Gaussian 16 GINC-CIBELES2-215 LAMSABHI Optimization 6Agua-BF3 CONF32 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3877,.3567,.1048;2.3324,-.6488,-.0744;.6074,.0715,1.2266;1.9293,1.6077,.1658;.4841,.3315,-1.1417;-.0618,-.4952,-1.2145;-.1309,1.1739,-1.2176;-.3098,-2.415,-.4057;-1.2884,1.4894,1.6699;-3.8369,-.6761,-.1501;-1.0045,2.3203,-1.1686;-1.4681,2.2064,-.2874;.8542,-2.9787,.6042;1.5997,-2.4006,.3837;-.475,3.1194,-1.1002;.6137,-2.7131,1.4967;-2.0542,1.7178,1.1342;-2.4914,.8589,.9512;-.9166,-1.9252,-1.0282;-1.0114,-2.4752,-1.8097;-3.0676,-.7219,.4196;-2.3885,-1.1989,-.0833; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212286/Gau-13161.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212286/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF32/ #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 6Agua-BF3 CONF32 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 17 18 19 19 21 2 3 4 5 6 7 19 11 13 19 17 21 12 15 17 14 16 18 21 20 22 22 1.3912 1.3959 1.3646 1.5398 0.9933 1.0458 1.6764 1.4422 1.6408 0.9978 0.962 0.9584 1.0022 0.9611 1.6135 0.9688 0.9618 0.981 1.7645 0.9603 1.8939 0.9704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 8 8 14 9 9 12 6 6 6 8 8 20 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 8 20 22 20 22 22 18 22 22 109.6007 113.5054 106.4038 111.9162 108.611 106.502 113.2983 113.0037 109.9916 102.6945 109.2504 106.6638 101.588 107.3942 103.8151 105.8676 104.5273 105.2281 100.2526 116.6377 97.1587 106.6553 110.4675 123.2932 113.4796 106.0928 111.5939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 13 11 17 19 5 5 13 11 17 19 6 7 8 12 18 22 6 7 8 12 18 22 19 11 19 17 21 21 19 11 19 17 21 21 9 4 1 1 1 3 9 4 1 1 1 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.9162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.3986 169.9186 169.2793 171.6481 173.2798 188.5853 186.0693 178.0369 186.0259 184.7629 176.072 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 14 14 14 16 16 16 9 9 12 12 6 6 8 8 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 5 5 5 5 5 5 11 11 11 11 19 19 19 19 19 19 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 22 8 20 22 9 18 9 18 6 20 22 6 20 22 10 22 10 22 10 18 10 18 10 18 66.6321 -167.4079 -51.2807 74.6792 -171.9797 -46.0198 -57.2136 54.6831 68.2409 -179.8624 -20.6182 -134.5963 90.9384 -144.9061 101.1158 -33.3495 46.1141 -62.291 -66.7029 -175.108 -18.7085 101.4829 -117.9721 88.5004 -151.3082 -10.7632 -178.3298 -60.3618 -69.255 48.713 107.0354 -15.6618 -150.2163 87.0864 -20.5061 -143.2034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 688.0902408649 22 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= 292 RedAO= T EigKep= 1.55D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 28 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00167 0.00251 0.00365 0.00472 0.00553 0.00744 0.00986 0.01295 0.01453 0.01511 0.01888 0.02312 0.02930 0.03245 0.03608 0.03860 0.04313 0.04813 0.04834 0.05038 0.05581 0.05883 0.06269 0.06658 0.07580 0.07764 0.08392 0.08550 0.09102 0.09458 0.09726 0.10532 0.11008 0.11564 0.12621 0.13244 0.14261 0.16631 0.18554 0.21870 0.25459 0.26811 0.31371 0.38845 0.40293 0.43812 0.46120 0.47481 0.48327 0.50485 0.51112 0.52613 0.54205 0.54867 0.55189 0.55309 0.55516 0.55890 1.44020 -6.00544605e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.64767 2.66474 2.58251 2.91963 1.87403 1.94728 3.23265 2.84283 3.13634 1.88672 1.82970 1.81623 1.88762 1.81894 3.13968 1.84097 1.82021 1.84801 3.44453 1.82014 3.53946 1.84129 1.90470 1.99703 1.85101 1.96281 1.88062 1.86027 1.97024 1.96333 1.91661 1.77668 2.01968 1.87744 1.78295 2.00412 1.83781 1.81116 1.81819 1.88824 1.76451 2.03994 1.75533 1.86346 1.86997 2.13237 2.19574 1.86752 1.96258 3.04038 3.14370 2.93929 2.88600 2.89241 2.88330 3.28271 3.28491 3.11339 3.27821 3.19477 3.15978 1.06608 -3.03616 -0.97172 1.20922 -3.08226 -0.90131 -0.96712 1.04225 1.19210 -3.08172 -0.29926 -2.29773 1.60464 -2.46056 1.82416 -0.55666 0.62777 -1.25103 -1.45223 2.95216 -0.21863 1.88695 -2.00774 1.72159 -2.45601 -0.06752 2.97826 -1.01617 -1.45004 0.83872 2.25324 -0.25049 -2.22468 1.55478 -0.04722 -2.55094 -0.00003 0.00001 -0.00003 -0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00015 0.00004 0.00010 -0.00002 0.00000 -0.00001 -0.00003 -0.00000 0.00013 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00008 -0.00002 -0.00002 0.00013 -0.00004 0.00003 0.00008 -0.00021 0.00004 0.00001 -0.00004 -0.00001 -0.00005 -0.00000 -0.00008 -0.00003 0.00005 0.00010 0.00031 0.00002 0.00015 -0.00004 -0.00010 0.00002 -0.00010 -0.00019 0.00002 -0.00008 -0.00007 0.00003 -0.00000 -0.00003 0.00014 0.00010 -0.00001 0.00013 0.00002 0.00010 0.00000 0.00012 0.00022 0.00001 0.00010 -0.00015 -0.00010 -0.00013 -0.00005 0.00001 -0.00003 -0.00002 0.00003 -0.00002 0.00003 0.00007 0.00004 0.00016 0.00010 0.00007 0.00019 -0.00081 -0.00018 -0.00085 -0.00021 0.00093 0.00015 0.00086 0.00008 0.00090 0.00012 -0.00005 0.00004 -0.00006 -0.00011 0.00000 -0.00006 -0.00011 0.00005 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00005 -0.00003 -0.00000 0.00001 -0.00029 0.00000 0.00002 -0.00002 0.00005 -0.00002 -0.00000 -0.00003 -0.00008 0.00007 0.00006 0.00013 -0.00005 0.00007 0.00001 -0.00002 0.00003 -0.00010 -0.00005 0.00001 0.00004 -0.00025 0.00001 0.00005 -0.00014 0.00003 0.00006 -0.00001 -0.00002 0.00002 0.00012 -0.00006 -0.00017 -0.00017 0.00004 0.00001 0.00017 0.00011 0.00014 0.00026 -0.00005 -0.00013 -0.00023 0.00022 0.00031 0.00021 0.00029 0.00024 0.00033 0.00004 0.00002 0.00013 0.00010 -0.00007 -0.00012 -0.00004 -0.00023 -0.00028 -0.00020 0.00002 0.00003 -0.00003 -0.00002 -0.00027 -0.00017 -0.00008 -0.00039 -0.00030 -0.00021 0.00003 0.00024 -0.00000 0.00021 -0.00006 -0.00008 -0.00006 -0.00008 0.00008 0.00006 -0.00001 0.00002 -0.00008 -0.00011 -0.00002 -0.00007 0.00004 0.00008 0.00008 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00018 -0.00004 -0.00001 0.00000 -0.00027 0.00001 0.00004 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00007 0.00008 -0.00002 0.00012 -0.00007 0.00019 -0.00003 0.00000 0.00010 -0.00031 -0.00000 0.00002 0.00000 -0.00025 -0.00004 0.00005 -0.00022 -0.00000 0.00011 0.00009 0.00028 0.00005 0.00027 -0.00009 -0.00027 -0.00015 -0.00005 -0.00018 0.00019 0.00003 0.00007 0.00029 -0.00006 -0.00016 -0.00009 0.00032 0.00031 0.00033 0.00032 0.00035 0.00033 0.00016 0.00023 0.00014 0.00021 -0.00022 -0.00022 -0.00018 -0.00028 -0.00028 -0.00023 0.00000 0.00007 -0.00005 0.00001 -0.00020 -0.00013 0.00008 -0.00030 -0.00023 -0.00001 -0.00079 0.00006 -0.00085 -0.00000 0.00087 0.00006 0.00080 -0.00000 0.00098 0.00018 2.64766 2.66476 2.58243 2.91952 1.87401 1.94721 3.23269 2.84292 3.13642 1.88671 1.82967 1.81622 1.88758 1.81893 3.13986 1.84093 1.82020 1.84801 3.44426 1.82014 3.53950 1.84127 1.90473 1.99702 1.85099 1.96280 1.88055 1.86035 1.97022 1.96345 1.91654 1.77687 2.01965 1.87744 1.78305 2.00382 1.83781 1.81118 1.81819 1.88799 1.76447 2.03998 1.75511 1.86346 1.87008 2.13246 2.19602 1.86757 1.96284 3.04028 3.14343 2.93914 2.88594 2.89223 2.88350 3.28274 3.28498 3.11368 3.27815 3.19462 3.15969 1.06640 -3.03585 -0.97139 1.20954 -3.08191 -0.90098 -0.96696 1.04248 1.19224 -3.08151 -0.29949 -2.29796 1.60446 -2.46083 1.82388 -0.55689 0.62777 -1.25096 -1.45227 2.95217 -0.21883 1.88682 -2.00765 1.72129 -2.45624 -0.06753 2.97748 -1.01610 -1.45089 0.83871 2.25410 -0.25042 -2.22388 1.55478 -0.04624 -2.55077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.001353 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.987728e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 17 18 19 19 21 2 3 4 5 6 7 19 11 13 19 17 21 12 15 17 14 16 18 21 20 22 22 1.4011 1.4101 1.3666 1.545 0.9917 1.0305 1.7106 1.5044 1.6597 0.9984 0.9682 0.9611 0.9989 0.9625 1.6614 0.9742 0.9632 0.9779 1.8228 0.9632 1.873 0.9744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 8 8 14 9 9 12 6 6 6 8 8 20 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 8 20 22 20 22 22 18 22 22 109.1313 114.4213 106.0551 112.4607 107.7514 106.5857 112.8864 112.4906 109.8138 101.796 115.719 107.5694 102.1556 114.8279 105.299 103.7716 104.1749 108.1884 101.0991 116.8797 100.573 106.7687 107.1417 122.176 125.8066 107.0011 112.4473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 13 11 17 19 5 5 13 11 17 6 7 8 12 18 22 6 7 8 12 18 19 11 19 17 21 21 19 11 19 17 21 9 4 1 1 1 3 9 4 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.2007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1208 168.4088 165.3555 165.723 165.2012 188.0852 188.2116 178.3843 187.8276 183.047 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 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 14 14 14 16 16 16 9 9 12 12 6 6 8 8 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 5 5 5 5 5 5 11 11 11 11 19 19 19 19 19 19 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 22 8 20 22 9 18 9 18 6 20 22 6 20 22 10 22 10 22 10 18 10 18 10 61.0818 -173.9593 -55.6756 69.2833 -176.6004 -51.6415 -55.4119 59.7164 68.3022 -176.5696 -17.1466 -131.6505 91.939 -140.9796 104.5165 -31.894 35.9685 -71.6787 -83.2064 169.1464 -12.5268 108.1145 -115.0348 98.6396 -140.7191 -3.8684 170.6419 -58.2222 -83.0811 48.0548 129.101 -14.3517 -127.4649 89.0823 -2.7056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0225672754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3877,.3567,.1048;2.3324,-.6488,-.0744;.6074,.0715,1.2266;1.9293,1.6077,.1658;.4841,.3315,-1.1416;-.0618,-.4952,-1.2145;-.1309,1.1739,-1.2177;-.3098,-2.4151,-.4057;-1.2884,1.4894,1.6699;-3.8369,-.6761,-.1501;-1.0045,2.3203,-1.1686;-1.4681,2.2064,-.2874;.8542,-2.9787,.6042;1.5997,-2.4006,.3838;-.475,3.1194,-1.1002;.6137,-2.7131,1.4967;-2.0542,1.7177,1.1342;-2.4914,.8589,.9512;-.9166,-1.9252,-1.0282;-1.0114,-2.4751,-1.8097;-3.0676,-.7219,.4196;-2.3885,-1.1989,-.0833; 0.000000 1.391239 0.000000 1.395889 2.277498 0.000000 1.364558 2.304753 2.287452 0.000000 1.539775 2.348698 2.385646 2.329499 0.000000 2.137167 2.656275 2.593852 3.208058 0.993323 0.000000 2.173260 3.270666 2.781123 2.519209 1.045762 1.670506 0.000000 3.290062 3.195408 3.112654 4.639199 2.952144 2.097961 3.683948 0.000000 3.300673 4.552492 2.408582 3.553896 3.519591 3.709909 3.126902 4.528878 0.000000 5.331843 6.169876 4.712380 6.210032 4.546361 3.926490 4.277440 3.940805 3.807470 0.000000 3.346673 4.598688 3.659556 3.300806 2.484350 2.969497 1.442168 4.846460 2.971257 4.247189 0.000000 3.425058 4.758305 3.340321 3.479340 2.838311 3.183705 1.928596 4.765875 2.092267 3.733543 1.002197 0.000000 3.414437 2.841470 3.122775 4.731013 3.760569 3.211579 4.640358 1.640836 5.068528 5.279862 5.888669 5.750890 0.000000 2.779413 1.953353 2.793942 4.027692 3.321987 2.990899 4.282077 2.066274 5.012714 5.728469 5.610557 5.575484 0.968777 0.000000 3.543268 4.809734 3.984404 3.109434 2.948603 3.639983 1.979252 5.580331 3.315477 5.158635 0.961068 1.574943 6.469804 6.080877 0.000000 3.458282 3.111870 2.797634 4.708608 4.030761 3.567365 4.799005 2.135637 4.616109 5.164200 5.920913 5.631873 0.961794 1.519398 6.476667 0.000000 3.841722 5.128700 3.130941 4.100952 3.680218 3.792549 3.086415 4.742828 0.962022 3.249376 2.601518 1.613476 5.549385 5.556483 3.074264 5.184673 0.000000 4.002024 5.156973 3.209149 4.551913 3.675812 3.525193 3.221008 4.161670 1.536633 2.319401 2.973233 2.096922 5.102958 5.261482 3.658423 4.764242 0.980972 0.000000 3.435206 3.618721 3.375435 4.691044 2.658482 1.676429 3.202753 0.997787 4.367806 3.295388 4.248780 4.233611 2.628665 2.924229 5.064483 3.055741 4.386510 3.761565 0.000000 4.176137 4.186620 4.280748 5.405473 3.249579 2.275094 3.800124 1.570646 5.282226 3.738215 4.838114 4.943972 3.092009 3.410912 5.664838 3.691853 5.228224 4.574789 0.960269 0.000000 4.594813 5.423073 3.845337 5.519068 4.020134 3.428798 3.859863 3.339687 3.101388 0.958388 4.004227 3.410774 4.528501 4.960116 4.877217 4.321656 2.736733 1.764529 2.858475 3.503070 0.000000 4.088435 4.752906 3.507917 5.155815 3.422593 2.681170 3.466085 2.429833 3.392790 1.541318 3.934284 3.533460 3.762318 4.191394 4.831573 3.715123 3.178242 2.305521 1.893918 2.550620 0.970353 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9533,-1.1592,-.1359;2.3063,-.9085,.0693;.5005,-.4191,-1.2293;.6585,-2.4856,-.2614;.2233,-.6666,1.1272;.2655,.3187,1.2462;-.7697,-.9906,1.1779;1.1995,2.054,.5267;-1.8619,-.4332,-1.6986;-2.6741,2.7283,.2615;-2.1492,-1.403,1.0952;-2.4485,-.9983,.2286;2.4832,1.8739,-.4793;2.7454,.959,-.2982;-2.1886,-2.3566,.9821;2.142,1.8415,-1.3779;-2.6216,-.1936,-1.1591;-2.4737,.7488,-.9307;.4143,1.985,1.1384;.6519,2.4491,1.9448;-2.0184,2.3405,-.32;-1.1939,2.3047,.1904; 0.8998213 0.7758911 0.5316791 -24.64859 -24.64713 -24.63893 -19.17636 -19.17599 -19.16315 -19.15400 -19.15326 -19.13763 -6.86489 -1.20812 -1.16349 -1.16068 -1.08168 -1.06790 -1.05051 -1.04914 -1.04097 -1.02295 -0.60515 -0.59295 -0.58678 -0.57105 -0.56850 -0.56713 -0.55001 -0.53349 -0.51036 -0.50095 -0.47224 -0.45518 -0.44087 -0.42663 -0.42203 -0.41268 -0.41218 -0.40243 -0.39041 -0.38741 -0.37658 -0.37184 -0.36892 -0.35673 -0.35152 -0.34918 -0.33188 -0.02738 0.00460 0.01548 0.02221 0.04757 0.05793 0.07078 0.08531 0.08874 0.10827 0.11444 0.11756 0.12902 0.13276 0.13774 0.14210 0.15786 0.15981 0.17002 0.17282 0.17932 0.18671 0.19377 0.20735 0.21475 0.21706 0.22157 0.22417 0.24050 0.24363 0.25235 0.25797 0.26617 0.27141 0.28024 0.28622 0.28856 0.29447 0.30365 0.30774 0.31287 0.32605 0.33314 0.34895 0.35025 0.36816 0.37778 0.39409 0.39583 0.40715 0.42564 0.44082 0.45948 0.47822 0.47921 0.48428 0.49760 0.50945 0.51537 0.52757 0.53567 0.53758 0.55695 0.57699 0.58096 0.58535 0.59685 0.62563 0.62993 0.65197 0.66011 0.74925 0.90668 0.91212 0.92808 0.93839 0.94313 0.95370 0.96737 0.99100 1.01056 1.01542 1.01977 1.03200 1.03638 1.04845 1.06308 1.07136 1.08092 1.09978 1.13786 1.15965 1.20583 1.21136 1.23200 1.24823 1.26607 1.28761 1.29296 1.29867 1.32130 1.33364 1.34472 1.35209 1.36364 1.38032 1.38781 1.39649 1.41463 1.42499 1.43282 1.44989 1.45815 1.46878 1.47743 1.48840 1.51455 1.52085 1.53940 1.56281 1.57347 1.59688 1.60664 1.62260 1.64747 1.68664 1.69357 1.70167 1.72835 1.75186 1.77356 1.81005 1.85907 1.95390 1.97829 1.98519 1.98721 1.99723 2.00617 2.02178 2.08036 2.11325 2.16365 2.23723 2.25347 2.27000 2.28679 2.33004 2.35692 2.37053 2.39738 2.42554 2.51086 2.56471 2.61182 2.62483 2.63775 2.65676 2.67133 2.72431 2.75572 2.80539 2.82940 2.85443 3.03844 3.08039 3.08312 3.09352 3.10786 3.12393 3.12854 3.14751 3.16462 3.18532 3.21359 3.26106 3.27635 3.30232 3.30472 3.31104 3.32344 3.42319 3.58050 3.62528 3.68340 3.70434 3.72635 3.77343 3.77996 3.80264 3.81464 3.81912 3.83296 3.83960 3.85359 3.87006 3.88751 3.89284 3.90648 3.91130 3.93030 3.97095 3.99122 4.09478 4.27342 4.28832 4.40286 4.64071 4.66092 4.95645 4.97507 4.99367 4.99859 5.00913 5.09004 5.31075 5.36118 5.36487 5.39823 5.42960 5.49114 5.58356 5.63529 5.64064 5.65473 5.67194 5.79088 6.31297 6.32226 6.35900 6.39076 6.43134 6.45176 6.48045 6.59183 6.63602 14.56669 49.85018 49.86416 49.87770 49.89518 49.92330 49.95368 66.82864 66.84453 66.85157 1-A. -1.5671 3.8683 2.3290 4.7795 -66.3387 -57.4910 -57.4855 3.7347 -3.8542 4.9461 -5.9003 2.9474 2.9529 3.7347 -3.8542 4.9461 -0.7422 8.0154 -1.0161 -31.3341 7.3461 7.2543 16.0969 15.3489 24.3396 -5.2878 -1240.7449 -926.2000 -303.3778 -75.5111 -49.0442 11.2941 38.4171 1.6450 29.6810 -317.2619 -263.1720 -173.4044 18.5254 -26.5953 18.6956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4341,.3913,.0827;2.2652,-.7308,-.0327;.596,.2321,1.2055;2.0965,1.5866,.0909;.5392,.3915,-1.1768;-.0284,-.4187,-1.2468;-.0476,1.2359,-1.2432;-.3699,-2.3652,-.4252;-1.0992,1.2673,1.5424;-3.9518,-.989,.0847;-.9968,2.4013,-1.1794;-1.4333,2.2607,-.292;.738,-2.9098,.6841;1.466,-2.2712,.5774;-.5882,3.2727,-1.1674;.4625,-2.8299,1.6036;-1.9182,1.6135,1.1593;-2.4522,.8154,.9744;-.9209,-1.8701,-1.0946;-.9781,-2.43,-1.8762;-3.0651,-.8045,.4063;-2.4441,-1.2448,-.2018; 0.000000 1.401087 0.000000 1.410120 2.290523 0.000000 1.366604 2.326781 2.308360 0.000000 1.545001 2.355294 2.388293 2.336671 0.000000 2.135934 2.613769 2.612856 3.213275 0.991692 0.000000 2.160298 3.268387 2.723622 2.549456 1.030456 1.654709 0.000000 3.333260 3.125582 3.215335 4.686807 2.998499 2.140257 3.706923 0.000000 3.052106 4.218025 2.014567 3.524351 3.293208 3.430509 2.977658 4.194998 0.000000 5.559929 6.223452 4.840426 6.573823 4.864821 4.182275 4.685752 3.870900 3.918299 0.000000 3.397395 4.665343 3.595845 3.441756 2.529550 2.982365 1.504363 4.866336 2.950387 4.671575 0.000000 3.443449 4.763971 3.236659 3.613937 2.857945 3.172491 1.968570 4.748471 2.112765 4.128581 0.998887 0.000000 3.426803 2.755700 3.188036 4.734393 3.794818 3.243609 4.638790 1.659679 4.643215 5.103255 5.889764 5.692238 0.000000 2.708213 1.839498 2.723600 3.939122 3.320520 2.998726 4.231468 2.093923 4.475674 5.589195 5.566283 5.449779 0.974200 0.000000 3.735636 5.045511 4.034632 3.410805 3.093920 3.734405 2.108638 5.690740 3.409727 5.571671 0.962544 1.582634 6.588600 6.164294 0.000000 3.692238 3.214482 3.090634 4.946016 4.255992 3.765540 4.989501 2.241612 4.385086 5.018213 6.102420 5.753416 0.963214 1.540141 6.784080 0.000000 3.727029 4.941374 2.869052 4.154516 3.604115 3.672935 3.068211 4.553895 0.968234 3.473208 2.634245 1.661446 5.267001 5.184787 3.152111 5.060509 0.000000 4.009781 5.065442 3.112092 4.697451 3.708932 3.511648 3.298029 4.051055 1.535432 2.509200 3.045043 2.175100 4.913111 5.003669 3.755087 4.709509 0.977925 0.000000 3.470665 3.546359 3.465634 4.738999 2.693218 1.710644 3.229843 0.998410 4.102236 3.369506 4.272855 4.239138 2.645101 2.941675 5.154018 3.180446 4.267321 3.719881 0.000000 4.197113 4.099394 4.365978 5.427304 3.279140 2.311683 3.834830 1.574615 5.036997 3.842458 4.881348 4.971952 3.119294 3.466796 5.759827 3.787341 5.142786 4.564178 0.963175 0.000000 4.666618 5.348838 3.888044 5.697265 4.114374 3.479004 3.998731 3.223525 3.073738 0.961107 4.131543 3.542073 4.355784 4.765593 5.023520 4.240237 2.780147 1.822767 2.825930 3.493946 0.000000 4.218776 4.740270 3.661167 5.359048 3.539557 2.758666 3.603040 2.367969 3.340933 1.555878 4.042828 3.649504 3.699004 4.116932 4.978449 3.770987 3.209268 2.372380 1.873001 2.521350 0.974370 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1391,-1.03,-.1308;2.3871,-.4199,.0518;.4856,-.4269,-1.2252;1.1859,-2.3917,-.2364;.319,-.7141,1.1399;.1805,.2582,1.2777;-.5886,-1.2018,1.1547;.776,2.2007,.605;-1.4883,-.5512,-1.6082;-3.0301,2.6437,.0558;-1.9624,-1.8004,1.0223;-2.271,-1.4133,.1547;2.0305,2.2604,-.48;2.3866,1.3549,-.4319;-1.9943,-2.7589,.9405;1.7657,2.3808,-1.3983;-2.3821,-.5138,-1.2378;-2.4983,.4242,-.9869;.048,1.9634,1.2457;.2372,2.4303,2.0666;-2.3183,2.1,-.293;-1.5763,2.1649,.3352; 0.8715873 0.7937258 0.5351179 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 1.52D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -6.16536557e-01 1.52189508e+00 9.16294376e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001151937 0.000494647 -0.003015201 0.003238534 -0.007454792 -0.001145791 -0.007398294 -0.001732647 0.005159249 0.001820692 0.007626383 -0.000737782 -0.001933846 -0.000743987 -0.001924590 0.001327742 0.001787394 0.000617098 0.002316813 -0.002499736 0.000900327 0.000471486 -0.001730997 0.000370319 0.003290136 -0.001502367 0.002592364 -0.003542978 -0.000847055 -0.001849746 -0.001264449 0.000698927 -0.001140644 -0.000275668 0.001116958 -0.000013387 -0.001740221 -0.001076275 -0.001318038 0.003831899 0.002980161 -0.000361117 0.000651824 0.002963994 -0.000632876 -0.000205586 0.000075898 0.003275074 -0.001671261 0.001210705 -0.000796218 -0.000427073 -0.001188608 0.001016978 -0.001630513 0.002042479 0.000879575 -0.000991485 -0.001933448 -0.002232741 0.000478129 0.002272863 0.003054996 0.002502181 -0.002560494 -0.002697848 0.007626383 0.002475327 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549850946436 -783.549852276323 -0.000001329887 -783.549852279972 -0.000000003649 -783.549852291691 -0.000000011719 -783.549852292448 -0.000000000757 -783.549852292437 0.000000000011 -783.549852292 6 7.811780333497e+02 -3.232814425966e+03 9.813092290487e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT11593.600S Fri Sep 30 01:58:16 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.815789 -0.359723 -0.373945 -0.317467 -0.796044 0.450197 0.541021 0.448064 0.255788 0.264285 -0.707582 0.430267 -0.533033 0.290025 0.287503 0.260051 -0.596193 0.391069 -0.789118 0.304108 -0.639448 0.374387 -0.00000 -24.65628 -24.65236 -24.64336 -19.18590 -19.17547 -19.15909 -19.15068 -19.14724 -19.12758 -6.87423 -1.21099 -1.16875 -1.16428 -1.08590 -1.06527 -1.04497 -1.04147 -1.03511 -1.01363 -0.60923 -0.59859 -0.58681 -0.56984 -0.56437 -0.56247 -0.54496 -0.53071 -0.51295 -0.50371 -0.46822 -0.45423 -0.43702 -0.42603 -0.42260 -0.41338 -0.41152 -0.40328 -0.39188 -0.38722 -0.37656 -0.37528 -0.37166 -0.35358 -0.35018 -0.34329 -0.32370 -0.02558 0.00720 0.01667 0.02374 0.04993 0.05755 0.07276 0.08548 0.09024 0.10636 0.11657 0.11817 0.12996 0.13604 0.14175 0.14545 0.15482 0.16246 0.17236 0.17431 0.18614 0.19429 0.20094 0.20854 0.21345 0.21561 0.21874 0.22373 0.24435 0.24713 0.25345 0.25691 0.26032 0.26391 0.27649 0.27894 0.28496 0.28977 0.29696 0.31069 0.31402 0.32089 0.32983 0.34461 0.35146 0.36033 0.38312 0.38548 0.39074 0.41001 0.42336 0.44319 0.46304 0.47022 0.48005 0.48475 0.50035 0.50265 0.52000 0.53245 0.54041 0.55147 0.55623 0.56908 0.57414 0.58885 0.60066 0.62234 0.62444 0.65365 0.67113 0.75644 0.90386 0.92219 0.92539 0.94469 0.95814 0.96622 0.97590 0.99636 1.00098 1.01368 1.01982 1.03306 1.04044 1.05732 1.06574 1.06725 1.07260 1.09265 1.13304 1.15243 1.20819 1.22316 1.23767 1.25500 1.27007 1.28577 1.29053 1.30336 1.32068 1.32410 1.33214 1.35620 1.37348 1.37754 1.38239 1.40113 1.41427 1.41885 1.42800 1.43679 1.45514 1.46099 1.47044 1.48615 1.50212 1.51844 1.52713 1.54032 1.56974 1.58567 1.60483 1.61245 1.65197 1.69331 1.70407 1.71569 1.72566 1.75212 1.78047 1.79347 1.85379 1.93613 1.97276 1.98755 1.99697 2.00805 2.01591 2.05206 2.08411 2.13233 2.19784 2.24178 2.25610 2.26606 2.27988 2.30085 2.33467 2.37012 2.40575 2.41009 2.44753 2.55276 2.56553 2.59442 2.63821 2.65175 2.66168 2.70868 2.72211 2.77890 2.82529 2.85121 3.03213 3.07776 3.08868 3.10039 3.10818 3.12508 3.13184 3.14703 3.17060 3.18900 3.20992 3.26089 3.26698 3.28837 3.30685 3.31182 3.33983 3.40897 3.61487 3.63752 3.69278 3.70089 3.72109 3.76404 3.77499 3.80067 3.80537 3.82075 3.82387 3.83249 3.85664 3.86844 3.87318 3.88690 3.90464 3.91126 3.92148 3.96022 3.98421 4.07738 4.25153 4.27011 4.39115 4.63264 4.65331 4.94795 4.97645 4.98492 5.00703 5.01711 5.07779 5.30832 5.34685 5.36157 5.41107 5.43287 5.46963 5.59413 5.62589 5.63388 5.64673 5.66023 5.74253 6.31535 6.31971 6.36411 6.39481 6.42768 6.45272 6.48529 6.60883 6.64014 14.54370 49.84738 49.85773 49.87660 49.88994 49.92281 49.94611 66.82337 66.83797 66.84557 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 B F F F O H H H H H O H O H H H O H O H O H 0.810250 -0.360114 -0.387171 -0.290062 -0.756787 0.443534 0.527634 0.444556 0.254224 0.281057 -0.686998 0.395036 -0.560963 0.295492 0.285099 0.262890 -0.579653 0.376130 -0.764005 0.305791 -0.656216 0.360276 0.00000 -8.46310450e-01 1.56591767e+00 9.21822464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1511 3.9802 2.3430 5.0950 -66.5337 -52.8030 -57.9072 1.5242 -5.0435 2.2454 -7.4524 6.2783 1.1741 1.5242 -5.0435 2.2454 -13.7842 5.6996 4.2987 -37.7085 17.9515 4.3724 17.4081 20.6115 18.5175 -5.6334 -1113.9315 -904.7279 -314.6861 -97.6588 -43.3533 4.3045 10.9356 -11.9010 26.3103 -302.4131 -263.6248 -174.4518 0.3083 -30.6436 10.4959 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5498523 9.68E-9 1.466E-5 -4.2123576,3.4216323,0.7907254,3.7584867,3.9205205,-0.4697054 C01 [X(B1F3H12O6)] -1.4806458 -1.0723524 -0.8220976 0.000034662 -0.000001094 -0.000033109 -0.000011731 0.000024807 -0.000007060 -0.000015095 0.000004053 0.000001335 -0.000011816 -0.000029232 0.000006240 0.000008447 0.000022881 0.000050491 -0.000023348 -0.000001335 -0.000004347 0.000012035 -0.000033759 -0.000015367 0.000003208 -0.000006421 0.000001648 -0.000009191 0.000009817 -0.000003827 0.000002520 -0.000004462 0.000002205 0.000003186 0.000000510 0.000004836 -0.000002185 0.000000698 -0.000009629 0.000013661 0.000005825 -0.000009138 -0.000013447 -0.000007558 0.000005664 -0.000005726 -0.000000425 0.000004785 0.000000805 0.000006021 -0.000003411 0.000014679 -0.000010888 0.000037966 -0.000007921 -0.000007927 -0.000023597 0.000008262 0.000006141 -0.000003636 -0.000005376 -0.000000510 -0.000003638 0.000011749 0.000023429 -0.000006743 -0.000007377 -0.000000571 0.000008333 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4341,.3913,.0827;2.2652,-.7308,-.0327;.596,.2321,1.2055;2.0965,1.5866,.0909;.5392,.3915,-1.1768;-.0284,-.4187,-1.2468;-.0476,1.2359,-1.2432;-.3699,-2.3652,-.4252;-1.0992,1.2673,1.5424;-3.9518,-.989,.0847;-.9968,2.4013,-1.1794;-1.4333,2.2607,-.292;.738,-2.9098,.6841;1.466,-2.2712,.5774;-.5882,3.2727,-1.1674;.4625,-2.8299,1.6036;-1.9182,1.6135,1.1593;-2.4522,.8154,.9744;-.9209,-1.8701,-1.0946;-.9781,-2.43,-1.8762;-3.0651,-.8045,.4063;-2.4441,-1.2448,-.2018; Gaussian 16 GINC-CIBELES2-215 LAMSABHI Optimization 6Agua-BF3 CONF32 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4341,.3913,.0827;2.2652,-.7308,-.0327;.596,.2321,1.2055;2.0965,1.5866,.0909;.5392,.3915,-1.1768;-.0284,-.4187,-1.2468;-.0476,1.2359,-1.2432;-.3699,-2.3652,-.4252;-1.0992,1.2673,1.5424;-3.9518,-.989,.0847;-.9968,2.4013,-1.1794;-1.4333,2.2607,-.292;.738,-2.9098,.6841;1.466,-2.2712,.5774;-.5882,3.2727,-1.1674;.4625,-2.8299,1.6036;-1.9182,1.6135,1.1593;-2.4522,.8154,.9744;-.9209,-1.8701,-1.0946;-.9781,-2.43,-1.8762;-3.0651,-.8045,.4063;-2.4441,-1.2448,-.2018; Optimization 6Agua-BF3 CONF32 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF32/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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 17 18 19 19 21 2 3 4 5 6 7 19 11 13 19 17 21 12 15 17 14 16 18 21 20 22 22 1.4011 1.4101 1.3666 1.545 0.9917 1.0305 1.7106 1.5044 1.6597 0.9984 0.9682 0.9611 0.9989 0.9625 1.6614 0.9742 0.9632 0.9779 1.8228 0.9632 1.873 0.9744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 8 8 14 9 9 12 6 6 6 8 8 20 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 8 20 22 20 22 22 18 22 22 109.1313 114.4213 106.0551 112.4607 107.7514 106.5857 112.8864 112.4906 109.8138 101.796 115.719 107.5694 102.1556 114.8279 105.299 103.7716 104.1749 108.1884 101.0991 116.8797 100.573 106.7687 107.1417 122.176 125.8066 107.0011 112.4473 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 13 11 17 19 5 5 13 11 17 19 6 7 8 12 18 22 6 7 8 12 18 22 19 11 19 17 21 21 19 11 19 17 21 21 9 4 1 1 1 3 9 4 1 1 1 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.2007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1208 168.4088 165.3555 165.723 165.2012 188.0852 188.2116 178.3843 187.8276 183.047 181.0423 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 14 14 14 16 16 16 9 9 12 12 6 6 8 8 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 5 5 5 5 5 5 11 11 11 11 19 19 19 19 19 19 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 22 8 20 22 9 18 9 18 6 20 22 6 20 22 10 22 10 22 10 18 10 18 10 18 61.0818 -173.9593 -55.6756 69.2833 -176.6004 -51.6415 -55.4119 59.7164 68.3022 -176.5696 -17.1466 -131.6505 91.939 -140.9796 104.5165 -31.894 35.9685 -71.6787 -83.2064 169.1464 -12.5268 108.1145 -115.0348 98.6396 -140.7191 -3.8684 170.6419 -58.2222 -83.0811 48.0548 129.101 -14.3517 -127.4649 89.0823 -2.7056 -146.1584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00096 0.00159 0.00208 0.00247 0.00421 0.00523 0.00534 0.00810 0.00930 0.01054 0.01125 0.01184 0.01279 0.01362 0.01402 0.01586 0.01788 0.01815 0.01918 0.01991 0.02284 0.02403 0.02694 0.02821 0.03071 0.03412 0.03784 0.03993 0.04697 0.05297 0.05507 0.06352 0.06733 0.07465 0.08188 0.09595 0.10646 0.12326 0.12399 0.14933 0.20094 0.21717 0.29006 0.31916 0.34612 0.37557 0.39182 0.40909 0.41947 0.42986 0.47598 0.48470 0.48833 0.51411 0.53619 0.53661 0.53829 0.54342 0.72624 Angle between quadratic step and forces= 74.22 degrees. 1 2 3 0.00105147 0.00000133 0.00000000 0.00000133 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.64767 2.66474 2.58251 2.91963 1.87403 1.94728 3.23265 2.84283 3.13634 1.88672 1.82970 1.81623 1.88762 1.81894 3.13968 1.84097 1.82021 1.84801 3.44453 1.82014 3.53946 1.84129 1.90470 1.99703 1.85101 1.96281 1.88062 1.86027 1.97024 1.96333 1.91661 1.77668 2.01968 1.87744 1.78295 2.00412 1.83781 1.81116 1.81819 1.88824 1.76451 2.03994 1.75533 1.86346 1.86997 2.13237 2.19574 1.86752 1.96258 3.04038 3.14370 2.93929 2.88600 2.89241 2.88330 3.28271 3.28491 3.11339 3.27821 3.19477 3.15978 1.06608 -3.03616 -0.97172 1.20922 -3.08226 -0.90131 -0.96712 1.04225 1.19210 -3.08172 -0.29926 -2.29773 1.60464 -2.46056 1.82416 -0.55666 0.62777 -1.25103 -1.45223 2.95216 -0.21863 1.88695 -2.00774 1.72159 -2.45601 -0.06752 2.97826 -1.01617 -1.45004 0.83872 2.25324 -0.25049 -2.22468 1.55478 -0.04722 -2.55094 -0.00003 0.00001 -0.00003 -0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00010 -0.00008 -0.00016 0.00005 -0.00018 -0.00043 0.00036 -0.00009 0.00004 -0.00005 -0.00002 -0.00003 -0.00001 0.00039 -0.00003 0.00002 0.00003 -0.00117 -0.00000 -0.00008 -0.00003 0.00008 -0.00003 0.00002 -0.00004 -0.00013 0.00010 0.00019 0.00022 0.00005 0.00015 0.00019 -0.00009 -0.00008 -0.00106 -0.00025 0.00019 0.00001 -0.00170 0.00013 0.00050 -0.00139 0.00016 0.00045 0.00017 0.00146 0.00010 0.00168 0.00017 -0.00029 -0.00029 0.00017 0.00028 0.00003 0.00042 0.00012 0.00068 0.00022 -0.00033 -0.00083 0.00038 0.00077 0.00034 0.00073 0.00040 0.00079 0.00070 0.00072 0.00108 0.00110 0.00021 -0.00018 0.00042 -0.00031 -0.00070 -0.00010 -0.00011 0.00026 -0.00046 -0.00009 -0.00127 -0.00051 0.00022 -0.00208 -0.00132 -0.00059 -0.00313 0.00132 -0.00324 0.00120 0.00301 -0.00098 0.00282 -0.00117 0.00390 -0.00010 -0.00010 0.00010 -0.00008 -0.00016 0.00005 -0.00018 -0.00043 0.00036 -0.00009 0.00004 -0.00005 -0.00002 -0.00003 -0.00001 0.00039 -0.00003 0.00002 0.00003 -0.00117 -0.00000 -0.00008 -0.00003 0.00008 -0.00003 0.00002 -0.00004 -0.00013 0.00010 0.00019 0.00022 0.00005 0.00015 0.00019 -0.00009 -0.00008 -0.00106 -0.00025 0.00019 0.00001 -0.00170 0.00013 0.00050 -0.00139 0.00016 0.00045 0.00017 0.00146 0.00009 0.00167 0.00017 -0.00029 -0.00029 0.00017 0.00028 0.00003 0.00042 0.00012 0.00068 0.00022 -0.00033 -0.00083 0.00038 0.00077 0.00034 0.00073 0.00040 0.00079 0.00070 0.00072 0.00108 0.00110 0.00021 -0.00018 0.00042 -0.00031 -0.00070 -0.00010 -0.00011 0.00025 -0.00046 -0.00009 -0.00127 -0.00051 0.00022 -0.00208 -0.00132 -0.00059 -0.00313 0.00132 -0.00325 0.00120 0.00301 -0.00098 0.00282 -0.00117 0.00390 -0.00010 2.64757 2.66484 2.58243 2.91947 1.87407 1.94710 3.23222 2.84319 3.13625 1.88677 1.82965 1.81621 1.88759 1.81894 3.14007 1.84094 1.82023 1.84804 3.44336 1.82014 3.53938 1.84126 1.90478 1.99699 1.85103 1.96277 1.88048 1.86037 1.97043 1.96355 1.91666 1.77683 2.01987 1.87735 1.78287 2.00306 1.83756 1.81134 1.81821 1.88654 1.76464 2.04043 1.75394 1.86362 1.87043 2.13254 2.19720 1.86761 1.96425 3.04055 3.14341 2.93899 2.88617 2.89270 2.88333 3.28313 3.28503 3.11408 3.27843 3.19444 3.15896 1.06646 -3.03540 -0.97138 1.20995 -3.08186 -0.90052 -0.96642 1.04297 1.19317 -3.08062 -0.29905 -2.29792 1.60506 -2.46087 1.82346 -0.55676 0.62765 -1.25078 -1.45269 2.95207 -0.21990 1.88645 -2.00751 1.71950 -2.45734 -0.06811 2.97513 -1.01485 -1.45329 0.83992 2.25625 -0.25147 -2.22186 1.55361 -0.04332 -2.55104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.004135 0.001052 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.162626e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 686.7996495318 22 22 22 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) -0.0223382569 0.000000 1.401087 0.000000 1.410120 2.290523 0.000000 1.366604 2.326781 2.308360 0.000000 1.545001 2.355294 2.388293 2.336671 0.000000 2.135934 2.613769 2.612856 3.213275 0.991692 0.000000 2.160298 3.268387 2.723622 2.549456 1.030456 1.654709 0.000000 3.333260 3.125582 3.215335 4.686807 2.998499 2.140257 3.706923 0.000000 3.052106 4.218025 2.014567 3.524351 3.293208 3.430509 2.977658 4.194998 0.000000 5.559929 6.223452 4.840426 6.573823 4.864821 4.182275 4.685752 3.870900 3.918299 0.000000 3.397395 4.665343 3.595845 3.441756 2.529550 2.982365 1.504363 4.866336 2.950387 4.671575 0.000000 3.443449 4.763971 3.236659 3.613937 2.857945 3.172491 1.968570 4.748471 2.112765 4.128581 0.998887 0.000000 3.426803 2.755700 3.188036 4.734393 3.794818 3.243609 4.638790 1.659679 4.643215 5.103255 5.889764 5.692238 0.000000 2.708213 1.839498 2.723600 3.939122 3.320520 2.998726 4.231468 2.093923 4.475674 5.589195 5.566283 5.449779 0.974200 0.000000 3.735636 5.045511 4.034632 3.410805 3.093920 3.734405 2.108638 5.690740 3.409727 5.571671 0.962544 1.582634 6.588600 6.164294 0.000000 3.692238 3.214482 3.090634 4.946016 4.255992 3.765540 4.989501 2.241612 4.385086 5.018213 6.102420 5.753416 0.963214 1.540141 6.784080 0.000000 3.727029 4.941374 2.869052 4.154516 3.604115 3.672935 3.068211 4.553895 0.968234 3.473208 2.634245 1.661446 5.267001 5.184787 3.152111 5.060509 0.000000 4.009781 5.065442 3.112092 4.697451 3.708932 3.511648 3.298029 4.051055 1.535432 2.509200 3.045043 2.175100 4.913111 5.003669 3.755087 4.709509 0.977925 0.000000 3.470665 3.546359 3.465634 4.738999 2.693218 1.710644 3.229843 0.998410 4.102236 3.369506 4.272855 4.239138 2.645101 2.941675 5.154018 3.180446 4.267321 3.719881 0.000000 4.197113 4.099394 4.365978 5.427304 3.279140 2.311683 3.834830 1.574615 5.036997 3.842458 4.881348 4.971952 3.119294 3.466796 5.759827 3.787341 5.142786 4.564178 0.963175 0.000000 4.666618 5.348838 3.888044 5.697265 4.114374 3.479004 3.998731 3.223525 3.073738 0.961107 4.131543 3.542073 4.355784 4.765593 5.023520 4.240237 2.780147 1.822767 2.825930 3.493946 0.000000 4.218776 4.740270 3.661167 5.359048 3.539557 2.758666 3.603040 2.367969 3.340933 1.555878 4.042828 3.649504 3.699004 4.116932 4.978449 3.770987 3.209268 2.372380 1.873001 2.521350 0.974370 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1391,-1.03,-.1308;2.3871,-.4199,.0518;.4856,-.4269,-1.2252;1.1859,-2.3917,-.2364;.319,-.7141,1.1399;.1805,.2582,1.2777;-.5886,-1.2018,1.1547;.776,2.2007,.605;-1.4883,-.5512,-1.6082;-3.0301,2.6437,.0558;-1.9624,-1.8004,1.0223;-2.271,-1.4133,.1547;2.0305,2.2604,-.48;2.3866,1.3549,-.4319;-1.9943,-2.7589,.9405;1.7657,2.3808,-1.3983;-2.3821,-.5138,-1.2378;-2.4983,.4242,-.9869;.048,1.9634,1.2457;.2372,2.4303,2.0666;-2.3183,2.1,-.293;-1.5763,2.1649,.3352; 0.8715873 0.7937258 0.5351179 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= 292 RedAO= T EigKep= 1.52D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549852292446 -783.549852292 1 7.811780310147e+02 -3.232814410954e+03 9.813092163723e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.13D+01 1.17D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.96D+00 2.06D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.64D-02 1.97D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.00D-04 1.12D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.61D-07 3.31D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.39D-10 1.07D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 9.86D-14 2.71D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 8.43D-17 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 382 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.685 1.481 70.119 -0.585 -0.670 60.397 77.491 0.392 81.046 -0.006 -0.163 74.969 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3466.200S Fri Sep 30 02:06:42 2022 -24.65628 -24.65236 -24.64336 -19.18590 -19.17547 -19.15909 -19.15068 -19.14724 -19.12758 -6.87423 -1.21099 -1.16875 -1.16428 -1.08590 -1.06527 -1.04497 -1.04147 -1.03511 -1.01363 -0.60923 -0.59859 -0.58681 -0.56984 -0.56437 -0.56247 -0.54496 -0.53071 -0.51295 -0.50371 -0.46822 -0.45423 -0.43702 -0.42603 -0.42260 -0.41338 -0.41152 -0.40328 -0.39188 -0.38722 -0.37656 -0.37528 -0.37166 -0.35358 -0.35018 -0.34329 -0.32370 -0.02558 0.00720 0.01667 0.02374 0.04993 0.05755 0.07276 0.08548 0.09024 0.10636 0.11657 0.11817 0.12996 0.13604 0.14175 0.14545 0.15482 0.16246 0.17236 0.17431 0.18614 0.19429 0.20094 0.20854 0.21345 0.21561 0.21874 0.22373 0.24435 0.24713 0.25345 0.25691 0.26032 0.26391 0.27649 0.27894 0.28496 0.28977 0.29696 0.31069 0.31402 0.32089 0.32983 0.34461 0.35146 0.36033 0.38312 0.38548 0.39074 0.41001 0.42336 0.44319 0.46304 0.47022 0.48005 0.48475 0.50035 0.50265 0.52000 0.53245 0.54041 0.55147 0.55623 0.56908 0.57414 0.58885 0.60066 0.62234 0.62444 0.65365 0.67113 0.75644 0.90386 0.92219 0.92539 0.94469 0.95814 0.96621 0.97590 0.99636 1.00098 1.01368 1.01982 1.03306 1.04044 1.05732 1.06574 1.06725 1.07260 1.09265 1.13304 1.15243 1.20819 1.22316 1.23767 1.25500 1.27007 1.28577 1.29053 1.30336 1.32068 1.32410 1.33214 1.35620 1.37348 1.37754 1.38239 1.40113 1.41427 1.41885 1.42800 1.43679 1.45514 1.46099 1.47044 1.48615 1.50212 1.51844 1.52713 1.54032 1.56974 1.58567 1.60483 1.61245 1.65197 1.69331 1.70407 1.71569 1.72566 1.75212 1.78047 1.79347 1.85379 1.93613 1.97276 1.98755 1.99697 2.00805 2.01591 2.05206 2.08411 2.13233 2.19784 2.24178 2.25610 2.26606 2.27988 2.30085 2.33467 2.37012 2.40575 2.41009 2.44753 2.55276 2.56553 2.59442 2.63821 2.65175 2.66168 2.70868 2.72211 2.77890 2.82529 2.85121 3.03213 3.07776 3.08868 3.10039 3.10818 3.12508 3.13184 3.14703 3.17060 3.18900 3.20992 3.26089 3.26698 3.28837 3.30685 3.31182 3.33983 3.40897 3.61487 3.63752 3.69278 3.70089 3.72109 3.76404 3.77499 3.80067 3.80537 3.82075 3.82387 3.83249 3.85664 3.86844 3.87318 3.88690 3.90464 3.91126 3.92148 3.96022 3.98421 4.07738 4.25153 4.27011 4.39115 4.63264 4.65331 4.94795 4.97645 4.98492 5.00703 5.01711 5.07779 5.30832 5.34685 5.36157 5.41107 5.43287 5.46963 5.59413 5.62589 5.63388 5.64673 5.66023 5.74253 6.31535 6.31971 6.36411 6.39481 6.42768 6.45272 6.48529 6.60883 6.64014 14.54370 49.84737 49.85773 49.87660 49.88994 49.92281 49.94611 66.82337 66.83797 66.84557 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 B F F F O H H H H H O H O H H H O H O H O H 0.810250 -0.360114 -0.387171 -0.290061 -0.756787 0.443534 0.527634 0.444556 0.254224 0.281057 -0.686998 0.395036 -0.560963 0.295492 0.285099 0.262890 -0.579653 0.376130 -0.764005 0.305791 -0.656216 0.360276 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.810250 -0.360114 -0.387171 -0.290061 0.214381 -0.006863 -0.002581 0.050701 -0.013659 -0.014882 0.00000 -8.46310415e-01 1.56591718e+00 9.21822494e-01 6.76853743e+01 1.48056481e+00 7.01189876e+01 -5.85201643e-01 -6.70259257e-01 6.03968020e+01 -5.3198 0.0002 0.0006 0.0009 1.6353 2.7354 34.1596 44.9088 50.7016 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 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30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4341,.3913,.0827;2.2652,-.7308,-.0327;.596,.2321,1.2055;2.0965,1.5866,.0909;.5392,.3915,-1.1768;-.0284,-.4187,-1.2468;-.0476,1.2359,-1.2432;-.3699,-2.3652,-.4252;-1.0992,1.2673,1.5424;-3.9518,-.989,.0847;-.9968,2.4013,-1.1794;-1.4333,2.2607,-.292;.738,-2.9098,.6841;1.466,-2.2712,.5774;-.5882,3.2727,-1.1674;.4625,-2.8299,1.6036;-1.9182,1.6135,1.1593;-2.4522,.8154,.9744;-.9209,-1.8701,-1.0946;-.9781,-2.43,-1.8762;-3.0651,-.8045,.4063;-2.4441,-1.2448,-.2018; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF32 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 686.7996495318 22 22 22 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) -0.0223382569 0.000000 1.401087 0.000000 1.410120 2.290523 0.000000 1.366604 2.326781 2.308360 0.000000 1.545001 2.355294 2.388293 2.336671 0.000000 2.135934 2.613769 2.612856 3.213275 0.991692 0.000000 2.160298 3.268387 2.723622 2.549456 1.030456 1.654709 0.000000 3.333260 3.125582 3.215335 4.686807 2.998499 2.140257 3.706923 0.000000 3.052106 4.218025 2.014567 3.524351 3.293208 3.430509 2.977658 4.194998 0.000000 5.559929 6.223452 4.840426 6.573823 4.864821 4.182275 4.685752 3.870900 3.918299 0.000000 3.397395 4.665343 3.595845 3.441756 2.529550 2.982365 1.504363 4.866336 2.950387 4.671575 0.000000 3.443449 4.763971 3.236659 3.613937 2.857945 3.172491 1.968570 4.748471 2.112765 4.128581 0.998887 0.000000 3.426803 2.755700 3.188036 4.734393 3.794818 3.243609 4.638790 1.659679 4.643215 5.103255 5.889764 5.692238 0.000000 2.708213 1.839498 2.723600 3.939122 3.320520 2.998726 4.231468 2.093923 4.475674 5.589195 5.566283 5.449779 0.974200 0.000000 3.735636 5.045511 4.034632 3.410805 3.093920 3.734405 2.108638 5.690740 3.409727 5.571671 0.962544 1.582634 6.588600 6.164294 0.000000 3.692238 3.214482 3.090634 4.946016 4.255992 3.765540 4.989501 2.241612 4.385086 5.018213 6.102420 5.753416 0.963214 1.540141 6.784080 0.000000 3.727029 4.941374 2.869052 4.154516 3.604115 3.672935 3.068211 4.553895 0.968234 3.473208 2.634245 1.661446 5.267001 5.184787 3.152111 5.060509 0.000000 4.009781 5.065442 3.112092 4.697451 3.708932 3.511648 3.298029 4.051055 1.535432 2.509200 3.045043 2.175100 4.913111 5.003669 3.755087 4.709509 0.977925 0.000000 3.470665 3.546359 3.465634 4.738999 2.693218 1.710644 3.229843 0.998410 4.102236 3.369506 4.272855 4.239138 2.645101 2.941675 5.154018 3.180446 4.267321 3.719881 0.000000 4.197113 4.099394 4.365978 5.427304 3.279140 2.311683 3.834830 1.574615 5.036997 3.842458 4.881348 4.971952 3.119294 3.466796 5.759827 3.787341 5.142786 4.564178 0.963175 0.000000 4.666618 5.348838 3.888044 5.697265 4.114374 3.479004 3.998731 3.223525 3.073738 0.961107 4.131543 3.542073 4.355784 4.765593 5.023520 4.240237 2.780147 1.822767 2.825930 3.493946 0.000000 4.218776 4.740270 3.661167 5.359048 3.539557 2.758666 3.603040 2.367969 3.340933 1.555878 4.042828 3.649504 3.699004 4.116932 4.978449 3.770987 3.209268 2.372380 1.873001 2.521350 0.974370 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1391,-1.03,-.1308;2.3871,-.4199,.0518;.4856,-.4269,-1.2252;1.1859,-2.3917,-.2364;.319,-.7141,1.1399;.1805,.2582,1.2777;-.5886,-1.2018,1.1547;.776,2.2007,.605;-1.4883,-.5512,-1.6082;-3.0301,2.6437,.0558;-1.9624,-1.8004,1.0223;-2.271,-1.4133,.1547;2.0305,2.2604,-.48;2.3866,1.3549,-.4319;-1.9943,-2.7589,.9405;1.7657,2.3808,-1.3983;-2.3821,-.5138,-1.2378;-2.4983,.4242,-.9869;.048,1.9634,1.2457;.2372,2.4303,2.0666;-2.3183,2.1,-.293;-1.5763,2.1649,.3352; 0.8715873 0.7937258 0.5351179 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= 292 RedAO= T EigKep= 1.52D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549852292455 -783.549852292 1 7.811780346947e+02 -3.232814414812e+03 9.813092165503e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT59.900S Fri Sep 30 02:06:50 2022 -24.65628 -24.65236 -24.64336 -19.18590 -19.17547 -19.15909 -19.15068 -19.14724 -19.12758 -6.87423 -1.21099 -1.16875 -1.16428 -1.08590 -1.06527 -1.04497 -1.04147 -1.03511 -1.01363 -0.60923 -0.59859 -0.58681 -0.56984 -0.56437 -0.56247 -0.54496 -0.53071 -0.51295 -0.50371 -0.46822 -0.45423 -0.43702 -0.42603 -0.42260 -0.41338 -0.41152 -0.40328 -0.39188 -0.38722 -0.37656 -0.37528 -0.37166 -0.35358 -0.35018 -0.34329 -0.32370 -0.02558 0.00720 0.01667 0.02374 0.04993 0.05755 0.07276 0.08548 0.09024 0.10636 0.11657 0.11817 0.12996 0.13604 0.14175 0.14545 0.15482 0.16246 0.17236 0.17431 0.18614 0.19429 0.20094 0.20854 0.21345 0.21561 0.21874 0.22373 0.24435 0.24713 0.25345 0.25691 0.26032 0.26391 0.27649 0.27894 0.28496 0.28977 0.29696 0.31069 0.31402 0.32089 0.32983 0.34461 0.35146 0.36033 0.38312 0.38548 0.39074 0.41001 0.42336 0.44319 0.46304 0.47022 0.48005 0.48475 0.50035 0.50265 0.52000 0.53245 0.54041 0.55147 0.55623 0.56908 0.57414 0.58885 0.60066 0.62234 0.62444 0.65365 0.67113 0.75644 0.90386 0.92219 0.92539 0.94469 0.95814 0.96621 0.97590 0.99636 1.00098 1.01368 1.01982 1.03306 1.04044 1.05732 1.06574 1.06725 1.07260 1.09265 1.13304 1.15243 1.20819 1.22316 1.23767 1.25500 1.27007 1.28577 1.29053 1.30336 1.32068 1.32410 1.33214 1.35620 1.37348 1.37754 1.38239 1.40113 1.41427 1.41885 1.42800 1.43679 1.45514 1.46099 1.47044 1.48615 1.50212 1.51844 1.52713 1.54032 1.56974 1.58567 1.60483 1.61245 1.65197 1.69331 1.70407 1.71569 1.72566 1.75212 1.78047 1.79347 1.85379 1.93613 1.97276 1.98755 1.99697 2.00805 2.01591 2.05206 2.08411 2.13233 2.19784 2.24178 2.25610 2.26606 2.27988 2.30085 2.33467 2.37012 2.40575 2.41009 2.44753 2.55276 2.56553 2.59442 2.63821 2.65175 2.66168 2.70868 2.72211 2.77890 2.82529 2.85121 3.03213 3.07776 3.08868 3.10039 3.10818 3.12508 3.13184 3.14703 3.17060 3.18900 3.20992 3.26089 3.26698 3.28837 3.30685 3.31182 3.33983 3.40897 3.61487 3.63752 3.69278 3.70089 3.72109 3.76404 3.77499 3.80067 3.80537 3.82075 3.82387 3.83249 3.85664 3.86844 3.87318 3.88690 3.90464 3.91126 3.92148 3.96022 3.98421 4.07738 4.25153 4.27011 4.39115 4.63264 4.65331 4.94795 4.97645 4.98492 5.00703 5.01711 5.07779 5.30832 5.34685 5.36157 5.41107 5.43287 5.46963 5.59413 5.62589 5.63388 5.64673 5.66023 5.74253 6.31535 6.31971 6.36411 6.39481 6.42768 6.45272 6.48529 6.60883 6.64014 14.54370 49.84738 49.85773 49.87660 49.88994 49.92281 49.94611 66.82337 66.83797 66.84557 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 B F F F O H H H H H O H O H H H O H O H O H 0.810250 -0.360114 -0.387171 -0.290062 -0.756788 0.443534 0.527634 0.444556 0.254224 0.281057 -0.686998 0.395036 -0.560963 0.295492 0.285099 0.262890 -0.579654 0.376130 -0.764005 0.305791 -0.656216 0.360276 -0.00000 -2.1511 3.9802 2.3430 5.0950 -66.5337 -52.8030 -57.9072 1.5242 -5.0435 2.2454 -7.4524 6.2783 1.1741 1.5242 -5.0435 2.2454 -13.7842 5.6996 4.2987 -37.7085 17.9515 4.3724 17.4081 20.6115 18.5175 -5.6334 -1113.9315 -904.7279 -314.6861 -97.6588 -43.3533 4.3045 10.9356 -11.9010 26.3103 -302.4131 -263.6247 -174.4518 0.3083 -30.6436 10.4959 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-215 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5498523 RMSD=2.370e-09 Dipole=-1.4806458,-1.0723524,-0.8220975 Quadrupole=-4.2123582,3.4216318,0.7907264,3.7584861,3.9205212,-0.4697061 PG=C01 [X(B1F3H12O6)] 0 1.4340755289 0.391277265 0.0827123681 0 2.2651762457 -0.7307768143 -0.0326554851 0 0.5959778239 0.2321278586 1.205522511 0 2.0964689528 1.5865909565 0.0908565967 0 0.5392394219 0.3915211803 -1.1767696744 0 -0.0283611372 -0.4186535572 -1.246762437 0 -0.0476012221 1.2359396354 -1.2432087509 0 -0.3699373652 -2.3652039045 -0.4251987623 0 -1.0991622561 1.2672532395 1.5424124699 0 -3.9518116239 -0.988950598 0.0846736828 0 -0.9968133681 2.4012869331 -1.1794018296 0 -1.4333287803 2.2607482542 -0.2920015183 0 0.7380111309 -2.9097621557 0.6840536652 0 1.4659564516 -2.2711841507 0.5773819207 0 -0.5881741167 3.2727006056 -1.1674418168 0 0.4625363089 -2.829860005 1.6035704883 0 -1.918209079 1.613500154 1.1593299563 0 -2.4522219424 0.8153892723 0.9744327606 0 -0.920882708 -1.8700520689 -1.0946064054 0 -0.9781221793 -2.4300401667 -1.8761710389 0 -3.0651066612 -0.8045254184 0.4063397157 0 -2.4441006311 -1.2448320173 -0.2018364586 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4341,.3913,.0827;2.2652,-.7308,-.0327;.596,.2321,1.2055;2.0965,1.5866,.0909;.5392,.3915,-1.1768;-.0284,-.4187,-1.2468;-.0476,1.2359,-1.2432;-.3699,-2.3652,-.4252;-1.0992,1.2673,1.5424;-3.9518,-.989,.0847;-.9968,2.4013,-1.1794;-1.4333,2.2607,-.292;.738,-2.9098,.6841;1.466,-2.2712,.5774;-.5882,3.2727,-1.1674;.4625,-2.8299,1.6036;-1.9182,1.6135,1.1593;-2.4522,.8154,.9744;-.9209,-1.8701,-1.0946;-.9781,-2.43,-1.8762;-3.0651,-.8045,.4063;-2.4441,-1.2448,-.2018; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF32 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 686.7996495318 22 22 22 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) -0.0223382569 0.000000 1.401087 0.000000 1.410120 2.290523 0.000000 1.366604 2.326781 2.308360 0.000000 1.545001 2.355294 2.388293 2.336671 0.000000 2.135934 2.613769 2.612856 3.213275 0.991692 0.000000 2.160298 3.268387 2.723622 2.549456 1.030456 1.654709 0.000000 3.333260 3.125582 3.215335 4.686807 2.998499 2.140257 3.706923 0.000000 3.052106 4.218025 2.014567 3.524351 3.293208 3.430509 2.977658 4.194998 0.000000 5.559929 6.223452 4.840426 6.573823 4.864821 4.182275 4.685752 3.870900 3.918299 0.000000 3.397395 4.665343 3.595845 3.441756 2.529550 2.982365 1.504363 4.866336 2.950387 4.671575 0.000000 3.443449 4.763971 3.236659 3.613937 2.857945 3.172491 1.968570 4.748471 2.112765 4.128581 0.998887 0.000000 3.426803 2.755700 3.188036 4.734393 3.794818 3.243609 4.638790 1.659679 4.643215 5.103255 5.889764 5.692238 0.000000 2.708213 1.839498 2.723600 3.939122 3.320520 2.998726 4.231468 2.093923 4.475674 5.589195 5.566283 5.449779 0.974200 0.000000 3.735636 5.045511 4.034632 3.410805 3.093920 3.734405 2.108638 5.690740 3.409727 5.571671 0.962544 1.582634 6.588600 6.164294 0.000000 3.692238 3.214482 3.090634 4.946016 4.255992 3.765540 4.989501 2.241612 4.385086 5.018213 6.102420 5.753416 0.963214 1.540141 6.784080 0.000000 3.727029 4.941374 2.869052 4.154516 3.604115 3.672935 3.068211 4.553895 0.968234 3.473208 2.634245 1.661446 5.267001 5.184787 3.152111 5.060509 0.000000 4.009781 5.065442 3.112092 4.697451 3.708932 3.511648 3.298029 4.051055 1.535432 2.509200 3.045043 2.175100 4.913111 5.003669 3.755087 4.709509 0.977925 0.000000 3.470665 3.546359 3.465634 4.738999 2.693218 1.710644 3.229843 0.998410 4.102236 3.369506 4.272855 4.239138 2.645101 2.941675 5.154018 3.180446 4.267321 3.719881 0.000000 4.197113 4.099394 4.365978 5.427304 3.279140 2.311683 3.834830 1.574615 5.036997 3.842458 4.881348 4.971952 3.119294 3.466796 5.759827 3.787341 5.142786 4.564178 0.963175 0.000000 4.666618 5.348838 3.888044 5.697265 4.114374 3.479004 3.998731 3.223525 3.073738 0.961107 4.131543 3.542073 4.355784 4.765593 5.023520 4.240237 2.780147 1.822767 2.825930 3.493946 0.000000 4.218776 4.740270 3.661167 5.359048 3.539557 2.758666 3.603040 2.367969 3.340933 1.555878 4.042828 3.649504 3.699004 4.116932 4.978449 3.770987 3.209268 2.372380 1.873001 2.521350 0.974370 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1391,-1.03,-.1308;2.3871,-.4199,.0518;.4856,-.4269,-1.2252;1.1859,-2.3917,-.2364;.319,-.7141,1.1399;.1805,.2582,1.2777;-.5886,-1.2018,1.1547;.776,2.2007,.605;-1.4883,-.5512,-1.6082;-3.0301,2.6437,.0558;-1.9624,-1.8004,1.0223;-2.271,-1.4133,.1547;2.0305,2.2604,-.48;2.3866,1.3549,-.4319;-1.9943,-2.7589,.9405;1.7657,2.3808,-1.3983;-2.3821,-.5138,-1.2378;-2.4983,.4242,-.9869;.048,1.9634,1.2457;.2372,2.4303,2.0666;-2.3183,2.1,-.293;-1.5763,2.1649,.3352; 0.8715873 0.7937258 0.5351179 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= 292 RedAO= T EigKep= 1.52D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549852292455 -783.549852292 1 7.811780346947e+02 -3.232814414812e+03 9.813092165503e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.3782 168.04 0.0168 0.000 46 47 0.68409 -783.278708107 2 Singlet-A 7.7361 160.27 0.0382 0.000 45 47 0.66566 45 50 0.14267 46 47 -0.10414 3 Singlet-A 7.9787 155.39 0.0680 0.000 43 47 0.66975 43 48 0.15878 43 49 -0.10273 4 Singlet-A 8.0708 153.62 0.0369 0.000 44 47 0.64574 44 48 -0.20575 46 48 0.10672 5 Singlet-A 8.2240 150.76 0.0223 0.000 44 47 -0.11512 46 47 0.11406 46 48 0.65463 46 49 0.15061 6 Singlet-A 8.3789 147.97 0.0707 0.000 41 47 0.19823 42 47 0.63105 7 Singlet-A 8.5547 144.93 0.0082 0.000 45 47 -0.13688 45 48 -0.12592 45 49 0.11324 45 50 0.20298 46 48 -0.11001 46 49 0.50539 46 50 0.34219 8 Singlet-A 8.6423 143.46 0.0241 0.000 41 47 -0.28006 44 47 -0.12363 44 48 -0.31502 45 48 -0.13045 46 49 -0.33544 46 50 0.34352 9 Singlet-A 8.6807 142.83 0.0115 0.000 41 47 0.26699 42 47 -0.12054 44 48 0.36186 45 50 0.17433 46 48 0.14948 46 49 -0.27756 46 50 0.31874 10 Singlet-A 8.7579 141.57 0.0040 0.000 40 47 0.13546 41 47 0.50985 42 47 -0.13438 44 47 -0.15022 44 48 -0.37763 44 49 -0.11549 11 Singlet-A 8.8123 140.70 0.0018 0.000 40 47 0.66215 41 47 -0.12630 42 47 0.14720 12 Singlet-A 8.8269 140.46 0.0117 0.000 45 47 -0.11316 45 48 -0.33841 45 49 0.23128 45 50 0.37869 45 51 0.11257 46 50 -0.36442 13 Singlet-A 8.9292 138.85 0.0029 0.000 43 47 0.18237 43 48 -0.40595 43 49 0.49989 14 Singlet-A 8.9586 138.40 0.0138 0.000 39 47 -0.25065 44 48 -0.10241 45 48 0.51901 45 49 0.29562 45 50 0.15403 15 Singlet-A 9.0750 136.62 0.0250 0.000 39 47 0.60974 41 47 -0.10046 45 48 0.19036 45 49 0.16875 16 Singlet-A 9.1448 135.58 0.0044 0.000 45 48 -0.17616 45 49 0.52467 45 50 -0.41767 17 Singlet-A 9.2152 134.54 0.0109 0.000 36 47 0.12674 38 47 0.63493 39 47 -0.11335 43 48 -0.17093 18 Singlet-A 9.3240 132.97 0.0012 0.000 38 47 0.20326 43 48 0.50025 43 49 0.39515 43 50 -0.19278 19 Singlet-A 9.3748 132.25 0.0022 0.000 44 48 -0.18713 44 49 0.65935 20 Singlet-A 9.4580 131.09 0.0267 0.000 37 47 0.56061 42 48 -0.18135 42 49 -0.12876 42 50 0.12472 44 50 0.22697 PT2989.400S Fri Sep 30 02:13:50 2022 -24.65628 -24.65236 -24.64336 -19.18590 -19.17547 -19.15909 -19.15068 -19.14724 -19.12758 -6.87423 -1.21099 -1.16875 -1.16428 -1.08590 -1.06527 -1.04497 -1.04147 -1.03511 -1.01363 -0.60923 -0.59859 -0.58681 -0.56984 -0.56437 -0.56247 -0.54496 -0.53071 -0.51295 -0.50371 -0.46822 -0.45423 -0.43702 -0.42603 -0.42260 -0.41338 -0.41152 -0.40328 -0.39188 -0.38722 -0.37656 -0.37528 -0.37166 -0.35358 -0.35018 -0.34329 -0.32370 -0.02558 0.00720 0.01667 0.02374 0.04993 0.05755 0.07276 0.08548 0.09024 0.10636 0.11657 0.11817 0.12996 0.13604 0.14175 0.14545 0.15482 0.16246 0.17236 0.17431 0.18614 0.19429 0.20094 0.20854 0.21345 0.21561 0.21874 0.22373 0.24435 0.24713 0.25345 0.25691 0.26032 0.26391 0.27649 0.27894 0.28496 0.28977 0.29696 0.31069 0.31402 0.32089 0.32983 0.34461 0.35146 0.36033 0.38312 0.38548 0.39074 0.41001 0.42336 0.44319 0.46304 0.47022 0.48005 0.48475 0.50035 0.50265 0.52000 0.53245 0.54041 0.55147 0.55623 0.56908 0.57414 0.58885 0.60066 0.62234 0.62444 0.65365 0.67113 0.75644 0.90386 0.92219 0.92539 0.94469 0.95814 0.96621 0.97590 0.99636 1.00098 1.01368 1.01982 1.03306 1.04044 1.05732 1.06574 1.06725 1.07260 1.09265 1.13304 1.15243 1.20819 1.22316 1.23767 1.25500 1.27007 1.28577 1.29053 1.30336 1.32068 1.32410 1.33214 1.35620 1.37348 1.37754 1.38239 1.40113 1.41427 1.41885 1.42800 1.43679 1.45514 1.46099 1.47044 1.48615 1.50212 1.51844 1.52713 1.54032 1.56974 1.58567 1.60483 1.61245 1.65197 1.69331 1.70407 1.71569 1.72566 1.75212 1.78047 1.79347 1.85379 1.93613 1.97276 1.98755 1.99697 2.00805 2.01591 2.05206 2.08411 2.13233 2.19784 2.24178 2.25610 2.26606 2.27988 2.30085 2.33467 2.37012 2.40575 2.41009 2.44753 2.55276 2.56553 2.59442 2.63821 2.65175 2.66168 2.70868 2.72211 2.77890 2.82529 2.85121 3.03213 3.07776 3.08868 3.10039 3.10818 3.12508 3.13184 3.14703 3.17060 3.18900 3.20992 3.26089 3.26698 3.28837 3.30685 3.31182 3.33983 3.40897 3.61487 3.63752 3.69278 3.70089 3.72109 3.76404 3.77499 3.80067 3.80537 3.82075 3.82387 3.83249 3.85664 3.86844 3.87318 3.88690 3.90464 3.91126 3.92148 3.96022 3.98421 4.07738 4.25153 4.27011 4.39115 4.63264 4.65331 4.94795 4.97645 4.98492 5.00703 5.01711 5.07779 5.30832 5.34685 5.36157 5.41107 5.43287 5.46963 5.59413 5.62589 5.63388 5.64673 5.66023 5.74253 6.31535 6.31971 6.36411 6.39481 6.42768 6.45272 6.48529 6.60883 6.64014 14.54370 49.84738 49.85773 49.87660 49.88994 49.92281 49.94611 66.82337 66.83797 66.84557 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 B F F F O H H H H H O H O H H H O H O H O H 0.810250 -0.360114 -0.387171 -0.290062 -0.756788 0.443534 0.527634 0.444556 0.254224 0.281057 -0.686998 0.395036 -0.560963 0.295492 0.285099 0.262890 -0.579654 0.376130 -0.764005 0.305791 -0.656216 0.360276 0.00000 -2.1511 3.9802 2.3430 5.0950 -66.5337 -52.8030 -57.9072 1.5242 -5.0435 2.2454 -7.4524 6.2783 1.1741 1.5242 -5.0435 2.2454 -13.7842 5.6996 4.2987 -37.7085 17.9515 4.3724 17.4081 20.6115 18.5175 -5.6334 -1113.9315 -904.7279 -314.6861 -97.6588 -43.3533 4.3045 10.9356 -11.9010 26.3103 -302.4131 -263.6247 -174.4518 0.3083 -30.6436 10.4959 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-215 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5498523 RMSD=2.370e-09 PG=C01 [X(B1F3H12O6)] 0 1.4340755289 0.391277265 0.0827123681 0 2.2651762457 -0.7307768143 -0.0326554851 0 0.5959778239 0.2321278586 1.205522511 0 2.0964689528 1.5865909565 0.0908565967 0 0.5392394219 0.3915211803 -1.1767696744 0 -0.0283611372 -0.4186535572 -1.246762437 0 -0.0476012221 1.2359396354 -1.2432087509 0 -0.3699373652 -2.3652039045 -0.4251987623 0 -1.0991622561 1.2672532395 1.5424124699 0 -3.9518116239 -0.988950598 0.0846736828 0 -0.9968133681 2.4012869331 -1.1794018296 0 -1.4333287803 2.2607482542 -0.2920015183 0 0.7380111309 -2.9097621557 0.6840536652 0 1.4659564516 -2.2711841507 0.5773819207 0 -0.5881741167 3.2727006056 -1.1674418168 0 0.4625363089 -2.829860005 1.6035704883 0 -1.918209079 1.613500154 1.1593299563 0 -2.4522219424 0.8153892723 0.9744327606 0 -0.920882708 -1.8700520689 -1.0946064054 0 -0.9781221793 -2.4300401667 -1.8761710389 0 -3.0651066612 -0.8045254184 0.4063397157 0 -2.4441006311 -1.2448320173 -0.2018364586 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4341,.3913,.0827;2.2652,-.7308,-.0327;.596,.2321,1.2055;2.0965,1.5866,.0909;.5392,.3915,-1.1768;-.0284,-.4187,-1.2468;-.0476,1.2359,-1.2432;-.3699,-2.3652,-.4252;-1.0992,1.2673,1.5424;-3.9518,-.989,.0847;-.9968,2.4013,-1.1794;-1.4333,2.2607,-.292;.738,-2.9098,.6841;1.466,-2.2712,.5774;-.5882,3.2727,-1.1674;.4625,-2.8299,1.6036;-1.9182,1.6135,1.1593;-2.4522,.8154,.9744;-.9209,-1.8701,-1.0946;-.9781,-2.43,-1.8762;-3.0651,-.8045,.4063;-2.4441,-1.2448,-.2018; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF32 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 686.7996495318 22 22 22 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) -0.0223382569 0.000000 1.401087 0.000000 1.410120 2.290523 0.000000 1.366604 2.326781 2.308360 0.000000 1.545001 2.355294 2.388293 2.336671 0.000000 2.135934 2.613769 2.612856 3.213275 0.991692 0.000000 2.160298 3.268387 2.723622 2.549456 1.030456 1.654709 0.000000 3.333260 3.125582 3.215335 4.686807 2.998499 2.140257 3.706923 0.000000 3.052106 4.218025 2.014567 3.524351 3.293208 3.430509 2.977658 4.194998 0.000000 5.559929 6.223452 4.840426 6.573823 4.864821 4.182275 4.685752 3.870900 3.918299 0.000000 3.397395 4.665343 3.595845 3.441756 2.529550 2.982365 1.504363 4.866336 2.950387 4.671575 0.000000 3.443449 4.763971 3.236659 3.613937 2.857945 3.172491 1.968570 4.748471 2.112765 4.128581 0.998887 0.000000 3.426803 2.755700 3.188036 4.734393 3.794818 3.243609 4.638790 1.659679 4.643215 5.103255 5.889764 5.692238 0.000000 2.708213 1.839498 2.723600 3.939122 3.320520 2.998726 4.231468 2.093923 4.475674 5.589195 5.566283 5.449779 0.974200 0.000000 3.735636 5.045511 4.034632 3.410805 3.093920 3.734405 2.108638 5.690740 3.409727 5.571671 0.962544 1.582634 6.588600 6.164294 0.000000 3.692238 3.214482 3.090634 4.946016 4.255992 3.765540 4.989501 2.241612 4.385086 5.018213 6.102420 5.753416 0.963214 1.540141 6.784080 0.000000 3.727029 4.941374 2.869052 4.154516 3.604115 3.672935 3.068211 4.553895 0.968234 3.473208 2.634245 1.661446 5.267001 5.184787 3.152111 5.060509 0.000000 4.009781 5.065442 3.112092 4.697451 3.708932 3.511648 3.298029 4.051055 1.535432 2.509200 3.045043 2.175100 4.913111 5.003669 3.755087 4.709509 0.977925 0.000000 3.470665 3.546359 3.465634 4.738999 2.693218 1.710644 3.229843 0.998410 4.102236 3.369506 4.272855 4.239138 2.645101 2.941675 5.154018 3.180446 4.267321 3.719881 0.000000 4.197113 4.099394 4.365978 5.427304 3.279140 2.311683 3.834830 1.574615 5.036997 3.842458 4.881348 4.971952 3.119294 3.466796 5.759827 3.787341 5.142786 4.564178 0.963175 0.000000 4.666618 5.348838 3.888044 5.697265 4.114374 3.479004 3.998731 3.223525 3.073738 0.961107 4.131543 3.542073 4.355784 4.765593 5.023520 4.240237 2.780147 1.822767 2.825930 3.493946 0.000000 4.218776 4.740270 3.661167 5.359048 3.539557 2.758666 3.603040 2.367969 3.340933 1.555878 4.042828 3.649504 3.699004 4.116932 4.978449 3.770987 3.209268 2.372380 1.873001 2.521350 0.974370 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1391,-1.03,-.1308;2.3871,-.4199,.0518;.4856,-.4269,-1.2252;1.1859,-2.3917,-.2364;.319,-.7141,1.1399;.1805,.2582,1.2777;-.5886,-1.2018,1.1547;.776,2.2007,.605;-1.4883,-.5512,-1.6082;-3.0301,2.6437,.0558;-1.9624,-1.8004,1.0223;-2.271,-1.4133,.1547;2.0305,2.2604,-.48;2.3866,1.3549,-.4319;-1.9943,-2.7589,.9405;1.7657,2.3808,-1.3983;-2.3821,-.5138,-1.2378;-2.4983,.4242,-.9869;.048,1.9634,1.2457;.2372,2.4303,2.0666;-2.3183,2.1,-.293;-1.5763,2.1649,.3352; 0.8715873 0.7937258 0.5351179 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= 498 RedAO= T EigKep= 4.16D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554691899810 -783.591846755101 -0.037154855291 -783.592038104080 -0.000191348979 -783.592310680931 -0.000272576851 -783.592326434499 -0.000015753568 -783.592327466895 -0.000001032395 -783.592327528318 -0.000000061423 -783.592327539496 -0.000000011178 -783.592327539560 -0.000000000065 -783.592327539638 -0.000000000078 -783.592327540 10 7.810563970559e+02 -3.233020368304e+03 9.815943324334e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1490.400S Fri Sep 30 02:17:17 2022 -24.65346 -24.64850 -24.64052 -19.18218 -19.17311 -19.15751 -19.14939 -19.14625 -19.12692 -6.86237 -1.20569 -1.16433 -1.15948 -1.08188 -1.06217 -1.04210 -1.03894 -1.03264 -1.01146 -0.60518 -0.59385 -0.58354 -0.56695 -0.56161 -0.56001 -0.54184 -0.52729 -0.50868 -0.49974 -0.46624 -0.45262 -0.43573 -0.42424 -0.42047 -0.41161 -0.40979 -0.40184 -0.39010 -0.38604 -0.37480 -0.37387 -0.36988 -0.35267 -0.34922 -0.34295 -0.32359 -0.02528 0.00690 0.01624 0.02296 0.04928 0.05629 0.07194 0.08407 0.08935 0.10548 0.11581 0.11633 0.12928 0.13400 0.13879 0.14387 0.15281 0.15974 0.16948 0.17132 0.18359 0.18770 0.19731 0.20241 0.20880 0.21230 0.21364 0.22068 0.23782 0.24108 0.24507 0.24920 0.25498 0.25837 0.26262 0.27388 0.27600 0.28426 0.29172 0.30137 0.30430 0.31226 0.31710 0.33101 0.33798 0.34797 0.36510 0.37590 0.38224 0.39386 0.40544 0.41357 0.41808 0.42867 0.43357 0.46453 0.47107 0.47463 0.48323 0.49168 0.49289 0.51260 0.51672 0.52357 0.52811 0.53378 0.54165 0.55905 0.56813 0.57100 0.59282 0.60896 0.61406 0.63299 0.64213 0.65003 0.65296 0.65993 0.67572 0.69898 0.71001 0.72585 0.73437 0.75170 0.76018 0.77682 0.79454 0.79819 0.81213 0.82210 0.83602 0.84591 0.85793 0.87427 0.87853 0.88527 0.89265 0.91086 0.91749 0.92521 0.92876 0.93808 0.95768 0.97688 0.98371 0.99318 1.00367 1.01605 1.02417 1.02818 1.03175 1.04912 1.06182 1.07786 1.08251 1.08875 1.10302 1.10618 1.12212 1.12757 1.13369 1.14843 1.15276 1.16218 1.17627 1.18505 1.19448 1.21002 1.21877 1.23114 1.23996 1.25201 1.25774 1.26628 1.27845 1.28460 1.30510 1.31068 1.31318 1.32922 1.34462 1.34564 1.36649 1.37123 1.37680 1.39662 1.39701 1.40704 1.42477 1.43119 1.44305 1.45004 1.46920 1.47961 1.48353 1.49810 1.51142 1.51707 1.53406 1.55026 1.55483 1.56957 1.57832 1.60133 1.61800 1.62276 1.63350 1.64071 1.65686 1.66982 1.67824 1.69152 1.71178 1.73749 1.75518 1.78054 1.78389 1.79513 1.82997 1.85417 1.86661 1.92090 1.93573 1.97097 2.00470 2.03557 2.05380 2.08501 2.10218 2.13075 2.14383 2.19307 2.21226 2.22231 2.22959 2.28393 2.29257 2.33472 2.38871 2.50574 2.56412 2.57226 2.65295 2.67341 2.68865 2.71421 2.73291 2.73577 2.74626 2.76607 2.80099 2.81982 2.85205 2.85742 2.88541 2.94239 3.00123 3.01246 3.09220 3.12416 3.14497 3.15458 3.16495 3.19208 3.22901 3.25494 3.28233 3.29657 3.31282 3.33236 3.34876 3.36253 3.36726 3.37930 3.38684 3.40304 3.41485 3.42648 3.43585 3.45511 3.47239 3.48588 3.49651 3.50488 3.51900 3.55222 3.56996 3.60675 3.64381 3.65738 3.69903 3.74263 3.76292 3.80280 3.81342 3.86700 3.96607 3.99577 4.00692 4.01721 4.03094 4.11321 4.11975 4.14921 4.17103 4.19180 4.21661 4.22558 4.26008 4.26713 4.29325 4.32566 4.33389 4.36403 4.39250 4.59448 4.60317 4.61447 4.62667 4.63369 4.65158 4.67960 4.68239 4.68955 4.71024 4.71801 4.73799 4.74798 4.75108 4.77144 4.79412 4.80394 4.82650 4.83844 4.84465 4.84995 4.90840 4.91743 4.94690 4.96205 4.97412 5.00223 5.04013 5.05304 5.06044 5.06891 5.07733 5.09512 5.13806 5.14628 5.15613 5.17194 5.17575 5.18491 5.22718 5.22810 5.24940 5.25781 5.26660 5.27507 5.28920 5.30864 5.33767 5.36530 5.37206 5.37520 5.40360 5.40531 5.42678 5.43825 5.46461 5.47517 5.48100 5.48638 5.50724 5.54420 5.55062 5.56973 5.57978 5.59223 5.59336 5.62711 5.64048 5.68913 5.70246 5.72739 5.74628 5.75650 5.77298 5.80912 5.81247 5.83723 5.85716 5.89420 6.08469 6.39889 6.46847 6.48309 6.50667 6.55015 6.58181 6.64642 6.65042 6.65506 6.66116 6.67414 6.71973 6.74074 6.76100 6.78196 6.79578 6.87461 6.89564 6.90167 6.91783 6.92723 6.94799 6.96145 6.98466 7.00025 7.02332 7.03488 7.04131 7.05295 7.09491 7.10901 7.14215 7.19087 7.24683 7.31769 7.36018 7.44708 7.46921 7.48757 7.62653 7.99774 8.03255 14.33830 14.35100 14.37231 14.37586 14.37859 14.38520 14.38892 14.40258 14.41484 14.42249 14.43007 14.43670 14.44615 14.44702 14.46206 14.46428 14.48967 14.57238 14.63668 14.64787 14.65444 14.66607 14.69491 14.78567 14.95849 15.00037 15.01056 15.05345 15.06097 15.08423 16.03137 19.33410 19.34266 19.36550 19.37391 19.38006 19.38817 19.40975 19.41944 19.44587 19.46472 19.51448 19.54909 19.58996 19.60910 19.62695 49.96775 49.99147 50.00188 50.02538 50.04637 50.08510 66.99652 67.06575 67.09131 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 B F F F O H H H H H O H O H H H O H O H O H 1.059601 -0.380823 -0.420993 -0.346480 -0.925376 0.470293 0.586726 0.510894 0.274990 0.238743 -0.720628 0.467544 -0.569139 0.311816 0.233872 0.229858 -0.641061 0.386076 -0.781484 0.266867 -0.630758 0.379460 -0.00000 -2.1584 3.9171 2.3062 5.0319 -65.5758 -52.5770 -57.4355 1.7219 -4.6915 2.0608 -7.0463 5.9524 1.0939 1.7219 -4.6915 2.0608 -14.1322 6.2026 4.3701 -36.0049 17.4499 3.9600 16.3398 19.8074 17.8752 -5.1300 -1103.3712 -902.7914 -313.2600 -94.4111 -39.3820 6.9000 9.7908 -11.6682 25.7915 -299.8574 -260.8577 -173.9519 0.1851 -28.9971 10.6631 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-215 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5923275 RMSD=2.946e-09 Dipole=-1.4716806,-1.0479556,-0.8094642 Quadrupole=-4.1517718,3.4109272,0.7408446,3.431131,3.6460643,-0.4707763 PG=C01 [X(B1F3H12O6)] 0 1.4340755289 0.391277265 0.0827123681 0 2.2651762457 -0.7307768143 -0.0326554851 0 0.5959778239 0.2321278586 1.205522511 0 2.0964689528 1.5865909565 0.0908565967 0 0.5392394219 0.3915211803 -1.1767696744 0 -0.0283611372 -0.4186535572 -1.246762437 0 -0.0476012221 1.2359396354 -1.2432087509 0 -0.3699373652 -2.3652039045 -0.4251987623 0 -1.0991622561 1.2672532395 1.5424124699 0 -3.9518116239 -0.988950598 0.0846736828 0 -0.9968133681 2.4012869331 -1.1794018296 0 -1.4333287803 2.2607482542 -0.2920015183 0 0.7380111309 -2.9097621557 0.6840536652 0 1.4659564516 -2.2711841507 0.5773819207 0 -0.5881741167 3.2727006056 -1.1674418168 0 0.4625363089 -2.829860005 1.6035704883 0 -1.918209079 1.613500154 1.1593299563 0 -2.4522219424 0.8153892723 0.9744327606 0 -0.920882708 -1.8700520689 -1.0946064054 0 -0.9781221793 -2.4300401667 -1.8761710389 0 -3.0651066612 -0.8045254184 0.4063397157 0 -2.4441006311 -1.2448320173 -0.2018364586