Gaussian 16 GINC-CIBELES2-045 LAMSABHI Optimization 5H2O-BF3/ CONF17 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5346,-.331,.4321;1.0525,2.6048,-.4013;.113,2.7905,-.6377;-.2132,-2.2497,2.3902;-.2384,-2.9245,1.7049;1.2184,3.0633,.4245;-.8531,-1.598,2.0844;1.0904,.0408,-.4008;1.147,1.0543,-.4028;-1.5732,2.7302,-.984;-1.8729,2.0196,-.4065;-1.6023,2.3304,-1.8586;2.0596,-.9486,1.7613;1.3023,-1.4798,2.1012;2.3315,-.3691,2.4751;-.3141,-.5149,-.6849;-.225,-1.8836,-.6418;-1.1799,-.0447,.3227;-.7048,-.0311,-1.9091; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070916/Gau-11517.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070916/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF17/o #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 5H2O-BF3/ CONF17 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 14 9 16 11 12 14 15 17 18 19 1.0145 1.5569 0.9865 0.959 1.5533 1.7225 0.9621 0.9632 1.7242 1.0151 1.5369 0.9634 0.9621 0.9856 0.9588 1.3723 1.4092 1.3731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 14 14 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.3221 104.2199 117.8724 103.3534 102.5238 103.2151 110.0681 114.7976 114.3038 102.1082 103.1184 103.2436 104.4276 119.4399 106.6684 107.1859 107.9754 107.3055 110.497 113.4469 110.1916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 3 9 14 1 3 9 14 13 10 8 13 13 10 8 13 7 4 11 10 7 4 11 10 -1 -1 -1 -1 -2 -2 -2 -2 173.691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.7086 173.3163 167.8792 180.192 184.5788 180.1842 185.0413 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 1 16 1 16 11 12 11 12 1 15 1 15 14 15 14 15 17 18 19 17 18 19 -131.9393 -2.7822 -15.9744 113.1827 -80.3747 174.1877 42.0382 -63.3994 68.3722 -166.8614 -37.3283 87.4381 123.7369 6.2205 -5.0376 -122.554 -51.1777 67.8792 -173.3593 -179.7418 -60.685 58.0765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 564.0686116899 19 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= 258 RedAO= T EigKep= 2.26D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 30 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00174 0.00251 0.00300 0.00832 0.00920 0.01391 0.02001 0.02316 0.02442 0.02997 0.03063 0.03390 0.04672 0.04815 0.05600 0.06028 0.06861 0.07242 0.07622 0.07756 0.08607 0.09619 0.10229 0.10980 0.11905 0.12595 0.13686 0.16314 0.16723 0.18218 0.21217 0.25177 0.25482 0.26537 0.32816 0.36258 0.44117 0.44552 0.48707 0.49921 0.50174 0.51250 0.54870 0.54947 0.55066 0.55515 0.55711 0.57646 0.78215 0.99013 -2.41173746e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.90592 3.00529 1.86759 1.81618 3.00498 3.26856 1.82114 1.83547 3.26876 1.90595 2.89843 1.83553 1.82106 1.86764 1.81619 2.59345 2.73295 2.59319 1.88113 1.85162 2.20505 1.82201 1.92800 1.75853 1.92693 1.97502 1.97479 1.75802 1.93214 1.82267 1.85072 2.20452 1.88108 1.87695 1.86427 1.87701 1.90752 2.02371 1.90761 2.99140 2.89577 2.99107 2.89666 3.10109 3.28796 3.10127 3.28954 -1.97554 0.22309 0.21661 2.41524 -2.00632 2.40039 0.34969 -1.52679 1.52007 -2.40825 -0.35492 1.99994 1.97749 -0.21315 -0.22122 -2.41187 -0.94202 1.10397 -3.13309 3.13273 -1.10446 0.94166 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -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 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00007 -0.00002 -0.00001 0.00015 0.00003 -0.00001 -0.00000 -0.00010 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00010 0.00001 0.00002 0.00003 -0.00005 0.00006 0.00027 -0.00012 -0.00005 -0.00002 -0.00001 0.00019 0.00005 0.00002 0.00004 0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00001 -0.00002 0.00003 0.00002 -0.00009 -0.00004 0.00002 0.00000 0.00003 -0.00000 -0.00007 0.00032 0.00023 0.00034 0.00024 -0.00011 -0.00021 -0.00016 -0.00026 0.00020 0.00024 0.00012 0.00016 0.00020 0.00013 0.00026 0.00019 -0.00032 -0.00030 -0.00027 -0.00022 -0.00020 -0.00017 -0.00003 0.00005 -0.00001 -0.00001 0.00006 -0.00003 -0.00001 -0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00005 0.00002 0.00008 0.00002 0.00017 -0.00003 0.00002 -0.00003 0.00005 0.00001 -0.00003 -0.00001 0.00016 0.00011 0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00004 -0.00000 -0.00013 -0.00001 -0.00003 -0.00017 -0.00001 0.00002 0.00003 -0.00019 -0.00011 -0.00010 0.00004 0.00005 -0.00022 -0.00020 -0.00008 -0.00006 0.00006 0.00030 0.00002 0.00026 0.00012 -0.00022 0.00010 -0.00024 0.00020 0.00018 0.00016 0.00016 0.00013 0.00011 -0.00003 0.00012 -0.00003 -0.00001 0.00021 -0.00000 -0.00001 -0.00000 -0.00012 -0.00005 0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00006 -0.00000 0.00007 0.00005 0.00003 0.00008 0.00044 -0.00015 -0.00003 -0.00005 0.00004 0.00020 0.00002 0.00001 0.00020 0.00013 0.00006 -0.00003 -0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00011 -0.00010 -0.00006 -0.00015 -0.00000 0.00005 0.00002 -0.00026 0.00021 0.00012 0.00038 0.00029 -0.00033 -0.00041 -0.00023 -0.00032 0.00026 0.00055 0.00014 0.00042 0.00032 -0.00009 0.00036 -0.00005 -0.00012 -0.00013 -0.00011 -0.00006 -0.00007 -0.00005 1.90589 3.00541 1.86757 1.81617 3.00518 3.26856 1.82113 1.83547 3.26863 1.90590 2.89845 1.83552 1.82105 1.86763 1.81618 2.59342 2.73289 2.59319 1.88119 1.85167 2.20508 1.82208 1.92843 1.75838 1.92690 1.97497 1.97483 1.75822 1.93216 1.82268 1.85092 2.20465 1.88114 1.87692 1.86426 1.87699 1.90753 2.02373 1.90764 2.99129 2.89566 2.99100 2.89650 3.10109 3.28800 3.10129 3.28928 -1.97533 0.22322 0.21699 2.41553 -2.00665 2.39997 0.34946 -1.52711 1.52033 -2.40770 -0.35478 2.00037 1.97780 -0.21324 -0.22087 -2.41191 -0.94214 1.10384 -3.13320 3.13267 -1.10454 0.94161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.000933 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.205920e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 14 9 16 11 12 14 15 17 18 19 1.0086 1.5903 0.9883 0.9611 1.5902 1.7296 0.9637 0.9713 1.7298 1.0086 1.5338 0.9713 0.9637 0.9883 0.9611 1.3724 1.4462 1.3723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 14 14 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 107.7805 106.0903 126.3399 104.3933 110.4661 100.7565 110.4049 113.1605 113.1471 100.7271 110.7033 104.4314 106.0385 126.3098 107.7781 107.5414 106.8146 107.545 109.2929 115.9502 109.2982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 3 9 14 1 3 9 13 10 8 13 13 10 8 7 4 11 10 7 4 11 -1 -1 -1 -1 -2 -2 -2 171.3945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.9151 171.3756 165.9662 177.6796 188.3861 177.6896 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 1 16 1 16 11 12 11 12 1 15 1 15 14 15 14 15 17 18 19 17 18 -113.1902 12.7822 12.4106 138.3831 -114.9535 137.532 20.036 -87.4786 87.0936 -137.9826 -20.3356 114.5882 113.3016 -12.2129 -12.6752 -138.1897 -53.9739 63.2526 -179.513 179.4924 -63.2812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0184519920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5346,-.331,.4321;1.0525,2.6048,-.4013;.113,2.7905,-.6377;-.2131,-2.2497,2.3902;-.2384,-2.9245,1.7049;1.2184,3.0633,.4245;-.8531,-1.598,2.0844;1.0904,.0408,-.4008;1.147,1.0543,-.4028;-1.5732,2.7302,-.984;-1.8729,2.0196,-.4065;-1.6023,2.3304,-1.8586;2.0596,-.9486,1.7613;1.3023,-1.4798,2.1012;2.3315,-.3691,2.4751;-.3141,-.5148,-.6849;-.225,-1.8836,-.6418;-1.1799,-.0447,.3228;-.7048,-.0311,-1.9091; 0.000000 3.089587 0.000000 3.592915 0.986450 0.000000 3.251267 5.741131 5.888824 0.000000 3.389734 6.056051 6.186492 0.962141 0.000000 3.408965 0.959040 1.557110 5.843044 6.294083 0.000000 3.168113 5.241543 5.253792 0.963170 1.510453 5.364153 0.000000 1.014494 2.564215 2.927823 3.838693 3.872074 3.135711 3.555172 0.000000 1.663213 1.553324 2.034378 4.535151 4.710939 2.173812 4.149888 1.015069 0.000000 4.586372 2.692559 1.722483 6.167219 6.402167 3.144544 5.354191 3.829847 3.247468 0.000000 4.223701 2.983353 2.142750 5.366880 5.619081 3.366859 4.509102 3.563248 3.170420 0.963448 0.000000 4.708596 3.040958 2.155195 6.400008 6.494102 3.702242 5.616203 3.823399 3.362563 0.962112 1.509505 0.000000 1.556864 4.279870 4.850262 2.693354 3.031265 4.311562 3.001697 2.567632 3.086681 5.853851 5.382751 6.104548 0.000000 2.039568 4.796737 5.210691 1.724176 2.148941 4.843334 2.158649 2.935492 3.565930 5.959111 5.349388 6.215685 0.985589 0.000000 2.193313 4.330534 4.959264 3.165320 3.705136 4.150311 3.435774 3.158992 3.422214 6.067790 5.629063 6.445461 0.958836 1.559767 0.000000 2.167784 3.417613 3.333159 3.532194 3.394622 4.047514 3.022080 1.536938 2.162576 3.493567 2.988450 3.336550 3.436064 3.362470 4.123880 0.000000 2.580720 4.672815 4.686287 3.054056 2.567220 5.262306 2.812144 2.343460 3.251283 4.818871 4.243325 4.597314 3.445069 3.165373 4.306358 1.372309 0.000000 2.731746 3.539420 3.260710 3.173493 3.330183 3.927026 2.371315 2.384314 2.673686 3.092297 2.296402 3.252389 3.657966 3.373927 4.131305 1.409234 2.285502 0.000000 3.253643 3.508464 3.201036 4.862969 4.653035 4.326615 4.292520 2.345865 2.622278 3.038820 2.797801 2.526773 4.685689 4.712733 5.343703 1.373092 2.295243 2.281907 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.8667,1.1264,-.7505;-2.0703,1.895,-.1768;-2.5701,1.1877,.2954;3.0593,-.295,1.1841;3.2299,-.9545,.5046;-1.957,2.6104,.4518;2.2162,-.5733,1.5574;.0123,.6223,-.963;-.7949,1.1779,-.6983;-3.1069,-.2477,1.0818;-2.2922,-.5798,1.4744;-3.2616,-.8529,.35;2.2062,1.7819,-.3035;2.6396,1.097,.2572;2.1864,2.5888,.214;-.0237,-.8279,-.4553;1.1274,-1.4374,-.8871;-.0661,-.7947,.9529;-1.1668,-1.4057,-.9503; 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0.000000 3.130861 0.000000 3.574770 0.988288 0.000000 3.258169 5.586695 5.538487 0.000000 3.645303 6.173248 6.132290 0.963705 0.000000 3.601563 0.961082 1.574958 5.983552 6.662525 0.000000 3.032196 4.958854 4.791074 0.971291 1.528884 5.429189 0.000000 1.008569 2.591290 2.969009 3.807855 4.123384 3.279954 3.355179 0.000000 1.656433 1.590164 2.091996 4.433465 4.889365 2.294241 3.898797 1.008584 0.000000 4.433212 2.692331 1.729649 5.454840 5.990906 3.224828 4.550921 3.809116 3.259168 0.000000 3.897463 2.943792 2.135548 4.551069 5.055911 3.549315 3.623961 3.354589 3.031656 0.971320 0.000000 4.895920 3.160535 2.258063 5.994168 6.412991 3.817580 5.059121 4.131804 3.652721 0.963662 1.529268 0.000000 1.590331 4.391530 4.822477 2.692449 3.156572 4.621695 2.944663 2.591469 3.131140 5.585420 4.957438 6.178147 0.000000 2.091508 4.822662 5.073503 1.729752 2.255325 5.108281 2.136020 2.968529 3.574872 5.537072 4.789688 6.136197 0.988312 0.000000 2.294121 4.620805 5.106559 3.225215 3.815419 4.652653 3.549010 3.279757 3.601235 5.979760 5.425779 6.664590 0.961089 1.574959 0.000000 2.141621 3.389007 3.322664 3.419799 3.554831 4.210366 2.734447 1.533783 2.141476 3.421660 2.734159 3.563284 3.389590 3.322413 4.210091 0.000000 2.576752 4.663709 4.680600 3.093388 2.860828 5.444334 2.672791 2.346231 3.239328 4.720617 3.946920 4.814741 3.396399 3.177782 4.337422 1.372393 0.000000 2.671667 3.521079 3.179631 2.823051 3.213761 4.183798 1.913045 2.393188 2.671708 2.822514 1.911799 3.217128 3.521601 3.179924 4.182761 1.446213 2.299244 0.000000 3.239330 3.395653 3.178448 4.718817 4.806217 4.337095 3.947238 2.346178 2.576420 3.097740 2.673836 2.872558 4.664083 4.680227 5.443893 1.372257 2.326964 2.299210 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.828,1.1909,-.7731;-2.1966,1.7691,-.2078;-2.5376,1.0936,.428;2.7275,-.3268,1.3959;3.2045,-1.0053,.9053;-2.3285,2.6358,.1861;1.812,-.6497,1.4265;.0003,.6906,-1.0592;-.8284,1.1899,-.7745;-2.7274,-.3262,1.3975;-1.812,-.6499,1.4251;-3.2084,-1.007,.9141;2.1949,1.7718,-.2046;2.5359,1.0956,.4303;2.3242,2.6379,.1916;.0006,-.7784,-.6178;1.1647,-1.3463,-1.0714;-.0004,-.7806,.8284;-1.1623,-1.3473,-1.0731; 1.3669086 0.7828634 0.7051914 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.15D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 1.09401260e-01 1.35785308e+00 1.06839940e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 -0.002151597 0.001208759 -0.003079980 0.001453147 -0.000354084 -0.001436516 -0.001956827 0.001597350 0.000017650 0.002687938 0.000344688 0.001372648 -0.000871844 -0.003031898 -0.002706214 0.001184568 0.002572171 0.002091467 -0.003587694 0.003332458 -0.001979863 0.002515958 0.000571568 0.000165746 -0.000768276 -0.003627539 0.000101691 0.002142032 0.002327146 0.000539171 -0.001625536 -0.004156275 0.002768952 -0.000913029 -0.001771798 -0.003779673 0.001083096 -0.000527851 -0.001561257 -0.001289125 -0.001046818 0.001996361 0.001958067 0.001174369 0.002679803 0.002981985 -0.000174169 -0.001795347 0.002035323 -0.008126628 0.003349097 -0.003421112 0.003695878 0.007532239 -0.001457074 0.005992673 -0.006275974 0.008126628 0.002796392 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.068968782525 -707.068969494128 -0.000000711603 -707.068969488689 0.000000005439 -707.068969506306 -0.000000017616 -707.068969506474 -0.000000000169 -707.068969506487 -0.000000000013 -707.068969506 6 7.049462440178e+02 -2.816299130067e+03 8.353429083250e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT8321.700S Fri Apr 21 22:31:52 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.535112 -0.670966 0.398006 -0.506237 0.261418 0.268572 0.272856 -0.832941 0.529313 -0.509306 0.273056 0.262566 -0.672491 0.394292 0.270983 0.815496 -0.341049 -0.404288 -0.344393 -0.00000 -24.66506 -24.64862 -24.64858 -19.18678 -19.15601 -19.15601 -19.15072 -19.15067 -6.87705 -1.21426 -1.17014 -1.16886 -1.08623 -1.05108 -1.04801 -1.03523 -1.03315 -0.61324 -0.60027 -0.57314 -0.56885 -0.56142 -0.55875 -0.53882 -0.51532 -0.50511 -0.45837 -0.45173 -0.43993 -0.42602 -0.41593 -0.41194 -0.40678 -0.39512 -0.39083 -0.38251 -0.38144 -0.35427 -0.35239 -0.34402 -0.34351 -0.02115 0.00395 0.01625 0.03832 0.04438 0.07433 0.07907 0.09516 0.10180 0.11676 0.12437 0.13656 0.14081 0.14538 0.15152 0.16117 0.16966 0.17382 0.18796 0.19124 0.19218 0.20680 0.21411 0.21693 0.23101 0.23171 0.24154 0.24401 0.24525 0.27064 0.27788 0.28083 0.28807 0.28832 0.29887 0.30110 0.32415 0.32470 0.33978 0.34962 0.35108 0.36307 0.37773 0.38737 0.41166 0.42151 0.44905 0.46139 0.47535 0.48477 0.50195 0.50948 0.51722 0.53433 0.54178 0.54989 0.55432 0.56027 0.57019 0.62841 0.63356 0.64372 0.65300 0.74032 0.91308 0.92134 0.93007 0.94405 0.95133 0.95858 0.96567 0.99158 1.00787 1.01259 1.02390 1.05072 1.05174 1.08649 1.08718 1.09428 1.13602 1.21595 1.22161 1.22407 1.22607 1.26784 1.28677 1.30826 1.32832 1.33383 1.35312 1.35772 1.36541 1.37879 1.38424 1.40298 1.40479 1.42197 1.42636 1.44380 1.44836 1.47715 1.48519 1.50617 1.52813 1.55213 1.55268 1.62133 1.62581 1.62892 1.69333 1.69380 1.69911 1.73709 1.73830 1.80410 1.82312 1.88693 1.98278 1.99187 1.99301 2.01199 2.02213 2.02240 2.11073 2.13382 2.21573 2.25322 2.25974 2.28543 2.32464 2.33047 2.39063 2.40879 2.45659 2.46747 2.58041 2.58387 2.65371 2.68184 2.70876 2.70959 2.77943 2.81172 3.06835 3.07106 3.09129 3.10038 3.11753 3.15321 3.16053 3.19775 3.24286 3.25157 3.27195 3.27506 3.30393 3.30787 3.41776 3.64427 3.65824 3.69056 3.71244 3.71779 3.77011 3.79031 3.80084 3.81225 3.82418 3.84932 3.86364 3.86736 3.87063 3.88236 3.90062 3.90683 3.94452 3.98598 4.07180 4.24363 4.26780 4.37696 4.62300 4.65404 4.92799 4.97412 4.98491 4.99448 5.06660 5.31455 5.33968 5.37445 5.37879 5.46597 5.59661 5.59887 5.63226 5.63592 5.73163 6.30042 6.33523 6.33715 6.36962 6.42951 6.45715 6.56162 6.57537 6.67174 14.53541 49.83991 49.86167 49.87613 49.89580 49.93520 66.81526 66.82597 66.84969 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.520953 -0.677678 0.396451 -0.538812 0.258547 0.280509 0.284548 -0.779725 0.521029 -0.539705 0.284577 0.258756 -0.677655 0.396195 0.280456 0.788209 -0.312924 -0.431628 -0.312102 -0.00000 -6.22938411e-03 1.33279438e+00 8.16429843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0158 3.3876 2.0752 3.9727 -49.1308 -42.6728 -63.5771 0.0095 -0.0318 -0.5079 2.6628 9.1208 -11.7835 0.0095 -0.0318 -0.5079 -0.3792 36.7957 -8.1336 -0.0997 -7.9011 0.5533 -0.0079 -0.1550 16.1792 0.1243 -1029.4223 -370.1364 -383.3154 0.1773 -0.7756 -0.0691 14.7840 0.0248 4.9574 -183.0731 -319.9000 -146.1844 11.5670 0.0320 0.1722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0689695 7.734E-9 8.423E-6 0.615396,2.1395517,-2.7549477,3.7751837,6.4173031,-1.327794 C01 [X(B1F3H10O5)] 0.4640085 0.9040438 1.1875766 0.000003103 0.000004038 -0.000013218 -0.000006853 0.000014618 0.000005811 0.000001258 -0.000003318 -0.000007832 0.000013665 -0.000010804 -0.000012612 -0.000011001 -0.000002135 0.000005508 0.000001621 -0.000002815 0.000000983 0.000001246 0.000003165 -0.000000148 -0.000000424 0.000017997 0.000014487 0.000004474 -0.000017398 -0.000001482 -0.000000269 -0.000001740 0.000009063 -0.000006261 -0.000002661 -0.000002406 0.000007234 -0.000001087 -0.000005164 -0.000016231 0.000006916 0.000006316 0.000003846 0.000000595 0.000004813 0.000000197 -0.000002581 -0.000001352 -0.000007906 -0.000027234 -0.000013302 0.000005745 0.000014398 0.000005522 0.000000784 0.000006798 0.000003960 0.000005772 0.000003249 0.000001053 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6143,-.2994,.4327;1.0147,2.6263,-.5068;.0356,2.756,-.5423;-.4688,-1.972,2.2978;-.5528,-2.8418,1.8914;1.3754,3.2787,.0997;-.9289,-1.3742,1.686;1.2441,.0461,-.4395;1.2492,1.0546,-.4488;-1.6727,2.4907,-.5987;-1.7276,1.5896,-.2404;-1.9743,2.4057,-1.51;1.9834,-.9636,1.8297;1.1547,-1.3924,2.1557;2.3998,-.5244,2.5764;-.1224,-.5533,-.7945;.0033,-1.9194,-.7589;-1.0448,-.1313,.2363;-.5096,-.017,-1.9968; Gaussian 16 GINC-CIBELES2-045 LAMSABHI Optimization 5H2O-BF3/ CONF17 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6143,-.2994,.4327;1.0147,2.6263,-.5068;.0356,2.756,-.5423;-.4688,-1.972,2.2978;-.5528,-2.8418,1.8914;1.3754,3.2787,.0997;-.9289,-1.3742,1.686;1.2441,.0461,-.4395;1.2492,1.0546,-.4488;-1.6727,2.4907,-.5987;-1.7276,1.5896,-.2404;-1.9743,2.4057,-1.51;1.9834,-.9636,1.8297;1.1547,-1.3924,2.1557;2.3998,-.5244,2.5764;-.1224,-.5533,-.7945;.0033,-1.9194,-.7589;-1.0448,-.1313,.2363;-.5096,-.017,-1.9968; Optimization 5H2O-BF3/ CONF17 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF17/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 14 9 16 11 12 14 15 17 18 19 1.0086 1.5903 0.9883 0.9611 1.5902 1.7296 0.9637 0.9713 1.7298 1.0086 1.5338 0.9713 0.9637 0.9883 0.9611 1.3724 1.4462 1.3723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 14 14 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 107.7805 106.0903 126.3399 104.3933 110.4661 100.7565 110.4049 113.1605 113.1471 100.7271 110.7033 104.4314 106.0385 126.3098 107.7781 107.5414 106.8146 107.545 109.2929 115.9502 109.2982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 3 9 14 1 3 9 14 13 10 8 13 13 10 8 13 7 4 11 10 7 4 11 10 -1 -1 -1 -1 -2 -2 -2 -2 171.3945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.9151 171.3756 165.9662 177.6796 188.3861 177.6896 188.4769 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 1 16 1 16 11 12 11 12 1 15 1 15 14 15 14 15 17 18 19 17 18 19 -113.1902 12.7822 12.4106 138.3831 -114.9535 137.532 20.036 -87.4786 87.0936 -137.9826 -20.3356 114.5882 113.3016 -12.2129 -12.6752 -138.1897 -53.9739 63.2526 -179.513 179.4924 -63.2812 53.9533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00066 0.00155 0.00228 0.00279 0.00748 0.00914 0.01003 0.01520 0.01608 0.01648 0.01907 0.01943 0.02024 0.02641 0.02779 0.02871 0.03060 0.03288 0.03499 0.04271 0.05489 0.05708 0.05894 0.06361 0.07643 0.08423 0.08434 0.09567 0.10116 0.12997 0.13650 0.13980 0.19090 0.19830 0.26530 0.33436 0.34537 0.37972 0.38523 0.41893 0.45132 0.45175 0.49595 0.50005 0.53492 0.53519 0.54344 0.54358 0.78697 0.92598 Angle between quadratic step and forces= 77.48 degrees. 1 2 3 0.00209628 0.00000341 0.00000000 0.00000343 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.90592 3.00529 1.86759 1.81618 3.00498 3.26856 1.82114 1.83547 3.26876 1.90595 2.89843 1.83553 1.82106 1.86764 1.81619 2.59345 2.73295 2.59319 1.88113 1.85162 2.20505 1.82201 1.92800 1.75853 1.92693 1.97502 1.97479 1.75802 1.93214 1.82267 1.85072 2.20452 1.88108 1.87695 1.86427 1.87701 1.90752 2.02371 1.90761 2.99140 2.89577 2.99107 2.89666 3.10109 3.28796 3.10127 3.28954 -1.97554 0.22309 0.21661 2.41524 -2.00632 2.40039 0.34969 -1.52679 1.52007 -2.40825 -0.35492 1.99994 1.97749 -0.21315 -0.22122 -2.41187 -0.94202 1.10397 -3.13309 3.13273 -1.10446 0.94166 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -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 0.00001 -0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00000 -0.00000 0.00037 0.00007 -0.00005 0.00003 -0.00012 -0.00008 0.00009 -0.00003 0.00004 -0.00004 -0.00002 -0.00017 0.00000 0.00009 0.00005 -0.00032 -0.00008 0.00036 0.00234 -0.00023 0.00002 -0.00008 0.00015 0.00028 -0.00179 -0.00030 0.00058 0.00044 0.00009 -0.00001 -0.00005 -0.00007 0.00008 0.00006 -0.00002 -0.00030 0.00029 0.00002 -0.00060 0.00015 0.00071 -0.00002 -0.00087 -0.00120 -0.00114 -0.00159 -0.00153 0.00294 0.00359 0.00270 0.00335 0.00335 0.00426 0.00252 0.00343 -0.00074 -0.00186 -0.00073 -0.00184 0.00023 0.00028 0.00020 0.00015 0.00020 0.00012 -0.00006 0.00005 0.00000 -0.00000 0.00037 0.00007 -0.00005 0.00003 -0.00012 -0.00008 0.00009 -0.00003 0.00004 -0.00004 -0.00002 -0.00017 0.00000 0.00009 0.00005 -0.00032 -0.00008 0.00036 0.00234 -0.00023 0.00002 -0.00008 0.00015 0.00028 -0.00179 -0.00030 0.00058 0.00044 0.00009 -0.00001 -0.00005 -0.00007 0.00008 0.00006 -0.00002 -0.00030 0.00029 0.00002 -0.00060 0.00015 0.00071 -0.00002 -0.00087 -0.00120 -0.00114 -0.00159 -0.00153 0.00294 0.00359 0.00270 0.00335 0.00335 0.00426 0.00252 0.00343 -0.00074 -0.00186 -0.00073 -0.00184 0.00023 0.00028 0.00020 0.00015 0.00020 0.00012 1.90586 3.00534 1.86760 1.81618 3.00535 3.26863 1.82109 1.83550 3.26863 1.90586 2.89852 1.83550 1.82109 1.86760 1.81618 2.59328 2.73295 2.59328 1.88117 1.85130 2.20497 1.82237 1.93034 1.75830 1.92695 1.97494 1.97494 1.75830 1.93034 1.82237 1.85130 2.20497 1.88117 1.87694 1.86422 1.87694 1.90760 2.02377 1.90760 2.99109 2.89606 2.99109 2.89606 3.10124 3.28867 3.10124 3.28867 -1.97674 0.22196 0.21502 2.41371 -2.00338 2.40397 0.35239 -1.52344 1.52343 -2.40399 -0.35241 2.00337 1.97675 -0.21501 -0.22195 -2.41371 -0.94180 1.10425 -3.13289 3.13288 -1.10426 0.94178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.008433 0.002096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.981858e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 568.9596435052 19 19 19 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) -0.0186352874 0.000000 3.130861 0.000000 3.574770 0.988288 0.000000 3.258169 5.586695 5.538487 0.000000 3.645303 6.173248 6.132290 0.963705 0.000000 3.601563 0.961082 1.574958 5.983552 6.662525 0.000000 3.032196 4.958854 4.791074 0.971291 1.528884 5.429189 0.000000 1.008569 2.591290 2.969009 3.807855 4.123384 3.279954 3.355179 0.000000 1.656433 1.590164 2.091996 4.433465 4.889365 2.294241 3.898797 1.008584 0.000000 4.433212 2.692331 1.729649 5.454840 5.990906 3.224828 4.550921 3.809116 3.259168 0.000000 3.897463 2.943792 2.135548 4.551069 5.055911 3.549315 3.623961 3.354589 3.031656 0.971320 0.000000 4.895920 3.160535 2.258063 5.994168 6.412991 3.817580 5.059121 4.131804 3.652721 0.963662 1.529268 0.000000 1.590331 4.391530 4.822477 2.692449 3.156572 4.621695 2.944663 2.591469 3.131140 5.585420 4.957438 6.178147 0.000000 2.091508 4.822662 5.073503 1.729752 2.255325 5.108281 2.136020 2.968529 3.574872 5.537072 4.789688 6.136197 0.988312 0.000000 2.294121 4.620805 5.106559 3.225215 3.815419 4.652653 3.549010 3.279757 3.601235 5.979760 5.425779 6.664590 0.961089 1.574959 0.000000 2.141621 3.389007 3.322664 3.419799 3.554831 4.210366 2.734447 1.533783 2.141476 3.421660 2.734159 3.563284 3.389590 3.322413 4.210091 0.000000 2.576752 4.663709 4.680600 3.093388 2.860828 5.444334 2.672791 2.346231 3.239328 4.720617 3.946920 4.814741 3.396399 3.177782 4.337422 1.372393 0.000000 2.671667 3.521079 3.179631 2.823051 3.213761 4.183798 1.913045 2.393188 2.671708 2.822514 1.911799 3.217128 3.521601 3.179924 4.182761 1.446213 2.299244 0.000000 3.239330 3.395653 3.178448 4.718817 4.806217 4.337095 3.947238 2.346178 2.576420 3.097740 2.673836 2.872558 4.664083 4.680227 5.443893 1.372257 2.326964 2.299210 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.828,1.1909,-.7731;-2.1966,1.7691,-.2078;-2.5376,1.0936,.428;2.7275,-.3268,1.3959;3.2045,-1.0053,.9053;-2.3285,2.6358,.1861;1.812,-.6497,1.4265;.0003,.6906,-1.0592;-.8284,1.1899,-.7745;-2.7274,-.3262,1.3975;-1.812,-.6499,1.4251;-3.2084,-1.007,.9141;2.1949,1.7718,-.2046;2.5359,1.0956,.4303;2.3242,2.6379,.1916;.0006,-.7784,-.6178;1.1647,-1.3463,-1.0714;-.0004,-.7806,.8284;-1.1623,-1.3473,-1.0731; 1.3669086 0.7828634 0.7051914 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= 258 RedAO= T EigKep= 2.15D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068969506482 -707.068969506 1 7.049462464214e+02 -2.816299145782e+03 8.353429216366e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.69D+01 1.34D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.48D+00 3.04D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 3.10D-02 2.41D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.02D-04 1.08D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.91D-07 6.61D-05. 40 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 2.17D-10 2.38D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.63D-13 4.72D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 1.22D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 329 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.510 0.004 58.156 -0.000 -1.044 50.298 70.597 0.006 68.917 -0.006 0.716 61.310 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2218.600S Fri Apr 21 22:36:31 2023 -24.66506 -24.64862 -24.64858 -19.18678 -19.15601 -19.15601 -19.15072 -19.15067 -6.87705 -1.21426 -1.17014 -1.16886 -1.08623 -1.05108 -1.04801 -1.03523 -1.03315 -0.61324 -0.60027 -0.57314 -0.56885 -0.56142 -0.55875 -0.53882 -0.51532 -0.50511 -0.45837 -0.45173 -0.43993 -0.42602 -0.41593 -0.41194 -0.40678 -0.39512 -0.39083 -0.38251 -0.38144 -0.35427 -0.35239 -0.34402 -0.34351 -0.02115 0.00395 0.01625 0.03832 0.04438 0.07433 0.07907 0.09516 0.10180 0.11676 0.12437 0.13656 0.14081 0.14538 0.15152 0.16117 0.16966 0.17382 0.18796 0.19124 0.19218 0.20680 0.21411 0.21693 0.23101 0.23171 0.24154 0.24401 0.24525 0.27064 0.27788 0.28083 0.28807 0.28832 0.29887 0.30110 0.32415 0.32470 0.33978 0.34962 0.35108 0.36307 0.37773 0.38737 0.41166 0.42151 0.44905 0.46139 0.47535 0.48477 0.50195 0.50948 0.51722 0.53433 0.54178 0.54989 0.55432 0.56027 0.57019 0.62841 0.63356 0.64372 0.65300 0.74032 0.91308 0.92134 0.93007 0.94405 0.95133 0.95858 0.96567 0.99158 1.00787 1.01259 1.02390 1.05072 1.05174 1.08649 1.08718 1.09428 1.13602 1.21595 1.22161 1.22407 1.22607 1.26784 1.28677 1.30826 1.32832 1.33383 1.35312 1.35772 1.36541 1.37879 1.38424 1.40298 1.40479 1.42197 1.42636 1.44380 1.44836 1.47715 1.48519 1.50617 1.52813 1.55213 1.55268 1.62133 1.62581 1.62892 1.69333 1.69380 1.69911 1.73709 1.73830 1.80410 1.82312 1.88693 1.98278 1.99187 1.99301 2.01199 2.02213 2.02240 2.11073 2.13382 2.21573 2.25322 2.25974 2.28543 2.32464 2.33047 2.39063 2.40879 2.45659 2.46747 2.58041 2.58387 2.65371 2.68184 2.70876 2.70959 2.77943 2.81172 3.06835 3.07106 3.09129 3.10038 3.11753 3.15321 3.16053 3.19775 3.24286 3.25157 3.27195 3.27506 3.30393 3.30787 3.41776 3.64427 3.65824 3.69056 3.71244 3.71779 3.77011 3.79031 3.80084 3.81225 3.82418 3.84932 3.86364 3.86736 3.87063 3.88236 3.90062 3.90683 3.94452 3.98598 4.07180 4.24363 4.26780 4.37696 4.62300 4.65404 4.92799 4.97412 4.98490 4.99448 5.06660 5.31455 5.33968 5.37445 5.37879 5.46597 5.59661 5.59887 5.63226 5.63592 5.73163 6.30042 6.33523 6.33715 6.36962 6.42951 6.45715 6.56162 6.57537 6.67174 14.53541 49.83991 49.86167 49.87613 49.89580 49.93520 66.81526 66.82597 66.84969 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.520953 -0.677678 0.396451 -0.538812 0.258547 0.280509 0.284548 -0.779725 0.521029 -0.539705 0.284577 0.258756 -0.677655 0.396195 0.280456 0.788209 -0.312924 -0.431628 -0.312102 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F -0.000718 0.004283 0.262257 0.003628 -0.001004 0.788209 -0.312924 -0.431628 -0.312102 -0.00000 -6.22923988e-03 1.33279454e+00 8.16429589e-01 6.25102825e+01 4.34685577e-03 5.81562836e+01 -3.93524710e-05 -1.04378927e+00 5.02980374e+01 0.0006 0.0008 0.0008 2.5017 2.8874 3.1554 26.9410 30.3723 58.4828 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9404 30.3707 58.4816 71.1241 93.1252 100.0485 139.5030 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0689695 1.44E-9 8.417E-6 0.1386972 0.1547786 -706.9141909 -706.9132467 -706.9740776 0.6153961,2.1395517,-2.7549479,3.7751844,6.4173045,-1.3277952 C01[X(B1F3H10O5)] 0.4640088 0.9040437 1.1875766 0.4062217 -0.147284 0.2519963 -0.1622022 0.3963083 -0.3331143 0.2797694 -0.3684229 0.999433 -0.9050307 -0.046284 -0.0511934 -0.0112629 -0.9215039 0.1424321 -0.0211358 0.121913 -0.5112958 0.9257925 0.0611173 0.0850006 0.0712295 0.2819619 -0.0315441 0.0804092 -0.0411484 0.2754174 -0.817235 -0.1021596 0.1069856 -0.0893894 -0.623442 0.1635676 0.0843484 0.1708036 -0.5640674 0.3011653 -0.0041217 -0.0505597 0.0089824 0.3017577 -0.053685 -0.0427486 -0.1003797 0.2822376 0.3026207 0.0603891 -0.0010101 0.0100942 0.2586834 -0.0636192 -0.0273091 -0.0662154 0.2807268 0.3111567 -0.0138448 -0.0275592 -0.0277565 0.4012395 -0.1826001 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6143,-.2994,.4327;1.0147,2.6263,-.5068;.0356,2.756,-.5423;-.4688,-1.972,2.2978;-.5528,-2.8418,1.8914;1.3754,3.2787,.0997;-.9289,-1.3742,1.686;1.2441,.0461,-.4395;1.2492,1.0546,-.4488;-1.6727,2.4907,-.5987;-1.7276,1.5896,-.2404;-1.9743,2.4057,-1.51;1.9834,-.9636,1.8297;1.1547,-1.3924,2.1557;2.3998,-.5244,2.5764;-.1224,-.5533,-.7945;.0033,-1.9194,-.7589;-1.0448,-.1313,.2363;-.5096,-.017,-1.9968; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6143,-.2994,.4327;1.0147,2.6263,-.5068;.0356,2.756,-.5423;-.4688,-1.972,2.2978;-.5528,-2.8418,1.8914;1.3754,3.2787,.0997;-.9289,-1.3742,1.686;1.2441,.0461,-.4395;1.2492,1.0546,-.4488;-1.6727,2.4907,-.5987;-1.7276,1.5896,-.2404;-1.9743,2.4057,-1.51;1.9834,-.9636,1.8297;1.1547,-1.3924,2.1557;2.3998,-.5244,2.5764;-.1224,-.5533,-.7945;.0033,-1.9194,-.7589;-1.0448,-.1313,.2363;-.5096,-.017,-1.9968; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #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 5H2O-BF3/ CONF17 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 568.9596435052 19 19 19 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) -0.0186352874 0.000000 3.130861 0.000000 3.574770 0.988288 0.000000 3.258169 5.586695 5.538487 0.000000 3.645303 6.173248 6.132290 0.963705 0.000000 3.601563 0.961082 1.574958 5.983552 6.662525 0.000000 3.032196 4.958854 4.791074 0.971291 1.528884 5.429189 0.000000 1.008569 2.591290 2.969009 3.807855 4.123384 3.279954 3.355179 0.000000 1.656433 1.590164 2.091996 4.433465 4.889365 2.294241 3.898797 1.008584 0.000000 4.433212 2.692331 1.729649 5.454840 5.990906 3.224828 4.550921 3.809116 3.259168 0.000000 3.897463 2.943792 2.135548 4.551069 5.055911 3.549315 3.623961 3.354589 3.031656 0.971320 0.000000 4.895920 3.160535 2.258063 5.994168 6.412991 3.817580 5.059121 4.131804 3.652721 0.963662 1.529268 0.000000 1.590331 4.391530 4.822477 2.692449 3.156572 4.621695 2.944663 2.591469 3.131140 5.585420 4.957438 6.178147 0.000000 2.091508 4.822662 5.073503 1.729752 2.255325 5.108281 2.136020 2.968529 3.574872 5.537072 4.789688 6.136197 0.988312 0.000000 2.294121 4.620805 5.106559 3.225215 3.815419 4.652653 3.549010 3.279757 3.601235 5.979760 5.425779 6.664590 0.961089 1.574959 0.000000 2.141621 3.389007 3.322664 3.419799 3.554831 4.210366 2.734447 1.533783 2.141476 3.421660 2.734159 3.563284 3.389590 3.322413 4.210091 0.000000 2.576752 4.663709 4.680600 3.093388 2.860828 5.444334 2.672791 2.346231 3.239328 4.720617 3.946920 4.814741 3.396399 3.177782 4.337422 1.372393 0.000000 2.671667 3.521079 3.179631 2.823051 3.213761 4.183798 1.913045 2.393188 2.671708 2.822514 1.911799 3.217128 3.521601 3.179924 4.182761 1.446213 2.299244 0.000000 3.239330 3.395653 3.178448 4.718817 4.806217 4.337095 3.947238 2.346178 2.576420 3.097740 2.673836 2.872558 4.664083 4.680227 5.443893 1.372257 2.326964 2.299210 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.828,1.1909,-.7731;-2.1966,1.7691,-.2078;-2.5376,1.0936,.428;2.7275,-.3268,1.3959;3.2045,-1.0053,.9053;-2.3285,2.6358,.1861;1.812,-.6497,1.4265;.0003,.6906,-1.0592;-.8284,1.1899,-.7745;-2.7274,-.3262,1.3975;-1.812,-.6499,1.4251;-3.2084,-1.007,.9141;2.1949,1.7718,-.2046;2.5359,1.0956,.4303;2.3242,2.6379,.1916;.0006,-.7784,-.6178;1.1647,-1.3463,-1.0714;-.0004,-.7806,.8284;-1.1623,-1.3473,-1.0731; 1.3669086 0.7828634 0.7051914 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= 258 RedAO= T EigKep= 2.15D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068969506484 -707.068969506 1 7.049462433976e+02 -2.816299146068e+03 8.353429249458e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT36.500S Fri Apr 21 22:36:36 2023 -24.66506 -24.64862 -24.64858 -19.18678 -19.15601 -19.15601 -19.15072 -19.15067 -6.87705 -1.21426 -1.17014 -1.16886 -1.08623 -1.05108 -1.04801 -1.03523 -1.03315 -0.61324 -0.60027 -0.57314 -0.56885 -0.56142 -0.55875 -0.53882 -0.51532 -0.50511 -0.45837 -0.45173 -0.43993 -0.42602 -0.41593 -0.41194 -0.40678 -0.39512 -0.39083 -0.38251 -0.38144 -0.35427 -0.35239 -0.34402 -0.34351 -0.02115 0.00395 0.01625 0.03832 0.04438 0.07433 0.07907 0.09516 0.10180 0.11676 0.12437 0.13656 0.14081 0.14538 0.15152 0.16117 0.16966 0.17382 0.18796 0.19124 0.19218 0.20680 0.21411 0.21693 0.23101 0.23171 0.24154 0.24401 0.24525 0.27064 0.27788 0.28083 0.28807 0.28832 0.29887 0.30110 0.32415 0.32470 0.33978 0.34962 0.35108 0.36307 0.37773 0.38737 0.41166 0.42151 0.44905 0.46139 0.47535 0.48477 0.50195 0.50948 0.51722 0.53433 0.54178 0.54989 0.55432 0.56027 0.57019 0.62841 0.63356 0.64372 0.65300 0.74032 0.91308 0.92134 0.93007 0.94405 0.95133 0.95858 0.96567 0.99158 1.00787 1.01259 1.02390 1.05072 1.05174 1.08649 1.08718 1.09428 1.13602 1.21595 1.22161 1.22407 1.22607 1.26784 1.28677 1.30826 1.32832 1.33383 1.35312 1.35772 1.36541 1.37879 1.38424 1.40298 1.40479 1.42197 1.42636 1.44380 1.44836 1.47715 1.48519 1.50617 1.52813 1.55213 1.55268 1.62133 1.62581 1.62892 1.69333 1.69380 1.69911 1.73709 1.73830 1.80410 1.82312 1.88693 1.98278 1.99187 1.99301 2.01199 2.02213 2.02240 2.11073 2.13382 2.21573 2.25322 2.25974 2.28543 2.32464 2.33047 2.39063 2.40879 2.45659 2.46747 2.58041 2.58387 2.65371 2.68184 2.70876 2.70959 2.77943 2.81172 3.06835 3.07106 3.09129 3.10038 3.11753 3.15321 3.16053 3.19775 3.24286 3.25157 3.27195 3.27506 3.30393 3.30787 3.41776 3.64427 3.65824 3.69056 3.71244 3.71779 3.77011 3.79031 3.80084 3.81225 3.82418 3.84932 3.86364 3.86736 3.87063 3.88236 3.90062 3.90683 3.94452 3.98598 4.07180 4.24363 4.26780 4.37696 4.62300 4.65404 4.92799 4.97412 4.98491 4.99448 5.06660 5.31455 5.33968 5.37445 5.37879 5.46597 5.59661 5.59887 5.63226 5.63592 5.73163 6.30042 6.33523 6.33715 6.36962 6.42951 6.45715 6.56162 6.57537 6.67174 14.53541 49.83991 49.86167 49.87613 49.89580 49.93520 66.81526 66.82597 66.84969 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.520953 -0.677678 0.396451 -0.538812 0.258547 0.280509 0.284548 -0.779725 0.521029 -0.539705 0.284577 0.258756 -0.677655 0.396195 0.280456 0.788209 -0.312923 -0.431629 -0.312102 -0.00000 -0.0158 3.3876 2.0752 3.9727 -49.1308 -42.6728 -63.5771 0.0095 -0.0318 -0.5079 2.6628 9.1208 -11.7835 0.0095 -0.0318 -0.5079 -0.3792 36.7957 -8.1336 -0.0997 -7.9011 0.5533 -0.0079 -0.1550 16.1792 0.1243 -1029.4223 -370.1364 -383.3154 0.1773 -0.7756 -0.0691 14.7840 0.0248 4.9574 -183.0731 -319.9000 -146.1844 11.5670 0.0320 0.1722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-045 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0689695 RMSD=1.283e-09 Dipole=0.4640088,0.9040436,1.1875766 Quadrupole=0.6153956,2.1395524,-2.754948,3.7751834,6.4173033,-1.3277941 PG=C01 [X(B1F3H10O5)] 0 1.6143384947 -0.299442907 0.4326721728 0 1.01466662 2.6263131207 -0.5068132297 0 0.035571447 2.7560419837 -0.5422555645 0 -0.4688056032 -1.9720217286 2.2977885639 0 -0.5528352238 -2.8418115702 1.8914237278 0 1.3753975929 3.2787294174 0.0997389442 0 -0.9289444045 -1.374221181 1.6859779074 0 1.2441063024 0.0460772313 -0.4395406963 0 1.2491713272 1.0546059333 -0.4487894443 0 -1.6726785053 2.490744706 -0.5987065444 0 -1.7276238796 1.589591447 -0.2404235276 0 -1.9743045782 2.40569131 -1.5099865952 0 1.9834038541 -0.9636115709 1.8297494829 0 1.1547168123 -1.392351321 2.1556657461 0 2.3998034057 -0.5244410879 2.5763635489 0 -0.122382647 -0.5532671435 -0.7944838638 0 0.0033055415 -1.9194299071 -0.758908001 0 -1.0447937852 -0.1312823197 0.2363494427 0 -0.5096225304 -0.0169772264 -1.9967853091 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6143,-.2994,.4327;1.0147,2.6263,-.5068;.0356,2.756,-.5423;-.4688,-1.972,2.2978;-.5528,-2.8418,1.8914;1.3754,3.2787,.0997;-.9289,-1.3742,1.686;1.2441,.0461,-.4395;1.2492,1.0546,-.4488;-1.6727,2.4907,-.5987;-1.7276,1.5896,-.2404;-1.9743,2.4057,-1.51;1.9834,-.9636,1.8297;1.1547,-1.3924,2.1557;2.3998,-.5244,2.5764;-.1224,-.5533,-.7945;.0033,-1.9194,-.7589;-1.0448,-.1313,.2363;-.5096,-.017,-1.9968; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #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 5H2O-BF3/ CONF17 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 568.9596435052 19 19 19 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) -0.0186352874 0.000000 3.130861 0.000000 3.574770 0.988288 0.000000 3.258169 5.586695 5.538487 0.000000 3.645303 6.173248 6.132290 0.963705 0.000000 3.601563 0.961082 1.574958 5.983552 6.662525 0.000000 3.032196 4.958854 4.791074 0.971291 1.528884 5.429189 0.000000 1.008569 2.591290 2.969009 3.807855 4.123384 3.279954 3.355179 0.000000 1.656433 1.590164 2.091996 4.433465 4.889365 2.294241 3.898797 1.008584 0.000000 4.433212 2.692331 1.729649 5.454840 5.990906 3.224828 4.550921 3.809116 3.259168 0.000000 3.897463 2.943792 2.135548 4.551069 5.055911 3.549315 3.623961 3.354589 3.031656 0.971320 0.000000 4.895920 3.160535 2.258063 5.994168 6.412991 3.817580 5.059121 4.131804 3.652721 0.963662 1.529268 0.000000 1.590331 4.391530 4.822477 2.692449 3.156572 4.621695 2.944663 2.591469 3.131140 5.585420 4.957438 6.178147 0.000000 2.091508 4.822662 5.073503 1.729752 2.255325 5.108281 2.136020 2.968529 3.574872 5.537072 4.789688 6.136197 0.988312 0.000000 2.294121 4.620805 5.106559 3.225215 3.815419 4.652653 3.549010 3.279757 3.601235 5.979760 5.425779 6.664590 0.961089 1.574959 0.000000 2.141621 3.389007 3.322664 3.419799 3.554831 4.210366 2.734447 1.533783 2.141476 3.421660 2.734159 3.563284 3.389590 3.322413 4.210091 0.000000 2.576752 4.663709 4.680600 3.093388 2.860828 5.444334 2.672791 2.346231 3.239328 4.720617 3.946920 4.814741 3.396399 3.177782 4.337422 1.372393 0.000000 2.671667 3.521079 3.179631 2.823051 3.213761 4.183798 1.913045 2.393188 2.671708 2.822514 1.911799 3.217128 3.521601 3.179924 4.182761 1.446213 2.299244 0.000000 3.239330 3.395653 3.178448 4.718817 4.806217 4.337095 3.947238 2.346178 2.576420 3.097740 2.673836 2.872558 4.664083 4.680227 5.443893 1.372257 2.326964 2.299210 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.828,1.1909,-.7731;-2.1966,1.7691,-.2078;-2.5376,1.0936,.428;2.7275,-.3268,1.3959;3.2045,-1.0053,.9053;-2.3285,2.6358,.1861;1.812,-.6497,1.4265;.0003,.6906,-1.0592;-.8284,1.1899,-.7745;-2.7274,-.3262,1.3975;-1.812,-.6499,1.4251;-3.2084,-1.007,.9141;2.1949,1.7718,-.2046;2.5359,1.0956,.4303;2.3242,2.6379,.1916;.0006,-.7784,-.6178;1.1647,-1.3463,-1.0714;-.0004,-.7806,.8284;-1.1623,-1.3473,-1.0731; 1.3669086 0.7828634 0.7051914 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= 258 RedAO= T EigKep= 2.15D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068969506484 -707.068969506 1 7.049462433976e+02 -2.816299146068e+03 8.353429249458e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.8804 157.33 0.0018 0.000 40 43 0.23348 41 42 0.65294 -706.779368855 2 Singlet-A 7.8929 157.08 0.1060 0.000 40 42 0.65060 41 43 0.22362 3 Singlet-A 8.0567 153.89 0.0088 0.000 38 43 -0.18447 39 42 0.64793 40 44 0.11261 4 Singlet-A 8.0624 153.78 0.1015 0.000 38 42 0.64423 38 44 0.10260 39 43 -0.21693 5 Singlet-A 8.6699 143.00 0.0213 0.000 40 42 -0.25278 40 44 -0.20655 41 43 0.59080 41 45 -0.10712 6 Singlet-A 8.6742 142.93 0.0003 0.000 40 43 0.58565 40 45 -0.10067 41 42 -0.25836 41 44 -0.23778 7 Singlet-A 8.8613 139.92 0.0114 0.000 36 42 0.43613 38 43 -0.39599 38 45 -0.12662 39 42 -0.20166 40 44 0.24158 41 45 0.11781 8 Singlet-A 8.9047 139.23 0.0024 0.000 35 42 0.10215 38 42 0.24938 39 43 0.48019 40 43 0.20247 40 45 0.16892 41 44 0.32794 9 Singlet-A 9.0210 137.44 0.0015 0.000 37 42 0.65864 39 43 0.14117 41 44 -0.12596 10 Singlet-A 9.0315 137.28 0.0009 0.000 36 42 -0.36776 40 44 0.49943 41 43 0.24041 41 45 0.16615 11 Singlet-A 9.0364 137.21 0.0003 0.000 37 42 0.21178 39 43 -0.39682 40 43 0.18368 40 44 -0.10026 40 45 0.11344 41 44 0.46776 12 Singlet-A 9.0739 136.64 0.0083 0.000 36 42 0.39507 38 43 0.51208 39 42 0.11253 40 44 0.22681 13 Singlet-A 9.2100 134.62 0.0017 0.000 38 43 0.13188 38 45 -0.20999 39 44 0.63436 14 Singlet-A 9.2326 134.29 0.0049 0.000 38 44 0.61042 39 43 0.13902 39 45 -0.24369 15 Singlet-A 9.2630 133.85 0.0044 0.000 33 42 -0.10292 35 42 0.66278 41 44 -0.11714 16 Singlet-A 9.3460 132.66 0.0102 0.000 33 43 0.10870 34 42 0.68132 17 Singlet-A 9.5948 129.22 0.0010 0.000 33 42 0.54657 34 43 0.17652 35 42 0.13355 36 43 -0.25907 40 45 -0.20299 41 44 0.11556 18 Singlet-A 9.6618 128.32 0.0093 0.000 38 43 0.10026 38 45 -0.15251 40 44 -0.23408 40 46 -0.12502 41 45 0.58743 19 Singlet-A 9.6778 128.11 0.0001 0.000 33 42 0.26275 38 44 0.14218 40 45 0.55958 41 44 -0.18310 41 46 -0.14681 20 Singlet-A 9.7347 127.36 0.0145 0.000 31 42 0.12757 32 42 -0.22118 37 43 0.64643 PT2211.600S Fri Apr 21 22:41:13 2023 -24.66506 -24.64862 -24.64858 -19.18678 -19.15601 -19.15601 -19.15072 -19.15067 -6.87705 -1.21426 -1.17014 -1.16886 -1.08623 -1.05108 -1.04801 -1.03523 -1.03315 -0.61324 -0.60027 -0.57314 -0.56885 -0.56142 -0.55875 -0.53882 -0.51532 -0.50511 -0.45837 -0.45173 -0.43993 -0.42602 -0.41593 -0.41194 -0.40678 -0.39512 -0.39083 -0.38251 -0.38144 -0.35427 -0.35239 -0.34402 -0.34351 -0.02115 0.00395 0.01625 0.03832 0.04438 0.07433 0.07907 0.09516 0.10180 0.11676 0.12437 0.13656 0.14081 0.14538 0.15152 0.16117 0.16966 0.17382 0.18796 0.19124 0.19218 0.20680 0.21411 0.21693 0.23101 0.23171 0.24154 0.24401 0.24525 0.27064 0.27788 0.28083 0.28807 0.28832 0.29887 0.30110 0.32415 0.32470 0.33978 0.34962 0.35108 0.36307 0.37773 0.38737 0.41166 0.42151 0.44905 0.46139 0.47535 0.48477 0.50195 0.50948 0.51722 0.53433 0.54178 0.54989 0.55432 0.56027 0.57019 0.62841 0.63356 0.64372 0.65300 0.74032 0.91308 0.92134 0.93007 0.94405 0.95133 0.95858 0.96567 0.99158 1.00787 1.01259 1.02390 1.05072 1.05174 1.08649 1.08718 1.09428 1.13602 1.21595 1.22161 1.22407 1.22607 1.26784 1.28677 1.30826 1.32832 1.33383 1.35312 1.35772 1.36541 1.37879 1.38424 1.40298 1.40479 1.42197 1.42636 1.44380 1.44836 1.47715 1.48519 1.50617 1.52813 1.55213 1.55268 1.62133 1.62581 1.62892 1.69333 1.69380 1.69911 1.73709 1.73830 1.80410 1.82312 1.88693 1.98278 1.99187 1.99301 2.01199 2.02213 2.02240 2.11073 2.13382 2.21573 2.25322 2.25974 2.28543 2.32464 2.33047 2.39063 2.40879 2.45659 2.46747 2.58041 2.58387 2.65371 2.68184 2.70876 2.70959 2.77943 2.81172 3.06835 3.07106 3.09129 3.10038 3.11753 3.15321 3.16053 3.19775 3.24286 3.25157 3.27195 3.27506 3.30393 3.30787 3.41776 3.64427 3.65824 3.69056 3.71244 3.71779 3.77011 3.79031 3.80084 3.81225 3.82418 3.84932 3.86364 3.86736 3.87063 3.88236 3.90062 3.90683 3.94452 3.98598 4.07180 4.24363 4.26780 4.37696 4.62300 4.65404 4.92799 4.97412 4.98491 4.99448 5.06660 5.31455 5.33968 5.37445 5.37879 5.46597 5.59661 5.59887 5.63226 5.63592 5.73163 6.30042 6.33523 6.33715 6.36962 6.42951 6.45715 6.56162 6.57537 6.67174 14.53541 49.83991 49.86167 49.87613 49.89580 49.93520 66.81526 66.82597 66.84969 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.520953 -0.677678 0.396451 -0.538812 0.258547 0.280509 0.284548 -0.779725 0.521029 -0.539705 0.284577 0.258756 -0.677655 0.396195 0.280456 0.788209 -0.312923 -0.431629 -0.312102 -0.00000 -0.0158 3.3876 2.0752 3.9727 -49.1308 -42.6728 -63.5771 0.0095 -0.0318 -0.5079 2.6628 9.1208 -11.7835 0.0095 -0.0318 -0.5079 -0.3792 36.7957 -8.1336 -0.0997 -7.9011 0.5533 -0.0079 -0.1550 16.1792 0.1243 -1029.4223 -370.1364 -383.3154 0.1773 -0.7756 -0.0691 14.7840 0.0248 4.9574 -183.0731 -319.9000 -146.1844 11.5670 0.0320 0.1722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-045 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0689695 RMSD=1.283e-09 PG=C01 [X(B1F3H10O5)] 0 1.6143384947 -0.299442907 0.4326721728 0 1.01466662 2.6263131207 -0.5068132297 0 0.035571447 2.7560419837 -0.5422555645 0 -0.4688056032 -1.9720217286 2.2977885639 0 -0.5528352238 -2.8418115702 1.8914237278 0 1.3753975929 3.2787294174 0.0997389442 0 -0.9289444045 -1.374221181 1.6859779074 0 1.2441063024 0.0460772313 -0.4395406963 0 1.2491713272 1.0546059333 -0.4487894443 0 -1.6726785053 2.490744706 -0.5987065444 0 -1.7276238796 1.589591447 -0.2404235276 0 -1.9743045782 2.40569131 -1.5099865952 0 1.9834038541 -0.9636115709 1.8297494829 0 1.1547168123 -1.392351321 2.1556657461 0 2.3998034057 -0.5244410879 2.5763635489 0 -0.122382647 -0.5532671435 -0.7944838638 0 0.0033055415 -1.9194299071 -0.758908001 0 -1.0447937852 -0.1312823197 0.2363494427 0 -0.5096225304 -0.0169772264 -1.9967853091 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6143,-.2994,.4327;1.0147,2.6263,-.5068;.0356,2.756,-.5423;-.4688,-1.972,2.2978;-.5528,-2.8418,1.8914;1.3754,3.2787,.0997;-.9289,-1.3742,1.686;1.2441,.0461,-.4395;1.2492,1.0546,-.4488;-1.6727,2.4907,-.5987;-1.7276,1.5896,-.2404;-1.9743,2.4057,-1.51;1.9834,-.9636,1.8297;1.1547,-1.3924,2.1557;2.3998,-.5244,2.5764;-.1224,-.5533,-.7945;.0033,-1.9194,-.7589;-1.0448,-.1313,.2363;-.5096,-.017,-1.9968; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #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 5H2O-BF3/ CONF17 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 568.9596435052 19 19 19 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) -0.0186352874 0.000000 3.130861 0.000000 3.574770 0.988288 0.000000 3.258169 5.586695 5.538487 0.000000 3.645303 6.173248 6.132290 0.963705 0.000000 3.601563 0.961082 1.574958 5.983552 6.662525 0.000000 3.032196 4.958854 4.791074 0.971291 1.528884 5.429189 0.000000 1.008569 2.591290 2.969009 3.807855 4.123384 3.279954 3.355179 0.000000 1.656433 1.590164 2.091996 4.433465 4.889365 2.294241 3.898797 1.008584 0.000000 4.433212 2.692331 1.729649 5.454840 5.990906 3.224828 4.550921 3.809116 3.259168 0.000000 3.897463 2.943792 2.135548 4.551069 5.055911 3.549315 3.623961 3.354589 3.031656 0.971320 0.000000 4.895920 3.160535 2.258063 5.994168 6.412991 3.817580 5.059121 4.131804 3.652721 0.963662 1.529268 0.000000 1.590331 4.391530 4.822477 2.692449 3.156572 4.621695 2.944663 2.591469 3.131140 5.585420 4.957438 6.178147 0.000000 2.091508 4.822662 5.073503 1.729752 2.255325 5.108281 2.136020 2.968529 3.574872 5.537072 4.789688 6.136197 0.988312 0.000000 2.294121 4.620805 5.106559 3.225215 3.815419 4.652653 3.549010 3.279757 3.601235 5.979760 5.425779 6.664590 0.961089 1.574959 0.000000 2.141621 3.389007 3.322664 3.419799 3.554831 4.210366 2.734447 1.533783 2.141476 3.421660 2.734159 3.563284 3.389590 3.322413 4.210091 0.000000 2.576752 4.663709 4.680600 3.093388 2.860828 5.444334 2.672791 2.346231 3.239328 4.720617 3.946920 4.814741 3.396399 3.177782 4.337422 1.372393 0.000000 2.671667 3.521079 3.179631 2.823051 3.213761 4.183798 1.913045 2.393188 2.671708 2.822514 1.911799 3.217128 3.521601 3.179924 4.182761 1.446213 2.299244 0.000000 3.239330 3.395653 3.178448 4.718817 4.806217 4.337095 3.947238 2.346178 2.576420 3.097740 2.673836 2.872558 4.664083 4.680227 5.443893 1.372257 2.326964 2.299210 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.828,1.1909,-.7731;-2.1966,1.7691,-.2078;-2.5376,1.0936,.428;2.7275,-.3268,1.3959;3.2045,-1.0053,.9053;-2.3285,2.6358,.1861;1.812,-.6497,1.4265;.0003,.6906,-1.0592;-.8284,1.1899,-.7745;-2.7274,-.3262,1.3975;-1.812,-.6499,1.4251;-3.2084,-1.007,.9141;2.1949,1.7718,-.2046;2.5359,1.0956,.4303;2.3242,2.6379,.1916;.0006,-.7784,-.6178;1.1647,-1.3463,-1.0714;-.0004,-.7806,.8284;-1.1623,-1.3473,-1.0731; 1.3669086 0.7828634 0.7051914 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= 441 RedAO= T EigKep= 4.61D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.073065058518 -707.108318261246 -0.035253202728 -707.108498672562 -0.000180411316 -707.108765611767 -0.000266939206 -707.108780376719 -0.000014764951 -707.108781348650 -0.000000971932 -707.108781408627 -0.000000059977 -707.108781418393 -0.000000009767 -707.108781418452 -0.000000000059 -707.108781418 9 7.048299250055e+02 -2.816491129426e+03 8.356114147838e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT897.900S Fri Apr 21 22:43:06 2023 -24.66121 -24.64533 -24.64529 -19.18349 -19.15464 -19.15464 -19.14952 -19.14948 -6.86512 -1.20865 -1.16541 -1.16387 -1.08250 -1.04851 -1.04530 -1.03260 -1.03047 -0.60969 -0.59544 -0.57043 -0.56609 -0.55870 -0.55577 -0.53451 -0.51081 -0.50087 -0.45667 -0.44990 -0.43789 -0.42417 -0.41504 -0.40955 -0.40533 -0.39335 -0.38894 -0.38091 -0.37918 -0.35348 -0.35157 -0.34349 -0.34296 -0.02079 0.00353 0.01551 0.03779 0.04348 0.07384 0.07753 0.09404 0.10033 0.11469 0.12223 0.13551 0.13888 0.14421 0.14877 0.15860 0.16659 0.17029 0.17935 0.18704 0.18953 0.20180 0.20786 0.21495 0.22745 0.22775 0.23645 0.23658 0.23831 0.25623 0.26234 0.27715 0.27809 0.28455 0.28548 0.29708 0.30859 0.31029 0.32583 0.32674 0.33927 0.35604 0.36545 0.38018 0.40661 0.41349 0.41358 0.41938 0.42421 0.45222 0.46173 0.46300 0.47578 0.50281 0.50617 0.51202 0.51567 0.51846 0.54126 0.54294 0.55144 0.55518 0.58651 0.59791 0.60868 0.60944 0.62253 0.63754 0.67026 0.68433 0.69198 0.69959 0.71861 0.73603 0.74765 0.77480 0.78720 0.79565 0.80755 0.81671 0.83187 0.83550 0.84148 0.86846 0.87162 0.89824 0.92343 0.93626 0.94624 0.95600 0.96405 0.96674 0.97203 0.98788 0.99135 1.00322 1.02130 1.02902 1.05429 1.07290 1.07918 1.09497 1.09823 1.10146 1.11961 1.12960 1.13135 1.13623 1.15500 1.16803 1.18560 1.19492 1.20498 1.21107 1.21839 1.24508 1.25516 1.26296 1.27539 1.28180 1.29373 1.30792 1.32880 1.34959 1.34989 1.35920 1.36615 1.36800 1.37258 1.38866 1.40610 1.42548 1.42837 1.44328 1.45672 1.45813 1.48004 1.49328 1.50842 1.51350 1.53153 1.54717 1.55897 1.56205 1.58683 1.59821 1.61786 1.62327 1.63582 1.66640 1.67193 1.69208 1.70093 1.70223 1.71890 1.74348 1.79851 1.81641 1.81966 1.84229 1.85808 1.90409 2.00040 2.00789 2.01779 2.05844 2.12229 2.15443 2.18078 2.18974 2.20590 2.22675 2.25244 2.26496 2.31512 2.38276 2.49372 2.55079 2.57630 2.64577 2.64919 2.70975 2.71474 2.74881 2.76115 2.77191 2.77391 2.80272 2.82259 2.87881 2.88153 2.98800 3.03205 3.10075 3.13111 3.13158 3.16347 3.17972 3.20770 3.21405 3.27097 3.27888 3.32982 3.33123 3.35937 3.36336 3.39097 3.39328 3.40560 3.42874 3.45011 3.45906 3.46976 3.49409 3.49858 3.51945 3.53385 3.59951 3.60127 3.67000 3.70306 3.71585 3.76622 3.76674 3.76882 3.92654 4.00629 4.00670 4.01836 4.03371 4.13878 4.15515 4.16521 4.18531 4.19891 4.20127 4.25986 4.26322 4.31352 4.32917 4.41008 4.60264 4.60399 4.61033 4.61215 4.64640 4.65603 4.66069 4.69418 4.70126 4.70254 4.71990 4.74787 4.75741 4.76924 4.78491 4.81647 4.83255 4.83351 4.87416 4.88026 4.94845 4.95057 4.96195 4.96404 5.03058 5.03995 5.04150 5.05098 5.07430 5.08944 5.10922 5.11341 5.13880 5.16048 5.16918 5.19169 5.22904 5.23322 5.24295 5.27306 5.28162 5.28441 5.32393 5.36173 5.37191 5.37478 5.38429 5.39811 5.43335 5.43473 5.45605 5.49343 5.51105 5.52282 5.55234 5.57073 5.59130 5.59332 5.60809 5.66093 5.71278 5.72481 5.73606 5.76213 5.77889 5.78118 5.80278 5.83347 5.90482 6.07276 6.39904 6.45004 6.50221 6.52061 6.53200 6.61476 6.64359 6.64741 6.65031 6.65323 6.67839 6.71127 6.73759 6.75045 6.79699 6.84215 6.86739 6.90055 6.91815 6.93033 6.94498 6.95058 6.98235 6.99332 7.01724 7.04159 7.04611 7.06284 7.10401 7.11153 7.20313 7.24449 7.31250 7.36485 7.43133 7.45724 7.49265 7.61764 7.99858 8.03898 14.34296 14.34816 14.35757 14.36584 14.37481 14.38528 14.40951 14.41880 14.42706 14.43020 14.44343 14.45227 14.45599 14.46803 14.58121 14.64786 14.65063 14.65941 14.66322 14.78761 14.95460 15.03191 15.03543 15.07112 15.07152 16.02786 19.32301 19.34161 19.35696 19.37246 19.38138 19.38278 19.40504 19.42276 19.44626 19.46674 19.52617 19.54136 19.59749 19.61342 19.62329 49.98952 49.99768 50.00238 50.00793 50.07839 66.99498 67.05128 67.08881 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.558479 -0.666405 0.436567 -0.571731 0.239946 0.228294 0.315024 -1.037410 0.558467 -0.572147 0.315338 0.239645 -0.666588 0.436459 0.228279 1.072898 -0.331019 -0.452853 -0.331242 -0.00000 -0.0151 3.4157 2.0133 3.9649 -48.4385 -42.8299 -62.5872 0.0090 -0.0305 -0.6022 2.8467 8.4553 -11.3020 0.0090 -0.0305 -0.6022 -0.3638 36.1694 -7.4751 -0.0964 -7.1012 1.2656 -0.0055 0.2254 15.2067 0.1193 -1021.5432 -371.5000 -378.5126 0.1756 -0.7462 -0.0638 14.5447 0.0321 5.0757 -184.5540 -312.8941 -145.7743 11.0342 0.0268 0.1600 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-045 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1087814 RMSD=9.560e-09 Dipole=0.4877225,0.9021602,1.1753979 Quadrupole=0.5623982,2.1196129,-2.6820111,3.5104861,6.0868182,-1.4589804 PG=C01 [X(B1F3H10O5)] 0 1.6143384947 -0.299442907 0.4326721728 0 1.01466662 2.6263131207 -0.5068132297 0 0.035571447 2.7560419837 -0.5422555645 0 -0.4688056032 -1.9720217286 2.2977885639 0 -0.5528352238 -2.8418115702 1.8914237278 0 1.3753975929 3.2787294174 0.0997389442 0 -0.9289444045 -1.374221181 1.6859779074 0 1.2441063024 0.0460772313 -0.4395406963 0 1.2491713272 1.0546059333 -0.4487894443 0 -1.6726785053 2.490744706 -0.5987065444 0 -1.7276238796 1.589591447 -0.2404235276 0 -1.9743045782 2.40569131 -1.5099865952 0 1.9834038541 -0.9636115709 1.8297494829 0 1.1547168123 -1.392351321 2.1556657461 0 2.3998034057 -0.5244410879 2.5763635489 0 -0.122382647 -0.5532671435 -0.7944838638 0 0.0033055415 -1.9194299071 -0.758908001 0 -1.0447937852 -0.1312823197 0.2363494427 0 -0.5096225304 -0.0169772264 -1.9967853091