Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 8h2O-BF3/ CONF3 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:.0801,-1.7447,.5886;1.3423,-2.1432,.1304;-.6994,-1.3522,-.5193;-.562,-2.7185,1.2893;.3076,-.5574,1.4971;1.0634,.1411,1.2715;-.5151,-.0413,1.7696;-.3065,2.8274,-.3612;-2.4213,1.1678,-.8982;-1.7183,.9508,1.9953;-2.2848,.8574,1.179;1.9686,1.1979,.9612;1.397,1.9798,.7492;-2.2773,.77,2.754;2.4512,.9563,.1567;.1277,3.0594,.4796;-.5172,2.8435,1.1609;-2.9574,.6252,-.2883;-2.7136,-.282,-.4963;-1.1211,2.0612,-1.8184;-.5108,1.3826,-2.2166;-1.4034,2.6308,-2.5371;.399,.1491,-2.7945;-.0069,-.6187,-2.3774;1.3108,.1359,-2.4609;2.8016,-.2815,-1.3325;2.4435,-1.0547,-.8662;3.6752,-.5276,-1.643; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084021/Gau-6602.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084021/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3/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/ CONF3 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 R30 1 1 1 1 2 5 5 6 7 8 8 9 9 10 10 11 12 12 13 15 16 18 20 20 21 23 23 25 26 26 2 3 4 5 27 6 7 12 10 16 20 18 20 11 14 18 13 15 16 26 17 19 21 22 23 24 25 26 27 28 1.4007 1.4104 1.3607 1.5122 1.8414 1.0536 1.0087 1.4256 1.5756 0.9744 1.8369 0.9767 1.8262 0.998 0.9596 1.6307 0.9915 0.9688 1.688 1.9679 0.9626 0.9622 0.9957 0.9595 1.6381 0.9634 0.971 1.9158 0.9713 0.9592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 12 8 8 13 9 9 11 8 8 8 9 9 21 21 21 24 23 15 15 15 25 25 27 2 1 1 1 1 1 1 2 5 5 5 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 25 26 26 26 26 26 26 27 3 4 5 4 5 5 27 6 7 7 11 14 14 13 15 15 26 13 17 17 11 19 19 9 21 22 21 22 22 24 25 25 26 25 27 28 27 28 28 26 108.678 112.9566 106.5193 110.0521 109.6713 108.8754 123.2154 119.9847 116.1859 107.6845 104.9183 116.0702 107.3574 105.3715 108.1908 107.8361 150.9272 108.7012 104.9933 104.3185 104.8576 104.4609 102.9582 96.8926 109.246 118.4925 107.7302 117.2861 106.5777 102.3202 114.241 103.6549 159.4022 99.7926 94.1161 124.6467 99.7447 125.0225 106.6806 161.9601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 16 18 10 12 20 5 5 16 18 10 12 20 6 7 8 9 11 13 21 6 7 8 9 11 13 21 12 10 20 20 18 16 23 12 10 20 20 18 16 23 9 8 1 1 1 3 4 9 8 1 1 1 3 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.7073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.6242 169.0862 168.9213 171.2336 168.7739 174.8652 176.0267 179.7323 178.4618 185.3237 185.7231 172.2209 176.915 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 13 13 13 17 17 17 11 11 11 19 19 19 6 13 12 12 12 8 8 9 9 22 22 21 24 23 23 23 15 25 28 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 12 12 15 15 15 20 20 20 20 20 20 23 23 25 25 25 26 26 26 2 2 2 5 5 5 5 5 5 27 10 10 10 10 12 12 12 12 18 18 18 18 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 15 15 26 26 26 23 23 23 23 23 23 25 25 26 26 26 27 27 27 27 27 27 6 7 6 7 6 7 26 11 14 11 14 13 15 13 15 9 19 9 19 8 17 8 17 9 21 22 9 21 22 8 21 22 8 21 22 26 26 25 27 28 24 25 24 25 24 25 26 26 15 27 28 2 2 2 56.7523 179.1817 -61.3403 36.2113 168.6318 -81.2251 51.1954 158.3078 -69.2717 5.1313 -28.8367 90.7475 104.8537 -135.562 110.3744 -4.062 -23.3425 -137.7789 -78.4526 29.13 158.0854 -94.3321 -71.1011 38.2894 41.582 150.9726 97.3131 -12.8392 -136.2625 -10.7886 -120.941 115.6358 -11.4349 99.8936 -138.6738 -116.6345 -5.306 116.1267 2.0459 -111.4598 77.7657 -22.8736 -136.423 97.2023 -13.1894 -5.6526 -116.0443 -131.4575 118.1508 90.7403 -19.7596 -77.4999 18.4436 136.8671 46.5335 -54.1497 174.6008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 959.6425431473 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= 1.94D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 25 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00258 0.00277 0.00376 0.00481 0.00638 0.00734 0.00964 0.01026 0.01130 0.01270 0.01425 0.01790 0.01918 0.02321 0.02635 0.02707 0.03089 0.03237 0.03372 0.03469 0.03683 0.04091 0.04385 0.04752 0.04926 0.05038 0.05222 0.05488 0.05828 0.06160 0.06199 0.06546 0.06900 0.07122 0.07566 0.07725 0.07941 0.08377 0.08632 0.09020 0.09411 0.09975 0.10091 0.10564 0.10974 0.12071 0.12258 0.12470 0.12621 0.13416 0.13844 0.15601 0.16488 0.17567 0.19646 0.21168 0.22921 0.28578 0.37823 0.39162 0.43210 0.45801 0.46824 0.47347 0.48409 0.50843 0.51296 0.51870 0.52085 0.53032 0.53378 0.54852 0.55165 0.55540 0.55607 0.55658 0.59024 -4.01899260e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.66045 2.70739 2.57443 2.86459 3.42056 1.98350 1.88464 2.74271 3.14359 1.84271 3.53137 1.84706 3.52533 1.89034 1.81871 3.10731 1.87010 1.83730 3.26779 3.62028 1.83287 1.82912 1.87790 1.81820 3.17629 1.83335 1.83666 3.67133 1.84270 1.81849 1.89259 1.98947 1.84574 1.93002 1.89199 1.91014 2.27193 2.02503 2.01920 1.88238 1.82587 2.11268 1.88480 1.82564 1.93102 1.89630 2.65781 1.95737 1.83347 1.83230 1.88867 1.82665 1.78402 1.61433 1.83196 2.16948 1.79990 2.12832 1.87112 1.82566 2.12373 1.81201 2.70096 1.62164 1.67884 2.22217 1.75983 2.20537 1.86910 2.72244 3.05765 2.90439 2.87949 2.87039 2.94199 2.91025 2.92538 3.08724 3.14666 3.14688 3.25444 3.29576 2.91517 3.09237 0.91426 3.07216 -1.11192 0.64056 2.87183 -1.38603 0.84525 2.79077 -1.26114 0.15823 -0.38847 1.77993 1.81995 -2.29483 1.90868 -0.11669 -0.35669 -2.38205 -1.59552 0.28820 2.41596 -1.98350 -1.45043 0.47557 0.55060 2.47660 1.75071 -0.05275 -2.21431 -0.15204 -1.95549 2.16613 -0.05345 1.77860 -2.39239 -1.87517 -0.04312 2.06907 -0.03132 -2.02615 1.44255 -0.32427 -2.36679 1.45125 -0.53573 -0.18731 -2.17429 -2.43245 1.86375 1.78184 -0.26348 -1.28306 0.40768 2.51645 0.71225 -0.93141 3.01908 -0.00003 0.00007 -0.00000 -0.00004 0.00003 -0.00007 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00005 -0.00002 -0.00007 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00005 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00000 -0.00003 -0.00001 0.00003 0.00000 -0.00004 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00014 -0.00020 0.00003 -0.00009 -0.00011 -0.00001 -0.00004 0.00031 0.00041 0.00002 0.00081 0.00006 0.00037 -0.00005 0.00000 0.00049 -0.00003 -0.00002 0.00055 0.00028 0.00006 0.00002 -0.00004 0.00001 0.00043 0.00007 0.00004 -0.00026 0.00002 0.00002 0.00009 -0.00003 -0.00003 0.00012 -0.00013 -0.00004 0.00022 -0.00026 -0.00032 -0.00011 -0.00029 0.00024 0.00006 -0.00002 -0.00009 -0.00026 0.00026 -0.00033 -0.00017 -0.00001 -0.00021 -0.00015 -0.00034 0.00027 -0.00014 0.00004 0.00020 -0.00021 -0.00011 -0.00012 -0.00022 -0.00003 -0.00002 0.00018 -0.00001 -0.00048 0.00013 0.00028 -0.00006 -0.00042 0.00021 0.00033 -0.00038 -0.00065 0.00067 0.00006 0.00057 0.00006 0.00058 -0.00094 -0.00092 0.00044 0.00024 -0.00004 -0.00075 -0.00054 -0.00063 0.00017 -0.00057 0.00014 -0.00061 0.00010 -0.00065 0.00055 0.00068 0.00080 0.00021 0.00033 0.00006 0.00037 0.00073 0.00104 -0.00031 -0.00059 -0.00074 -0.00102 -0.00054 -0.00081 -0.00073 -0.00099 0.00034 0.00015 0.00015 0.00069 0.00050 0.00050 -0.00057 -0.00063 -0.00104 -0.00003 -0.00010 -0.00050 -0.00099 -0.00077 0.00070 0.00056 0.00090 0.00012 0.00021 -0.00028 -0.00019 -0.00014 -0.00004 -0.00041 -0.00009 0.00040 0.00043 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0.00002 0.00010 -0.00006 0.00071 0.00078 0.00090 0.00042 0.00049 0.00061 -0.00002 0.00003 0.00009 0.00005 0.00003 -0.00054 -0.00064 -0.00036 -0.00045 -0.00024 -0.00033 0.00024 -0.00010 0.00039 0.00042 0.00071 -0.00034 -0.00018 -0.00052 0.00004 0.00002 0.00001 -0.00024 0.00031 -0.00011 -0.00006 0.00038 0.00051 -0.00002 0.00096 0.00001 0.00014 -0.00013 -0.00002 0.00057 -0.00000 -0.00001 0.00028 0.00011 0.00002 -0.00002 -0.00011 -0.00001 0.00058 0.00002 0.00000 -0.00008 -0.00001 -0.00000 0.00001 -0.00006 0.00003 0.00005 -0.00008 0.00005 0.00030 -0.00027 -0.00026 -0.00002 0.00008 0.00038 0.00009 -0.00011 -0.00018 -0.00006 0.00055 -0.00033 -0.00006 -0.00022 -0.00018 -0.00003 -0.00007 0.00021 -0.00003 0.00007 0.00009 -0.00030 -0.00001 0.00001 0.00002 0.00000 -0.00008 0.00001 0.00004 -0.00069 0.00019 0.00051 -0.00001 -0.00074 -0.00007 0.00041 0.00000 -0.00078 0.00007 0.00006 -0.00010 0.00011 0.00017 -0.00050 -0.00051 -0.00001 0.00014 0.00011 -0.00084 -0.00082 -0.00077 0.00003 -0.00052 0.00005 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2.90480 2.87949 2.86961 2.94206 2.91031 2.92528 3.08736 3.14683 3.14638 3.25393 3.29575 2.91531 3.09248 0.91342 3.07134 -1.11269 0.64059 2.87131 -1.38598 0.84474 2.79079 -1.26169 0.15911 -0.38825 1.78062 1.81978 -2.29453 1.90885 -0.11628 -0.35589 -2.38102 -1.59600 0.28763 2.41488 -1.98467 -1.45099 0.47475 0.54975 2.47549 1.75100 -0.05257 -2.21430 -0.15132 -1.95489 2.16657 -0.05331 1.77875 -2.39253 -1.87479 -0.04273 2.06918 -0.03233 -2.02689 1.44335 -0.32367 -2.36586 1.45083 -0.53615 -0.18795 -2.17493 -2.43283 1.86338 1.78167 -0.26367 -1.28228 0.40853 2.51781 0.71168 -0.93201 3.01776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000018 0.001303 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.837386e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 5 5 6 7 8 8 9 9 10 10 11 12 12 13 15 16 18 20 20 21 23 23 25 26 26 2 3 4 5 27 6 7 12 10 16 20 18 20 11 14 18 13 15 16 26 17 19 21 22 23 24 25 26 27 28 1.4079 1.4327 1.3623 1.5159 1.8101 1.0496 0.9973 1.4514 1.6635 0.9751 1.8687 0.9774 1.8655 1.0003 0.9624 1.6443 0.9896 0.9723 1.7292 1.9158 0.9699 0.9679 0.9937 0.9621 1.6808 0.9702 0.9719 1.9428 0.9751 0.9623 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 12 8 8 13 9 9 11 8 8 8 9 9 21 21 21 24 23 15 15 15 25 25 27 2 1 1 1 1 1 1 2 5 5 5 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 25 26 26 26 26 26 26 27 3 4 5 4 5 5 27 6 7 7 11 14 14 13 15 15 26 13 17 17 11 19 19 9 21 22 21 22 22 24 25 25 26 25 27 28 27 28 28 26 108.4372 113.9883 105.7529 110.5821 108.403 109.4429 130.1718 116.0256 115.6916 107.8522 104.6145 121.0475 107.9914 104.6016 110.6395 108.6498 152.2816 112.149 105.05 104.9829 108.2127 104.6596 102.2169 92.4943 104.9633 124.3021 103.1268 121.9437 107.2074 104.6027 121.6809 103.8203 154.7536 92.9128 96.1904 127.3207 100.8307 126.3584 107.0913 155.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 16 18 10 12 20 5 5 16 18 10 12 6 7 8 9 11 13 21 6 7 8 9 11 13 12 10 20 20 18 16 23 12 10 20 20 18 16 9 8 1 1 1 3 4 9 8 1 1 1 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.1905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.4092 164.9827 164.4612 168.5634 166.745 167.6122 176.886 180.2902 180.3029 186.4657 188.833 167.0271 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 13 13 13 17 17 17 11 11 11 19 19 19 6 13 12 12 12 8 8 9 9 22 22 21 24 23 23 23 15 25 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 12 12 15 15 15 20 20 20 20 20 20 23 23 25 25 25 26 26 2 2 2 5 5 5 5 5 5 27 10 10 10 10 12 12 12 12 18 18 18 18 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 15 15 26 26 26 23 23 23 23 23 23 25 25 26 26 26 27 27 27 27 27 6 7 6 7 6 7 26 11 14 11 14 13 15 13 15 9 19 9 19 8 17 8 17 9 21 22 9 21 22 8 21 22 8 21 22 26 26 25 27 28 24 25 24 25 24 25 26 26 15 27 28 2 2 52.3832 176.0215 -63.7084 36.7014 164.5438 -79.4134 48.429 159.8995 -72.2581 9.0659 -22.2578 101.9826 104.2754 -131.4842 109.3594 -6.6856 -20.4366 -136.4816 -91.4167 16.5128 138.4245 -113.6461 -83.1035 27.2482 31.5471 141.8988 100.3081 -3.0221 -126.8707 -8.711 -112.0413 124.1101 -3.0625 101.9063 -137.074 -107.4395 -2.4706 118.5491 -1.7943 -116.0897 82.652 -18.5795 -135.607 83.1506 -30.6948 -10.7321 -124.5776 -139.3694 106.7852 102.0919 -15.0961 -73.5142 23.3586 144.182 40.8088 -53.3656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0306141776 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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5.863533 2.813042 3.363953 6.724023 1.915768 4.745300 5.205207 5.889466 5.381042 4.856498 4.034197 5.507298 2.852152 2.972132 1.942784 0.000000 2.923389 1.810082 3.261585 4.085313 3.343105 2.894267 4.191060 5.006353 5.498437 5.560270 5.614265 2.935445 3.611045 6.414952 2.241407 5.002717 5.293048 5.682977 5.066669 5.135447 4.329766 5.874031 3.064437 2.866595 2.331785 0.975117 0.000000 4.468043 3.348073 4.662363 5.642318 4.715129 4.049994 5.514556 5.565897 6.472952 6.760364 6.823521 3.545914 4.146155 7.652179 2.613733 5.584111 6.094353 6.832468 6.302431 5.689172 4.837295 6.268879 3.577913 3.772591 2.630039 0.962304 1.558345 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.77D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 -8.90225718e-01 1.09536238e+00 -1.17012416e-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 0.000230674 -0.000125863 0.003514913 0.008734261 0.001523346 -0.003027545 -0.004782151 0.006537919 -0.007982742 -0.003587216 -0.004980525 0.005217924 -0.000259650 0.002137775 0.001826660 -0.002748063 -0.003323280 0.000037162 0.002452184 -0.002545578 -0.001298371 -0.001901284 -0.000459904 -0.002412830 0.000967788 0.000947990 -0.001966279 0.001732887 0.002335283 -0.000415235 -0.001730008 0.000091958 -0.000190126 0.001628530 0.001008975 0.000568229 0.001157806 0.000440096 -0.000481942 -0.001874400 0.000429043 0.002608972 0.001861605 -0.000161995 -0.002458115 0.002473025 0.000896832 0.000250532 -0.003245353 -0.000953477 0.003040477 -0.001366475 0.001903743 0.001691142 0.001681833 -0.004266790 -0.001485141 -0.000752924 0.000746180 0.003480380 0.000615248 -0.000294923 -0.001552666 -0.000871901 0.002082867 -0.002562165 -0.000367060 0.002324619 -0.001285629 -0.002229637 -0.004411323 0.002904869 0.003336737 -0.000311148 0.000470204 -0.002758967 0.003929965 0.000506840 -0.001458169 -0.004790988 0.002335224 0.003060679 -0.000710798 -0.001334740 0.008734261 0.002654847 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.517145605289 -936.517146989701 -0.000001384412 -936.517146973097 0.000000016604 -936.517147017850 -0.000000044753 -936.517147018134 -0.000000000284 -936.517147018279 -0.000000000144 -936.517147018 6 9.336394132005e+02 -4.146584395389e+03 1.313427643166e+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) PT16868.900S Fri May 5 10:25:03 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 0.959690 -0.417094 -0.460373 -0.292097 -0.873905 0.536480 0.509415 0.358796 0.358721 -0.778910 0.409005 -0.719275 0.417358 0.312544 0.346445 -0.593472 0.277386 -0.558418 0.262158 -0.782574 0.432120 0.302624 -0.591680 0.276812 0.357440 -0.658825 0.291829 0.317799 -0.00000 -24.66488 -24.66366 -24.64368 -19.18005 -19.17193 -19.16258 -19.15592 -19.14348 -19.14253 -19.14145 -19.13054 -6.87983 -1.21680 -1.17640 -1.16774 -1.08129 -1.06169 -1.05326 -1.04707 -1.03428 -1.02955 -1.02601 -1.01515 -0.61065 -0.59849 -0.58975 -0.57696 -0.57287 -0.56217 -0.55884 -0.55112 -0.54251 -0.53681 -0.51875 -0.50923 -0.46614 -0.45454 -0.44853 -0.43617 -0.43473 -0.42383 -0.42054 -0.41477 -0.40664 -0.40328 -0.39476 -0.38780 -0.38252 -0.37767 -0.36516 -0.36085 -0.35267 -0.34532 -0.34010 -0.33852 -0.32561 -0.02279 -0.00316 0.01330 0.03131 0.04658 0.05770 0.06440 0.06971 0.07424 0.09397 0.09779 0.11103 0.11517 0.12416 0.12983 0.13530 0.14031 0.14450 0.15279 0.15585 0.16608 0.16768 0.18101 0.18463 0.18642 0.19412 0.19945 0.20426 0.20740 0.21300 0.21863 0.22153 0.22800 0.23514 0.23833 0.24094 0.24711 0.25136 0.25497 0.26044 0.26431 0.27030 0.27198 0.28252 0.28927 0.29618 0.30547 0.30977 0.31342 0.31651 0.31776 0.33051 0.34628 0.36033 0.36505 0.38248 0.39789 0.40746 0.41244 0.42581 0.43166 0.44270 0.45638 0.46278 0.47588 0.48703 0.49808 0.50020 0.50878 0.52316 0.52783 0.53501 0.54446 0.54496 0.55910 0.56179 0.57763 0.58647 0.59167 0.60930 0.61259 0.62555 0.64292 0.66219 0.66357 0.68248 0.70343 0.77867 0.91072 0.91898 0.93291 0.94584 0.94971 0.95924 0.96302 0.97239 0.97619 0.98229 1.00471 1.01065 1.02755 1.03410 1.04034 1.04743 1.05082 1.05951 1.06170 1.07461 1.08733 1.09621 1.09863 1.11323 1.15672 1.17297 1.22963 1.24294 1.24904 1.27023 1.27198 1.28819 1.29075 1.29529 1.31264 1.32086 1.32532 1.34038 1.34879 1.35947 1.37450 1.37953 1.38628 1.39945 1.40534 1.41633 1.42295 1.42676 1.43583 1.44020 1.45717 1.47265 1.48006 1.48787 1.50909 1.51486 1.53064 1.53701 1.54620 1.56393 1.58751 1.59069 1.61209 1.64159 1.65356 1.67149 1.68663 1.69913 1.71676 1.74173 1.74439 1.76074 1.78202 1.79065 1.81884 1.82654 1.86482 1.97544 1.99507 2.01056 2.01620 2.01989 2.06788 2.08409 2.11268 2.14125 2.15259 2.20579 2.21723 2.22516 2.25362 2.27279 2.29088 2.29943 2.32063 2.34478 2.35530 2.38932 2.41120 2.43103 2.47153 2.50691 2.51540 2.56075 2.60732 2.64512 2.65237 2.67399 2.67616 2.70630 2.73565 2.77266 2.80398 2.81631 2.86735 2.89697 3.04327 3.05396 3.05541 3.09799 3.10042 3.10758 3.12102 3.12306 3.12443 3.15470 3.16682 3.17580 3.18399 3.19277 3.22768 3.27650 3.28280 3.28793 3.29807 3.32038 3.32981 3.34477 3.35247 3.44299 3.62603 3.64762 3.66666 3.68112 3.70461 3.72162 3.74489 3.77078 3.77516 3.79767 3.79950 3.81426 3.82268 3.83446 3.86161 3.87302 3.88025 3.88595 3.89960 3.90237 3.91973 3.92216 3.93402 3.94898 3.97658 4.07423 4.23761 4.25646 4.38079 4.63849 4.65738 4.96997 4.97402 4.98823 4.99889 5.00354 5.01116 5.02807 5.09967 5.31613 5.37389 5.38071 5.38633 5.42901 5.44233 5.47018 5.51547 5.61141 5.62357 5.63048 5.64963 5.65612 5.67045 5.70816 5.76645 6.32015 6.32978 6.35634 6.39153 6.41484 6.45801 6.51610 6.63363 6.65130 14.54838 49.87141 49.88559 49.89416 49.90005 49.91040 49.92014 49.93532 49.95226 66.82571 66.83768 66.84391 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 0.957151 -0.416225 -0.472070 -0.268838 -0.816265 0.526409 0.471280 0.360551 0.353669 -0.783290 0.397803 -0.703929 0.393870 0.322917 0.357447 -0.619999 0.303689 -0.557482 0.264891 -0.767354 0.404582 0.316450 -0.588000 0.265944 0.348486 -0.670409 0.297565 0.321156 -0.00000 -7.92223987e-01 1.08824485e+00 1.07311956e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0136 2.7660 0.0273 3.4215 -72.1418 -63.8146 -82.9683 12.7193 3.8105 -8.3306 0.8331 9.1603 -9.9934 12.7193 3.8105 -8.3306 -9.2906 23.3617 -17.9229 -0.2924 49.1020 -13.2578 1.1953 -16.6377 21.0488 24.7311 -1381.3216 -967.1079 -835.6822 38.0111 70.4169 153.3675 -42.1377 3.4395 -24.8095 -335.6675 -385.2360 -331.5239 -81.4256 -4.8821 -2.1949 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.517147 9.18E-9 3.404E-5 6.4284756,-10.1587014,3.7302258,-6.3608925,-8.1726843,-0.5686032 C01 [X(B1F3H16O8)] 0.2630574 1.0643133 -0.7810562 0.000057833 0.000039877 0.000091131 -0.000047245 -0.000000322 0.000038106 -0.000027787 0.000011880 -0.000061100 0.000005585 -0.000012322 -0.000019119 0.000030869 0.000023380 -0.000050100 -0.000047417 -0.000069675 0.000032706 0.000017256 0.000007573 0.000007602 0.000025632 0.000010043 0.000029513 -0.000021533 -0.000011732 0.000009610 -0.000022492 -0.000049536 -0.000040889 0.000019179 0.000048205 0.000083553 0.000043901 0.000059327 -0.000020224 -0.000030291 0.000003055 -0.000000596 -0.000002181 0.000017994 -0.000027564 -0.000015441 -0.000042243 0.000026240 -0.000058625 0.000003831 0.000007615 0.000042800 -0.000007478 -0.000009286 0.000047141 -0.000028569 -0.000044266 -0.000018656 0.000022520 -0.000001040 0.000052993 -0.000046319 -0.000026054 -0.000045332 0.000048368 0.000003012 -0.000014710 -0.000004698 0.000016814 -0.000005247 -0.000028934 0.000033611 0.000015298 0.000015410 -0.000023885 -0.000013705 -0.000029011 0.000000640 -0.000028081 -0.000008224 -0.000043439 0.000026387 0.000003651 -0.000057020 0.000013868 0.000023951 0.000044431 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:.1023,-1.7656,.6218;1.3754,-2.1056,.1261;-.7049,-1.3157,-.4729;-.5192,-2.776,1.2916;.3255,-.5986,1.5632;1.0643,.0897,1.2764;-.4908,-.0838,1.8148;-.4326,2.8509,-.3317;-2.453,1.1841,-.9764;-1.7196,1.0276,1.9632;-2.2915,.8809,1.1557;1.9799,1.1377,.8645;1.3976,1.9107,.6578;-2.2929,1.0334,2.7363;2.4539,.8803,.0555;.0062,2.9302,.5355;-.6279,2.5664,1.1728;-2.8678,.5587,-.3502;-2.457,-.295,-.5484;-1.2139,2.2217,-1.9083;-.5743,1.5475,-2.2603;-1.472,2.7819,-2.6467;.3575,.1895,-2.5963;-.0222,-.5108,-2.0425;1.307,.1585,-2.3912;2.8637,-.3563,-1.3491;2.5252,-1.1491,-.8934;3.7337,-.5788,-1.6951; Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 8h2O-BF3/ CONF3 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:.1023,-1.7656,.6218;1.3754,-2.1056,.1261;-.7049,-1.3157,-.4729;-.5192,-2.776,1.2916;.3255,-.5986,1.5632;1.0643,.0897,1.2764;-.4908,-.0838,1.8148;-.4326,2.8509,-.3317;-2.453,1.1841,-.9764;-1.7196,1.0276,1.9632;-2.2915,.8809,1.1557;1.9799,1.1377,.8645;1.3976,1.9107,.6578;-2.2929,1.0334,2.7363;2.4539,.8803,.0555;.0062,2.9302,.5355;-.6279,2.5664,1.1728;-2.8678,.5587,-.3502;-2.457,-.295,-.5484;-1.2139,2.2217,-1.9083;-.5743,1.5475,-2.2603;-1.472,2.7819,-2.6467;.3575,.1895,-2.5963;-.0222,-.5108,-2.0425;1.307,.1585,-2.3912;2.8637,-.3563,-1.3491;2.5252,-1.1491,-.8934;3.7337,-.5788,-1.6951; Optimization 8h2O-BF3/ CONF3 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/CONF3/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 5 5 6 7 8 8 9 9 10 10 11 12 12 13 15 16 18 20 20 21 23 23 25 26 26 2 3 4 5 27 6 7 12 10 16 20 18 20 11 14 18 13 15 16 26 17 19 21 22 23 24 25 26 27 28 1.4079 1.4327 1.3623 1.5159 1.8101 1.0496 0.9973 1.4514 1.6635 0.9751 1.8687 0.9774 1.8655 1.0003 0.9624 1.6443 0.9896 0.9723 1.7292 1.9158 0.9699 0.9679 0.9937 0.9621 1.6808 0.9702 0.9719 1.9428 0.9751 0.9623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A39 A40 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 12 8 8 13 9 9 11 8 8 8 9 9 21 21 21 24 23 15 15 15 25 25 27 2 1 1 1 1 1 1 2 5 5 5 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 25 26 26 26 26 26 26 27 3 4 5 4 5 5 27 6 7 7 11 14 14 13 15 15 26 13 17 17 11 19 19 9 21 22 21 22 22 24 25 25 26 25 27 28 27 28 28 26 108.4372 113.9883 105.7529 110.5821 108.403 109.4429 130.1718 116.0256 115.6916 107.8522 104.6145 121.0475 107.9914 104.6016 110.6395 108.6498 152.2816 112.149 105.05 104.9829 108.2127 104.6596 102.2169 92.4943 104.9633 124.3021 103.1268 121.9437 107.2074 104.6027 121.6809 103.8203 154.7536 92.9128 96.1904 127.3207 100.8307 126.3584 107.0913 155.9843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 16 18 10 12 20 5 5 16 18 10 12 20 6 7 8 9 11 13 21 6 7 8 9 11 13 21 12 10 20 20 18 16 23 12 10 20 20 18 16 23 9 8 1 1 1 3 4 9 8 1 1 1 3 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.1905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.4092 164.9827 164.4612 168.5634 166.745 167.6122 176.886 180.2902 180.3029 186.4657 188.833 167.0271 177.1799 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 13 13 13 17 17 17 11 11 11 19 19 19 6 13 12 12 12 8 8 9 9 22 22 21 24 23 23 23 15 25 28 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 12 12 15 15 15 20 20 20 20 20 20 23 23 25 25 25 26 26 26 2 2 2 5 5 5 5 5 5 27 10 10 10 10 12 12 12 12 18 18 18 18 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 15 15 26 26 26 23 23 23 23 23 23 25 25 26 26 26 27 27 27 27 27 27 6 7 6 7 6 7 26 11 14 11 14 13 15 13 15 9 19 9 19 8 17 8 17 9 21 22 9 21 22 8 21 22 8 21 22 26 26 25 27 28 24 25 24 25 24 25 26 26 15 27 28 2 2 2 52.3832 176.0215 -63.7084 36.7014 164.5438 -79.4134 48.429 159.8995 -72.2581 9.0659 -22.2578 101.9826 104.2754 -131.4842 109.3594 -6.6856 -20.4366 -136.4816 -91.4167 16.5128 138.4245 -113.6461 -83.1035 27.2482 31.5471 141.8988 100.3081 -3.0221 -126.8707 -8.711 -112.0413 124.1101 -3.0625 101.9063 -137.074 -107.4395 -2.4706 118.5491 -1.7943 -116.0897 82.652 -18.5795 -135.607 83.1506 -30.6948 -10.7321 -124.5776 -139.3694 106.7852 102.0919 -15.0961 -73.5142 23.3586 144.182 40.8088 -53.3656 172.9807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00061 0.00092 0.00201 0.00245 0.00268 0.00317 0.00378 0.00406 0.00470 0.00519 0.00538 0.00582 0.00632 0.00743 0.00782 0.00837 0.00951 0.00979 0.01077 0.01081 0.01196 0.01304 0.01353 0.01446 0.01539 0.01557 0.01721 0.01853 0.01880 0.02110 0.02225 0.02253 0.02363 0.02557 0.02753 0.02858 0.02932 0.03242 0.03303 0.03556 0.04038 0.04772 0.04985 0.05508 0.05951 0.06372 0.07085 0.07303 0.07851 0.08216 0.08522 0.09643 0.10813 0.11466 0.12385 0.17635 0.18089 0.23492 0.26124 0.29373 0.30857 0.40259 0.41129 0.41439 0.42339 0.43680 0.46950 0.47916 0.48084 0.48927 0.49979 0.50093 0.50327 0.51594 0.53922 0.53974 0.53999 Angle between quadratic step and forces= 73.15 degrees. 1 2 3 0.00220416 0.00001172 0.00000000 0.00001509 0.00000346 0.00000346 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.66045 2.70739 2.57443 2.86459 3.42056 1.98350 1.88464 2.74271 3.14359 1.84271 3.53137 1.84706 3.52533 1.89034 1.81871 3.10731 1.87010 1.83730 3.26779 3.62028 1.83287 1.82912 1.87790 1.81820 3.17629 1.83335 1.83666 3.67133 1.84270 1.81849 1.89259 1.98947 1.84574 1.93002 1.89199 1.91014 2.27193 2.02503 2.01920 1.88238 1.82587 2.11268 1.88480 1.82564 1.93102 1.89630 2.65781 1.95737 1.83347 1.83230 1.88867 1.82665 1.78402 1.61433 1.83196 2.16948 1.79990 2.12832 1.87112 1.82566 2.12373 1.81201 2.70096 1.62164 1.67884 2.22217 1.75983 2.20537 1.86910 2.72244 3.05765 2.90439 2.87949 2.87039 2.94199 2.91025 2.92538 3.08724 3.14666 3.14688 3.25444 3.29576 2.91517 3.09237 0.91426 3.07216 -1.11192 0.64056 2.87183 -1.38603 0.84525 2.79077 -1.26114 0.15823 -0.38847 1.77993 1.81995 -2.29483 1.90868 -0.11669 -0.35669 -2.38205 -1.59552 0.28820 2.41596 -1.98350 -1.45043 0.47557 0.55060 2.47660 1.75071 -0.05275 -2.21431 -0.15204 -1.95549 2.16613 -0.05345 1.77860 -2.39239 -1.87517 -0.04312 2.06907 -0.03132 -2.02615 1.44255 -0.32427 -2.36679 1.45125 -0.53573 -0.18731 -2.17429 -2.43245 1.86375 1.78184 -0.26348 -1.28306 0.40768 2.51645 0.71225 -0.93141 3.01908 -0.00003 0.00007 -0.00000 -0.00004 0.00003 -0.00007 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00005 -0.00002 -0.00007 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00005 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00000 -0.00003 -0.00001 0.00003 0.00000 -0.00004 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00038 -0.00001 -0.00012 0.00398 -0.00039 -0.00011 0.00106 0.00046 -0.00012 0.00149 -0.00007 -0.00029 -0.00026 -0.00004 0.00101 0.00004 0.00006 0.00001 -0.00107 -0.00003 -0.00007 -0.00023 -0.00002 0.00124 -0.00007 -0.00009 -0.00012 -0.00014 0.00000 -0.00006 0.00003 0.00000 -0.00015 0.00002 0.00016 0.00078 -0.00064 0.00015 0.00010 0.00088 0.00182 -0.00006 -0.00029 -0.00214 -0.00007 0.00509 -0.00150 0.00011 -0.00100 0.00003 0.00008 0.00009 -0.00022 0.00252 -0.00013 -0.00045 -0.00151 0.00016 0.00035 -0.00064 0.00003 -0.00088 0.00169 0.00021 -0.00850 0.00051 0.00618 0.00001 -0.00376 -0.00072 -0.00056 0.00002 0.00003 -0.00108 0.00056 -0.00100 0.00111 -0.00034 -0.00015 0.00004 -0.00004 -0.00002 -0.00008 -0.00444 -0.00466 -0.00443 0.00010 -0.00024 0.00015 -0.00018 0.00023 -0.00011 0.00879 0.00043 0.00262 -0.00053 0.00166 0.00062 0.00206 0.00119 0.00264 -0.00033 -0.00031 -0.00307 -0.00306 -0.00219 -0.00295 -0.00486 -0.00562 0.00026 0.00067 -0.00235 0.00187 0.00228 -0.00075 0.00040 0.00291 0.00190 0.00027 0.00278 0.00177 -0.00413 -0.00259 0.00356 0.00283 0.00696 -0.00273 -0.00253 -0.00250 -0.00230 -0.00041 -0.00021 -0.00637 -0.00648 0.00941 0.01000 0.01461 -0.00655 -0.00838 -0.01602 -0.00028 0.00038 -0.00001 -0.00012 0.00398 -0.00039 -0.00011 0.00105 0.00046 -0.00012 0.00149 -0.00006 -0.00029 -0.00026 -0.00004 0.00102 0.00004 0.00006 0.00001 -0.00107 -0.00003 -0.00007 -0.00023 -0.00002 0.00123 -0.00007 -0.00009 -0.00012 -0.00014 0.00000 -0.00006 0.00004 0.00000 -0.00015 0.00002 0.00016 0.00077 -0.00064 0.00015 0.00010 0.00089 0.00181 -0.00006 -0.00029 -0.00215 -0.00007 0.00509 -0.00150 0.00011 -0.00100 0.00003 0.00008 0.00009 -0.00022 0.00252 -0.00013 -0.00046 -0.00151 0.00015 0.00035 -0.00063 0.00003 -0.00089 0.00170 0.00021 -0.00850 0.00050 0.00618 -0.00000 -0.00375 -0.00071 -0.00056 0.00002 0.00003 -0.00108 0.00057 -0.00100 0.00111 -0.00034 -0.00015 0.00004 -0.00003 -0.00002 -0.00008 -0.00444 -0.00466 -0.00444 0.00009 -0.00025 0.00015 -0.00019 0.00023 -0.00011 0.00879 0.00043 0.00262 -0.00053 0.00166 0.00062 0.00206 0.00119 0.00263 -0.00033 -0.00031 -0.00308 -0.00306 -0.00219 -0.00295 -0.00486 -0.00562 0.00026 0.00067 -0.00235 0.00187 0.00228 -0.00075 0.00040 0.00291 0.00190 0.00027 0.00278 0.00177 -0.00413 -0.00259 0.00356 0.00284 0.00695 -0.00273 -0.00253 -0.00250 -0.00230 -0.00041 -0.00021 -0.00637 -0.00647 0.00941 0.01000 0.01461 -0.00654 -0.00838 -0.01602 2.66018 2.70777 2.57442 2.86447 3.42454 1.98311 1.88453 2.74377 3.14405 1.84259 3.53286 1.84700 3.52505 1.89008 1.81867 3.10832 1.87014 1.83737 3.26780 3.61921 1.83284 1.82905 1.87767 1.81818 3.17752 1.83328 1.83657 3.67121 1.84256 1.81849 1.89252 1.98951 1.84574 1.92987 1.89201 1.91030 2.27270 2.02439 2.01935 1.88248 1.82675 2.11449 1.88474 1.82535 1.92888 1.89623 2.66290 1.95587 1.83358 1.83130 1.88870 1.82673 1.78412 1.61411 1.83448 2.16935 1.79945 2.12681 1.87128 1.82601 2.12310 1.81204 2.70007 1.62333 1.67905 2.21366 1.76032 2.21155 1.86909 2.71869 3.05694 2.90383 2.87951 2.87042 2.94091 2.91081 2.92438 3.08836 3.14632 3.14673 3.25448 3.29572 2.91515 3.09229 0.90982 3.06749 -1.11636 0.64065 2.87159 -1.38588 0.84506 2.79100 -1.26125 0.16702 -0.38804 1.78256 1.81942 -2.29317 1.90930 -0.11463 -0.35550 -2.37943 -1.59585 0.28789 2.41289 -1.98656 -1.45262 0.47262 0.54574 2.47099 1.75097 -0.05208 -2.21666 -0.15017 -1.95321 2.16538 -0.05305 1.78151 -2.39049 -1.87490 -0.04034 2.07084 -0.03545 -2.02874 1.44611 -0.32143 -2.35984 1.44852 -0.53825 -0.18981 -2.17659 -2.43287 1.86354 1.77547 -0.26995 -1.27366 0.41769 2.53106 0.70571 -0.93979 3.00306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000018 0.010930 0.002205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.207472e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 963.0314129452 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) -0.0312209411 0.000000 1.407852 0.000000 1.432690 2.304446 0.000000 1.362331 2.323249 2.298010 0.000000 1.515875 2.332104 2.392014 2.351308 0.000000 2.189942 2.497887 2.857478 3.274146 1.049623 0.000000 2.145532 3.228319 2.607090 2.742731 0.997308 1.654735 0.000000 4.744203 5.295809 4.177844 5.857059 4.008016 3.528592 3.636381 0.000000 4.217220 5.166671 3.091647 4.956440 4.165036 4.317877 3.639848 2.697360 0.000000 3.594544 4.771928 3.529217 4.044680 2.643302 3.016884 1.663518 3.201225 3.033761 0.000000 3.608262 4.840009 3.161446 4.066058 3.033762 3.449906 2.146548 3.090093 2.159577 1.000323 0.000000 3.466053 3.380842 3.875063 4.663235 2.498005 1.451381 2.915413 3.191559 4.800177 3.860863 4.289035 0.000000 3.897985 4.051443 4.013539 5.103106 2.875023 1.951928 2.980418 2.283108 4.245635 3.493078 3.862375 0.989615 0.000000 4.247661 5.488455 4.282428 4.443538 3.300848 3.780526 2.311918 4.021998 3.719203 0.962418 1.587960 4.665979 4.325467 0.000000 3.584851 3.175526 3.883194 4.871964 2.998331 2.011615 3.563054 3.516323 5.023344 4.591195 4.871197 0.972258 1.593734 5.453556 0.000000 4.697567 5.234671 4.421526 5.780040 3.689213 3.120409 3.311762 0.975119 3.373747 2.938888 3.140637 2.686392 1.729239 3.704998 3.228494 0.000000 4.427556 5.190097 4.217228 5.344874 3.328456 3.001431 2.730304 1.543617 3.140157 2.045621 2.368225 2.989533 2.190484 2.750694 3.686297 0.969912 0.000000 3.894779 5.032954 2.864730 4.396841 3.898455 4.281063 3.278786 3.344398 0.977424 2.624934 1.644316 5.031073 4.586727 3.175318 5.346806 3.829969 3.371599 0.000000 3.175315 4.291964 2.029160 3.646423 3.506239 3.984698 3.081479 3.747311 1.539837 2.932818 2.077079 4.871958 4.602026 3.546999 5.085576 4.200551 3.807382 0.967927 0.000000 4.902295 5.437728 3.851250 5.974885 4.730211 4.458478 4.438409 1.868722 1.865527 4.082950 3.513800 4.366239 3.674436 4.914102 4.371303 2.821863 3.155260 2.815758 3.119042 0.000000 4.443107 4.779292 3.377772 5.595723 4.475988 4.161580 4.390269 2.332083 2.304290 4.406866 3.880979 4.056682 3.540580 5.308843 3.870152 3.172625 3.581580 3.144241 3.141659 0.993741 0.000000 5.817386 6.299550 4.701493 6.878176 5.690523 5.391825 5.392593 2.538581 2.511026 4.938698 4.329389 5.191116 4.462409 5.719080 5.131301 3.511907 3.917626 3.487832 3.852383 0.962150 1.574471 0.000000 3.774091 3.703405 2.811160 4.967770 4.233585 3.937942 4.500173 3.582669 3.392890 5.079939 4.644578 3.938099 3.825350 6.014379 3.450251 4.176454 4.563659 3.947582 3.514229 2.659355 1.680820 3.173330 0.000000 2.947675 3.033117 1.891385 4.061374 3.623476 3.543484 3.909004 3.794211 3.149229 4.614483 4.161080 3.895756 3.894993 5.511546 3.530990 4.299659 4.491582 3.479202 2.864789 2.984007 2.142105 3.648108 0.970167 0.000000 3.772483 3.386401 3.146490 5.050704 4.144102 3.676286 4.580485 3.810073 4.146172 5.373713 5.104038 3.465745 3.517763 6.325790 2.796936 4.235545 4.716401 4.664192 4.215367 3.293136 2.342156 3.830181 0.971918 1.528507 0.000000 3.673720 2.729789 3.797790 4.926795 3.870768 3.214090 4.619228 4.710270 5.547888 5.821859 5.863533 2.813042 3.363953 6.724023 1.915768 4.745300 5.205207 5.889466 5.381042 4.856498 4.034197 5.507298 2.852152 2.972132 1.942784 0.000000 2.923389 1.810082 3.261585 4.085313 3.343105 2.894267 4.191060 5.006353 5.498437 5.560270 5.614265 2.935445 3.611045 6.414952 2.241407 5.002717 5.293048 5.682977 5.066669 5.135447 4.329766 5.874031 3.064437 2.866595 2.331785 0.975117 0.000000 4.468043 3.348073 4.662363 5.642318 4.715129 4.049994 5.514556 5.565897 6.472952 6.760364 6.823521 3.545914 4.146155 7.652179 2.613733 5.584111 6.094353 6.832468 6.302431 5.689172 4.837295 6.268879 3.577913 3.772591 2.630039 0.962304 1.558345 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6002,-1.0498,-.2661;2.5589,-.0218,-.1879;.6461,-.7038,-1.2772;2.1282,-2.2823,-.5075;.8944,-1.0572,1.0754;.737,-.1186,1.5182;.0331,-1.559,1.1081;-2.5383,.9967,.8257;-2.4411,-.5667,-1.3702;-1.5603,-2.0359,1.1337;-1.8647,-1.9502,.1846;.3784,1.1564,2.1116;-.6062,1.2041,2.0243;-1.8119,-2.9098,1.4487;.771,1.8906,1.6094;-2.2503,.7587,1.7264;-2.2545,-.2111,1.7442;-2.1082,-1.4857,-1.3738;-1.2034,-1.4171,-1.7108;-2.6613,1.2526,-1.0213;-1.7855,1.6407,-1.2855;-3.3454,1.7744,-1.452;-.1868,1.9469,-1.7048;.2188,1.0688,-1.7799;.413,2.4297,-1.1117;1.8491,2.5873,.1872;2.3423,1.7637,.016;2.4954,3.2983,.2396; 0.6098111 0.5080563 0.4256772 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= 1.77D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.517147018233 -936.517147018 1 9.336394017163e+02 -4.146584364296e+03 1.313427623557e+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 84.84% of shell-pairs survive, threshold= 0.20 IRatSp=85. 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= 4.01D+01 1.17D+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= 2.27D+00 1.75D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.22D-02 2.01D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.35D-04 1.12D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.07D-07 4.39D-05. 61 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.83D-10 1.10D-06. 5 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.43D-13 2.82D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.05D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 487 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.871 2.395 87.003 0.450 -0.483 77.962 100.914 1.862 104.133 0.751 -0.523 93.163 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7742.500S Fri May 5 10:41:12 2023 -24.66488 -24.66366 -24.64368 -19.18005 -19.17193 -19.16258 -19.15592 -19.14348 -19.14253 -19.14145 -19.13054 -6.87983 -1.21680 -1.17640 -1.16774 -1.08129 -1.06169 -1.05326 -1.04707 -1.03428 -1.02955 -1.02601 -1.01515 -0.61065 -0.59849 -0.58975 -0.57696 -0.57287 -0.56217 -0.55884 -0.55112 -0.54251 -0.53681 -0.51875 -0.50923 -0.46614 -0.45454 -0.44853 -0.43617 -0.43473 -0.42383 -0.42054 -0.41477 -0.40664 -0.40328 -0.39476 -0.38780 -0.38252 -0.37767 -0.36516 -0.36085 -0.35267 -0.34532 -0.34010 -0.33852 -0.32561 -0.02279 -0.00316 0.01330 0.03131 0.04658 0.05770 0.06440 0.06971 0.07424 0.09397 0.09779 0.11103 0.11517 0.12416 0.12983 0.13530 0.14031 0.14450 0.15279 0.15585 0.16608 0.16768 0.18101 0.18463 0.18642 0.19412 0.19945 0.20426 0.20740 0.21300 0.21863 0.22153 0.22800 0.23514 0.23833 0.24094 0.24711 0.25136 0.25497 0.26044 0.26431 0.27030 0.27198 0.28252 0.28927 0.29618 0.30547 0.30977 0.31342 0.31651 0.31776 0.33051 0.34628 0.36033 0.36505 0.38248 0.39789 0.40746 0.41244 0.42581 0.43166 0.44270 0.45638 0.46278 0.47588 0.48703 0.49808 0.50020 0.50878 0.52316 0.52783 0.53501 0.54446 0.54496 0.55910 0.56179 0.57763 0.58647 0.59167 0.60930 0.61259 0.62555 0.64292 0.66219 0.66357 0.68248 0.70343 0.77867 0.91072 0.91898 0.93291 0.94584 0.94971 0.95924 0.96302 0.97239 0.97619 0.98229 1.00471 1.01065 1.02755 1.03410 1.04034 1.04743 1.05082 1.05951 1.06170 1.07461 1.08733 1.09621 1.09863 1.11323 1.15672 1.17297 1.22963 1.24294 1.24904 1.27023 1.27198 1.28819 1.29075 1.29529 1.31264 1.32086 1.32532 1.34038 1.34879 1.35947 1.37450 1.37953 1.38628 1.39945 1.40534 1.41633 1.42295 1.42676 1.43583 1.44020 1.45717 1.47265 1.48006 1.48787 1.50909 1.51486 1.53064 1.53701 1.54620 1.56393 1.58751 1.59069 1.61209 1.64159 1.65356 1.67149 1.68663 1.69913 1.71676 1.74173 1.74439 1.76074 1.78202 1.79065 1.81884 1.82654 1.86482 1.97544 1.99507 2.01056 2.01620 2.01989 2.06788 2.08409 2.11268 2.14125 2.15259 2.20579 2.21723 2.22516 2.25362 2.27279 2.29088 2.29943 2.32063 2.34478 2.35530 2.38932 2.41120 2.43103 2.47153 2.50691 2.51540 2.56075 2.60732 2.64512 2.65237 2.67399 2.67616 2.70630 2.73565 2.77266 2.80398 2.81631 2.86735 2.89697 3.04327 3.05396 3.05541 3.09799 3.10042 3.10758 3.12102 3.12306 3.12443 3.15470 3.16682 3.17580 3.18399 3.19277 3.22768 3.27650 3.28280 3.28793 3.29807 3.32038 3.32981 3.34477 3.35247 3.44299 3.62603 3.64762 3.66666 3.68112 3.70461 3.72162 3.74489 3.77078 3.77516 3.79767 3.79950 3.81426 3.82269 3.83446 3.86161 3.87302 3.88025 3.88595 3.89960 3.90237 3.91973 3.92216 3.93402 3.94898 3.97658 4.07423 4.23761 4.25646 4.38079 4.63849 4.65738 4.96997 4.97402 4.98823 4.99889 5.00354 5.01116 5.02807 5.09967 5.31613 5.37389 5.38071 5.38633 5.42901 5.44233 5.47018 5.51547 5.61141 5.62357 5.63048 5.64963 5.65612 5.67045 5.70817 5.76645 6.32015 6.32978 6.35634 6.39153 6.41484 6.45801 6.51610 6.63363 6.65130 14.54837 49.87141 49.88559 49.89416 49.90005 49.91040 49.92014 49.93532 49.95226 66.82571 66.83768 66.84391 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 0.957150 -0.416225 -0.472069 -0.268837 -0.816264 0.526409 0.471280 0.360551 0.353669 -0.783291 0.397804 -0.703930 0.393870 0.322917 0.357447 -0.619999 0.303689 -0.557482 0.264891 -0.767355 0.404582 0.316450 -0.588000 0.265944 0.348486 -0.670408 0.297565 0.321156 -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 0.957150 -0.416225 -0.472069 -0.268837 0.181425 -0.062570 0.047387 0.044241 0.061078 -0.046322 0.026430 -0.051687 0.00000 -7.92224046e-01 1.08824529e+00 1.07303936e-02 8.68713730e+01 2.39534918e+00 8.70031898e+01 4.50180908e-01 -4.82541202e-01 7.79618887e+01 -1.5820 -0.0009 -0.0007 -0.0002 2.7791 5.4102 52.4859 59.8308 63.9916 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 52.4854 59.8306 63.9913 69.7365 75.5108 84.7360 102.0928 107.4492 131.5761 145.7771 157.3607 172.1392 176.3599 180.7886 198.7323 219.4909 227.2592 267.0377 284.3779 300.9032 305.2267 308.2936 322.6385 349.5818 378.4112 381.8006 399.7581 410.2170 468.7484 482.4509 497.2670 502.5603 509.7317 519.6239 553.7373 561.6100 575.9559 586.4680 648.5245 677.1489 697.1796 735.0084 748.1816 776.7882 815.7654 853.3724 913.4651 958.8751 990.4935 1001.8415 1066.1891 1151.6043 1192.1316 1317.8153 1625.3320 1639.5127 1648.7834 1677.1746 1688.0520 1701.5450 1725.0405 1805.2647 2322.1361 3101.2944 3232.2379 3254.4679 3349.0903 3577.3195 3625.3766 3629.7074 3671.2785 3698.2191 3738.4833 3747.8092 3787.4332 3872.5397 3876.1738 3882.1360 9.8596 7.0921 7.0997 6.7031 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.517147 3.327E-9 3.404E-5 0.2178213 0.2395545 -936.2775925 -936.2766484 -936.348013 6.4284704,-10.1586985,3.7302281,-6.3608897,-8.1726845,-0.5686059 C01 [X(B1F3H16O8)] 0.2630573 1.0643132 -0.7810571 1.8172179 0.0579613 -0.0279626 -0.0090042 2.0870313 -0.0714191 -0.0153318 -0.0577369 1.8198263 -1.0262403 0.0948653 0.2721691 0.0919304 -0.5895943 0.0024643 0.281204 -0.0105426 -0.5830065 -0.7311712 0.1311164 -0.2194976 0.1256093 -0.6249974 0.1845709 -0.2298067 0.219091 -0.9207954 -0.5668642 -0.242182 0.1418219 -0.1993482 -0.9040079 0.2482826 0.1273863 0.2504516 -0.5963699 -1.0280606 -0.1777861 0.1462737 -0.1389848 -1.2012394 -0.1451013 0.1587639 -0.1769438 -0.7344879 0.8254322 0.5796328 -0.1840048 0.5505435 0.8049892 -0.2240315 -0.2117476 -0.264652 0.3569004 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0.000015431 -0.000023910 -0.000013737 -0.000029010 0.000000628 -0.000028071 -0.000008276 -0.000043402 0.000026432 0.000003706 -0.000057077 0.000013825 0.000023952 0.000044453 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:.1023,-1.7656,.6218;1.3754,-2.1056,.1261;-.7049,-1.3157,-.4729;-.5192,-2.776,1.2916;.3255,-.5986,1.5632;1.0643,.0897,1.2764;-.4908,-.0838,1.8148;-.4326,2.8509,-.3317;-2.453,1.1841,-.9764;-1.7196,1.0276,1.9632;-2.2915,.8809,1.1557;1.9799,1.1377,.8645;1.3976,1.9107,.6578;-2.2929,1.0334,2.7363;2.4539,.8803,.0555;.0062,2.9302,.5355;-.6279,2.5664,1.1728;-2.8678,.5587,-.3502;-2.457,-.295,-.5484;-1.2139,2.2217,-1.9083;-.5743,1.5475,-2.2603;-1.472,2.7819,-2.6467;.3575,.1895,-2.5963;-.0222,-.5108,-2.0425;1.307,.1585,-2.3912;2.8637,-.3563,-1.3491;2.5252,-1.1491,-.8934;3.7337,-.5788,-1.6951; Gaussian 16 5-May-2023 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:.1023,-1.7656,.6218;1.3754,-2.1056,.1261;-.7049,-1.3157,-.4729;-.5192,-2.776,1.2916;.3255,-.5986,1.5632;1.0643,.0897,1.2764;-.4908,-.0838,1.8148;-.4326,2.8509,-.3317;-2.453,1.1841,-.9764;-1.7196,1.0276,1.9632;-2.2915,.8809,1.1557;1.9799,1.1377,.8645;1.3976,1.9107,.6578;-2.2929,1.0334,2.7363;2.4539,.8803,.0555;.0062,2.9302,.5355;-.6279,2.5664,1.1728;-2.8678,.5587,-.3502;-2.457,-.295,-.5484;-1.2139,2.2217,-1.9083;-.5743,1.5475,-2.2603;-1.472,2.7819,-2.6467;.3575,.1895,-2.5963;-.0222,-.5108,-2.0425;1.307,.1585,-2.3912;2.8637,-.3563,-1.3491;2.5252,-1.1491,-.8934;3.7337,-.5788,-1.6951; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #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/ CONF3 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 56 963.0314129452 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) -0.0312209411 0.000000 1.407852 0.000000 1.432690 2.304446 0.000000 1.362331 2.323249 2.298010 0.000000 1.515875 2.332104 2.392014 2.351308 0.000000 2.189942 2.497887 2.857478 3.274146 1.049623 0.000000 2.145532 3.228319 2.607090 2.742731 0.997308 1.654735 0.000000 4.744203 5.295809 4.177844 5.857059 4.008016 3.528592 3.636381 0.000000 4.217220 5.166671 3.091647 4.956440 4.165036 4.317877 3.639848 2.697360 0.000000 3.594544 4.771928 3.529217 4.044680 2.643302 3.016884 1.663518 3.201225 3.033761 0.000000 3.608262 4.840009 3.161446 4.066058 3.033762 3.449906 2.146548 3.090093 2.159577 1.000323 0.000000 3.466053 3.380842 3.875063 4.663235 2.498005 1.451381 2.915413 3.191559 4.800177 3.860863 4.289035 0.000000 3.897985 4.051443 4.013539 5.103106 2.875023 1.951928 2.980418 2.283108 4.245635 3.493078 3.862375 0.989615 0.000000 4.247661 5.488455 4.282428 4.443538 3.300848 3.780526 2.311918 4.021998 3.719203 0.962418 1.587960 4.665979 4.325467 0.000000 3.584851 3.175526 3.883194 4.871964 2.998331 2.011615 3.563054 3.516323 5.023344 4.591195 4.871197 0.972258 1.593734 5.453556 0.000000 4.697567 5.234671 4.421526 5.780040 3.689213 3.120409 3.311762 0.975119 3.373747 2.938888 3.140637 2.686392 1.729239 3.704998 3.228494 0.000000 4.427556 5.190097 4.217228 5.344874 3.328456 3.001431 2.730304 1.543617 3.140157 2.045621 2.368225 2.989533 2.190484 2.750694 3.686297 0.969912 0.000000 3.894779 5.032954 2.864730 4.396841 3.898455 4.281063 3.278786 3.344398 0.977424 2.624934 1.644316 5.031073 4.586727 3.175318 5.346806 3.829969 3.371599 0.000000 3.175315 4.291964 2.029160 3.646423 3.506239 3.984698 3.081479 3.747311 1.539837 2.932818 2.077079 4.871958 4.602026 3.546999 5.085576 4.200551 3.807382 0.967927 0.000000 4.902295 5.437728 3.851250 5.974885 4.730211 4.458478 4.438409 1.868722 1.865527 4.082950 3.513800 4.366239 3.674436 4.914102 4.371303 2.821863 3.155260 2.815758 3.119042 0.000000 4.443107 4.779292 3.377772 5.595723 4.475988 4.161580 4.390269 2.332083 2.304290 4.406866 3.880979 4.056682 3.540580 5.308843 3.870152 3.172625 3.581580 3.144241 3.141659 0.993741 0.000000 5.817386 6.299550 4.701493 6.878176 5.690523 5.391825 5.392593 2.538581 2.511026 4.938698 4.329389 5.191116 4.462409 5.719080 5.131301 3.511907 3.917626 3.487832 3.852383 0.962150 1.574471 0.000000 3.774091 3.703405 2.811160 4.967770 4.233585 3.937942 4.500173 3.582669 3.392890 5.079939 4.644578 3.938099 3.825350 6.014379 3.450251 4.176454 4.563659 3.947582 3.514229 2.659355 1.680820 3.173330 0.000000 2.947675 3.033117 1.891385 4.061374 3.623476 3.543484 3.909004 3.794211 3.149229 4.614483 4.161080 3.895756 3.894993 5.511546 3.530990 4.299659 4.491582 3.479202 2.864789 2.984007 2.142105 3.648108 0.970167 0.000000 3.772483 3.386401 3.146490 5.050704 4.144102 3.676286 4.580485 3.810073 4.146172 5.373713 5.104038 3.465745 3.517763 6.325790 2.796936 4.235545 4.716401 4.664192 4.215367 3.293136 2.342156 3.830181 0.971918 1.528507 0.000000 3.673720 2.729789 3.797790 4.926795 3.870768 3.214090 4.619228 4.710270 5.547888 5.821859 5.863533 2.813042 3.363953 6.724023 1.915768 4.745300 5.205207 5.889466 5.381042 4.856498 4.034197 5.507298 2.852152 2.972132 1.942784 0.000000 2.923389 1.810082 3.261585 4.085313 3.343105 2.894267 4.191060 5.006353 5.498437 5.560270 5.614265 2.935445 3.611045 6.414952 2.241407 5.002717 5.293048 5.682977 5.066669 5.135447 4.329766 5.874031 3.064437 2.866595 2.331785 0.975117 0.000000 4.468043 3.348073 4.662363 5.642318 4.715129 4.049994 5.514556 5.565897 6.472952 6.760364 6.823521 3.545914 4.146155 7.652179 2.613733 5.584111 6.094353 6.832468 6.302431 5.689172 4.837295 6.268879 3.577913 3.772591 2.630039 0.962304 1.558345 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6002,-1.0498,-.2661;2.5589,-.0218,-.1879;.6461,-.7038,-1.2772;2.1282,-2.2823,-.5075;.8944,-1.0572,1.0754;.737,-.1186,1.5182;.0331,-1.559,1.1081;-2.5383,.9967,.8257;-2.4411,-.5667,-1.3702;-1.5603,-2.0359,1.1337;-1.8647,-1.9502,.1846;.3784,1.1564,2.1116;-.6062,1.2041,2.0243;-1.8119,-2.9098,1.4487;.771,1.8906,1.6094;-2.2503,.7587,1.7264;-2.2545,-.2111,1.7442;-2.1082,-1.4857,-1.3738;-1.2034,-1.4171,-1.7108;-2.6613,1.2526,-1.0213;-1.7855,1.6407,-1.2855;-3.3454,1.7744,-1.452;-.1868,1.9469,-1.7048;.2188,1.0688,-1.7799;.413,2.4297,-1.1117;1.8491,2.5873,.1872;2.3423,1.7637,.016;2.4954,3.2983,.2396; 0.6098111 0.5080563 0.4256772 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= 1.77D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.517147018308 -936.517147018 1 9.336394182321e+02 -4.146584372931e+03 1.313427615677e+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. PT76S Fri May 5 10:41:22 2023 -24.66488 -24.66366 -24.64368 -19.18005 -19.17193 -19.16258 -19.15592 -19.14348 -19.14253 -19.14145 -19.13054 -6.87983 -1.21680 -1.17640 -1.16774 -1.08129 -1.06169 -1.05326 -1.04707 -1.03428 -1.02955 -1.02601 -1.01515 -0.61065 -0.59849 -0.58975 -0.57696 -0.57287 -0.56217 -0.55884 -0.55112 -0.54251 -0.53681 -0.51875 -0.50923 -0.46614 -0.45454 -0.44853 -0.43617 -0.43473 -0.42383 -0.42054 -0.41477 -0.40664 -0.40328 -0.39476 -0.38780 -0.38252 -0.37767 -0.36516 -0.36085 -0.35267 -0.34532 -0.34010 -0.33852 -0.32561 -0.02279 -0.00316 0.01330 0.03131 0.04658 0.05770 0.06440 0.06971 0.07424 0.09397 0.09779 0.11103 0.11517 0.12416 0.12983 0.13530 0.14031 0.14450 0.15279 0.15585 0.16608 0.16768 0.18101 0.18463 0.18642 0.19412 0.19945 0.20426 0.20740 0.21300 0.21863 0.22153 0.22800 0.23514 0.23833 0.24094 0.24711 0.25136 0.25497 0.26044 0.26431 0.27030 0.27198 0.28252 0.28927 0.29618 0.30547 0.30977 0.31342 0.31651 0.31776 0.33051 0.34628 0.36033 0.36505 0.38248 0.39789 0.40746 0.41244 0.42581 0.43166 0.44270 0.45638 0.46278 0.47588 0.48703 0.49808 0.50020 0.50878 0.52316 0.52783 0.53501 0.54446 0.54496 0.55910 0.56179 0.57763 0.58647 0.59167 0.60930 0.61259 0.62555 0.64292 0.66219 0.66357 0.68248 0.70343 0.77867 0.91072 0.91898 0.93291 0.94584 0.94971 0.95924 0.96302 0.97239 0.97619 0.98229 1.00471 1.01065 1.02755 1.03410 1.04034 1.04743 1.05082 1.05951 1.06170 1.07461 1.08733 1.09621 1.09863 1.11323 1.15672 1.17297 1.22963 1.24294 1.24904 1.27023 1.27198 1.28819 1.29075 1.29529 1.31264 1.32086 1.32532 1.34038 1.34879 1.35947 1.37450 1.37953 1.38628 1.39945 1.40534 1.41633 1.42295 1.42676 1.43583 1.44020 1.45717 1.47265 1.48006 1.48787 1.50909 1.51486 1.53064 1.53701 1.54620 1.56393 1.58751 1.59069 1.61209 1.64159 1.65356 1.67149 1.68663 1.69913 1.71676 1.74173 1.74439 1.76074 1.78202 1.79065 1.81884 1.82654 1.86482 1.97544 1.99507 2.01056 2.01620 2.01989 2.06788 2.08409 2.11268 2.14125 2.15259 2.20579 2.21723 2.22516 2.25362 2.27279 2.29088 2.29943 2.32063 2.34478 2.35530 2.38932 2.41120 2.43103 2.47153 2.50691 2.51540 2.56075 2.60732 2.64512 2.65237 2.67399 2.67616 2.70630 2.73565 2.77266 2.80398 2.81631 2.86735 2.89697 3.04327 3.05396 3.05541 3.09799 3.10042 3.10758 3.12102 3.12306 3.12443 3.15470 3.16682 3.17580 3.18399 3.19277 3.22768 3.27650 3.28280 3.28793 3.29807 3.32038 3.32981 3.34477 3.35247 3.44299 3.62603 3.64762 3.66666 3.68112 3.70461 3.72162 3.74489 3.77078 3.77516 3.79767 3.79950 3.81426 3.82268 3.83446 3.86161 3.87302 3.88025 3.88595 3.89960 3.90237 3.91973 3.92216 3.93402 3.94898 3.97658 4.07423 4.23761 4.25646 4.38079 4.63849 4.65738 4.96997 4.97402 4.98823 4.99889 5.00354 5.01116 5.02807 5.09967 5.31613 5.37389 5.38071 5.38633 5.42901 5.44233 5.47018 5.51547 5.61141 5.62357 5.63048 5.64963 5.65612 5.67045 5.70816 5.76645 6.32015 6.32978 6.35634 6.39153 6.41484 6.45801 6.51610 6.63363 6.65130 14.54838 49.87141 49.88559 49.89416 49.90005 49.91040 49.92014 49.93532 49.95226 66.82571 66.83768 66.84391 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 0.957152 -0.416225 -0.472070 -0.268838 -0.816265 0.526409 0.471280 0.360551 0.353669 -0.783290 0.397803 -0.703929 0.393870 0.322917 0.357446 -0.619999 0.303689 -0.557482 0.264891 -0.767354 0.404582 0.316450 -0.588000 0.265944 0.348486 -0.670409 0.297566 0.321156 -0.00000 -2.0136 2.7660 0.0273 3.4215 -72.1418 -63.8146 -82.9683 12.7193 3.8105 -8.3306 0.8331 9.1603 -9.9934 12.7193 3.8105 -8.3306 -9.2906 23.3617 -17.9229 -0.2924 49.1020 -13.2578 1.1954 -16.6377 21.0488 24.7311 -1381.3216 -967.1079 -835.6822 38.0112 70.4169 153.3675 -42.1377 3.4395 -24.8095 -335.6675 -385.2360 -331.5239 -81.4256 -4.8821 -2.1949 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.517147 RMSD=4.866e-09 Dipole=0.2630577,1.0643135,-0.7810561 Quadrupole=6.4284776,-10.158702,3.7302245,-6.3608959,-8.1726828,-0.5686004 PG=C01 [X(B1F3H16O8)] 0 0.1023495989 -1.7656044407 0.6218392091 0 1.3754030429 -2.1056419057 0.126100871 0 -0.7048760213 -1.3156693039 -0.4729415538 0 -0.5192217607 -2.7760404301 1.2916255828 0 0.3255141303 -0.5985818914 1.563185582 0 1.064282708 0.0896731389 1.2764207394 0 -0.4907844843 -0.0838136947 1.814767615 0 -0.4325582903 2.8508968045 -0.3317064135 0 -2.452955358 1.1841337029 -0.9764126336 0 -1.7196458051 1.0275606017 1.9632216537 0 -2.2914865274 0.8809278953 1.1556681843 0 1.9799416161 1.1377187471 0.8645020875 0 1.3976300554 1.9107047541 0.6577546803 0 -2.2928685445 1.033443283 2.7362861829 0 2.4538537618 0.8803133522 0.0555299771 0 0.0062352644 2.9301852542 0.53549047 0 -0.6279488284 2.5664068076 1.1728333661 0 -2.8678232646 0.5587059876 -0.3502481934 0 -2.4570405721 -0.2950274625 -0.5484378408 0 -1.2138934387 2.2216638385 -1.9083173762 0 -0.5743111193 1.5474659334 -2.2603285548 0 -1.471951659 2.7819290587 -2.6467217689 0 0.3574551505 0.1894883509 -2.5962813282 0 -0.022239725 -0.5107805756 -2.0424956145 0 1.3069837311 0.1584747969 -2.3912003468 0 2.8637471154 -0.356265234 -1.3491156083 0 2.5252041786 -1.1490704488 -0.8933727993 0 3.7337050809 -0.5787784201 -1.6950787955 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=checkguess=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:.1023,-1.7656,.6218;1.3754,-2.1056,.1261;-.7049,-1.3157,-.4729;-.5192,-2.776,1.2916;.3255,-.5986,1.5632;1.0643,.0897,1.2764;-.4908,-.0838,1.8148;-.4326,2.8509,-.3317;-2.453,1.1841,-.9764;-1.7196,1.0276,1.9632;-2.2915,.8809,1.1557;1.9799,1.1377,.8645;1.3976,1.9107,.6578;-2.2929,1.0334,2.7363;2.4539,.8803,.0555;.0062,2.9302,.5355;-.6279,2.5664,1.1728;-2.8678,.5587,-.3502;-2.457,-.295,-.5484;-1.2139,2.2217,-1.9083;-.5743,1.5475,-2.2603;-1.472,2.7819,-2.6467;.3575,.1895,-2.5963;-.0222,-.5108,-2.0425;1.307,.1585,-2.3912;2.8637,-.3563,-1.3491;2.5252,-1.1491,-.8934;3.7337,-.5788,-1.6951; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #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/ CONF3 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 56 963.0314129452 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) -0.0312209411 0.000000 1.407852 0.000000 1.432690 2.304446 0.000000 1.362331 2.323249 2.298010 0.000000 1.515875 2.332104 2.392014 2.351308 0.000000 2.189942 2.497887 2.857478 3.274146 1.049623 0.000000 2.145532 3.228319 2.607090 2.742731 0.997308 1.654735 0.000000 4.744203 5.295809 4.177844 5.857059 4.008016 3.528592 3.636381 0.000000 4.217220 5.166671 3.091647 4.956440 4.165036 4.317877 3.639848 2.697360 0.000000 3.594544 4.771928 3.529217 4.044680 2.643302 3.016884 1.663518 3.201225 3.033761 0.000000 3.608262 4.840009 3.161446 4.066058 3.033762 3.449906 2.146548 3.090093 2.159577 1.000323 0.000000 3.466053 3.380842 3.875063 4.663235 2.498005 1.451381 2.915413 3.191559 4.800177 3.860863 4.289035 0.000000 3.897985 4.051443 4.013539 5.103106 2.875023 1.951928 2.980418 2.283108 4.245635 3.493078 3.862375 0.989615 0.000000 4.247661 5.488455 4.282428 4.443538 3.300848 3.780526 2.311918 4.021998 3.719203 0.962418 1.587960 4.665979 4.325467 0.000000 3.584851 3.175526 3.883194 4.871964 2.998331 2.011615 3.563054 3.516323 5.023344 4.591195 4.871197 0.972258 1.593734 5.453556 0.000000 4.697567 5.234671 4.421526 5.780040 3.689213 3.120409 3.311762 0.975119 3.373747 2.938888 3.140637 2.686392 1.729239 3.704998 3.228494 0.000000 4.427556 5.190097 4.217228 5.344874 3.328456 3.001431 2.730304 1.543617 3.140157 2.045621 2.368225 2.989533 2.190484 2.750694 3.686297 0.969912 0.000000 3.894779 5.032954 2.864730 4.396841 3.898455 4.281063 3.278786 3.344398 0.977424 2.624934 1.644316 5.031073 4.586727 3.175318 5.346806 3.829969 3.371599 0.000000 3.175315 4.291964 2.029160 3.646423 3.506239 3.984698 3.081479 3.747311 1.539837 2.932818 2.077079 4.871958 4.602026 3.546999 5.085576 4.200551 3.807382 0.967927 0.000000 4.902295 5.437728 3.851250 5.974885 4.730211 4.458478 4.438409 1.868722 1.865527 4.082950 3.513800 4.366239 3.674436 4.914102 4.371303 2.821863 3.155260 2.815758 3.119042 0.000000 4.443107 4.779292 3.377772 5.595723 4.475988 4.161580 4.390269 2.332083 2.304290 4.406866 3.880979 4.056682 3.540580 5.308843 3.870152 3.172625 3.581580 3.144241 3.141659 0.993741 0.000000 5.817386 6.299550 4.701493 6.878176 5.690523 5.391825 5.392593 2.538581 2.511026 4.938698 4.329389 5.191116 4.462409 5.719080 5.131301 3.511907 3.917626 3.487832 3.852383 0.962150 1.574471 0.000000 3.774091 3.703405 2.811160 4.967770 4.233585 3.937942 4.500173 3.582669 3.392890 5.079939 4.644578 3.938099 3.825350 6.014379 3.450251 4.176454 4.563659 3.947582 3.514229 2.659355 1.680820 3.173330 0.000000 2.947675 3.033117 1.891385 4.061374 3.623476 3.543484 3.909004 3.794211 3.149229 4.614483 4.161080 3.895756 3.894993 5.511546 3.530990 4.299659 4.491582 3.479202 2.864789 2.984007 2.142105 3.648108 0.970167 0.000000 3.772483 3.386401 3.146490 5.050704 4.144102 3.676286 4.580485 3.810073 4.146172 5.373713 5.104038 3.465745 3.517763 6.325790 2.796936 4.235545 4.716401 4.664192 4.215367 3.293136 2.342156 3.830181 0.971918 1.528507 0.000000 3.673720 2.729789 3.797790 4.926795 3.870768 3.214090 4.619228 4.710270 5.547888 5.821859 5.863533 2.813042 3.363953 6.724023 1.915768 4.745300 5.205207 5.889466 5.381042 4.856498 4.034197 5.507298 2.852152 2.972132 1.942784 0.000000 2.923389 1.810082 3.261585 4.085313 3.343105 2.894267 4.191060 5.006353 5.498437 5.560270 5.614265 2.935445 3.611045 6.414952 2.241407 5.002717 5.293048 5.682977 5.066669 5.135447 4.329766 5.874031 3.064437 2.866595 2.331785 0.975117 0.000000 4.468043 3.348073 4.662363 5.642318 4.715129 4.049994 5.514556 5.565897 6.472952 6.760364 6.823521 3.545914 4.146155 7.652179 2.613733 5.584111 6.094353 6.832468 6.302431 5.689172 4.837295 6.268879 3.577913 3.772591 2.630039 0.962304 1.558345 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6002,-1.0498,-.2661;2.5589,-.0218,-.1879;.6461,-.7038,-1.2772;2.1282,-2.2823,-.5075;.8944,-1.0572,1.0754;.737,-.1186,1.5182;.0331,-1.559,1.1081;-2.5383,.9967,.8257;-2.4411,-.5667,-1.3702;-1.5603,-2.0359,1.1337;-1.8647,-1.9502,.1846;.3784,1.1564,2.1116;-.6062,1.2041,2.0243;-1.8119,-2.9098,1.4487;.771,1.8906,1.6094;-2.2503,.7587,1.7264;-2.2545,-.2111,1.7442;-2.1082,-1.4857,-1.3738;-1.2034,-1.4171,-1.7108;-2.6613,1.2526,-1.0213;-1.7855,1.6407,-1.2855;-3.3454,1.7744,-1.452;-.1868,1.9469,-1.7048;.2188,1.0688,-1.7799;.413,2.4297,-1.1117;1.8491,2.5873,.1872;2.3423,1.7637,.016;2.4954,3.2983,.2396; 0.6098111 0.5080563 0.4256772 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= 1.77D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.517147018308 -936.517147018 1 9.336394182321e+02 -4.146584372931e+03 1.313427615677e+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 7.4727 165.92 0.0215 0.000 56 57 0.69040 56 58 -0.10261 -936.242531377 2 Singlet-A 7.7321 160.35 0.0356 0.000 54 57 0.10580 55 57 0.67612 3 Singlet-A 7.8249 158.45 0.0504 0.000 54 57 0.65184 54 58 -0.19037 55 57 -0.10269 4 Singlet-A 7.9600 155.76 0.0224 0.000 53 57 0.64364 56 58 -0.24080 5 Singlet-A 8.0863 153.33 0.0356 0.000 52 57 0.63759 52 59 0.21275 6 Singlet-A 8.1253 152.59 0.0034 0.000 51 57 -0.10989 53 57 0.21457 56 58 0.62757 7 Singlet-A 8.2767 149.80 0.0704 0.000 50 57 0.58875 50 58 0.28266 52 58 -0.10554 8 Singlet-A 8.2990 149.40 0.0464 0.000 51 57 0.59216 51 58 -0.30421 51 59 -0.13260 9 Singlet-A 8.4388 146.92 0.0025 0.000 54 58 0.14448 55 58 0.65851 55 59 -0.16042 10 Singlet-A 8.4872 146.08 0.0003 0.000 54 58 -0.14602 56 59 0.67083 11 Singlet-A 8.5255 145.43 0.0186 0.000 54 57 0.17916 54 58 0.62275 54 59 0.12075 55 58 -0.12868 56 59 0.16972 12 Singlet-A 8.6096 144.01 0.0049 0.000 53 58 0.67073 55 59 -0.10441 13 Singlet-A 8.8227 140.53 0.0116 0.000 49 57 -0.10728 53 58 0.10751 54 58 0.12108 54 59 -0.36833 55 59 0.52626 14 Singlet-A 8.8570 139.98 0.0040 0.000 52 57 0.11872 52 58 0.19585 52 59 -0.21028 53 59 0.11337 54 59 0.51945 55 58 0.10309 55 59 0.26746 15 Singlet-A 8.8779 139.66 0.0064 0.000 49 57 -0.16556 52 57 0.17765 52 58 0.48126 52 59 -0.24028 54 59 -0.17167 55 59 -0.28547 16 Singlet-A 8.8943 139.40 0.0337 0.000 49 57 0.57036 51 57 -0.14946 51 58 -0.22933 52 59 -0.12068 54 59 -0.12519 17 Singlet-A 8.9277 138.88 0.0092 0.000 47 57 -0.19721 49 57 0.30520 50 58 -0.17642 51 57 0.28456 51 58 0.39820 51 59 0.19850 52 58 0.13630 18 Singlet-A 8.9734 138.17 0.0045 0.000 48 57 0.13502 50 57 0.11898 50 58 -0.12070 51 58 -0.17378 52 57 -0.12504 52 58 0.35447 52 59 0.45508 53 59 -0.11104 19 Singlet-A 9.0111 137.59 0.0092 0.000 47 57 -0.13930 48 57 0.40892 50 57 0.21117 50 58 -0.30972 51 58 -0.18812 52 58 -0.19871 52 59 -0.20079 56 60 0.12705 20 Singlet-A 9.0326 137.26 0.0176 0.000 48 57 -0.11636 53 59 0.14011 56 60 0.63284 56 62 0.13686 PT5815S Fri May 5 10:53:29 2023 -24.66488 -24.66366 -24.64368 -19.18005 -19.17193 -19.16258 -19.15592 -19.14348 -19.14253 -19.14145 -19.13054 -6.87983 -1.21680 -1.17640 -1.16774 -1.08129 -1.06169 -1.05326 -1.04707 -1.03428 -1.02955 -1.02601 -1.01515 -0.61065 -0.59849 -0.58975 -0.57696 -0.57287 -0.56217 -0.55884 -0.55112 -0.54251 -0.53681 -0.51875 -0.50923 -0.46614 -0.45454 -0.44853 -0.43617 -0.43473 -0.42383 -0.42054 -0.41477 -0.40664 -0.40328 -0.39476 -0.38780 -0.38252 -0.37767 -0.36516 -0.36085 -0.35267 -0.34532 -0.34010 -0.33852 -0.32561 -0.02279 -0.00316 0.01330 0.03131 0.04658 0.05770 0.06440 0.06971 0.07424 0.09397 0.09779 0.11103 0.11517 0.12416 0.12983 0.13530 0.14031 0.14450 0.15279 0.15585 0.16608 0.16768 0.18101 0.18463 0.18642 0.19412 0.19945 0.20426 0.20740 0.21300 0.21863 0.22153 0.22800 0.23514 0.23833 0.24094 0.24711 0.25136 0.25497 0.26044 0.26431 0.27030 0.27198 0.28252 0.28927 0.29618 0.30547 0.30977 0.31342 0.31651 0.31776 0.33051 0.34628 0.36033 0.36505 0.38248 0.39789 0.40746 0.41244 0.42581 0.43166 0.44270 0.45638 0.46278 0.47588 0.48703 0.49808 0.50020 0.50878 0.52316 0.52783 0.53501 0.54446 0.54496 0.55910 0.56179 0.57763 0.58647 0.59167 0.60930 0.61259 0.62555 0.64292 0.66219 0.66357 0.68248 0.70343 0.77867 0.91072 0.91898 0.93291 0.94584 0.94971 0.95924 0.96302 0.97239 0.97619 0.98229 1.00471 1.01065 1.02755 1.03410 1.04034 1.04743 1.05082 1.05951 1.06170 1.07461 1.08733 1.09621 1.09863 1.11323 1.15672 1.17297 1.22963 1.24294 1.24904 1.27023 1.27198 1.28819 1.29075 1.29529 1.31264 1.32086 1.32532 1.34038 1.34879 1.35947 1.37450 1.37953 1.38628 1.39945 1.40534 1.41633 1.42295 1.42676 1.43583 1.44020 1.45717 1.47265 1.48006 1.48787 1.50909 1.51486 1.53064 1.53701 1.54620 1.56393 1.58751 1.59069 1.61209 1.64159 1.65356 1.67149 1.68663 1.69913 1.71676 1.74173 1.74439 1.76074 1.78202 1.79065 1.81884 1.82654 1.86482 1.97544 1.99507 2.01056 2.01620 2.01989 2.06788 2.08409 2.11268 2.14125 2.15259 2.20579 2.21723 2.22516 2.25362 2.27279 2.29088 2.29943 2.32063 2.34478 2.35530 2.38932 2.41120 2.43103 2.47153 2.50691 2.51540 2.56075 2.60732 2.64512 2.65237 2.67399 2.67616 2.70630 2.73565 2.77266 2.80398 2.81631 2.86735 2.89697 3.04327 3.05396 3.05541 3.09799 3.10042 3.10758 3.12102 3.12306 3.12443 3.15470 3.16682 3.17580 3.18399 3.19277 3.22768 3.27650 3.28280 3.28793 3.29807 3.32038 3.32981 3.34477 3.35247 3.44299 3.62603 3.64762 3.66666 3.68112 3.70461 3.72162 3.74489 3.77078 3.77516 3.79767 3.79950 3.81426 3.82268 3.83446 3.86161 3.87302 3.88025 3.88595 3.89960 3.90237 3.91973 3.92216 3.93402 3.94898 3.97658 4.07423 4.23761 4.25646 4.38079 4.63849 4.65738 4.96997 4.97402 4.98823 4.99889 5.00354 5.01116 5.02807 5.09967 5.31613 5.37389 5.38071 5.38633 5.42901 5.44233 5.47018 5.51547 5.61141 5.62357 5.63048 5.64963 5.65612 5.67045 5.70816 5.76645 6.32015 6.32978 6.35634 6.39153 6.41484 6.45801 6.51610 6.63363 6.65130 14.54838 49.87141 49.88559 49.89416 49.90005 49.91040 49.92014 49.93532 49.95226 66.82571 66.83768 66.84391 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 0.957152 -0.416225 -0.472070 -0.268838 -0.816265 0.526409 0.471280 0.360551 0.353669 -0.783290 0.397803 -0.703929 0.393870 0.322917 0.357446 -0.619999 0.303689 -0.557482 0.264891 -0.767354 0.404582 0.316450 -0.588000 0.265944 0.348486 -0.670409 0.297566 0.321156 0.00000 -2.0136 2.7660 0.0273 3.4215 -72.1418 -63.8146 -82.9683 12.7193 3.8105 -8.3306 0.8331 9.1603 -9.9934 12.7193 3.8105 -8.3306 -9.2906 23.3617 -17.9229 -0.2924 49.1020 -13.2578 1.1954 -16.6377 21.0488 24.7311 -1381.3216 -967.1079 -835.6822 38.0112 70.4169 153.3675 -42.1377 3.4395 -24.8095 -335.6675 -385.2360 -331.5239 -81.4256 -4.8821 -2.1949 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.517147 RMSD=4.866e-09 PG=C01 [X(B1F3H16O8)] 0 0.1023495989 -1.7656044407 0.6218392091 0 1.3754030429 -2.1056419057 0.126100871 0 -0.7048760213 -1.3156693039 -0.4729415538 0 -0.5192217607 -2.7760404301 1.2916255828 0 0.3255141303 -0.5985818914 1.563185582 0 1.064282708 0.0896731389 1.2764207394 0 -0.4907844843 -0.0838136947 1.814767615 0 -0.4325582903 2.8508968045 -0.3317064135 0 -2.452955358 1.1841337029 -0.9764126336 0 -1.7196458051 1.0275606017 1.9632216537 0 -2.2914865274 0.8809278953 1.1556681843 0 1.9799416161 1.1377187471 0.8645020875 0 1.3976300554 1.9107047541 0.6577546803 0 -2.2928685445 1.033443283 2.7362861829 0 2.4538537618 0.8803133522 0.0555299771 0 0.0062352644 2.9301852542 0.53549047 0 -0.6279488284 2.5664068076 1.1728333661 0 -2.8678232646 0.5587059876 -0.3502481934 0 -2.4570405721 -0.2950274625 -0.5484378408 0 -1.2138934387 2.2216638385 -1.9083173762 0 -0.5743111193 1.5474659334 -2.2603285548 0 -1.471951659 2.7819290587 -2.6467217689 0 0.3574551505 0.1894883509 -2.5962813282 0 -0.022239725 -0.5107805756 -2.0424956145 0 1.3069837311 0.1584747969 -2.3912003468 0 2.8637471154 -0.356265234 -1.3491156083 0 2.5252041786 -1.1490704488 -0.8933727993 0 3.7337050809 -0.5787784201 -1.6950787955 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=checkguess=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:.1023,-1.7656,.6218;1.3754,-2.1056,.1261;-.7049,-1.3157,-.4729;-.5192,-2.776,1.2916;.3255,-.5986,1.5632;1.0643,.0897,1.2764;-.4908,-.0838,1.8148;-.4326,2.8509,-.3317;-2.453,1.1841,-.9764;-1.7196,1.0276,1.9632;-2.2915,.8809,1.1557;1.9799,1.1377,.8645;1.3976,1.9107,.6578;-2.2929,1.0334,2.7363;2.4539,.8803,.0555;.0062,2.9302,.5355;-.6279,2.5664,1.1728;-2.8678,.5587,-.3502;-2.457,-.295,-.5484;-1.2139,2.2217,-1.9083;-.5743,1.5475,-2.2603;-1.472,2.7819,-2.6467;.3575,.1895,-2.5963;-.0222,-.5108,-2.0425;1.307,.1585,-2.3912;2.8637,-.3563,-1.3491;2.5252,-1.1491,-.8934;3.7337,-.5788,-1.6951; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #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/ CONF3 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 56 963.0314129452 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) -0.0312209411 0.000000 1.407852 0.000000 1.432690 2.304446 0.000000 1.362331 2.323249 2.298010 0.000000 1.515875 2.332104 2.392014 2.351308 0.000000 2.189942 2.497887 2.857478 3.274146 1.049623 0.000000 2.145532 3.228319 2.607090 2.742731 0.997308 1.654735 0.000000 4.744203 5.295809 4.177844 5.857059 4.008016 3.528592 3.636381 0.000000 4.217220 5.166671 3.091647 4.956440 4.165036 4.317877 3.639848 2.697360 0.000000 3.594544 4.771928 3.529217 4.044680 2.643302 3.016884 1.663518 3.201225 3.033761 0.000000 3.608262 4.840009 3.161446 4.066058 3.033762 3.449906 2.146548 3.090093 2.159577 1.000323 0.000000 3.466053 3.380842 3.875063 4.663235 2.498005 1.451381 2.915413 3.191559 4.800177 3.860863 4.289035 0.000000 3.897985 4.051443 4.013539 5.103106 2.875023 1.951928 2.980418 2.283108 4.245635 3.493078 3.862375 0.989615 0.000000 4.247661 5.488455 4.282428 4.443538 3.300848 3.780526 2.311918 4.021998 3.719203 0.962418 1.587960 4.665979 4.325467 0.000000 3.584851 3.175526 3.883194 4.871964 2.998331 2.011615 3.563054 3.516323 5.023344 4.591195 4.871197 0.972258 1.593734 5.453556 0.000000 4.697567 5.234671 4.421526 5.780040 3.689213 3.120409 3.311762 0.975119 3.373747 2.938888 3.140637 2.686392 1.729239 3.704998 3.228494 0.000000 4.427556 5.190097 4.217228 5.344874 3.328456 3.001431 2.730304 1.543617 3.140157 2.045621 2.368225 2.989533 2.190484 2.750694 3.686297 0.969912 0.000000 3.894779 5.032954 2.864730 4.396841 3.898455 4.281063 3.278786 3.344398 0.977424 2.624934 1.644316 5.031073 4.586727 3.175318 5.346806 3.829969 3.371599 0.000000 3.175315 4.291964 2.029160 3.646423 3.506239 3.984698 3.081479 3.747311 1.539837 2.932818 2.077079 4.871958 4.602026 3.546999 5.085576 4.200551 3.807382 0.967927 0.000000 4.902295 5.437728 3.851250 5.974885 4.730211 4.458478 4.438409 1.868722 1.865527 4.082950 3.513800 4.366239 3.674436 4.914102 4.371303 2.821863 3.155260 2.815758 3.119042 0.000000 4.443107 4.779292 3.377772 5.595723 4.475988 4.161580 4.390269 2.332083 2.304290 4.406866 3.880979 4.056682 3.540580 5.308843 3.870152 3.172625 3.581580 3.144241 3.141659 0.993741 0.000000 5.817386 6.299550 4.701493 6.878176 5.690523 5.391825 5.392593 2.538581 2.511026 4.938698 4.329389 5.191116 4.462409 5.719080 5.131301 3.511907 3.917626 3.487832 3.852383 0.962150 1.574471 0.000000 3.774091 3.703405 2.811160 4.967770 4.233585 3.937942 4.500173 3.582669 3.392890 5.079939 4.644578 3.938099 3.825350 6.014379 3.450251 4.176454 4.563659 3.947582 3.514229 2.659355 1.680820 3.173330 0.000000 2.947675 3.033117 1.891385 4.061374 3.623476 3.543484 3.909004 3.794211 3.149229 4.614483 4.161080 3.895756 3.894993 5.511546 3.530990 4.299659 4.491582 3.479202 2.864789 2.984007 2.142105 3.648108 0.970167 0.000000 3.772483 3.386401 3.146490 5.050704 4.144102 3.676286 4.580485 3.810073 4.146172 5.373713 5.104038 3.465745 3.517763 6.325790 2.796936 4.235545 4.716401 4.664192 4.215367 3.293136 2.342156 3.830181 0.971918 1.528507 0.000000 3.673720 2.729789 3.797790 4.926795 3.870768 3.214090 4.619228 4.710270 5.547888 5.821859 5.863533 2.813042 3.363953 6.724023 1.915768 4.745300 5.205207 5.889466 5.381042 4.856498 4.034197 5.507298 2.852152 2.972132 1.942784 0.000000 2.923389 1.810082 3.261585 4.085313 3.343105 2.894267 4.191060 5.006353 5.498437 5.560270 5.614265 2.935445 3.611045 6.414952 2.241407 5.002717 5.293048 5.682977 5.066669 5.135447 4.329766 5.874031 3.064437 2.866595 2.331785 0.975117 0.000000 4.468043 3.348073 4.662363 5.642318 4.715129 4.049994 5.514556 5.565897 6.472952 6.760364 6.823521 3.545914 4.146155 7.652179 2.613733 5.584111 6.094353 6.832468 6.302431 5.689172 4.837295 6.268879 3.577913 3.772591 2.630039 0.962304 1.558345 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6002,-1.0498,-.2661;2.5589,-.0218,-.1879;.6461,-.7038,-1.2772;2.1282,-2.2823,-.5075;.8944,-1.0572,1.0754;.737,-.1186,1.5182;.0331,-1.559,1.1081;-2.5383,.9967,.8257;-2.4411,-.5667,-1.3702;-1.5603,-2.0359,1.1337;-1.8647,-1.9502,.1846;.3784,1.1564,2.1116;-.6062,1.2041,2.0243;-1.8119,-2.9098,1.4487;.771,1.8906,1.6094;-2.2503,.7587,1.7264;-2.2545,-.2111,1.7442;-2.1082,-1.4857,-1.3738;-1.2034,-1.4171,-1.7108;-2.6613,1.2526,-1.0213;-1.7855,1.6407,-1.2855;-3.3454,1.7744,-1.452;-.1868,1.9469,-1.7048;.2188,1.0688,-1.7799;.413,2.4297,-1.1117;1.8491,2.5873,.1872;2.3423,1.7637,.016;2.4954,3.2983,.2396; 0.6098111 0.5080563 0.4256772 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 4.13D-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= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.523578932963 -936.564145464155 -0.040566531192 -936.564354879880 -0.000209415724 -936.564639433605 -0.000284553725 -936.564656571136 -0.000017137531 -936.564657825882 -0.000001254746 -936.564657921112 -0.000000095230 -936.564657933805 -0.000000012693 -936.564657934021 -0.000000000216 -936.564657934082 -0.000000000061 -936.564657934 10 9.335028845782e+02 -4.146841980301e+03 1.313774245784e+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. PT2634.500S Fri May 5 10:58:59 2023 -24.66091 -24.66037 -24.64115 -19.17645 -19.16918 -19.16038 -19.15383 -19.14225 -19.14132 -19.13959 -19.13005 -6.86793 -1.21146 -1.17171 -1.16332 -1.07731 -1.05800 -1.05034 -1.04414 -1.03168 -1.02668 -1.02311 -1.01298 -0.60574 -0.59449 -0.58587 -0.57378 -0.56978 -0.55886 -0.55578 -0.54828 -0.54044 -0.53300 -0.51430 -0.50534 -0.46435 -0.45259 -0.44637 -0.43378 -0.43224 -0.42204 -0.41891 -0.41323 -0.40547 -0.40153 -0.39330 -0.38644 -0.38069 -0.37622 -0.36316 -0.35932 -0.35118 -0.34430 -0.33932 -0.33733 -0.32558 -0.02205 -0.00306 0.01277 0.03110 0.04558 0.05690 0.06348 0.06945 0.07332 0.09331 0.09674 0.11092 0.11546 0.12357 0.12825 0.13302 0.13886 0.14357 0.15088 0.15395 0.16382 0.16578 0.17660 0.18068 0.18297 0.19076 0.19604 0.19958 0.20269 0.20989 0.21514 0.21881 0.22462 0.22999 0.23417 0.23744 0.24153 0.24691 0.25220 0.25752 0.25910 0.26522 0.26921 0.27203 0.27710 0.28508 0.29498 0.30077 0.30213 0.30829 0.30996 0.31992 0.33079 0.34263 0.35368 0.37515 0.38000 0.38439 0.39707 0.40050 0.41124 0.42124 0.42241 0.43346 0.44256 0.44718 0.45285 0.46315 0.47407 0.48507 0.48732 0.49432 0.49819 0.50381 0.50639 0.52326 0.52891 0.53988 0.55201 0.55617 0.56646 0.57438 0.58242 0.58530 0.59673 0.60019 0.61008 0.62608 0.64029 0.64477 0.64764 0.65838 0.67062 0.67474 0.67995 0.69393 0.70377 0.71318 0.72369 0.73792 0.74692 0.75317 0.77353 0.77784 0.78975 0.80281 0.81160 0.81443 0.82299 0.83338 0.84298 0.84375 0.86456 0.87962 0.88646 0.89335 0.89742 0.90939 0.91914 0.93058 0.93427 0.93962 0.94486 0.95841 0.95929 0.97028 0.97128 0.98172 0.99469 0.99781 1.00456 1.00678 1.01466 1.01896 1.02720 1.03850 1.04597 1.04855 1.05261 1.06395 1.06734 1.07169 1.08838 1.09536 1.09796 1.11360 1.12265 1.13589 1.14086 1.14832 1.15311 1.16484 1.17094 1.18382 1.19292 1.20261 1.20754 1.21471 1.22057 1.22581 1.23401 1.24914 1.25404 1.26834 1.27342 1.28757 1.29186 1.30911 1.32075 1.32459 1.32819 1.33343 1.34741 1.35226 1.36017 1.36681 1.37938 1.38475 1.39259 1.40102 1.40975 1.41994 1.43465 1.44058 1.44274 1.45190 1.45775 1.47642 1.48138 1.48631 1.48912 1.50143 1.50776 1.51242 1.52511 1.54236 1.55699 1.56046 1.57320 1.59123 1.61202 1.61873 1.62168 1.63055 1.63632 1.64704 1.67674 1.67944 1.71073 1.71449 1.72747 1.74894 1.76863 1.77863 1.80290 1.82020 1.82606 1.84612 1.86998 1.87934 1.89501 1.92714 1.94095 1.95151 1.96736 1.99239 2.03458 2.03722 2.05119 2.07229 2.08876 2.09674 2.10524 2.14926 2.17022 2.19844 2.21595 2.22373 2.23926 2.24988 2.27033 2.31362 2.36239 2.38453 2.41550 2.51685 2.57915 2.60537 2.62915 2.67546 2.68798 2.69077 2.70652 2.73237 2.75451 2.75558 2.78733 2.79042 2.80775 2.83145 2.85449 2.87484 2.90132 2.92814 2.97373 3.00651 3.03850 3.05562 3.08899 3.13649 3.14945 3.16639 3.18798 3.19961 3.20385 3.22608 3.23789 3.27744 3.28199 3.29819 3.31685 3.32758 3.33520 3.35483 3.36019 3.36753 3.38138 3.38811 3.40544 3.41426 3.42495 3.43051 3.43477 3.44233 3.44884 3.46077 3.46441 3.47926 3.49032 3.50105 3.50617 3.51840 3.52489 3.54359 3.55267 3.56192 3.58275 3.61641 3.63312 3.66025 3.77500 3.80547 3.81036 3.82678 3.85886 3.89206 3.91600 3.94886 4.00383 4.01303 4.03711 4.05056 4.06677 4.09697 4.11057 4.13267 4.15055 4.16276 4.17427 4.19013 4.20322 4.22516 4.24291 4.25989 4.28947 4.30366 4.31383 4.34224 4.35314 4.35697 4.36733 4.38077 4.42231 4.60301 4.61923 4.62579 4.63656 4.64908 4.66248 4.66826 4.68320 4.69769 4.70835 4.71897 4.71978 4.73216 4.73792 4.75350 4.77139 4.78642 4.79833 4.82464 4.83385 4.83875 4.84144 4.85751 4.88038 4.89585 4.90599 4.94923 4.97360 4.98319 4.99269 5.05017 5.05571 5.06239 5.07341 5.08232 5.10660 5.11975 5.12160 5.13491 5.15292 5.15744 5.16386 5.18243 5.19001 5.20334 5.21855 5.23743 5.24196 5.25368 5.25961 5.26831 5.27158 5.28351 5.29436 5.29917 5.31374 5.32845 5.34307 5.36048 5.36471 5.38253 5.38552 5.41022 5.41607 5.43178 5.44215 5.45162 5.45900 5.46470 5.48221 5.48829 5.50190 5.50574 5.52061 5.53830 5.54434 5.55246 5.57431 5.58264 5.59024 5.60284 5.61577 5.63066 5.63790 5.67675 5.68543 5.71073 5.73251 5.74762 5.74925 5.75313 5.76404 5.78021 5.79320 5.80521 5.82748 5.84575 5.86647 5.93972 6.08368 6.43137 6.47000 6.49549 6.52019 6.55447 6.58646 6.63816 6.64315 6.64673 6.65428 6.67418 6.71061 6.73468 6.75785 6.76871 6.79716 6.87062 6.87631 6.90036 6.92171 6.92490 6.93642 6.95604 6.98968 6.99604 7.00141 7.00839 7.02295 7.03288 7.05002 7.05732 7.06649 7.09325 7.11869 7.13849 7.14760 7.17946 7.23799 7.33478 7.37053 7.42710 7.45521 7.48743 7.64720 8.01072 8.04696 14.32262 14.34729 14.35194 14.36805 14.37552 14.38447 14.38897 14.39722 14.40241 14.40768 14.41815 14.42264 14.42645 14.43883 14.44415 14.45043 14.45497 14.46355 14.46874 14.47123 14.47796 14.48486 14.49408 14.59439 14.64717 14.65303 14.65676 14.66323 14.67878 14.68728 14.71100 14.76819 14.95920 15.00586 15.01274 15.02485 15.03955 15.06800 15.07855 15.08668 16.00873 19.33157 19.34490 19.36234 19.36706 19.37107 19.39206 19.41125 19.42249 19.44763 19.47252 19.52119 19.58136 19.59739 19.63015 19.64757 49.98680 50.00223 50.02371 50.02889 50.04576 50.05344 50.07502 50.10595 66.98584 67.05982 67.09416 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.128709 -0.408960 -0.414044 -0.373964 -1.028271 0.643468 0.488570 0.356737 0.353279 -0.755995 0.463693 -0.768256 0.431671 0.279914 0.316796 -0.626602 0.275693 -0.619113 0.277436 -0.740868 0.463646 0.273428 -0.621688 0.280704 0.321364 -0.622206 0.346477 0.278379 -0.00000 -2.0767 2.7142 0.1466 3.4207 -71.5932 -63.4441 -81.7485 12.3666 3.7605 -7.9893 0.6687 8.8178 -9.4865 12.3666 3.7605 -7.9893 -10.0621 23.4654 -16.0899 -0.9464 47.2934 -12.8771 0.7696 -15.9561 20.2885 23.7261 -1374.6830 -964.7319 -825.8358 35.1305 69.6778 151.4555 -41.4178 2.3454 -23.1462 -335.5184 -381.5215 -327.7874 -77.4537 -3.9903 -2.5358 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5646579 RMSD=3.067e-09 Dipole=0.2574998,1.0974557,-0.7351516 Quadrupole=6.299123,-9.9222894,3.6231664,-6.0814571,-7.8271257,-0.4919036 PG=C01[X(B1F3H16O8)] 0 0.1023495989 -1.7656044407 0.6218392091 0 1.3754030429 -2.1056419057 0.126100871 0 -0.7048760213 -1.3156693039 -0.4729415538 0 -0.5192217607 -2.7760404301 1.2916255828 0 0.3255141303 -0.5985818914 1.563185582 0 1.064282708 0.0896731389 1.2764207394 0 -0.4907844843 -0.0838136947 1.814767615 0 -0.4325582903 2.8508968045 -0.3317064135 0 -2.452955358 1.1841337029 -0.9764126336 0 -1.7196458051 1.0275606017 1.9632216537 0 -2.2914865274 0.8809278953 1.1556681843 0 1.9799416161 1.1377187471 0.8645020875 0 1.3976300554 1.9107047541 0.6577546803 0 -2.2928685445 1.033443283 2.7362861829 0 2.4538537618 0.8803133522 0.0555299771 0 0.0062352644 2.9301852542 0.53549047 0 -0.6279488284 2.5664068076 1.1728333661 0 -2.8678232646 0.5587059876 -0.3502481934 0 -2.4570405721 -0.2950274625 -0.5484378408 0 -1.2138934387 2.2216638385 -1.9083173762 0 -0.5743111193 1.5474659334 -2.2603285548 0 -1.471951659 2.7819290587 -2.6467217689 0 0.3574551505 0.1894883509 -2.5962813282 0 -0.022239725 -0.5107805756 -2.0424956145 0 1.3069837311 0.1584747969 -2.3912003468 0 2.8637471154 -0.356265234 -1.3491156083 0 2.5252041786 -1.1490704488 -0.8933727993 0 3.7337050809 -0.5787784201 -1.6950787955