6 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 56 950.8886313141 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) -0.0299928165 0.000000 1.412493 0.000000 1.366320 2.296696 0.000000 1.393312 2.301375 2.322511 0.000000 1.548484 2.385637 2.346811 2.346988 0.000000 2.163387 2.571887 2.719520 3.239381 1.011304 0.000000 2.183073 2.835549 3.228414 2.507627 0.999117 1.636616 0.000000 4.819689 4.274387 5.929211 5.344536 4.039554 3.684862 3.549774 0.000000 3.215832 1.850070 4.081239 3.901849 3.744322 3.609922 3.914115 3.599225 0.000000 3.614149 3.988824 4.797354 3.508711 2.636718 3.069873 1.640788 3.125187 4.574764 0.000000 4.358706 4.880336 5.435892 4.197138 3.232083 3.639281 2.272708 3.695507 5.517887 0.962427 0.000000 3.502744 3.445554 3.827056 4.711373 2.582105 1.572334 3.031510 3.551980 3.870475 4.110288 4.611493 0.000000 3.743212 3.632472 3.757888 5.071608 3.113942 2.151559 3.756853 4.363368 4.088812 4.985948 5.510644 0.962522 0.000000 4.042149 4.090585 5.266305 4.120949 3.088041 3.253712 2.191056 2.197041 4.262749 1.004757 1.592325 3.961554 4.877277 0.000000 3.853397 3.457535 4.383198 4.999085 3.064368 2.142099 3.321752 2.839400 3.393839 4.129286 4.710122 0.984998 1.566802 3.753510 0.000000 4.919918 4.506535 6.140443 5.193039 4.142872 4.010667 3.454468 0.975022 3.982489 2.611541 3.131073 4.198849 5.065977 1.616500 3.620408 0.000000 4.925438 4.340241 6.208495 5.072553 4.440046 4.416759 3.782456 1.551175 3.603316 2.983024 3.636195 4.720247 5.514731 2.106692 4.095532 0.976248 0.000000 4.081008 2.772983 4.999522 4.712632 4.390454 4.159014 4.419623 3.222470 0.970233 4.813100 5.730613 4.186801 4.470769 4.308568 3.509482 3.663461 3.209183 0.000000 4.270222 3.077074 5.361450 4.629854 4.550915 4.482178 4.384153 3.072566 1.538656 4.483026 5.397139 4.721493 5.146238 3.949246 4.058078 3.268250 2.606148 0.977033 0.000000 4.720231 3.912083 5.527898 5.645615 4.161516 3.476343 4.124152 1.897119 2.995201 4.412065 5.077192 2.723122 3.214193 3.703417 1.749647 2.841856 3.115715 2.611987 3.052840 0.000000 5.625934 4.754011 6.359090 6.584466 5.085106 4.341380 5.069273 2.519173 3.654981 5.299293 5.914909 3.366945 3.716098 4.532050 2.391592 3.477171 3.733735 3.122840 3.608551 0.962351 0.000000 4.383672 3.348398 5.243474 5.243638 4.149956 3.613725 4.149747 2.216931 2.101082 4.499352 5.291045 3.160100 3.550668 3.841953 2.274745 3.002214 2.963742 1.616606 2.154620 1.005205 1.586462 0.000000 3.619141 3.583246 4.921714 2.824972 3.858385 4.541910 3.260614 4.393310 3.983225 2.847654 3.573423 5.737212 6.391421 3.092730 5.592753 3.829516 3.362752 4.306743 3.659956 5.434094 6.306338 4.964912 0.000000 2.904275 2.999182 4.127933 1.965036 3.450729 4.219850 3.068648 4.795243 3.759335 3.147523 3.912305 5.523536 6.073814 3.539415 5.492287 4.382686 3.982244 4.285257 3.803910 5.554393 6.459479 5.038600 0.969368 0.000000 3.532402 3.715617 4.846034 2.850014 3.387502 4.075132 2.618546 3.994688 4.249822 1.939273 2.608238 5.294516 6.032643 2.327024 5.213929 3.370669 3.134969 4.557283 3.984435 5.195674 6.094034 4.899907 0.972392 1.523439 0.000000 4.834875 4.027156 6.131875 4.719246 4.938138 5.127159 4.421784 3.190396 3.121680 3.901628 4.708027 5.676551 6.311028 3.376500 5.096849 2.817913 1.880681 2.797306 1.846155 4.126701 4.741075 3.511059 2.657784 3.235672 3.014761 0.000000 5.689373 4.865699 6.977776 5.454946 5.864926 6.085138 5.324643 3.969707 3.879131 4.688576 5.430658 6.625790 7.249287 4.171123 6.016572 3.537790 2.566733 3.480557 2.505168 4.931009 5.449481 4.295639 3.151124 3.797769 3.624633 0.962025 0.000000 4.271725 3.678304 5.600477 3.933122 4.457966 4.831138 3.905938 3.559010 3.242139 3.407022 4.225552 5.642525 6.290021 3.125574 5.218692 3.076806 2.286596 3.213003 2.355291 4.560190 5.300423 3.974152 1.672843 2.291299 2.154078 0.996022 1.574696 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:-2.084,-.2027,-.3533;-1.1175,.1492,-1.3213;-3.2877,.3909,-.6096;-2.1389,-1.5874,-.2091;-1.5893,.3418,1.0092;-1.2721,1.3014,.9728;-.904,-.2094,1.4833;2.3989,.982,.9617;.5155,.5768,-2.0786;.3339,-1.0035,2.2107;.3162,-1.1315,3.1644;-.6782,2.7549,.8899;-1.2077,3.3646,.3662;1.203,-.5594,1.9721;.2294,2.7565,.5071;2.534,.085,1.3191;2.7512,-.4703,.5461;1.464,.7779,-2.1154;1.9002,-.0651,-1.8836;1.8279,2.4289,-.1244;2.4366,3.1461,-.3273;1.7304,1.872,-.9555;.3974,-2.8118,.0118;-.4744,-2.6201,-.3661;.34,-2.4408,.9088;2.5175,-1.5496,-.9762;3.1664,-2.1579,-1.3427;1.7306,-2.0939,-.6993; 0.6205595 0.4831915 0.3978697 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= 1.60D-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 -936.517597470744 -936.517597471 1 9.336402125935e+02 -4.122701608730e+03 1.301685160168e+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 7.6435 162.21 0.0373 0.000 55 57 0.33447 56 57 0.60424 -936.236703572 2 Singlet-A 7.6923 161.18 0.0515 0.000 55 57 0.58831 55 58 -0.15340 56 57 -0.32650 3 Singlet-A 7.8128 158.69 0.0246 0.000 54 57 0.68386 4 Singlet-A 8.0342 154.32 0.0318 0.000 52 57 0.42240 52 58 0.16254 53 57 0.49817 53 59 0.12573 5 Singlet-A 8.0824 153.40 0.0428 0.000 52 57 0.50483 52 58 0.10238 53 57 -0.40638 53 58 0.14816 53 59 -0.15228 6 Singlet-A 8.1517 152.10 0.0473 0.000 51 57 0.64406 51 58 0.17156 7 Singlet-A 8.3139 149.13 0.0579 0.000 50 57 0.62058 50 58 -0.18514 50 59 -0.14245 8 Singlet-A 8.4522 146.69 0.0072 0.000 55 58 0.28999 56 58 0.60698 56 59 -0.13956 9 Singlet-A 8.4963 145.93 0.0208 0.000 55 57 0.15898 55 58 0.60446 56 58 -0.27772 10 Singlet-A 8.6054 144.08 0.0023 0.000 48 57 0.15974 50 57 0.12258 54 58 0.40397 54 59 0.11244 55 59 0.50193 11 Singlet-A 8.6383 143.53 0.0090 0.000 54 58 0.41451 55 59 -0.27908 56 59 0.43634 12 Singlet-A 8.6691 143.02 0.0292 0.000 48 57 0.43228 49 57 0.23210 52 58 0.10813 54 58 -0.25561 56 59 0.36101 13 Singlet-A 8.7000 142.51 0.0033 0.000 48 57 -0.30978 49 57 -0.22178 54 58 -0.24545 55 59 0.32530 56 59 0.34674 14 Singlet-A 8.7286 142.04 0.0007 0.000 48 57 -0.30331 49 57 0.58908 53 58 -0.11313 15 Singlet-A 8.7543 141.63 0.0100 0.000 49 57 -0.14201 53 57 -0.20669 53 58 -0.31132 53 59 0.25832 53 60 -0.12763 53 61 0.11172 54 59 0.41620 55 59 -0.13888 16 Singlet-A 8.8469 140.14 0.0091 0.000 53 57 0.12048 53 58 0.30808 53 59 -0.26106 53 60 0.10700 54 59 0.51615 17 Singlet-A 8.9131 139.10 0.0053 0.000 48 57 -0.17012 51 58 0.12668 51 60 -0.13231 52 57 -0.19345 52 58 0.58257 18 Singlet-A 8.9292 138.85 0.0102 0.000 47 57 0.42821 51 57 -0.15764 51 58 0.36311 52 59 -0.12658 52 60 -0.14318 55 60 -0.11968 56 60 -0.16156 19 Singlet-A 8.9963 137.82 0.0087 0.000 51 58 0.16711 55 60 0.29571 56 60 0.57308 20 Singlet-A 9.0377 137.19 0.0023 0.000 46 57 0.12840 47 57 0.41542 51 57 0.13916 51 58 -0.25940 51 60 -0.10070 52 59 0.14637 52 60 0.18543 53 58 0.18519 53 59 0.25244 PT5963.600S Fri May 5 10:59:33 2023 -24.64953 -24.64938 -24.63558 -19.18278 -19.16440 -19.15955 -19.15875 -19.15265 -19.13912 -19.13578 -19.13438 -6.86983 -1.20552 -1.16402 -1.15791 -1.08297 -1.05496 -1.05437 -1.04335 -1.04070 -1.02646 -1.02278 -1.01692 -0.60560 -0.59794 -0.58046 -0.57835 -0.56971 -0.56784 -0.55560 -0.54886 -0.54367 -0.52780 -0.50792 -0.50002 -0.46882 -0.45832 -0.43947 -0.43584 -0.42455 -0.42311 -0.41577 -0.40522 -0.40347 -0.39618 -0.38928 -0.38290 -0.37157 -0.36887 -0.36214 -0.35752 -0.35362 -0.35038 -0.34025 -0.33326 -0.33275 -0.02285 0.00366 0.01215 0.02516 0.03992 0.05548 0.06335 0.07296 0.08068 0.08736 0.09815 0.11060 0.11307 0.12192 0.12637 0.13256 0.13545 0.14384 0.14890 0.15834 0.16441 0.17203 0.17817 0.18702 0.19398 0.19475 0.19958 0.21108 0.21406 0.21657 0.22566 0.22641 0.22948 0.23267 0.23843 0.24335 0.24828 0.25043 0.25717 0.26308 0.26586 0.27600 0.28035 0.28269 0.28735 0.29439 0.29917 0.30890 0.31221 0.31663 0.32807 0.33914 0.34892 0.35631 0.36427 0.37821 0.38230 0.39566 0.40265 0.41984 0.42653 0.43320 0.44477 0.46080 0.47076 0.48819 0.49981 0.50593 0.50789 0.52905 0.53843 0.54296 0.54510 0.55677 0.56437 0.57019 0.57319 0.58922 0.60139 0.60830 0.62445 0.63351 0.63740 0.64064 0.66297 0.67959 0.68502 0.78081 0.90543 0.92440 0.93642 0.94122 0.94853 0.95657 0.97084 0.99003 1.00039 1.00920 1.01582 1.02058 1.02382 1.03580 1.04506 1.05102 1.05797 1.06726 1.07368 1.07872 1.08252 1.08865 1.11304 1.12092 1.13038 1.17512 1.21519 1.24366 1.25345 1.26588 1.27695 1.29065 1.29523 1.29925 1.30902 1.32047 1.33118 1.34074 1.35536 1.36439 1.37672 1.38667 1.39386 1.39749 1.41029 1.41862 1.42636 1.43728 1.44360 1.44802 1.44967 1.46575 1.48034 1.48307 1.49397 1.51523 1.51716 1.53546 1.53833 1.54981 1.56932 1.58595 1.60451 1.61514 1.64985 1.65946 1.68365 1.69628 1.70915 1.73205 1.74834 1.75939 1.77974 1.79901 1.81141 1.82194 1.84652 1.95520 1.99062 2.00194 2.01181 2.02320 2.03509 2.06875 2.12738 2.14079 2.17607 2.21422 2.22026 2.24196 2.27332 2.29615 2.30764 2.32187 2.33893 2.35937 2.37957 2.38259 2.41251 2.43370 2.49815 2.51369 2.52474 2.54494 2.59525 2.62247 2.65507 2.67405 2.69429 2.70553 2.74438 2.75227 2.78330 2.80633 2.86946 2.88177 3.05282 3.06711 3.07381 3.09848 3.10783 3.11593 3.12095 3.13019 3.13664 3.15578 3.15858 3.17510 3.18711 3.20591 3.21938 3.26500 3.26805 3.28193 3.29133 3.30164 3.32457 3.33371 3.34047 3.43088 3.63773 3.65277 3.65823 3.67511 3.72801 3.73416 3.75365 3.76088 3.78138 3.80255 3.80294 3.81127 3.82402 3.84211 3.86365 3.88530 3.88616 3.90045 3.90520 3.90928 3.90975 3.91212 3.93200 3.97248 3.98928 4.08558 4.26146 4.27286 4.40358 4.65575 4.68648 4.96300 4.98217 4.98906 5.00673 5.01207 5.02065 5.03711 5.06563 5.33793 5.35468 5.38270 5.39549 5.41523 5.45604 5.48068 5.49721 5.62399 5.63888 5.64613 5.65392 5.66331 5.67919 5.71225 5.73108 6.32055 6.34324 6.35479 6.40076 6.42290 6.44976 6.46569 6.63055 6.69983 14.56709 49.85693 49.89060 49.89578 49.90471 49.91363 49.92182 49.93155 49.94760 66.82875 66.84349 66.85555 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 0.970596 -0.444116 -0.304959 -0.415211 -0.860808 0.524826 0.528723 0.353338 0.301146 -0.797601 0.315040 -0.676227 0.279755 0.430960 0.408631 -0.641419 0.339777 -0.607441 0.355313 -0.771342 0.308911 0.413043 -0.587443 0.301971 0.317551 -0.767283 0.316579 0.407690 -0.00000 4.8854 2.1087 1.7677 5.6070 -81.9487 -63.4577 -72.4636 -3.0104 -6.3591 -2.0940 -9.3253 9.1656 0.1597 -3.0104 -6.3591 -2.0940 61.5674 66.2722 38.1908 21.0877 1.6592 -16.6615 -5.4580 -29.8240 -16.9540 7.8951 -1671.2595 -1082.4870 -625.8020 -25.5074 -106.4466 11.5432 -25.6304 25.0497 -30.9116 -339.6924 -411.6509 -314.2788 31.6471 -22.3222 -20.2345 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-074 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5175975 RMSD=2.342e-09 PG=C01 [X(B1F3H16O8)] 0 0.728688568 -1.9147263268 0.4214552261 0 -0.4321817026 -1.6248746718 -0.3292134151 0 0.5919589691 -3.0781389783 1.1247368967 0 1.8562752101 -1.8592886163 -0.3951197601 0 0.9033529646 -0.7757737329 1.4559030475 0 0.0538994169 -0.5445032042 1.9535754749 0 1.3228050296 0.0664585976 1.1198390045 0 -1.0778267846 2.5521537214 0.3079383339 0 -1.7785594656 -0.6610547703 -1.1544867055 0 1.8589168918 1.5150890189 0.5664509441 0 2.4936360512 2.0141444754 1.0902261741 0 -1.290430927 -0.1134773866 2.6458375096 0 -1.8388307573 -0.8519117615 2.9294241987 0 1.073669704 2.1124228073 0.376408537 0 -1.842469404 0.44671847 2.0528320784 0 -0.2630511662 2.8736411601 -0.1203777786 0 -0.3641849677 2.65188149 -1.0657111123 0 -2.3001726495 0.1158118488 -1.4109043143 0 -1.7075102619 0.6230525048 -1.999166304 0 -2.5458922105 1.4622206862 0.813793762 0 -3.4169570524 1.854296401 0.9305901735 0 -2.5616164445 0.9437358398 -0.0472309514 0 1.9463124557 0.4204750094 -2.0609648546 0 1.9164032023 -0.5212165256 -1.8329357631 0 2.194165702 0.8468450816 -1.222917533 0 -0.328578058 1.6567812475 -2.6611631315 0 -0.3233667842 2.0182676524 -3.5526741195 0 0.5217452394 1.1510692491 -2.5459860053 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 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:.7287,-1.9147,.4215;-.4322,-1.6249,-.3292;.592,-3.0781,1.1247;1.8563,-1.8593,-.3951;.9034,-.7758,1.4559;.0539,-.5445,1.9536;1.3228,.0665,1.1198;-1.0778,2.5522,.3079;-1.7786,-.6611,-1.1545;1.8589,1.5151,.5665;2.4936,2.0141,1.0902;-1.2904,-.1135,2.6458;-1.8388,-.8519,2.9294;1.0737,2.1124,.3764;-1.8425,.4467,2.0528;-.2631,2.8736,-.1204;-.3642,2.6519,-1.0657;-2.3002,.1158,-1.4109;-1.7075,.6231,-1.9992;-2.5459,1.4622,.8138;-3.417,1.8543,.9306;-2.5616,.9437,-.0472;1.9463,.4205,-2.061;1.9164,-.5212,-1.8329;2.1942,.8468,-1.2229;-.3286,1.6568,-2.6612;-.3234,2.0183,-3.5527;.5217,1.1511,-2.546; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF6 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 56 950.8886313141 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) -0.0299928165 0.000000 1.412493 0.000000 1.366320 2.296696 0.000000 1.393312 2.301375 2.322511 0.000000 1.548484 2.385637 2.346811 2.346988 0.000000 2.163387 2.571887 2.719520 3.239381 1.011304 0.000000 2.183073 2.835549 3.228414 2.507627 0.999117 1.636616 0.000000 4.819689 4.274387 5.929211 5.344536 4.039554 3.684862 3.549774 0.000000 3.215832 1.850070 4.081239 3.901849 3.744322 3.609922 3.914115 3.599225 0.000000 3.614149 3.988824 4.797354 3.508711 2.636718 3.069873 1.640788 3.125187 4.574764 0.000000 4.358706 4.880336 5.435892 4.197138 3.232083 3.639281 2.272708 3.695507 5.517887 0.962427 0.000000 3.502744 3.445554 3.827056 4.711373 2.582105 1.572334 3.031510 3.551980 3.870475 4.110288 4.611493 0.000000 3.743212 3.632472 3.757888 5.071608 3.113942 2.151559 3.756853 4.363368 4.088812 4.985948 5.510644 0.962522 0.000000 4.042149 4.090585 5.266305 4.120949 3.088041 3.253712 2.191056 2.197041 4.262749 1.004757 1.592325 3.961554 4.877277 0.000000 3.853397 3.457535 4.383198 4.999085 3.064368 2.142099 3.321752 2.839400 3.393839 4.129286 4.710122 0.984998 1.566802 3.753510 0.000000 4.919918 4.506535 6.140443 5.193039 4.142872 4.010667 3.454468 0.975022 3.982489 2.611541 3.131073 4.198849 5.065977 1.616500 3.620408 0.000000 4.925438 4.340241 6.208495 5.072553 4.440046 4.416759 3.782456 1.551175 3.603316 2.983024 3.636195 4.720247 5.514731 2.106692 4.095532 0.976248 0.000000 4.081008 2.772983 4.999522 4.712632 4.390454 4.159014 4.419623 3.222470 0.970233 4.813100 5.730613 4.186801 4.470769 4.308568 3.509482 3.663461 3.209183 0.000000 4.270222 3.077074 5.361450 4.629854 4.550915 4.482178 4.384153 3.072566 1.538656 4.483026 5.397139 4.721493 5.146238 3.949246 4.058078 3.268250 2.606148 0.977033 0.000000 4.720231 3.912083 5.527898 5.645615 4.161516 3.476343 4.124152 1.897119 2.995201 4.412065 5.077192 2.723122 3.214193 3.703417 1.749647 2.841856 3.115715 2.611987 3.052840 0.000000 5.625934 4.754011 6.359090 6.584466 5.085106 4.341380 5.069273 2.519173 3.654981 5.299293 5.914909 3.366945 3.716098 4.532050 2.391592 3.477171 3.733735 3.122840 3.608551 0.962351 0.000000 4.383672 3.348398 5.243474 5.243638 4.149956 3.613725 4.149747 2.216931 2.101082 4.499352 5.291045 3.160100 3.550668 3.841953 2.274745 3.002214 2.963742 1.616606 2.154620 1.005205 1.586462 0.000000 3.619141 3.583246 4.921714 2.824972 3.858385 4.541910 3.260614 4.393310 3.983225 2.847654 3.573423 5.737212 6.391421 3.092730 5.592753 3.829516 3.362752 4.306743 3.659956 5.434094 6.306338 4.964912 0.000000 2.904275 2.999182 4.127933 1.965036 3.450729 4.219850 3.068648 4.795243 3.759335 3.147523 3.912305 5.523536 6.073814 3.539415 5.492287 4.382686 3.982244 4.285257 3.803910 5.554393 6.459479 5.038600 0.969368 0.000000 3.532402 3.715617 4.846034 2.850014 3.387502 4.075132 2.618546 3.994688 4.249822 1.939273 2.608238 5.294516 6.032643 2.327024 5.213929 3.370669 3.134969 4.557283 3.984435 5.195674 6.094034 4.899907 0.972392 1.523439 0.000000 4.834875 4.027156 6.131875 4.719246 4.938138 5.127159 4.421784 3.190396 3.121680 3.901628 4.708027 5.676551 6.311028 3.376500 5.096849 2.817913 1.880681 2.797306 1.846155 4.126701 4.741075 3.511059 2.657784 3.235672 3.014761 0.000000 5.689373 4.865699 6.977776 5.454946 5.864926 6.085138 5.324643 3.969707 3.879131 4.688576 5.430658 6.625790 7.249287 4.171123 6.016572 3.537790 2.566733 3.480557 2.505168 4.931009 5.449481 4.295639 3.151124 3.797769 3.624633 0.962025 0.000000 4.271725 3.678304 5.600477 3.933122 4.457966 4.831138 3.905938 3.559010 3.242139 3.407022 4.225552 5.642525 6.290021 3.125574 5.218692 3.076806 2.286596 3.213003 2.355291 4.560190 5.300423 3.974152 1.672843 2.291299 2.154078 0.996022 1.574696 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:-2.084,-.2027,-.3533;-1.1175,.1492,-1.3213;-3.2877,.3909,-.6096;-2.1389,-1.5874,-.2091;-1.5893,.3418,1.0092;-1.2721,1.3014,.9728;-.904,-.2094,1.4833;2.3989,.982,.9617;.5155,.5768,-2.0786;.3339,-1.0035,2.2107;.3162,-1.1315,3.1644;-.6782,2.7549,.8899;-1.2077,3.3646,.3662;1.203,-.5594,1.9721;.2294,2.7565,.5071;2.534,.085,1.3191;2.7512,-.4703,.5461;1.464,.7779,-2.1154;1.9002,-.0651,-1.8836;1.8279,2.4289,-.1244;2.4366,3.1461,-.3273;1.7304,1.872,-.9555;.3974,-2.8118,.0118;-.4744,-2.6201,-.3661;.34,-2.4408,.9088;2.5175,-1.5496,-.9762;3.1664,-2.1579,-1.3427;1.7306,-2.0939,-.6993; 0.6205595 0.4831915 0.3978697 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= 3.44D-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= 672 672 672 672 672 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.524115828880 -936.564161024818 -0.040045195938 -936.564357391067 -0.000196366250 -936.564617329865 -0.000259938797 -936.564633209692 -0.000015879828 -936.564634434276 -0.000001224584 -936.564634541316 -0.000000107040 -936.564634554503 -0.000000013187 -936.564634554586 -0.000000000083 -936.564634554737 -0.000000000152 -936.564634555 10 9.335006155292e+02 -4.122928989878e+03 1.302005101297e+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. PT2629.800S Fri May 5 11:05:02 2023 -24.64671 -24.64625 -24.63333 -19.17952 -19.16234 -19.15827 -19.15661 -19.15060 -19.13818 -19.13459 -19.13293 -6.85815 -1.20057 -1.15976 -1.15378 -1.07938 -1.05219 -1.05173 -1.04059 -1.03800 -1.02411 -1.02016 -1.01427 -0.60192 -0.59348 -0.57757 -0.57557 -0.56692 -0.56490 -0.55220 -0.54663 -0.54112 -0.52420 -0.50399 -0.49638 -0.46719 -0.45668 -0.43767 -0.43403 -0.42284 -0.42177 -0.41370 -0.40390 -0.40204 -0.39478 -0.38775 -0.38144 -0.37010 -0.36749 -0.36064 -0.35612 -0.35264 -0.34891 -0.33965 -0.33261 -0.33189 -0.02236 0.00334 0.01134 0.02470 0.03925 0.05455 0.06246 0.07175 0.07997 0.08715 0.09751 0.11043 0.11266 0.12045 0.12487 0.13033 0.13374 0.14244 0.14755 0.15673 0.16287 0.17014 0.17719 0.18423 0.18859 0.19258 0.19459 0.20521 0.20905 0.21150 0.21855 0.22154 0.22444 0.22975 0.23531 0.23720 0.24364 0.24828 0.25492 0.26131 0.26389 0.26893 0.27352 0.27818 0.28062 0.28674 0.29277 0.29539 0.29854 0.30547 0.31204 0.32946 0.33675 0.34234 0.34871 0.36377 0.36976 0.38715 0.39294 0.39536 0.40728 0.41608 0.41840 0.42762 0.44051 0.44580 0.45935 0.46260 0.46748 0.48318 0.48983 0.49740 0.50566 0.50947 0.51758 0.51991 0.52506 0.53457 0.53756 0.53941 0.54958 0.57590 0.58050 0.58370 0.59291 0.59572 0.61207 0.62593 0.64212 0.64526 0.64993 0.66085 0.66750 0.67679 0.68433 0.68909 0.69717 0.70427 0.72734 0.73564 0.75744 0.77054 0.77715 0.78040 0.79310 0.79594 0.80490 0.82408 0.82774 0.84193 0.84594 0.85493 0.85623 0.86693 0.87829 0.88934 0.89618 0.90589 0.91497 0.92492 0.92607 0.93327 0.93999 0.94398 0.95341 0.95901 0.97550 0.97816 0.99066 1.00332 1.00503 1.01060 1.01739 1.02327 1.03204 1.03745 1.03988 1.05005 1.06142 1.07110 1.07365 1.07992 1.08774 1.09746 1.10625 1.10960 1.12027 1.12975 1.13327 1.14768 1.15910 1.16027 1.16778 1.17571 1.19401 1.19623 1.20243 1.22028 1.22759 1.23706 1.24644 1.24832 1.26647 1.27528 1.28694 1.29121 1.29608 1.30096 1.30712 1.32093 1.32712 1.33169 1.34046 1.35665 1.36084 1.36285 1.36764 1.38027 1.38703 1.39527 1.40071 1.40675 1.41768 1.42402 1.43195 1.43796 1.45243 1.48040 1.48701 1.49304 1.49813 1.50757 1.52171 1.52442 1.52872 1.54215 1.55668 1.56362 1.57505 1.59411 1.59666 1.60330 1.61893 1.63216 1.64063 1.65505 1.66966 1.67600 1.68442 1.69580 1.71350 1.73150 1.73822 1.76285 1.76734 1.79768 1.81518 1.84209 1.86010 1.87418 1.87704 1.94824 1.96216 1.97301 1.99288 2.00757 2.02827 2.05490 2.06430 2.07828 2.09465 2.12099 2.13106 2.15803 2.16272 2.19830 2.22262 2.22472 2.25469 2.26146 2.26864 2.28476 2.30732 2.35376 2.42358 2.54800 2.57729 2.60361 2.63171 2.68700 2.69447 2.70058 2.73378 2.73836 2.74781 2.76166 2.78033 2.79914 2.80422 2.83054 2.83347 2.87368 2.88866 2.92255 2.96222 3.01510 3.01694 3.04501 3.06031 3.13187 3.16116 3.17325 3.17611 3.20287 3.21033 3.22166 3.25258 3.27020 3.27301 3.29858 3.31258 3.31519 3.32300 3.34422 3.35326 3.36395 3.38043 3.38412 3.40080 3.40450 3.41184 3.41367 3.42490 3.43542 3.44360 3.45910 3.46077 3.48439 3.49212 3.49972 3.51612 3.51858 3.52068 3.54135 3.55253 3.57864 3.59665 3.61056 3.63528 3.64299 3.74580 3.77717 3.80372 3.80836 3.81940 3.89919 3.91352 3.92859 4.00316 4.00689 4.02072 4.02719 4.05253 4.09009 4.12990 4.14342 4.15113 4.15911 4.17164 4.18178 4.20935 4.21032 4.23438 4.25931 4.28678 4.31157 4.31793 4.32772 4.34091 4.35002 4.35405 4.36766 4.37544 4.61148 4.61823 4.62781 4.63282 4.64598 4.65871 4.67135 4.67579 4.68736 4.69869 4.71685 4.72905 4.74506 4.75529 4.75833 4.77685 4.78349 4.79768 4.80694 4.82493 4.84434 4.85118 4.88199 4.88285 4.89284 4.90374 4.93157 4.94584 4.97494 5.00506 5.01832 5.06001 5.07551 5.08533 5.10489 5.10765 5.12265 5.13476 5.14638 5.15261 5.16717 5.17650 5.19008 5.20548 5.21278 5.22210 5.23472 5.23793 5.25236 5.26708 5.27060 5.27589 5.29359 5.29742 5.32679 5.33503 5.34094 5.35395 5.36079 5.36505 5.38231 5.39689 5.41263 5.42629 5.44990 5.45111 5.45707 5.48111 5.49255 5.49888 5.51089 5.52088 5.53416 5.54000 5.55378 5.55887 5.56042 5.58045 5.58541 5.59270 5.60043 5.60676 5.61754 5.64626 5.68340 5.70956 5.71446 5.72220 5.73763 5.74288 5.75746 5.76820 5.80161 5.82487 5.84318 5.85538 5.86209 5.88668 5.93754 6.10258 6.39942 6.44251 6.50096 6.51759 6.52490 6.57695 6.64867 6.65086 6.65478 6.66138 6.66611 6.72056 6.72947 6.75935 6.76874 6.82608 6.87451 6.88369 6.89121 6.91291 6.92516 6.93539 6.95243 6.97039 6.98728 7.00575 7.01174 7.01826 7.02166 7.03762 7.05860 7.06160 7.08335 7.10133 7.13991 7.17172 7.19068 7.25284 7.33690 7.36359 7.45619 7.47844 7.49697 7.63402 7.99978 8.07027 14.34818 14.35084 14.36227 14.38068 14.38545 14.38700 14.39123 14.40512 14.40940 14.41480 14.41761 14.42510 14.42821 14.43160 14.44169 14.44776 14.45249 14.46076 14.47073 14.47475 14.48208 14.49111 14.50115 14.57900 14.64476 14.64554 14.65841 14.66132 14.66292 14.67495 14.68450 14.78988 14.97799 14.99571 15.00122 15.02642 15.02957 15.05920 15.07788 15.09273 16.03724 19.33350 19.34498 19.36646 19.37049 19.37933 19.39464 19.40146 19.42363 19.45896 19.47239 19.49203 19.54567 19.59897 19.61370 19.73823 49.99397 50.01232 50.01959 50.03329 50.04579 50.05656 50.07712 50.08336 67.00481 67.08568 67.10463 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 0.999749 -0.380855 -0.369161 -0.341183 -1.053217 0.588332 0.574901 0.338444 0.358116 -0.805027 0.279110 -0.690034 0.237313 0.507067 0.439402 -0.665177 0.331644 -0.685161 0.350343 -0.776899 0.263058 0.503397 -0.594041 0.287886 0.299937 -0.743965 0.273257 0.472765 -0.00000 4.8243 2.0570 1.8276 5.5538 -81.1076 -63.0504 -71.6999 -2.8966 -6.2355 -1.9264 -9.1550 8.9022 0.2527 -2.8966 -6.2355 -1.9264 60.5538 63.6352 37.3148 20.6031 1.5989 -15.9117 -4.8412 -28.4244 -16.0933 7.5222 -1660.4269 -1077.8563 -621.8847 -24.5319 -103.0581 10.7261 -22.7828 24.1330 -31.5076 -339.7111 -406.5295 -311.8060 31.4354 -22.1327 -19.1224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-074 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5646346 RMSD=2.649e-09 Dipole=-0.9022434,1.9728974,0.2608923 Quadrupole=4.6856039,-8.8950147,4.2094107,2.926285,-2.0620406,-1.0260154 PG=C01 [X(B1F3H16O8)] 0 0.728688568 -1.9147263268 0.4214552261 0 -0.4321817026 -1.6248746718 -0.3292134151 0 0.5919589691 -3.0781389783 1.1247368967 0 1.8562752101 -1.8592886163 -0.3951197601 0 0.9033529646 -0.7757737329 1.4559030475 0 0.0538994169 -0.5445032042 1.9535754749 0 1.3228050296 0.0664585976 1.1198390045 0 -1.0778267846 2.5521537214 0.3079383339 0 -1.7785594656 -0.6610547703 -1.1544867055 0 1.8589168918 1.5150890189 0.5664509441 0 2.4936360512 2.0141444754 1.0902261741 0 -1.290430927 -0.1134773866 2.6458375096 0 -1.8388307573 -0.8519117615 2.9294241987 0 1.073669704 2.1124228073 0.376408537 0 -1.842469404 0.44671847 2.0528320784 0 -0.2630511662 2.8736411601 -0.1203777786 0 -0.3641849677 2.65188149 -1.0657111123 0 -2.3001726495 0.1158118488 -1.4109043143 0 -1.7075102619 0.6230525048 -1.999166304 0 -2.5458922105 1.4622206862 0.813793762 0 -3.4169570524 1.854296401 0.9305901735 0 -2.5616164445 0.9437358398 -0.0472309514 0 1.9463124557 0.4204750094 -2.0609648546 0 1.9164032023 -0.5212165256 -1.8329357631 0 2.194165702 0.8468450816 -1.222917533 0 -0.328578058 1.6567812475 -2.6611631315 0 -0.3233667842 2.0182676524 -3.5526741195 0 0.5217452394 1.1510692491 -2.5459860053