Gaussian 16 GINC-CIBELES24 LAMSABHI Optimization 8h2O-BF3/ CONF38 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1628,-1.3639,.0224;-1.2879,-2.1682,.0285;1.0075,-2.0913,-.0208;-.2236,-.5298,-1.1465;-.1641,-.5173,1.2418;.694,.0374,1.4132;-1.0264,.0787,1.4153;1.6762,3.6269,-.6961;-4.361,-.9407,-.0602;-2.1586,.9016,1.5277;-2.0898,1.5241,.771;1.8919,.892,1.5312;2.6304,.4227,1.083;-2.932,.3253,1.3525;1.731,1.6873,.9998;1.2425,2.7824,-.5612;1.5685,2.1783,-1.2561;-3.9169,-1.0617,.7815;-3.2054,-1.6886,.6059;3.6146,-.5216,-.0592;3.3121,-.1774,-.9095;3.1835,-1.3784,.0171;1.9301,.6798,-2.1914;1.9861,.6073,-3.1463;1.1731,.1319,-1.9129;-1.5947,2.2866,-.7569;-.6948,2.6258,-.6286;-1.4728,1.5051,-1.3019; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084038/Gau-7010.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084038/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF38/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 8h2O-BF3/ CONF38 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 17 18 20 20 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 11 14 26 13 15 20 18 17 27 23 19 21 22 24 25 27 28 1.3831 1.3786 1.4373 1.4845 1.7251 1.0361 1.0625 1.4762 1.4042 0.9589 0.9593 0.9823 0.9803 1.7779 0.9831 0.97 1.779 1.7944 0.9768 1.9448 1.803 0.9643 0.9659 0.9622 0.9593 0.9751 0.9703 0.9606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 12 10 8 8 17 16 9 9 14 13 13 21 17 17 24 11 11 27 16 1 1 1 1 1 1 4 5 5 5 10 10 10 11 12 12 12 13 14 16 16 16 17 18 18 18 20 20 20 23 23 23 26 26 26 27 3 4 5 4 5 5 25 6 7 7 11 14 14 26 13 15 15 20 18 17 27 27 23 14 19 19 21 22 22 24 25 25 27 28 28 26 112.574 107.8559 109.1032 108.4615 109.1093 109.702 123.3427 116.1334 117.0451 110.1753 104.6677 106.0935 106.861 162.4295 107.266 107.2398 105.4438 164.0765 160.7947 107.0804 121.0978 104.9523 161.8001 115.8352 105.295 98.9453 101.6999 100.0137 104.2833 126.2243 99.3916 106.6851 107.1352 100.0262 103.9859 163.0717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 5 5 4 5 5 4 6 7 25 6 7 25 12 10 23 12 10 23 22 8 12 22 8 12 -1 -1 -1 -2 -2 -2 179.6955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.7468 169.4638 174.0736 176.2053 189.0326 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 14 7 11 10 10 6 15 12 12 10 10 19 8 27 8 17 16 16 13 11 28 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 11 11 12 12 13 13 14 14 14 16 16 16 16 17 17 20 26 26 4 4 4 5 5 5 5 5 5 23 23 10 10 10 10 12 12 12 12 11 11 14 14 26 26 13 13 20 20 18 18 18 17 17 27 27 23 23 21 27 27 25 25 25 6 7 6 7 6 7 17 24 11 14 11 14 13 15 13 15 26 26 18 18 27 28 20 20 21 22 9 19 9 23 23 26 26 24 25 22 16 16 -154.075 -31.8848 87.2025 172.088 -54.9273 48.7255 -178.2898 -69.9625 63.0222 -94.2721 135.1774 -65.6424 46.3681 67.8991 179.9096 -27.7782 84.0807 -161.3421 -49.4833 13.9663 -98.2897 -19.5929 91.6807 -70.5173 37.6227 41.8728 -72.1971 42.1563 -64.8463 -97.0724 14.8223 -111.8947 165.6723 -64.4369 149.422 28.35 147.7295 28.9199 -103.6482 90.0587 -15.281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 952.8308002598 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.69D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 30 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00188 0.00264 0.00464 0.00624 0.00660 0.00867 0.01164 0.01309 0.01387 0.01682 0.02042 0.02361 0.02966 0.03082 0.03504 0.03844 0.04028 0.04545 0.04606 0.05230 0.05317 0.05701 0.06023 0.06144 0.06291 0.06486 0.06979 0.07197 0.07400 0.07830 0.08380 0.08588 0.09874 0.10152 0.11140 0.11566 0.11681 0.12066 0.12201 0.12874 0.13561 0.14283 0.14511 0.14863 0.15586 0.15883 0.17225 0.17748 0.19952 0.20580 0.20782 0.21641 0.22075 0.28116 0.31734 0.35867 0.38062 0.41997 0.47513 0.49029 0.50445 0.50718 0.51054 0.51630 0.52066 0.53291 0.53865 0.54604 0.54904 0.55157 0.55400 0.55697 0.55792 0.56765 0.66277 0.81232 1.94783 -2.55160160e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.62697 2.62234 2.74581 2.80861 3.31341 1.94907 1.98331 2.84749 2.74949 1.81870 1.81566 1.85437 1.84932 3.44452 1.86089 1.83970 3.38370 3.42894 1.85017 3.73662 3.47819 1.83257 1.83312 1.82831 1.81903 1.84779 1.83590 1.82790 1.97681 1.89014 1.90146 1.88598 1.90728 1.90089 2.16182 2.00523 2.01675 1.91525 1.80004 1.87277 1.86817 2.71751 1.85276 1.92470 1.83431 2.80958 2.71115 1.87034 2.13894 1.83286 2.75737 2.34889 1.86957 1.80263 1.78976 1.75369 1.81309 2.19543 1.77353 1.86200 2.02813 1.69992 1.80934 2.76345 3.11209 3.06545 2.87393 3.07442 3.07837 3.28864 -2.57437 -0.42677 1.64332 3.10211 -0.92299 0.93398 -3.09112 -1.12271 1.13538 -1.73983 2.24512 -1.16643 0.78801 1.09366 3.04809 -0.58523 1.37799 -2.86678 -0.90356 0.22331 -1.74912 -0.14389 1.77850 -1.35603 0.55050 0.66855 -1.37110 0.91070 -0.95550 -2.44073 -0.15273 -2.28800 2.95944 -1.02426 2.73420 0.60046 2.61621 0.51078 -1.82031 1.63526 -0.20619 -0.00005 -0.00002 0.00005 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00000 -0.00003 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00006 0.00002 -0.00001 0.00004 -0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00003 0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00000 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00006 0.00004 0.00004 -0.00011 0.00077 -0.00008 -0.00001 0.00031 0.00013 0.00000 -0.00002 0.00001 0.00000 -0.00027 0.00002 -0.00002 -0.00015 -0.00025 -0.00003 -0.00031 0.00012 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00000 -0.00004 -0.00002 0.00002 -0.00003 0.00007 -0.00003 -0.00006 -0.00007 -0.00022 0.00003 0.00010 -0.00005 0.00056 0.00012 0.00015 0.00015 -0.00014 -0.00041 -0.00002 0.00025 -0.00008 0.00030 0.00151 0.00007 0.00047 0.00005 -0.00010 0.00003 0.00007 -0.00011 -0.00001 -0.00042 0.00000 0.00003 0.00020 0.00003 -0.00010 -0.00000 -0.00003 0.00007 0.00025 0.00001 0.00000 0.00002 0.00017 -0.00030 0.00021 -0.00026 0.00016 -0.00031 -0.00009 -0.00002 0.00063 0.00064 0.00026 0.00026 -0.00035 -0.00004 0.00003 0.00033 -0.00035 -0.00045 -0.00154 -0.00148 0.00034 0.00024 -0.00032 -0.00061 0.00086 0.00084 -0.00136 0.00122 -0.00258 -0.00022 0.00002 -0.00006 -0.00014 -0.00030 -0.00023 0.00008 -0.00030 -0.00015 -0.00011 -0.00006 0.00019 -0.00002 0.00013 0.00000 -0.00006 -0.00012 0.00004 0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00004 0.00001 0.00045 0.00034 0.00002 0.00024 -0.00027 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00008 0.00002 0.00005 -0.00004 0.00001 -0.00013 -0.00008 0.00009 0.00012 -0.00002 0.00002 -0.00015 -0.00003 0.00002 -0.00000 -0.00014 -0.00010 -0.00023 0.00013 -0.00001 0.00005 0.00034 -0.00011 -0.00052 -0.00012 -0.00012 -0.00003 -0.00006 0.00002 -0.00003 -0.00008 -0.00003 -0.00031 0.00007 -0.00010 0.00039 0.00024 -0.00004 -0.00007 0.00014 -0.00004 -0.00025 -0.00023 -0.00013 -0.00022 0.00008 0.00025 -0.00006 0.00011 0.00006 0.00023 -0.00013 -0.00011 0.00008 -0.00000 0.00026 0.00018 -0.00001 -0.00013 -0.00027 -0.00039 -0.00015 0.00001 -0.00061 -0.00067 0.00041 0.00024 -0.00112 -0.00092 0.00114 0.00114 0.00183 0.00082 0.00101 0.00064 0.00093 -0.00025 -0.00060 -0.00064 -0.00050 0.00006 0.00022 0.00032 -0.00005 -0.00003 0.00023 -0.00012 0.00090 -0.00007 -0.00007 0.00018 0.00017 0.00000 0.00000 0.00001 -0.00002 -0.00026 -0.00002 -0.00000 0.00030 0.00009 -0.00001 -0.00007 -0.00016 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00000 0.00001 0.00008 -0.00001 0.00002 -0.00002 -0.00002 -0.00006 -0.00011 0.00002 0.00005 -0.00025 0.00005 -0.00005 -0.00008 0.00058 0.00012 0.00001 0.00006 -0.00037 -0.00028 -0.00003 0.00030 0.00026 0.00019 0.00099 -0.00006 0.00035 0.00002 -0.00015 0.00005 0.00004 -0.00019 -0.00004 -0.00074 0.00008 -0.00006 0.00059 0.00027 -0.00013 -0.00008 0.00010 0.00003 0.00000 -0.00021 -0.00013 -0.00020 0.00025 -0.00005 0.00015 -0.00015 0.00021 -0.00009 -0.00022 -0.00012 0.00071 0.00064 0.00052 0.00044 -0.00035 -0.00017 -0.00024 -0.00006 -0.00050 -0.00044 -0.00215 -0.00215 0.00075 0.00049 -0.00144 -0.00154 0.00200 0.00199 0.00047 0.00204 -0.00157 0.00042 0.00095 -0.00032 -0.00074 -0.00094 -0.00073 0.00014 -0.00007 0.00016 2.62692 2.62232 2.74604 2.80848 3.31430 1.94900 1.98324 2.84768 2.74965 1.81870 1.81566 1.85437 1.84931 3.44426 1.86087 1.83970 3.38400 3.42903 1.85016 3.73655 3.47803 1.83256 1.83310 1.82832 1.81904 1.84776 1.83590 1.82792 1.97689 1.89012 1.90148 1.88596 1.90725 1.90083 2.16170 2.00526 2.01680 1.91500 1.80009 1.87272 1.86809 2.71809 1.85288 1.92471 1.83436 2.80921 2.71087 1.87031 2.13924 1.83313 2.75756 2.34987 1.86951 1.80298 1.78978 1.75354 1.81313 2.19546 1.77335 1.86196 2.02739 1.69999 1.80927 2.76403 3.11237 3.06532 2.87385 3.07452 3.07841 3.28864 -2.57458 -0.42690 1.64312 3.10236 -0.92304 0.93413 -3.09127 -1.12250 1.13529 -1.74005 2.24499 -1.16571 0.78865 1.09418 3.04854 -0.58559 1.37782 -2.86702 -0.90362 0.22281 -1.74956 -0.14604 1.77635 -1.35529 0.55098 0.66711 -1.37263 0.91270 -0.95351 -2.44026 -0.15069 -2.28957 2.95986 -1.02331 2.73389 0.59972 2.61527 0.51005 -1.82016 1.63519 -0.20603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000020 0.001720 0.000560 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.275925e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 17 18 20 20 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 11 14 26 13 15 20 18 17 27 23 19 21 22 24 25 27 28 1.3901 1.3877 1.453 1.4863 1.7534 1.0314 1.0495 1.5068 1.455 0.9624 0.9608 0.9813 0.9786 1.8228 0.9847 0.9735 1.7906 1.8145 0.9791 1.9773 1.8406 0.9698 0.97 0.9675 0.9626 0.9778 0.9715 0.9673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 12 10 8 8 17 16 9 9 14 13 13 21 17 17 24 11 11 27 16 1 1 1 1 1 1 4 5 5 5 10 10 10 11 12 12 12 13 14 16 16 16 17 18 18 18 20 20 20 23 23 23 26 26 26 27 3 4 5 4 5 5 25 6 7 7 11 14 14 26 13 15 15 20 18 17 27 27 23 14 19 19 21 22 22 24 25 25 27 28 28 26 113.2627 108.297 108.9456 108.0587 109.2789 108.913 123.8629 114.8914 115.5513 109.7358 103.1345 107.302 107.0382 155.7018 106.1555 110.2772 105.098 160.977 155.3375 107.1624 122.5523 105.0154 157.9858 134.5812 107.1186 103.2832 102.5454 100.4793 103.8823 125.7886 101.616 106.6846 116.2034 97.398 103.6675 158.3338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 5 5 4 5 5 6 7 25 6 7 12 10 23 12 10 22 8 12 22 8 -1 -1 -1 -2 -2 178.3098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.6375 164.6638 176.1513 176.3778 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 14 7 11 10 10 6 15 12 12 10 10 19 8 27 8 17 16 16 13 11 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 11 11 12 12 13 13 14 14 14 16 16 16 16 17 17 20 26 4 4 4 5 5 5 5 5 5 23 23 10 10 10 10 12 12 12 12 11 11 14 14 26 26 13 13 20 20 18 18 18 17 17 27 27 23 23 21 27 25 25 25 6 7 6 7 6 7 17 24 11 14 11 14 13 15 13 15 26 26 18 18 27 28 20 20 21 22 9 19 9 23 23 26 26 24 25 22 16 -147.5004 -24.4523 94.1553 177.7379 -52.8832 53.513 -177.1081 -64.3264 65.0525 -99.6847 128.6357 -66.8313 45.1497 62.6619 174.6429 -33.5313 78.9529 -164.2542 -51.77 12.7948 -100.2174 -8.2446 101.9004 -77.695 31.541 38.3051 -78.5582 52.1795 -54.7458 -139.8434 -8.7507 -131.0927 169.5636 -58.6856 156.6583 34.4037 149.8977 29.2653 -104.296 93.6934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0303835149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1628,-1.3639,.0224;-1.2879,-2.1682,.0285;1.0075,-2.0913,-.0208;-.2236,-.5298,-1.1465;-.1641,-.5173,1.2418;.694,.0374,1.4132;-1.0264,.0787,1.4153;1.6762,3.6269,-.6961;-4.361,-.9407,-.0602;-2.1586,.9016,1.5277;-2.0898,1.5241,.771;1.8919,.892,1.5312;2.6304,.4227,1.083;-2.932,.3253,1.3525;1.731,1.6873,.9998;1.2425,2.7824,-.5612;1.5685,2.1783,-1.2561;-3.9168,-1.0617,.7815;-3.2054,-1.6886,.6059;3.6146,-.5216,-.0592;3.3121,-.1774,-.9095;3.1835,-1.3784,.0171;1.9301,.6798,-2.1914;1.9861,.6073,-3.1463;1.1731,.1319,-1.913;-1.5947,2.2866,-.7569;-.6948,2.6258,-.6286;-1.4728,1.5051,-1.3019; 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0.7403102 0.4484448 0.3671495 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.60D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 1.11041360e+00 1.36731141e+00 -1.87396874e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001191926 -0.000584278 0.003599756 -0.008901417 -0.002639172 0.001983055 0.009210383 -0.002227030 -0.000147326 -0.000374375 0.007574324 -0.004823433 0.000464910 0.001506388 0.002587559 -0.003259499 -0.002446471 -0.001316004 0.003133295 -0.002251479 -0.001537999 0.001504732 0.003303195 -0.000551741 -0.002374763 -0.000335028 -0.002480768 -0.001475502 0.000908022 0.002012931 -0.001114304 0.001009139 -0.000541107 0.000851588 0.000472120 0.001957173 0.001899059 0.000290846 -0.000389334 -0.001420602 0.000583279 0.000115388 0.000037692 0.002724190 -0.001470655 -0.003132092 -0.001915794 0.003883356 0.001954120 -0.001202434 -0.002886306 -0.000686627 0.002734211 0.003006310 0.004585272 -0.004049274 -0.001836342 0.001354179 0.002284593 0.002851396 -0.001139266 0.001361729 -0.003975681 -0.002308239 -0.004451281 -0.000172009 0.003083263 0.001677544 0.003555154 0.000502360 -0.000230855 -0.003160986 -0.003431649 -0.002914550 0.000308641 -0.002495118 0.001564305 0.002787804 0.003552383 0.001470424 -0.000478779 0.001172144 -0.004216666 -0.002880053 0.009210383 0.002780806 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.511516123374 -936.511519503566 -0.000003380193 -936.511519512166 -0.000000008600 -936.511519543700 -0.000000031534 -936.511519545582 -0.000000001882 -936.511519545567 0.000000000014 -936.511519545582 -0.000000000015 -936.511519546 7 9.336473976598e+02 -4.135005770827e+03 1.307654364672e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20525.900S Fri May 5 10:32:43 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.940368 -0.379650 -0.384906 -0.433686 -0.925958 0.558459 0.566100 0.305340 0.265535 -0.783022 0.399157 -0.689485 0.372150 0.418778 0.332649 -0.711126 0.377504 -0.565898 0.304666 -0.558894 0.314289 0.279710 -0.655358 0.313626 0.296201 -0.540967 0.340723 0.243694 -0.00000 -24.67208 -24.66044 -24.65831 -19.17889 -19.17105 -19.16926 -19.14449 -19.13849 -19.13602 -19.13573 -19.13410 -6.88304 -1.22090 -1.17845 -1.17625 -1.07229 -1.07016 -1.05683 -1.03809 -1.03353 -1.02816 -1.01990 -1.01577 -0.60987 -0.59598 -0.59233 -0.58056 -0.56805 -0.55517 -0.54999 -0.54788 -0.54546 -0.53598 -0.52229 -0.51079 -0.46242 -0.45641 -0.44752 -0.43860 -0.43495 -0.42432 -0.41869 -0.41386 -0.41334 -0.40452 -0.39614 -0.39081 -0.38688 -0.37866 -0.37156 -0.36215 -0.34402 -0.34134 -0.33525 -0.32612 -0.32524 -0.02983 0.00152 0.00989 0.02655 0.04353 0.04845 0.06526 0.08157 0.08404 0.09261 0.09842 0.11354 0.11615 0.12239 0.12661 0.13447 0.14723 0.14951 0.15226 0.15669 0.15975 0.16639 0.17010 0.17978 0.18563 0.19579 0.20029 0.20440 0.20621 0.20998 0.21246 0.21786 0.22558 0.22980 0.23233 0.24602 0.24691 0.24778 0.25634 0.25729 0.26389 0.27067 0.27441 0.28067 0.28592 0.28806 0.29178 0.29854 0.30755 0.31995 0.33317 0.34061 0.34692 0.36005 0.36138 0.36401 0.39282 0.39544 0.40952 0.41988 0.42779 0.43809 0.44701 0.45935 0.48734 0.49147 0.50544 0.51003 0.51120 0.51718 0.52816 0.53785 0.54381 0.54812 0.56746 0.57465 0.58117 0.59437 0.60113 0.60419 0.60858 0.62257 0.62821 0.65227 0.65745 0.68656 0.69894 0.78150 0.90606 0.91220 0.93190 0.93588 0.95987 0.96803 0.97706 0.97876 0.98863 0.99528 0.99967 1.00509 1.00797 1.01647 1.02682 1.03479 1.04213 1.04940 1.06086 1.07044 1.08263 1.08874 1.10727 1.12027 1.15649 1.19305 1.21800 1.23322 1.23964 1.24688 1.25814 1.26563 1.26928 1.29586 1.30631 1.32264 1.33009 1.33434 1.34078 1.35246 1.36596 1.36831 1.38623 1.39328 1.40300 1.40678 1.41864 1.43283 1.44134 1.45258 1.46647 1.47688 1.48176 1.48814 1.51123 1.51734 1.52948 1.54544 1.56092 1.57260 1.57985 1.58610 1.59691 1.62851 1.63632 1.66235 1.67038 1.68366 1.71439 1.71788 1.74340 1.75781 1.77797 1.78253 1.80085 1.83291 1.87218 1.97490 1.98040 1.99413 1.99799 2.02898 2.08035 2.08726 2.09473 2.13078 2.16381 2.18176 2.20663 2.22469 2.24036 2.24448 2.26289 2.29885 2.31002 2.32646 2.38336 2.39795 2.41802 2.43102 2.44307 2.48095 2.48531 2.56730 2.60203 2.63265 2.65440 2.66974 2.67670 2.71301 2.74302 2.76466 2.77996 2.82852 2.87233 2.91753 3.03290 3.06196 3.08869 3.09177 3.10652 3.11237 3.11632 3.12137 3.14536 3.14887 3.15395 3.18103 3.19961 3.20325 3.23595 3.26944 3.28518 3.29411 3.30560 3.31687 3.32351 3.33086 3.36015 3.45475 3.60619 3.65702 3.66560 3.69136 3.69698 3.70089 3.71506 3.77070 3.78942 3.79678 3.80882 3.82440 3.82966 3.83421 3.86638 3.87153 3.88460 3.88477 3.88778 3.90522 3.91186 3.91713 3.92708 3.93628 3.96854 4.06925 4.22970 4.23688 4.38203 4.63375 4.66716 4.95223 4.97628 4.98523 4.98736 5.01183 5.02007 5.04898 5.09030 5.32833 5.34223 5.37145 5.37545 5.39757 5.41576 5.44800 5.56493 5.59839 5.62372 5.62884 5.63968 5.65134 5.65469 5.68428 5.80651 6.31267 6.32183 6.39036 6.40542 6.43659 6.45112 6.54951 6.62747 6.69195 14.55036 49.86029 49.86412 49.88105 49.88786 49.90157 49.91284 49.94614 49.96291 66.82309 66.83585 66.84113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.963923 -0.363653 -0.385281 -0.458618 -0.894319 0.556841 0.548990 0.312034 0.288045 -0.730075 0.373961 -0.690934 0.359558 0.400353 0.344011 -0.704120 0.361334 -0.606797 0.296327 -0.565588 0.314837 0.283862 -0.648930 0.313409 0.296815 -0.553248 0.340539 0.246724 -0.00000 9.97660785e-01 1.04489052e+00 -1.87542734e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5358 2.6558 -4.7669 6.0172 -62.6060 -78.8451 -74.2923 10.9238 -2.8112 1.0494 9.3085 -6.9306 -2.3779 10.9238 -2.8112 1.0494 -35.8611 13.0813 -46.6575 33.2811 37.6702 -72.2610 12.8134 -9.8209 5.9466 5.3926 -1812.2200 -1025.0850 -513.8904 147.2859 86.0978 117.4301 30.4381 -67.7407 -4.4968 -472.3423 -375.2846 -281.4473 16.8019 -4.8077 13.7014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5115195 3.177E-9 2.821E-5 0.2554102,-0.0109391,-0.2444711,9.5771489,-3.651725,-2.1454664 C01 [X(B1F3H16O8)] 0.2229077 1.0879992 -2.0906747 -0.000034476 -0.000136117 0.000030902 0.000033858 0.000036831 0.000004543 -0.000012043 0.000022095 0.000000549 -0.000000760 0.000052825 -0.000034560 -0.000012711 0.000044355 -0.000009183 0.000003359 0.000011146 -0.000000211 0.000012414 -0.000017909 0.000005533 0.000006609 -0.000000580 -0.000001997 -0.000002663 -0.000030795 -0.000017243 -0.000009845 0.000014677 -0.000013563 0.000009573 -0.000009808 -0.000009975 -0.000013053 -0.000070170 0.000024078 -0.000000482 0.000091162 0.000002256 0.000028920 0.000006838 0.000040043 0.000000128 0.000002057 -0.000011902 -0.000041968 0.000019214 -0.000000927 0.000055223 -0.000017919 -0.000003623 -0.000002707 0.000030640 0.000000528 -0.000000084 -0.000016497 -0.000010168 0.000002682 -0.000032714 -0.000017445 0.000000229 0.000005237 -0.000002594 -0.000004542 0.000002814 0.000003975 0.000006879 0.000012602 0.000015509 -0.000001124 0.000000143 -0.000003428 -0.000003400 0.000005086 -0.000000016 -0.000042192 0.000042642 -0.000005646 0.000011107 -0.000065753 0.000020465 0.000011069 -0.000002100 -0.000005901 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2007,-1.3021,.0034;-1.3454,-2.09,-.0331;.9735,-2.0373,-.0771;-.239,-.3892,-1.1264;-.1992,-.5114,1.2619;.633,.0819,1.4008;-1.0679,.048,1.446;1.8413,3.6998,-.7177;-4.6487,-1.3268,.2212;-2.2507,.8856,1.5739;-2.1453,1.5332,.8442;1.8506,.9641,1.4982;2.5849,.4658,1.0712;-3.0259,.33,1.3545;1.7341,1.7615,.952;1.4082,2.8497,-.5917;1.726,2.2555,-1.302;-3.87,-1.1618,.7592;-3.1485,-1.6927,.3875;3.4774,-.5869,-.0696;3.2483,-.2055,-.9316;2.942,-1.3914,-.0222;1.9864,.6826,-2.2218;2.0837,.5978,-3.1757;1.1877,.1755,-1.9748;-1.4209,2.2082,-.6862;-.5587,2.6466,-.5956;-1.2049,1.3634,-1.1049; Gaussian 16 GINC-CIBELES24 LAMSABHI Optimization 8h2O-BF3/ CONF38 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2007,-1.3021,.0034;-1.3454,-2.09,-.0331;.9735,-2.0373,-.0771;-.239,-.3892,-1.1264;-.1992,-.5114,1.2619;.633,.0819,1.4008;-1.0679,.048,1.446;1.8413,3.6998,-.7177;-4.6487,-1.3268,.2212;-2.2507,.8856,1.5739;-2.1453,1.5332,.8442;1.8506,.9641,1.4982;2.5849,.4658,1.0712;-3.0259,.33,1.3545;1.7341,1.7615,.952;1.4082,2.8497,-.5917;1.726,2.2555,-1.302;-3.87,-1.1618,.7592;-3.1485,-1.6927,.3875;3.4774,-.5869,-.0696;3.2483,-.2055,-.9316;2.942,-1.3914,-.0222;1.9864,.6826,-2.2218;2.0837,.5978,-3.1757;1.1877,.1755,-1.9748;-1.4209,2.2082,-.6862;-.5587,2.6466,-.5956;-1.2049,1.3634,-1.1049; Optimization 8h2O-BF3/ CONF38 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF38/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 17 18 20 20 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 11 14 26 13 15 20 18 17 27 23 19 21 22 24 25 27 28 1.3901 1.3877 1.453 1.4863 1.7534 1.0314 1.0495 1.5068 1.455 0.9624 0.9608 0.9813 0.9786 1.8228 0.9847 0.9735 1.7906 1.8145 0.9791 1.9773 1.8406 0.9698 0.97 0.9675 0.9626 0.9778 0.9715 0.9673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 12 10 8 8 17 16 9 9 14 13 13 21 17 17 24 11 11 27 16 1 1 1 1 1 1 4 5 5 5 10 10 10 11 12 12 12 13 14 16 16 16 17 18 18 18 20 20 20 23 23 23 26 26 26 27 3 4 5 4 5 5 25 6 7 7 11 14 14 26 13 15 15 20 18 17 27 27 23 14 19 19 21 22 22 24 25 25 27 28 28 26 113.2627 108.297 108.9456 108.0587 109.2789 108.913 123.8629 114.8914 115.5513 109.7358 103.1345 107.302 107.0382 155.7018 106.1555 110.2772 105.098 160.977 155.3375 107.1624 122.5523 105.0154 157.9858 134.5812 107.1186 103.2832 102.5454 100.4793 103.8823 125.7886 101.616 106.6846 116.2034 97.398 103.6675 158.3338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 5 5 4 5 5 4 6 7 25 6 7 25 12 10 23 12 10 23 22 8 12 22 8 12 -1 -1 -1 -2 -2 -2 178.3098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.6375 164.6638 176.1513 176.3778 188.425 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 14 7 11 10 10 6 15 12 12 10 10 19 8 27 8 17 16 16 13 11 28 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 11 11 12 12 13 13 14 14 14 16 16 16 16 17 17 20 26 26 4 4 4 5 5 5 5 5 5 23 23 10 10 10 10 12 12 12 12 11 11 14 14 26 26 13 13 20 20 18 18 18 17 17 27 27 23 23 21 27 27 25 25 25 6 7 6 7 6 7 17 24 11 14 11 14 13 15 13 15 26 26 18 18 27 28 20 20 21 22 9 19 9 23 23 26 26 24 25 22 16 16 -147.5004 -24.4523 94.1553 177.7379 -52.8832 53.513 -177.1081 -64.3264 65.0525 -99.6847 128.6357 -66.8313 45.1497 62.6619 174.6429 -33.5313 78.9529 -164.2542 -51.77 12.7948 -100.2174 -8.2446 101.9004 -77.695 31.541 38.3051 -78.5582 52.1795 -54.7458 -139.8434 -8.7507 -131.0927 169.5636 -58.6856 156.6583 34.4037 149.8977 29.2653 -104.296 93.6934 -11.8141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00058 0.00069 0.00086 0.00092 0.00113 0.00320 0.00389 0.00462 0.00593 0.00643 0.00708 0.00725 0.00887 0.00939 0.01039 0.01040 0.01152 0.01289 0.01343 0.01418 0.01517 0.01668 0.01775 0.01875 0.02002 0.02160 0.02309 0.02403 0.02680 0.02899 0.03090 0.03497 0.03595 0.04044 0.04551 0.04763 0.05168 0.05785 0.06597 0.06916 0.07580 0.08220 0.08740 0.08984 0.09640 0.10006 0.10538 0.11093 0.11434 0.12776 0.13575 0.14675 0.17643 0.21901 0.24591 0.26772 0.29116 0.29986 0.35089 0.39768 0.46033 0.46968 0.47391 0.47549 0.47767 0.48534 0.50070 0.50385 0.50447 0.51717 0.51850 0.53905 0.53935 0.54505 0.64070 0.76834 1.18450 Angle between quadratic step and forces= 77.12 degrees. 1 2 3 0.00305367 0.00002666 0.00000000 0.00002976 0.00000779 0.00000779 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.62697 2.62234 2.74581 2.80861 3.31341 1.94907 1.98331 2.84749 2.74949 1.81870 1.81566 1.85437 1.84932 3.44452 1.86089 1.83970 3.38370 3.42894 1.85017 3.73662 3.47819 1.83257 1.83312 1.82831 1.81903 1.84779 1.83590 1.82790 1.97681 1.89014 1.90146 1.88598 1.90728 1.90089 2.16182 2.00523 2.01675 1.91525 1.80004 1.87277 1.86817 2.71751 1.85276 1.92470 1.83431 2.80958 2.71115 1.87034 2.13894 1.83286 2.75737 2.34889 1.86957 1.80263 1.78976 1.75369 1.81309 2.19543 1.77353 1.86200 2.02813 1.69992 1.80934 2.76345 3.11209 3.06545 2.87393 3.07442 3.07837 3.28864 -2.57437 -0.42677 1.64332 3.10211 -0.92299 0.93398 -3.09112 -1.12271 1.13538 -1.73983 2.24512 -1.16643 0.78801 1.09366 3.04809 -0.58523 1.37799 -2.86678 -0.90356 0.22331 -1.74912 -0.14389 1.77850 -1.35603 0.55050 0.66855 -1.37110 0.91070 -0.95550 -2.44073 -0.15273 -2.28800 2.95944 -1.02426 2.73420 0.60046 2.61621 0.51078 -1.82031 1.63526 -0.20619 -0.00005 -0.00002 0.00005 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00000 -0.00003 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00006 0.00002 -0.00001 0.00004 -0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00003 0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00000 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00006 0.00022 0.00016 -0.00015 -0.00003 -0.00022 -0.00017 0.00037 0.00001 -0.00002 0.00013 -0.00026 -0.00162 -0.00015 0.00003 0.00201 0.00231 0.00011 -0.00289 -0.00118 -0.00003 -0.00002 0.00001 0.00001 0.00005 0.00010 -0.00001 0.00014 0.00011 0.00005 0.00000 -0.00012 -0.00020 0.00010 0.00041 0.00042 -0.00007 -0.00018 0.00004 -0.00015 0.00161 0.00074 -0.00090 -0.00014 -0.00147 -0.00219 0.00005 -0.00125 0.00092 -0.00079 0.00845 0.00023 0.00176 -0.00016 -0.00024 0.00001 -0.00024 -0.00052 -0.00004 -0.00377 0.00040 -0.00038 0.00600 0.00094 -0.00036 0.00052 -0.00005 0.00034 -0.00086 -0.00168 -0.00144 -0.00169 -0.00060 0.00011 -0.00073 -0.00002 -0.00055 0.00016 0.00090 0.00133 0.00284 0.00268 0.00363 0.00347 0.00123 0.00114 0.00044 0.00035 -0.00409 -0.00401 -0.00687 -0.00713 0.00782 0.00644 -0.00768 -0.00693 0.00772 0.00782 -0.00688 0.00613 -0.01300 0.00829 0.00740 -0.00605 -0.00608 -0.00711 -0.00639 0.00030 0.00293 0.00415 -0.00028 -0.00006 0.00022 0.00016 -0.00015 -0.00003 -0.00022 -0.00017 0.00037 0.00001 -0.00002 0.00013 -0.00026 -0.00162 -0.00015 0.00003 0.00201 0.00231 0.00011 -0.00289 -0.00118 -0.00003 -0.00002 0.00001 0.00001 0.00005 0.00010 -0.00001 0.00014 0.00011 0.00005 0.00000 -0.00012 -0.00020 0.00009 0.00041 0.00042 -0.00007 -0.00018 0.00004 -0.00015 0.00161 0.00074 -0.00090 -0.00014 -0.00147 -0.00219 0.00005 -0.00125 0.00092 -0.00079 0.00842 0.00018 0.00171 -0.00016 -0.00024 0.00001 -0.00024 -0.00052 -0.00004 -0.00377 0.00040 -0.00038 0.00600 0.00094 -0.00036 0.00051 -0.00005 0.00034 -0.00086 -0.00168 -0.00144 -0.00170 -0.00060 0.00011 -0.00073 -0.00002 -0.00055 0.00016 0.00090 0.00133 0.00284 0.00268 0.00363 0.00347 0.00123 0.00114 0.00044 0.00035 -0.00409 -0.00401 -0.00687 -0.00713 0.00782 0.00644 -0.00768 -0.00693 0.00772 0.00782 -0.00689 0.00614 -0.01302 0.00829 0.00740 -0.00605 -0.00608 -0.00711 -0.00640 0.00030 0.00294 0.00415 2.62669 2.62228 2.74603 2.80876 3.31325 1.94904 1.98309 2.84732 2.74986 1.81871 1.81564 1.85449 1.84906 3.44290 1.86075 1.83973 3.38571 3.43125 1.85028 3.73373 3.47701 1.83254 1.83311 1.82832 1.81904 1.84783 1.83600 1.82789 1.97694 1.89025 1.90151 1.88598 1.90716 1.90069 2.16191 2.00564 2.01717 1.91518 1.79985 1.87282 1.86802 2.71912 1.85350 1.92380 1.83417 2.80811 2.70896 1.87039 2.13769 1.83379 2.75659 2.35730 1.86975 1.80435 1.78959 1.75345 1.81310 2.19518 1.77301 1.86196 2.02437 1.70031 1.80896 2.76945 3.11303 3.06509 2.87444 3.07437 3.07872 3.28777 -2.57605 -0.42822 1.64162 3.10151 -0.92287 0.93325 -3.09114 -1.12326 1.13554 -1.73893 2.24645 -1.16358 0.79069 1.09728 3.05156 -0.58401 1.37913 -2.86634 -0.90321 0.21922 -1.75313 -0.15077 1.77137 -1.34822 0.55694 0.66087 -1.37803 0.91842 -0.94768 -2.44761 -0.14659 -2.30102 2.96773 -1.01686 2.72815 0.59438 2.60910 0.50438 -1.82000 1.63820 -0.20205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000020 0.015300 0.003056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.115654e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 957.2233739017 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0308849522 0.000000 1.390134 0.000000 1.387684 2.319891 0.000000 1.453022 2.304779 2.299354 0.000000 1.486250 2.341582 2.344463 2.391689 0.000000 2.136152 3.269166 2.605964 2.714582 1.031403 0.000000 2.157784 2.614607 3.291781 2.737828 1.049524 1.701872 0.000000 5.450622 6.644253 5.837646 4.605984 5.080981 4.363215 5.145980 0.000000 4.453388 3.399838 5.674727 4.705382 4.641774 5.592171 4.026464 8.262487 0.000000 3.384529 3.500934 4.654527 3.600533 2.501524 2.998641 1.454965 5.469533 3.531995 0.000000 3.539378 3.812746 4.829477 3.348566 2.853409 3.183588 1.930991 4.798644 3.851561 0.981289 0.000000 3.402668 4.678412 3.501348 3.617511 2.536694 1.506829 3.059439 3.520548 7.008630 4.102844 4.088950 0.000000 3.467754 4.816557 3.190753 3.678950 2.956772 2.016432 3.695714 3.769861 7.500744 4.879783 4.854470 0.984743 0.000000 3.531425 3.256721 4.862989 3.799875 2.950715 3.667600 1.980292 6.272089 2.581292 0.978620 1.575876 4.919716 5.619595 0.000000 3.745533 5.028731 4.008556 3.583058 2.999938 2.057927 3.321381 2.560537 7.128256 4.127086 3.887640 0.973529 1.554636 4.986861 0.000000 4.492215 5.682852 4.933159 3.672815 4.161231 3.497375 4.258270 0.962413 7.402020 4.683489 4.052471 2.849303 3.135664 5.458714 1.916547 0.000000 4.251212 5.470542 4.527094 3.299461 4.234995 3.636542 4.497852 1.562338 7.469234 5.095247 4.484959 3.086130 3.093978 5.774493 2.307497 0.979068 0.000000 3.748887 2.804035 4.992444 4.163681 3.761671 4.715406 3.128387 7.644297 0.960806 2.734530 3.200715 6.147453 6.664213 1.814517 6.323646 6.765793 6.873209 0.000000 2.998268 1.893675 4.162374 3.529335 3.295223 4.298341 2.911938 7.429595 1.553089 2.976771 3.408966 5.769227 6.164307 2.245328 6.007500 6.508106 6.496394 0.969753 0.000000 3.747680 5.051714 2.893636 3.868739 3.910972 3.271060 4.833230 4.633930 8.164869 6.138452 6.078210 2.740403 1.790577 6.720227 3.098038 4.045272 3.558888 7.416234 6.733054 0.000000 3.738032 5.045925 3.043158 3.497591 4.097597 3.516041 4.934321 4.156541 8.059135 6.140646 5.938668 3.037264 2.213986 6.699179 3.116023 3.582635 2.917371 7.378581 6.698630 0.970048 0.000000 3.144120 4.343998 2.072537 3.513191 3.505808 3.086611 4.506387 5.255144 7.594914 5.890432 5.931711 3.008515 2.184581 6.361993 3.514144 4.545755 4.051778 6.860494 6.111743 0.967500 1.525583 0.000000 3.697918 4.855837 3.608854 2.702112 4.282366 3.913578 4.815095 3.374462 7.350598 5.692295 5.214908 3.733077 3.353939 6.167494 3.361629 2.772658 1.840578 6.825383 6.230449 2.909763 2.011417 3.170700 0.000000 4.351460 5.372052 4.216367 3.250972 5.112136 4.828586 5.620996 3.965237 7.782546 6.436508 5.909216 4.693996 4.278404 6.833912 4.302809 3.493442 2.527153 7.350210 6.731923 3.604733 2.652910 3.826074 0.962591 0.000000 2.832809 3.914043 2.923000 1.753380 3.587714 3.422217 4.099603 3.798460 6.414311 4.992062 4.571570 3.622595 3.363731 5.372432 3.373447 3.018716 2.251353 5.902843 5.279572 3.074726 2.340896 3.057129 0.977807 1.556646 0.000000 3.779790 4.348210 4.912052 2.887468 3.561385 3.618754 3.055722 3.587179 4.872205 2.746964 1.822762 4.125812 4.708581 3.204367 3.582897 2.902463 3.206918 4.409551 4.399364 5.673289 5.261927 5.695057 4.036782 4.590553 3.549270 0.000000 4.009894 4.834338 4.955303 3.098420 3.681306 3.461720 3.343694 2.623738 5.760513 3.266624 2.414575 3.608248 4.173240 3.905973 2.904327 1.977336 2.423129 5.225342 5.148120 5.198273 4.768684 5.374892 3.602680 4.223312 3.325399 0.971517 0.000000 3.056478 3.618672 4.167342 2.001349 3.182453 3.361415 2.873422 3.858524 4.566785 2.915144 2.170747 4.033884 4.461389 3.229959 3.609323 3.049721 3.069984 4.117552 3.917231 5.176860 4.724737 5.095003 3.449035 3.960967 2.809382 0.967284 1.524327 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.585,-1.2316,-.1697;-1.8571,-1.6592,-.5323;.3317,-2.2678,-.0623;-.1064,-.3104,-1.1864;-.6691,-.5141,1.1292;.2346,-.1872,1.5039;-1.3727,.2634,1.1722;2.8407,3.0017,.0627;-4.7944,.0049,-.9343;-2.281,1.3988,1.1187;-1.8348,2.0122,.4962;1.5858,.3081,1.9506;2.238,-.365,1.6484;-3.1022,1.0942,.6821;1.8216,1.1225,1.4722;2.1773,2.3065,.0077;2.4823,1.6692,-.6701;-4.1508,-.0758,-.2255;-3.5325,-.7782,-.48;3.0577,-1.5918,.6339;3.1515,-1.1339,-.2161;2.3299,-2.2116,.4847;2.5196,.1172,-1.6588;2.8138,.0384,-2.5719;1.5788,-.1489,-1.6431;-.6135,2.5009,-.7656;.2879,2.6724,-.4463;-.5403,1.6432,-1.2069; 0.7403102 0.4484448 0.3671495 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.60D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.511519545586 -936.511519546 1 9.336474047534e+02 -4.135005773527e+03 1.307654360278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.96% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.07D+01 1.15D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.57D+00 1.95D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.43D-02 1.56D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 8.56D-05 9.23D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.57D-07 3.11D-05. 61 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.50D-10 9.90D-07. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.06D-13 3.25D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 9.73D-17 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 490 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.997 -0.388 82.907 0.262 0.552 75.153 104.148 0.444 99.146 0.645 1.123 93.017 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7596.800S Fri May 5 10:48:33 2023 -24.67208 -24.66044 -24.65831 -19.17889 -19.17105 -19.16926 -19.14449 -19.13849 -19.13602 -19.13573 -19.13410 -6.88304 -1.22090 -1.17845 -1.17625 -1.07229 -1.07016 -1.05683 -1.03809 -1.03353 -1.02816 -1.01990 -1.01577 -0.60987 -0.59598 -0.59233 -0.58056 -0.56805 -0.55517 -0.54999 -0.54788 -0.54546 -0.53598 -0.52229 -0.51079 -0.46242 -0.45641 -0.44752 -0.43860 -0.43495 -0.42432 -0.41869 -0.41386 -0.41334 -0.40452 -0.39614 -0.39081 -0.38688 -0.37866 -0.37156 -0.36215 -0.34402 -0.34134 -0.33525 -0.32612 -0.32524 -0.02983 0.00152 0.00989 0.02655 0.04353 0.04845 0.06526 0.08157 0.08404 0.09261 0.09842 0.11354 0.11615 0.12239 0.12661 0.13447 0.14723 0.14951 0.15226 0.15669 0.15975 0.16639 0.17010 0.17978 0.18563 0.19579 0.20029 0.20440 0.20621 0.20998 0.21246 0.21786 0.22558 0.22980 0.23233 0.24602 0.24691 0.24778 0.25634 0.25729 0.26389 0.27067 0.27441 0.28067 0.28592 0.28806 0.29178 0.29854 0.30755 0.31995 0.33317 0.34061 0.34692 0.36005 0.36138 0.36401 0.39282 0.39544 0.40952 0.41988 0.42779 0.43809 0.44701 0.45935 0.48734 0.49147 0.50544 0.51003 0.51120 0.51718 0.52816 0.53785 0.54381 0.54812 0.56746 0.57465 0.58117 0.59437 0.60113 0.60419 0.60858 0.62257 0.62821 0.65227 0.65745 0.68656 0.69894 0.78150 0.90606 0.91220 0.93190 0.93588 0.95987 0.96803 0.97706 0.97876 0.98863 0.99528 0.99967 1.00509 1.00797 1.01647 1.02682 1.03479 1.04213 1.04940 1.06086 1.07044 1.08263 1.08874 1.10727 1.12027 1.15649 1.19305 1.21800 1.23322 1.23964 1.24688 1.25814 1.26563 1.26928 1.29586 1.30631 1.32264 1.33009 1.33434 1.34078 1.35246 1.36596 1.36831 1.38623 1.39328 1.40300 1.40678 1.41864 1.43283 1.44134 1.45258 1.46647 1.47688 1.48176 1.48814 1.51123 1.51734 1.52948 1.54544 1.56092 1.57260 1.57985 1.58610 1.59691 1.62851 1.63632 1.66235 1.67038 1.68366 1.71439 1.71788 1.74340 1.75781 1.77797 1.78253 1.80085 1.83291 1.87218 1.97490 1.98040 1.99413 1.99799 2.02898 2.08035 2.08726 2.09473 2.13078 2.16381 2.18176 2.20663 2.22469 2.24036 2.24448 2.26289 2.29885 2.31002 2.32646 2.38336 2.39795 2.41802 2.43102 2.44307 2.48095 2.48531 2.56730 2.60203 2.63265 2.65440 2.66974 2.67670 2.71301 2.74302 2.76466 2.77996 2.82852 2.87233 2.91753 3.03290 3.06196 3.08869 3.09177 3.10652 3.11237 3.11632 3.12137 3.14536 3.14887 3.15395 3.18103 3.19961 3.20325 3.23595 3.26944 3.28518 3.29411 3.30560 3.31687 3.32351 3.33086 3.36015 3.45475 3.60619 3.65702 3.66560 3.69136 3.69698 3.70089 3.71506 3.77070 3.78942 3.79678 3.80882 3.82440 3.82966 3.83421 3.86638 3.87153 3.88460 3.88477 3.88778 3.90522 3.91186 3.91713 3.92708 3.93628 3.96854 4.06925 4.22970 4.23688 4.38203 4.63375 4.66716 4.95223 4.97628 4.98523 4.98736 5.01183 5.02007 5.04898 5.09030 5.32833 5.34223 5.37145 5.37545 5.39757 5.41576 5.44800 5.56493 5.59839 5.62372 5.62884 5.63968 5.65134 5.65469 5.68428 5.80651 6.31267 6.32183 6.39036 6.40542 6.43659 6.45112 6.54951 6.62747 6.69195 14.55036 49.86029 49.86412 49.88105 49.88786 49.90157 49.91284 49.94614 49.96291 66.82309 66.83585 66.84113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.963923 -0.363653 -0.385281 -0.458618 -0.894319 0.556841 0.548990 0.312034 0.288045 -0.730075 0.373961 -0.690934 0.359558 0.400353 0.344011 -0.704120 0.361334 -0.606797 0.296327 -0.565589 0.314837 0.283862 -0.648930 0.313409 0.296815 -0.553247 0.340539 0.246724 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.963923 -0.363653 -0.385281 -0.458618 0.211512 0.044239 0.012635 -0.030752 -0.022425 0.033111 -0.038706 0.034016 -0.00000 9.97660888e-01 1.04489058e+00 -1.87542752e+00 9.29968802e+01 -3.87536839e-01 8.29072643e+01 2.61540005e-01 5.51546778e-01 7.51526711e+01 -4.4407 -0.0012 -0.0009 -0.0007 1.0952 6.2352 32.7015 50.6352 58.6578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6978 50.6342 58.6523 65.2758 79.2703 85.5632 96.8402 105.3659 109.7521 134.1465 141.3069 159.6501 168.8403 175.7775 189.9351 195.2480 219.7848 225.3972 241.2241 250.7452 279.5869 284.0278 297.4800 308.6093 341.4286 356.2810 368.7836 376.3971 397.8206 431.2191 472.2150 492.2026 495.2267 503.7898 513.5954 523.8019 535.0101 594.6542 607.4379 660.5141 682.8366 725.4272 729.3537 746.3984 791.5601 803.5104 866.5277 891.2546 918.8473 1042.0361 1100.1028 1148.7958 1271.4008 1369.6103 1622.6069 1632.2966 1647.2028 1681.6424 1685.2895 1693.6698 1726.2019 1793.1979 2291.2560 2630.2045 3441.0972 3503.4156 3529.5089 3569.3896 3593.0996 3659.5678 3701.5485 3719.1334 3729.4993 3797.2919 3807.1103 3875.1400 3877.5481 3905.3618 5.3946 6.5642 8.6847 5.4296 8.1348 6.6097 5.8724 6.4222 5.6116 2.9227 1.8993 4.8232 5.0761 5.6091 5.9535 5.6469 5.0329 5.3972 7.0949 5.3731 5.5614 2.2606 1.8389 1.1000 1.0424 1.4462 3.2433 1.0877 4.9486 1.1640 1.0754 1.2614 2.9087 2.5944 2.8331 2.0311 1.2792 1.0821 1.0809 1.0693 1.0757 1.5123 1.7718 1.2445 1.1026 1.0672 1.0820 1.2405 4.0391 9.4805 4.3694 1.0672 1.0915 1.2249 1.0820 1.0781 1.0732 1.0688 1.0763 1.0765 1.0694 1.0568 1.1280 1.0670 1.0639 1.0558 1.0604 1.0753 1.0593 1.0661 1.0542 1.0514 1.0537 1.0738 1.0760 1.0692 1.0693 1.0747 0.0034 0.0099 0.0176 0.0136 0.0301 0.0285 0.0324 0.0420 0.0398 0.0310 0.0223 0.0724 0.0853 0.1021 0.1265 0.1268 0.1432 0.1616 0.2432 0.1990 0.2561 0.1074 0.0959 0.0617 0.0716 0.1082 0.2599 0.0908 0.4614 0.1275 0.1413 0.1800 0.4203 0.3880 0.4403 0.3283 0.2157 0.2254 0.2350 0.2749 0.2955 0.4689 0.5553 0.4085 0.4070 0.4060 0.4787 0.5806 2.0092 6.0652 3.1156 0.8298 1.0395 1.3538 1.6784 1.6925 1.7156 1.7809 1.8011 1.8193 1.8775 2.0021 3.4889 4.3490 7.4222 7.6353 7.7828 8.0715 8.0576 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2007,-1.3021,.0034;-1.3454,-2.09,-.0331;.9735,-2.0373,-.0771;-.239,-.3892,-1.1264;-.1992,-.5114,1.2619;.633,.0819,1.4008;-1.0679,.048,1.446;1.8413,3.6998,-.7177;-4.6487,-1.3268,.2212;-2.2507,.8856,1.5739;-2.1453,1.5332,.8442;1.8506,.9641,1.4982;2.5849,.4658,1.0712;-3.0259,.33,1.3545;1.7341,1.7615,.952;1.4082,2.8497,-.5917;1.726,2.2555,-1.302;-3.87,-1.1618,.7592;-3.1485,-1.6927,.3875;3.4774,-.5869,-.0696;3.2483,-.2055,-.9316;2.942,-1.3914,-.0222;1.9864,.6826,-2.2218;2.0837,.5978,-3.1757;1.1877,.1755,-1.9748;-1.4209,2.2082,-.6862;-.5587,2.6466,-.5956;-1.2049,1.3634,-1.1049; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF38 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 957.2233739017 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0308849522 0.000000 1.390134 0.000000 1.387684 2.319891 0.000000 1.453022 2.304779 2.299354 0.000000 1.486250 2.341582 2.344463 2.391689 0.000000 2.136152 3.269166 2.605964 2.714582 1.031403 0.000000 2.157784 2.614607 3.291781 2.737828 1.049524 1.701872 0.000000 5.450622 6.644253 5.837646 4.605984 5.080981 4.363215 5.145980 0.000000 4.453388 3.399838 5.674727 4.705382 4.641774 5.592171 4.026464 8.262487 0.000000 3.384529 3.500934 4.654527 3.600533 2.501524 2.998641 1.454965 5.469533 3.531995 0.000000 3.539378 3.812746 4.829477 3.348566 2.853409 3.183588 1.930991 4.798644 3.851561 0.981289 0.000000 3.402668 4.678412 3.501348 3.617511 2.536694 1.506829 3.059439 3.520548 7.008630 4.102844 4.088950 0.000000 3.467754 4.816557 3.190753 3.678950 2.956772 2.016432 3.695714 3.769861 7.500744 4.879783 4.854470 0.984743 0.000000 3.531425 3.256721 4.862989 3.799875 2.950715 3.667600 1.980292 6.272089 2.581292 0.978620 1.575876 4.919716 5.619595 0.000000 3.745533 5.028731 4.008556 3.583058 2.999938 2.057927 3.321381 2.560537 7.128256 4.127086 3.887640 0.973529 1.554636 4.986861 0.000000 4.492215 5.682852 4.933159 3.672815 4.161231 3.497375 4.258270 0.962413 7.402020 4.683489 4.052471 2.849303 3.135664 5.458714 1.916547 0.000000 4.251212 5.470542 4.527094 3.299461 4.234995 3.636542 4.497852 1.562338 7.469234 5.095247 4.484959 3.086130 3.093978 5.774493 2.307497 0.979068 0.000000 3.748887 2.804035 4.992444 4.163681 3.761671 4.715406 3.128387 7.644297 0.960806 2.734530 3.200715 6.147453 6.664213 1.814517 6.323646 6.765793 6.873209 0.000000 2.998268 1.893675 4.162374 3.529335 3.295223 4.298341 2.911938 7.429595 1.553089 2.976771 3.408966 5.769227 6.164307 2.245328 6.007500 6.508106 6.496394 0.969753 0.000000 3.747680 5.051714 2.893636 3.868739 3.910972 3.271060 4.833230 4.633930 8.164869 6.138452 6.078210 2.740403 1.790577 6.720227 3.098038 4.045272 3.558888 7.416234 6.733054 0.000000 3.738032 5.045925 3.043158 3.497591 4.097597 3.516041 4.934321 4.156541 8.059135 6.140646 5.938668 3.037264 2.213986 6.699179 3.116023 3.582635 2.917371 7.378581 6.698630 0.970048 0.000000 3.144120 4.343998 2.072537 3.513191 3.505808 3.086611 4.506387 5.255144 7.594914 5.890432 5.931711 3.008515 2.184581 6.361993 3.514144 4.545755 4.051778 6.860494 6.111743 0.967500 1.525583 0.000000 3.697918 4.855837 3.608854 2.702112 4.282366 3.913578 4.815095 3.374462 7.350598 5.692295 5.214908 3.733077 3.353939 6.167494 3.361629 2.772658 1.840578 6.825383 6.230449 2.909763 2.011417 3.170700 0.000000 4.351460 5.372052 4.216367 3.250972 5.112136 4.828586 5.620996 3.965237 7.782546 6.436508 5.909216 4.693996 4.278404 6.833912 4.302809 3.493442 2.527153 7.350210 6.731923 3.604733 2.652910 3.826074 0.962591 0.000000 2.832809 3.914043 2.923000 1.753380 3.587714 3.422217 4.099603 3.798460 6.414311 4.992062 4.571570 3.622595 3.363731 5.372432 3.373447 3.018716 2.251353 5.902843 5.279572 3.074726 2.340896 3.057129 0.977807 1.556646 0.000000 3.779790 4.348210 4.912052 2.887468 3.561385 3.618754 3.055722 3.587179 4.872205 2.746964 1.822762 4.125812 4.708581 3.204367 3.582897 2.902463 3.206918 4.409551 4.399364 5.673289 5.261927 5.695057 4.036782 4.590553 3.549270 0.000000 4.009894 4.834338 4.955303 3.098420 3.681306 3.461720 3.343694 2.623738 5.760513 3.266624 2.414575 3.608248 4.173240 3.905973 2.904327 1.977336 2.423129 5.225342 5.148120 5.198273 4.768684 5.374892 3.602680 4.223312 3.325399 0.971517 0.000000 3.056478 3.618672 4.167342 2.001349 3.182453 3.361415 2.873422 3.858524 4.566785 2.915144 2.170747 4.033884 4.461389 3.229959 3.609323 3.049721 3.069984 4.117552 3.917231 5.176860 4.724737 5.095003 3.449035 3.960967 2.809382 0.967284 1.524327 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.585,-1.2316,-.1697;-1.8571,-1.6592,-.5323;.3317,-2.2678,-.0623;-.1064,-.3104,-1.1864;-.6691,-.5141,1.1292;.2346,-.1872,1.5039;-1.3727,.2634,1.1722;2.8407,3.0017,.0627;-4.7944,.0049,-.9343;-2.281,1.3988,1.1187;-1.8348,2.0122,.4962;1.5858,.3081,1.9506;2.238,-.365,1.6484;-3.1022,1.0942,.6821;1.8216,1.1225,1.4722;2.1773,2.3065,.0077;2.4823,1.6692,-.6701;-4.1508,-.0758,-.2255;-3.5325,-.7782,-.48;3.0577,-1.5918,.6339;3.1515,-1.1339,-.2161;2.3299,-2.2116,.4847;2.5196,.1172,-1.6588;2.8138,.0384,-2.5719;1.5788,-.1489,-1.6431;-.6135,2.5009,-.7656;.2879,2.6724,-.4463;-.5403,1.6432,-1.2069; 0.7403102 0.4484448 0.3671495 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.60D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.511519545613 -936.511519546 1 9.336473947599e+02 -4.135005769839e+03 1.307654366584e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT75.800S Fri May 5 10:48:43 2023 -24.67208 -24.66044 -24.65831 -19.17889 -19.17105 -19.16926 -19.14449 -19.13849 -19.13602 -19.13573 -19.13410 -6.88304 -1.22090 -1.17845 -1.17625 -1.07229 -1.07016 -1.05683 -1.03809 -1.03353 -1.02816 -1.01990 -1.01577 -0.60987 -0.59598 -0.59233 -0.58056 -0.56805 -0.55517 -0.54999 -0.54788 -0.54546 -0.53598 -0.52229 -0.51079 -0.46242 -0.45641 -0.44752 -0.43860 -0.43495 -0.42432 -0.41869 -0.41386 -0.41334 -0.40452 -0.39614 -0.39081 -0.38688 -0.37866 -0.37157 -0.36215 -0.34402 -0.34134 -0.33525 -0.32612 -0.32524 -0.02983 0.00152 0.00989 0.02655 0.04353 0.04845 0.06526 0.08157 0.08404 0.09261 0.09842 0.11354 0.11615 0.12239 0.12661 0.13447 0.14723 0.14951 0.15226 0.15669 0.15975 0.16639 0.17010 0.17978 0.18563 0.19579 0.20029 0.20440 0.20621 0.20998 0.21246 0.21786 0.22558 0.22980 0.23233 0.24602 0.24691 0.24778 0.25634 0.25729 0.26389 0.27067 0.27441 0.28067 0.28592 0.28806 0.29178 0.29854 0.30755 0.31995 0.33317 0.34061 0.34692 0.36005 0.36138 0.36401 0.39282 0.39544 0.40952 0.41988 0.42779 0.43809 0.44701 0.45935 0.48734 0.49147 0.50544 0.51003 0.51120 0.51718 0.52816 0.53785 0.54381 0.54812 0.56746 0.57465 0.58117 0.59437 0.60113 0.60419 0.60858 0.62257 0.62821 0.65227 0.65745 0.68656 0.69894 0.78150 0.90606 0.91220 0.93190 0.93588 0.95987 0.96803 0.97706 0.97876 0.98863 0.99528 0.99967 1.00509 1.00797 1.01647 1.02682 1.03479 1.04213 1.04940 1.06086 1.07044 1.08263 1.08874 1.10727 1.12027 1.15649 1.19305 1.21800 1.23322 1.23964 1.24688 1.25814 1.26563 1.26928 1.29586 1.30631 1.32264 1.33009 1.33434 1.34078 1.35246 1.36596 1.36831 1.38623 1.39328 1.40300 1.40678 1.41864 1.43283 1.44134 1.45258 1.46647 1.47688 1.48176 1.48814 1.51123 1.51734 1.52948 1.54544 1.56092 1.57260 1.57985 1.58610 1.59691 1.62851 1.63632 1.66235 1.67038 1.68366 1.71439 1.71788 1.74340 1.75781 1.77797 1.78253 1.80085 1.83291 1.87218 1.97490 1.98040 1.99413 1.99799 2.02898 2.08035 2.08726 2.09473 2.13078 2.16381 2.18176 2.20663 2.22469 2.24036 2.24448 2.26289 2.29885 2.31002 2.32646 2.38336 2.39795 2.41802 2.43102 2.44307 2.48095 2.48531 2.56730 2.60203 2.63265 2.65440 2.66974 2.67670 2.71301 2.74302 2.76466 2.77996 2.82852 2.87233 2.91753 3.03290 3.06196 3.08869 3.09177 3.10652 3.11237 3.11632 3.12137 3.14536 3.14887 3.15395 3.18103 3.19961 3.20325 3.23595 3.26944 3.28518 3.29411 3.30560 3.31687 3.32351 3.33086 3.36015 3.45475 3.60619 3.65702 3.66560 3.69136 3.69698 3.70089 3.71506 3.77070 3.78942 3.79678 3.80882 3.82440 3.82966 3.83421 3.86638 3.87153 3.88460 3.88477 3.88778 3.90522 3.91186 3.91713 3.92708 3.93628 3.96854 4.06925 4.22970 4.23688 4.38203 4.63375 4.66716 4.95223 4.97628 4.98523 4.98736 5.01183 5.02007 5.04898 5.09030 5.32833 5.34223 5.37145 5.37545 5.39757 5.41576 5.44800 5.56493 5.59839 5.62372 5.62884 5.63968 5.65134 5.65469 5.68428 5.80651 6.31267 6.32183 6.39036 6.40542 6.43659 6.45112 6.54951 6.62747 6.69195 14.55036 49.86029 49.86412 49.88105 49.88786 49.90157 49.91284 49.94614 49.96291 66.82309 66.83585 66.84113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.963923 -0.363653 -0.385281 -0.458618 -0.894319 0.556841 0.548990 0.312034 0.288045 -0.730075 0.373961 -0.690934 0.359558 0.400353 0.344011 -0.704120 0.361334 -0.606797 0.296327 -0.565588 0.314837 0.283862 -0.648930 0.313409 0.296815 -0.553248 0.340539 0.246724 0.00000 2.5358 2.6558 -4.7669 6.0172 -62.6060 -78.8451 -74.2923 10.9238 -2.8112 1.0494 9.3085 -6.9306 -2.3779 10.9238 -2.8112 1.0494 -35.8611 13.0813 -46.6575 33.2811 37.6701 -72.2610 12.8134 -9.8209 5.9466 5.3926 -1812.2202 -1025.0850 -513.8904 147.2858 86.0978 117.4301 30.4381 -67.7407 -4.4968 -472.3423 -375.2846 -281.4473 16.8019 -4.8077 13.7014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF38 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5115195 RMSD=1.598e-09 Dipole=0.2229077,1.0879991,-2.0906747 Quadrupole=0.2554094,-0.0109393,-0.2444701,9.5771481,-3.6517253,-2.1454661 PG=C01 [X(B1F3H16O8)] 0 -0.2007226353 -1.3021147654 0.0034411265 0 -1.3454215353 -2.0900227028 -0.0331366281 0 0.9734537753 -2.0372941954 -0.077104371 0 -0.2389848207 -0.3892483499 -1.1263743224 0 -0.1992215689 -0.5113507862 1.2618644278 0 0.6329839453 0.0818782572 1.4008111695 0 -1.067949583 0.0480169229 1.4460409778 0 1.8412742168 3.6998343113 -0.7176964448 0 -4.6487165516 -1.3268211905 0.2211584208 0 -2.250747028 0.8856152583 1.5738793612 0 -2.1453478756 1.5331677505 0.8441568268 0 1.8506466625 0.9641214661 1.4981663541 0 2.584887022 0.4658282769 1.0711840032 0 -3.0259186294 0.3300301642 1.3544894404 0 1.7340819396 1.7615175837 0.9519703071 0 1.408199857 2.8496519112 -0.5917001581 0 1.7259618545 2.255477037 -1.3020220158 0 -3.8699638913 -1.1618380186 0.7591845577 0 -3.1485297305 -1.6926867618 0.3874948733 0 3.4773614182 -0.5869428086 -0.0695735206 0 3.248336432 -0.2054539879 -0.9315516607 0 2.9420236088 -1.391443703 -0.0221532751 0 1.9864449426 0.6826209031 -2.2218045272 0 2.0836737745 0.5978161173 -3.1757101021 0 1.1877104123 0.1755297311 -1.9748481893 0 -1.4209179645 2.2082030196 -0.6861989486 0 -0.5586774588 2.6465870014 -0.5956158628 0 -1.2049430355 1.3634241934 -1.1049372024 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2007,-1.3021,.0034;-1.3454,-2.09,-.0331;.9735,-2.0373,-.0771;-.239,-.3892,-1.1264;-.1992,-.5114,1.2619;.633,.0819,1.4008;-1.0679,.048,1.446;1.8413,3.6998,-.7177;-4.6487,-1.3268,.2212;-2.2507,.8856,1.5739;-2.1453,1.5332,.8442;1.8506,.9641,1.4982;2.5849,.4658,1.0712;-3.0259,.33,1.3545;1.7341,1.7615,.952;1.4082,2.8497,-.5917;1.726,2.2555,-1.302;-3.87,-1.1618,.7592;-3.1485,-1.6927,.3875;3.4774,-.5869,-.0696;3.2483,-.2055,-.9316;2.942,-1.3914,-.0222;1.9864,.6826,-2.2218;2.0837,.5978,-3.1757;1.1877,.1755,-1.9748;-1.4209,2.2082,-.6862;-.5587,2.6466,-.5956;-1.2049,1.3634,-1.1049; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF38 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 957.2233739017 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0308849522 0.000000 1.390134 0.000000 1.387684 2.319891 0.000000 1.453022 2.304779 2.299354 0.000000 1.486250 2.341582 2.344463 2.391689 0.000000 2.136152 3.269166 2.605964 2.714582 1.031403 0.000000 2.157784 2.614607 3.291781 2.737828 1.049524 1.701872 0.000000 5.450622 6.644253 5.837646 4.605984 5.080981 4.363215 5.145980 0.000000 4.453388 3.399838 5.674727 4.705382 4.641774 5.592171 4.026464 8.262487 0.000000 3.384529 3.500934 4.654527 3.600533 2.501524 2.998641 1.454965 5.469533 3.531995 0.000000 3.539378 3.812746 4.829477 3.348566 2.853409 3.183588 1.930991 4.798644 3.851561 0.981289 0.000000 3.402668 4.678412 3.501348 3.617511 2.536694 1.506829 3.059439 3.520548 7.008630 4.102844 4.088950 0.000000 3.467754 4.816557 3.190753 3.678950 2.956772 2.016432 3.695714 3.769861 7.500744 4.879783 4.854470 0.984743 0.000000 3.531425 3.256721 4.862989 3.799875 2.950715 3.667600 1.980292 6.272089 2.581292 0.978620 1.575876 4.919716 5.619595 0.000000 3.745533 5.028731 4.008556 3.583058 2.999938 2.057927 3.321381 2.560537 7.128256 4.127086 3.887640 0.973529 1.554636 4.986861 0.000000 4.492215 5.682852 4.933159 3.672815 4.161231 3.497375 4.258270 0.962413 7.402020 4.683489 4.052471 2.849303 3.135664 5.458714 1.916547 0.000000 4.251212 5.470542 4.527094 3.299461 4.234995 3.636542 4.497852 1.562338 7.469234 5.095247 4.484959 3.086130 3.093978 5.774493 2.307497 0.979068 0.000000 3.748887 2.804035 4.992444 4.163681 3.761671 4.715406 3.128387 7.644297 0.960806 2.734530 3.200715 6.147453 6.664213 1.814517 6.323646 6.765793 6.873209 0.000000 2.998268 1.893675 4.162374 3.529335 3.295223 4.298341 2.911938 7.429595 1.553089 2.976771 3.408966 5.769227 6.164307 2.245328 6.007500 6.508106 6.496394 0.969753 0.000000 3.747680 5.051714 2.893636 3.868739 3.910972 3.271060 4.833230 4.633930 8.164869 6.138452 6.078210 2.740403 1.790577 6.720227 3.098038 4.045272 3.558888 7.416234 6.733054 0.000000 3.738032 5.045925 3.043158 3.497591 4.097597 3.516041 4.934321 4.156541 8.059135 6.140646 5.938668 3.037264 2.213986 6.699179 3.116023 3.582635 2.917371 7.378581 6.698630 0.970048 0.000000 3.144120 4.343998 2.072537 3.513191 3.505808 3.086611 4.506387 5.255144 7.594914 5.890432 5.931711 3.008515 2.184581 6.361993 3.514144 4.545755 4.051778 6.860494 6.111743 0.967500 1.525583 0.000000 3.697918 4.855837 3.608854 2.702112 4.282366 3.913578 4.815095 3.374462 7.350598 5.692295 5.214908 3.733077 3.353939 6.167494 3.361629 2.772658 1.840578 6.825383 6.230449 2.909763 2.011417 3.170700 0.000000 4.351460 5.372052 4.216367 3.250972 5.112136 4.828586 5.620996 3.965237 7.782546 6.436508 5.909216 4.693996 4.278404 6.833912 4.302809 3.493442 2.527153 7.350210 6.731923 3.604733 2.652910 3.826074 0.962591 0.000000 2.832809 3.914043 2.923000 1.753380 3.587714 3.422217 4.099603 3.798460 6.414311 4.992062 4.571570 3.622595 3.363731 5.372432 3.373447 3.018716 2.251353 5.902843 5.279572 3.074726 2.340896 3.057129 0.977807 1.556646 0.000000 3.779790 4.348210 4.912052 2.887468 3.561385 3.618754 3.055722 3.587179 4.872205 2.746964 1.822762 4.125812 4.708581 3.204367 3.582897 2.902463 3.206918 4.409551 4.399364 5.673289 5.261927 5.695057 4.036782 4.590553 3.549270 0.000000 4.009894 4.834338 4.955303 3.098420 3.681306 3.461720 3.343694 2.623738 5.760513 3.266624 2.414575 3.608248 4.173240 3.905973 2.904327 1.977336 2.423129 5.225342 5.148120 5.198273 4.768684 5.374892 3.602680 4.223312 3.325399 0.971517 0.000000 3.056478 3.618672 4.167342 2.001349 3.182453 3.361415 2.873422 3.858524 4.566785 2.915144 2.170747 4.033884 4.461389 3.229959 3.609323 3.049721 3.069984 4.117552 3.917231 5.176860 4.724737 5.095003 3.449035 3.960967 2.809382 0.967284 1.524327 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.585,-1.2316,-.1697;-1.8571,-1.6592,-.5323;.3317,-2.2678,-.0623;-.1064,-.3104,-1.1864;-.6691,-.5141,1.1292;.2346,-.1872,1.5039;-1.3727,.2634,1.1722;2.8407,3.0017,.0627;-4.7944,.0049,-.9343;-2.281,1.3988,1.1187;-1.8348,2.0122,.4962;1.5858,.3081,1.9506;2.238,-.365,1.6484;-3.1022,1.0942,.6821;1.8216,1.1225,1.4722;2.1773,2.3065,.0077;2.4823,1.6692,-.6701;-4.1508,-.0758,-.2255;-3.5325,-.7782,-.48;3.0577,-1.5918,.6339;3.1515,-1.1339,-.2161;2.3299,-2.2116,.4847;2.5196,.1172,-1.6588;2.8138,.0384,-2.5719;1.5788,-.1489,-1.6431;-.6135,2.5009,-.7656;.2879,2.6724,-.4463;-.5403,1.6432,-1.2069; 0.7403102 0.4484448 0.3671495 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.60D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.511519545612 -936.511519546 1 9.336473947599e+02 -4.135005769839e+03 1.307654366584e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.2733 170.46 0.0196 0.000 55 57 -0.43111 56 57 0.54562 -936.244230841 2 Singlet-A 7.3132 169.54 0.0166 0.000 54 57 -0.17730 55 57 0.53369 56 57 0.40433 3 Singlet-A 7.6784 161.47 0.0235 0.000 53 57 0.33106 54 57 0.56237 54 58 -0.15444 56 57 0.14154 4 Singlet-A 7.7516 159.95 0.0313 0.000 52 57 0.35665 53 57 0.50035 54 57 -0.25488 54 58 0.15840 5 Singlet-A 7.8969 157.00 0.0174 0.000 52 57 0.52087 52 58 -0.15412 53 57 -0.24259 53 58 0.17976 54 58 -0.26619 56 58 -0.11136 6 Singlet-A 8.0178 154.64 0.0168 0.000 50 57 0.16606 51 57 0.64344 51 59 0.14877 7 Singlet-A 8.0759 153.52 0.0110 0.000 52 57 0.25399 53 57 -0.22681 54 57 0.25385 54 58 0.31398 55 58 0.25234 56 58 0.33640 8 Singlet-A 8.2131 150.96 0.0773 0.000 50 57 0.61178 51 57 -0.14278 54 58 0.11917 56 58 -0.16380 9 Singlet-A 8.2422 150.43 0.0548 0.000 50 57 0.21982 52 57 -0.11693 52 58 -0.13525 53 58 0.16663 54 58 -0.33862 55 58 0.30852 56 58 0.36750 10 Singlet-A 8.3888 147.80 0.0012 0.000 55 58 0.40258 55 59 -0.30815 56 58 -0.30835 56 59 0.33157 11 Singlet-A 8.4525 146.68 0.0027 0.000 54 59 -0.14239 55 58 -0.22980 55 59 0.17351 56 58 0.17731 56 59 0.58843 12 Singlet-A 8.4621 146.52 0.0023 0.000 55 58 0.28554 55 59 0.57749 56 58 -0.21970 13 Singlet-A 8.5506 145.00 0.0121 0.000 52 58 0.41771 53 58 -0.39944 54 58 -0.34341 14 Singlet-A 8.6667 143.06 0.0402 0.000 53 59 0.10433 55 60 0.48586 56 60 -0.44419 15 Singlet-A 8.7609 141.52 0.0196 0.000 49 57 0.63527 52 58 0.21015 53 58 0.11412 16 Singlet-A 8.8205 140.56 0.0050 0.000 49 57 0.18170 52 58 -0.33288 52 59 0.12559 53 58 -0.31344 53 59 0.34446 54 59 0.29435 17 Singlet-A 8.8397 140.26 0.0035 0.000 52 58 0.28246 53 58 0.33153 53 59 0.21012 54 59 0.47053 55 59 0.10156 18 Singlet-A 8.9110 139.14 0.0024 0.000 49 57 -0.15915 52 58 0.12770 52 59 0.39094 53 58 0.10481 53 59 0.41243 54 59 -0.28346 19 Singlet-A 8.9921 137.88 0.0080 0.000 47 57 -0.17009 48 57 0.64788 20 Singlet-A 9.0096 137.61 0.0035 0.000 47 57 0.10729 51 59 -0.11055 55 60 0.43518 56 60 0.48159 PT5587.200S Fri May 5 11:00:22 2023 -24.67208 -24.66044 -24.65831 -19.17889 -19.17105 -19.16926 -19.14449 -19.13849 -19.13602 -19.13573 -19.13410 -6.88304 -1.22090 -1.17845 -1.17625 -1.07229 -1.07016 -1.05683 -1.03809 -1.03353 -1.02816 -1.01990 -1.01577 -0.60987 -0.59598 -0.59233 -0.58056 -0.56805 -0.55517 -0.54999 -0.54788 -0.54546 -0.53598 -0.52229 -0.51079 -0.46242 -0.45641 -0.44752 -0.43860 -0.43495 -0.42432 -0.41869 -0.41386 -0.41334 -0.40452 -0.39614 -0.39081 -0.38688 -0.37866 -0.37157 -0.36215 -0.34402 -0.34134 -0.33525 -0.32612 -0.32524 -0.02983 0.00152 0.00989 0.02655 0.04353 0.04845 0.06526 0.08157 0.08404 0.09261 0.09842 0.11354 0.11615 0.12239 0.12661 0.13447 0.14723 0.14951 0.15226 0.15669 0.15975 0.16639 0.17010 0.17978 0.18563 0.19579 0.20029 0.20440 0.20621 0.20998 0.21246 0.21786 0.22558 0.22980 0.23233 0.24602 0.24691 0.24778 0.25634 0.25729 0.26389 0.27067 0.27441 0.28067 0.28592 0.28806 0.29178 0.29854 0.30755 0.31995 0.33317 0.34061 0.34692 0.36005 0.36138 0.36401 0.39282 0.39544 0.40952 0.41988 0.42779 0.43809 0.44701 0.45935 0.48734 0.49147 0.50544 0.51003 0.51120 0.51718 0.52816 0.53785 0.54381 0.54812 0.56746 0.57465 0.58117 0.59437 0.60113 0.60419 0.60858 0.62257 0.62821 0.65227 0.65745 0.68656 0.69894 0.78150 0.90606 0.91220 0.93190 0.93588 0.95987 0.96803 0.97706 0.97876 0.98863 0.99528 0.99967 1.00509 1.00797 1.01647 1.02682 1.03479 1.04213 1.04940 1.06086 1.07044 1.08263 1.08874 1.10727 1.12027 1.15649 1.19305 1.21800 1.23322 1.23964 1.24688 1.25814 1.26563 1.26928 1.29586 1.30631 1.32264 1.33009 1.33434 1.34078 1.35246 1.36596 1.36831 1.38623 1.39328 1.40300 1.40678 1.41864 1.43283 1.44134 1.45258 1.46647 1.47688 1.48176 1.48814 1.51123 1.51734 1.52948 1.54544 1.56092 1.57260 1.57985 1.58610 1.59691 1.62851 1.63632 1.66235 1.67038 1.68366 1.71439 1.71788 1.74340 1.75781 1.77797 1.78253 1.80085 1.83291 1.87218 1.97490 1.98040 1.99413 1.99799 2.02898 2.08035 2.08726 2.09473 2.13078 2.16381 2.18176 2.20663 2.22469 2.24036 2.24448 2.26289 2.29885 2.31002 2.32646 2.38336 2.39795 2.41802 2.43102 2.44307 2.48095 2.48531 2.56730 2.60203 2.63265 2.65440 2.66974 2.67670 2.71301 2.74302 2.76466 2.77996 2.82852 2.87233 2.91753 3.03290 3.06196 3.08869 3.09177 3.10652 3.11237 3.11632 3.12137 3.14536 3.14887 3.15395 3.18103 3.19961 3.20325 3.23595 3.26944 3.28518 3.29411 3.30560 3.31687 3.32351 3.33086 3.36015 3.45475 3.60619 3.65702 3.66560 3.69136 3.69698 3.70089 3.71506 3.77070 3.78942 3.79678 3.80882 3.82440 3.82966 3.83421 3.86638 3.87153 3.88460 3.88477 3.88778 3.90522 3.91186 3.91713 3.92708 3.93628 3.96854 4.06925 4.22970 4.23688 4.38203 4.63375 4.66716 4.95223 4.97628 4.98523 4.98736 5.01183 5.02007 5.04898 5.09030 5.32833 5.34223 5.37145 5.37545 5.39757 5.41576 5.44800 5.56493 5.59839 5.62372 5.62884 5.63968 5.65134 5.65469 5.68428 5.80651 6.31267 6.32183 6.39036 6.40542 6.43659 6.45112 6.54951 6.62747 6.69195 14.55036 49.86029 49.86412 49.88105 49.88786 49.90157 49.91284 49.94614 49.96291 66.82309 66.83585 66.84113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.963923 -0.363653 -0.385281 -0.458618 -0.894319 0.556841 0.548990 0.312034 0.288045 -0.730075 0.373961 -0.690934 0.359558 0.400353 0.344011 -0.704120 0.361334 -0.606797 0.296327 -0.565588 0.314837 0.283862 -0.648930 0.313409 0.296815 -0.553248 0.340539 0.246724 0.00000 2.5358 2.6558 -4.7669 6.0172 -62.6060 -78.8451 -74.2923 10.9238 -2.8112 1.0494 9.3085 -6.9306 -2.3779 10.9238 -2.8112 1.0494 -35.8611 13.0813 -46.6575 33.2811 37.6701 -72.2610 12.8134 -9.8209 5.9466 5.3926 -1812.2202 -1025.0850 -513.8904 147.2858 86.0978 117.4301 30.4381 -67.7407 -4.4968 -472.3423 -375.2846 -281.4473 16.8019 -4.8077 13.7014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF38 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5115195 RMSD=1.598e-09 PG=C01 [X(B1F3H16O8)] 0 -0.2007226353 -1.3021147654 0.0034411265 0 -1.3454215353 -2.0900227028 -0.0331366281 0 0.9734537753 -2.0372941954 -0.077104371 0 -0.2389848207 -0.3892483499 -1.1263743224 0 -0.1992215689 -0.5113507862 1.2618644278 0 0.6329839453 0.0818782572 1.4008111695 0 -1.067949583 0.0480169229 1.4460409778 0 1.8412742168 3.6998343113 -0.7176964448 0 -4.6487165516 -1.3268211905 0.2211584208 0 -2.250747028 0.8856152583 1.5738793612 0 -2.1453478756 1.5331677505 0.8441568268 0 1.8506466625 0.9641214661 1.4981663541 0 2.584887022 0.4658282769 1.0711840032 0 -3.0259186294 0.3300301642 1.3544894404 0 1.7340819396 1.7615175837 0.9519703071 0 1.408199857 2.8496519112 -0.5917001581 0 1.7259618545 2.255477037 -1.3020220158 0 -3.8699638913 -1.1618380186 0.7591845577 0 -3.1485297305 -1.6926867618 0.3874948733 0 3.4773614182 -0.5869428086 -0.0695735206 0 3.248336432 -0.2054539879 -0.9315516607 0 2.9420236088 -1.391443703 -0.0221532751 0 1.9864449426 0.6826209031 -2.2218045272 0 2.0836737745 0.5978161173 -3.1757101021 0 1.1877104123 0.1755297311 -1.9748481893 0 -1.4209179645 2.2082030196 -0.6861989486 0 -0.5586774588 2.6465870014 -0.5956158628 0 -1.2049430355 1.3634241934 -1.1049372024 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2007,-1.3021,.0034;-1.3454,-2.09,-.0331;.9735,-2.0373,-.0771;-.239,-.3892,-1.1264;-.1992,-.5114,1.2619;.633,.0819,1.4008;-1.0679,.048,1.446;1.8413,3.6998,-.7177;-4.6487,-1.3268,.2212;-2.2507,.8856,1.5739;-2.1453,1.5332,.8442;1.8506,.9641,1.4982;2.5849,.4658,1.0712;-3.0259,.33,1.3545;1.7341,1.7615,.952;1.4082,2.8497,-.5917;1.726,2.2555,-1.302;-3.87,-1.1618,.7592;-3.1485,-1.6927,.3875;3.4774,-.5869,-.0696;3.2483,-.2055,-.9316;2.942,-1.3914,-.0222;1.9864,.6826,-2.2218;2.0837,.5978,-3.1757;1.1877,.1755,-1.9748;-1.4209,2.2082,-.6862;-.5587,2.6466,-.5956;-1.2049,1.3634,-1.1049; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF38 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 957.2233739017 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0308849522 0.000000 1.390134 0.000000 1.387684 2.319891 0.000000 1.453022 2.304779 2.299354 0.000000 1.486250 2.341582 2.344463 2.391689 0.000000 2.136152 3.269166 2.605964 2.714582 1.031403 0.000000 2.157784 2.614607 3.291781 2.737828 1.049524 1.701872 0.000000 5.450622 6.644253 5.837646 4.605984 5.080981 4.363215 5.145980 0.000000 4.453388 3.399838 5.674727 4.705382 4.641774 5.592171 4.026464 8.262487 0.000000 3.384529 3.500934 4.654527 3.600533 2.501524 2.998641 1.454965 5.469533 3.531995 0.000000 3.539378 3.812746 4.829477 3.348566 2.853409 3.183588 1.930991 4.798644 3.851561 0.981289 0.000000 3.402668 4.678412 3.501348 3.617511 2.536694 1.506829 3.059439 3.520548 7.008630 4.102844 4.088950 0.000000 3.467754 4.816557 3.190753 3.678950 2.956772 2.016432 3.695714 3.769861 7.500744 4.879783 4.854470 0.984743 0.000000 3.531425 3.256721 4.862989 3.799875 2.950715 3.667600 1.980292 6.272089 2.581292 0.978620 1.575876 4.919716 5.619595 0.000000 3.745533 5.028731 4.008556 3.583058 2.999938 2.057927 3.321381 2.560537 7.128256 4.127086 3.887640 0.973529 1.554636 4.986861 0.000000 4.492215 5.682852 4.933159 3.672815 4.161231 3.497375 4.258270 0.962413 7.402020 4.683489 4.052471 2.849303 3.135664 5.458714 1.916547 0.000000 4.251212 5.470542 4.527094 3.299461 4.234995 3.636542 4.497852 1.562338 7.469234 5.095247 4.484959 3.086130 3.093978 5.774493 2.307497 0.979068 0.000000 3.748887 2.804035 4.992444 4.163681 3.761671 4.715406 3.128387 7.644297 0.960806 2.734530 3.200715 6.147453 6.664213 1.814517 6.323646 6.765793 6.873209 0.000000 2.998268 1.893675 4.162374 3.529335 3.295223 4.298341 2.911938 7.429595 1.553089 2.976771 3.408966 5.769227 6.164307 2.245328 6.007500 6.508106 6.496394 0.969753 0.000000 3.747680 5.051714 2.893636 3.868739 3.910972 3.271060 4.833230 4.633930 8.164869 6.138452 6.078210 2.740403 1.790577 6.720227 3.098038 4.045272 3.558888 7.416234 6.733054 0.000000 3.738032 5.045925 3.043158 3.497591 4.097597 3.516041 4.934321 4.156541 8.059135 6.140646 5.938668 3.037264 2.213986 6.699179 3.116023 3.582635 2.917371 7.378581 6.698630 0.970048 0.000000 3.144120 4.343998 2.072537 3.513191 3.505808 3.086611 4.506387 5.255144 7.594914 5.890432 5.931711 3.008515 2.184581 6.361993 3.514144 4.545755 4.051778 6.860494 6.111743 0.967500 1.525583 0.000000 3.697918 4.855837 3.608854 2.702112 4.282366 3.913578 4.815095 3.374462 7.350598 5.692295 5.214908 3.733077 3.353939 6.167494 3.361629 2.772658 1.840578 6.825383 6.230449 2.909763 2.011417 3.170700 0.000000 4.351460 5.372052 4.216367 3.250972 5.112136 4.828586 5.620996 3.965237 7.782546 6.436508 5.909216 4.693996 4.278404 6.833912 4.302809 3.493442 2.527153 7.350210 6.731923 3.604733 2.652910 3.826074 0.962591 0.000000 2.832809 3.914043 2.923000 1.753380 3.587714 3.422217 4.099603 3.798460 6.414311 4.992062 4.571570 3.622595 3.363731 5.372432 3.373447 3.018716 2.251353 5.902843 5.279572 3.074726 2.340896 3.057129 0.977807 1.556646 0.000000 3.779790 4.348210 4.912052 2.887468 3.561385 3.618754 3.055722 3.587179 4.872205 2.746964 1.822762 4.125812 4.708581 3.204367 3.582897 2.902463 3.206918 4.409551 4.399364 5.673289 5.261927 5.695057 4.036782 4.590553 3.549270 0.000000 4.009894 4.834338 4.955303 3.098420 3.681306 3.461720 3.343694 2.623738 5.760513 3.266624 2.414575 3.608248 4.173240 3.905973 2.904327 1.977336 2.423129 5.225342 5.148120 5.198273 4.768684 5.374892 3.602680 4.223312 3.325399 0.971517 0.000000 3.056478 3.618672 4.167342 2.001349 3.182453 3.361415 2.873422 3.858524 4.566785 2.915144 2.170747 4.033884 4.461389 3.229959 3.609323 3.049721 3.069984 4.117552 3.917231 5.176860 4.724737 5.095003 3.449035 3.960967 2.809382 0.967284 1.524327 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.585,-1.2316,-.1697;-1.8571,-1.6592,-.5323;.3317,-2.2678,-.0623;-.1064,-.3104,-1.1864;-.6691,-.5141,1.1292;.2346,-.1872,1.5039;-1.3727,.2634,1.1722;2.8407,3.0017,.0627;-4.7944,.0049,-.9343;-2.281,1.3988,1.1187;-1.8348,2.0122,.4962;1.5858,.3081,1.9506;2.238,-.365,1.6484;-3.1022,1.0942,.6821;1.8216,1.1225,1.4722;2.1773,2.3065,.0077;2.4823,1.6692,-.6701;-4.1508,-.0758,-.2255;-3.5325,-.7782,-.48;3.0577,-1.5918,.6339;3.1515,-1.1339,-.2161;2.3299,-2.2116,.4847;2.5196,.1172,-1.6588;2.8138,.0384,-2.5719;1.5788,-.1489,-1.6431;-.6135,2.5009,-.7656;.2879,2.6724,-.4463;-.5403,1.6432,-1.2069; 0.7403102 0.4484448 0.3671495 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.58D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 677 677 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.517902557059 -936.559402260547 -0.041499703487 -936.559623725766 -0.000221465219 -936.559943715677 -0.000319989912 -936.559964410134 -0.000020694457 -936.559965685755 -0.000001275621 -936.559965773481 -0.000000087726 -936.559965786697 -0.000000013216 -936.559965786921 -0.000000000224 -936.559965786995 -0.000000000074 -936.559965787 10 9.335073590794e+02 -4.135275230694e+03 1.308015416878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2576.800S Fri May 5 11:05:45 2023 -24.66764 -24.65741 -24.65468 -19.17538 -19.16861 -19.16545 -19.14316 -19.13725 -19.13505 -19.13485 -19.13294 -6.87092 -1.21527 -1.17363 -1.17124 -1.06825 -1.06590 -1.05312 -1.03553 -1.03070 -1.02544 -1.01718 -1.01321 -0.60471 -0.59160 -0.58828 -0.57660 -0.56504 -0.55171 -0.54752 -0.54496 -0.54264 -0.53246 -0.51771 -0.50658 -0.46008 -0.45396 -0.44512 -0.43629 -0.43267 -0.42302 -0.41687 -0.41225 -0.41146 -0.40353 -0.39430 -0.38953 -0.38486 -0.37708 -0.36915 -0.36039 -0.34307 -0.34041 -0.33467 -0.32573 -0.32483 -0.02861 0.00173 0.01004 0.02615 0.04322 0.04821 0.06449 0.08061 0.08334 0.09202 0.09786 0.11316 0.11507 0.12228 0.12537 0.13261 0.14715 0.14775 0.15032 0.15443 0.15800 0.16432 0.16880 0.17723 0.18194 0.19052 0.19740 0.19951 0.20252 0.20616 0.20984 0.21637 0.22297 0.22595 0.22957 0.24183 0.24376 0.24482 0.24945 0.25156 0.25932 0.26166 0.26397 0.27097 0.27997 0.28150 0.28459 0.29168 0.29666 0.30924 0.31838 0.32667 0.33352 0.34627 0.35287 0.35656 0.37790 0.38452 0.39150 0.39696 0.40150 0.41912 0.42170 0.43321 0.43957 0.45993 0.46979 0.47421 0.47797 0.48354 0.49258 0.49826 0.50589 0.51273 0.51479 0.52345 0.52808 0.54337 0.55008 0.55382 0.56591 0.56905 0.57479 0.58525 0.59275 0.60484 0.60967 0.61798 0.62411 0.63317 0.65433 0.65803 0.66469 0.68593 0.69336 0.69663 0.72085 0.72379 0.72799 0.73308 0.74418 0.75906 0.76337 0.77914 0.78479 0.80008 0.80991 0.81074 0.82985 0.83495 0.83752 0.84426 0.85742 0.86639 0.87642 0.88196 0.89329 0.89398 0.89817 0.91183 0.91790 0.92891 0.93640 0.94605 0.95065 0.96733 0.96839 0.97685 0.98301 0.98936 0.99643 1.00183 1.00593 1.01166 1.02078 1.03223 1.03784 1.04421 1.05355 1.06024 1.06960 1.07202 1.07599 1.08050 1.08559 1.10884 1.11188 1.12087 1.13184 1.14186 1.14563 1.14870 1.16754 1.17591 1.18539 1.19578 1.20526 1.20775 1.21606 1.21793 1.23236 1.23981 1.24204 1.25326 1.26135 1.27346 1.28362 1.28701 1.29663 1.30637 1.31562 1.31676 1.32400 1.34280 1.35223 1.35412 1.36713 1.37291 1.38392 1.39114 1.39999 1.40396 1.42808 1.43895 1.44956 1.45251 1.45756 1.47120 1.47335 1.48418 1.48972 1.50469 1.50951 1.51207 1.52608 1.53643 1.55325 1.56498 1.57297 1.58620 1.59373 1.59748 1.62151 1.63369 1.64218 1.66293 1.67707 1.68589 1.70395 1.73178 1.74359 1.75518 1.77967 1.78944 1.79373 1.80530 1.82637 1.84174 1.86280 1.87285 1.88191 1.90786 1.92286 1.94633 1.95143 1.98708 1.99357 2.01089 2.03991 2.05804 2.08827 2.09654 2.10176 2.12817 2.15400 2.17485 2.19437 2.19974 2.21324 2.27835 2.28542 2.31984 2.34931 2.39505 2.41389 2.53866 2.56846 2.63627 2.64158 2.67454 2.67841 2.69399 2.69732 2.72530 2.73381 2.76148 2.76805 2.79022 2.79670 2.81990 2.83987 2.88242 2.89210 2.92476 2.95242 2.98994 3.01481 3.08563 3.12039 3.13840 3.14048 3.16105 3.17403 3.19794 3.20403 3.22122 3.23406 3.24128 3.26822 3.28897 3.29974 3.31527 3.33685 3.35119 3.36487 3.37468 3.38853 3.39421 3.39998 3.40676 3.41390 3.42247 3.42804 3.44173 3.44744 3.45922 3.45988 3.47158 3.48041 3.48646 3.49289 3.51166 3.52134 3.53061 3.54539 3.57297 3.59770 3.62743 3.69114 3.69568 3.74091 3.76242 3.80477 3.81911 3.84598 3.87411 3.91689 3.93487 3.98855 3.99588 4.01240 4.06923 4.07228 4.08736 4.10655 4.11437 4.12896 4.15364 4.18297 4.18474 4.22133 4.25223 4.26467 4.26899 4.27394 4.29363 4.31773 4.32497 4.34325 4.35599 4.38676 4.39961 4.43374 4.59183 4.60603 4.62399 4.64245 4.65149 4.65768 4.67227 4.68663 4.69451 4.70816 4.71444 4.71962 4.72540 4.76081 4.77054 4.77279 4.79173 4.79870 4.82073 4.82647 4.84201 4.85317 4.86410 4.87520 4.89686 4.90774 4.94638 4.98439 4.99492 5.01270 5.03879 5.04353 5.05060 5.06693 5.07452 5.07993 5.10149 5.11369 5.13172 5.13930 5.15775 5.17108 5.17928 5.19350 5.20441 5.21495 5.22183 5.23745 5.24419 5.25393 5.25969 5.27628 5.28152 5.28175 5.28970 5.29389 5.30531 5.31161 5.32276 5.33228 5.33648 5.35131 5.36853 5.40318 5.42145 5.42637 5.43515 5.44675 5.46409 5.46974 5.47816 5.48323 5.51565 5.51914 5.54560 5.55563 5.56084 5.57117 5.58743 5.59768 5.61184 5.63414 5.65125 5.66287 5.66653 5.68219 5.70943 5.72921 5.73393 5.73672 5.74353 5.75557 5.76486 5.78673 5.80053 5.81254 5.82896 5.88960 5.93154 6.08612 6.43574 6.47436 6.50948 6.55212 6.55444 6.60967 6.63530 6.64062 6.64794 6.66333 6.68650 6.70570 6.72882 6.73222 6.74521 6.83095 6.85092 6.88004 6.90633 6.94364 6.94639 6.95411 6.96648 6.98155 6.98725 6.99850 7.00853 7.02011 7.02732 7.04579 7.05497 7.06485 7.07767 7.11851 7.12566 7.12961 7.19035 7.23110 7.33970 7.35474 7.41432 7.44672 7.47568 7.65088 8.02536 8.05569 14.32114 14.32752 14.33245 14.36478 14.36914 14.37740 14.38850 14.39170 14.40174 14.40511 14.41385 14.42177 14.42598 14.43500 14.44117 14.44483 14.45336 14.45629 14.45741 14.46662 14.46738 14.48620 14.50288 14.59948 14.64231 14.65713 14.66116 14.67501 14.67958 14.68058 14.71115 14.77969 14.91286 15.02712 15.03132 15.03827 15.05144 15.07617 15.09137 15.09460 16.01501 19.33653 19.34562 19.36181 19.36453 19.37828 19.39773 19.42294 19.43408 19.46637 19.49610 19.52443 19.57162 19.60213 19.62762 19.65018 49.97470 49.98724 50.00031 50.02723 50.03065 50.03957 50.06640 50.13002 66.98168 67.06113 67.08044 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.246643 -0.471363 -0.416696 -0.473003 -1.140979 0.663047 0.637534 0.270117 0.242051 -0.748597 0.367548 -0.709972 0.352085 0.375293 0.323997 -0.635937 0.364184 -0.606179 0.360136 -0.566097 0.293754 0.289674 -0.615861 0.273627 0.321907 -0.601475 0.324068 0.280496 -0.00000 2.4373 2.6743 -4.3620 5.6674 -61.9518 -77.9794 -73.5384 10.2679 -2.7724 1.0188 9.2048 -6.8229 -2.3819 10.2679 -2.7724 1.0188 -34.5632 13.8277 -43.9871 31.9746 36.6473 -68.1582 12.5264 -9.4788 6.2785 4.9417 -1794.3122 -1015.1357 -509.2784 136.6110 80.6778 113.9102 29.2543 -65.7248 -3.6267 -471.4092 -372.6157 -279.4837 14.6147 -2.6234 11.7932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF38 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5599658 RMSD=3.102e-09 Dipole=0.2195365,1.0999784,-1.927062 Quadrupole=0.4685102,-0.1977153,-0.270795,9.1374627,-3.6220479,-2.0423937 PG=C01 [X(B1F3H16O8)] 0 -0.2007226353 -1.3021147654 0.0034411265 0 -1.3454215353 -2.0900227028 -0.0331366281 0 0.9734537753 -2.0372941954 -0.077104371 0 -0.2389848207 -0.3892483499 -1.1263743224 0 -0.1992215689 -0.5113507862 1.2618644278 0 0.6329839453 0.0818782572 1.4008111695 0 -1.067949583 0.0480169229 1.4460409778 0 1.8412742168 3.6998343113 -0.7176964448 0 -4.6487165516 -1.3268211905 0.2211584208 0 -2.250747028 0.8856152583 1.5738793612 0 -2.1453478756 1.5331677505 0.8441568268 0 1.8506466625 0.9641214661 1.4981663541 0 2.584887022 0.4658282769 1.0711840032 0 -3.0259186294 0.3300301642 1.3544894404 0 1.7340819396 1.7615175837 0.9519703071 0 1.408199857 2.8496519112 -0.5917001581 0 1.7259618545 2.255477037 -1.3020220158 0 -3.8699638913 -1.1618380186 0.7591845577 0 -3.1485297305 -1.6926867618 0.3874948733 0 3.4773614182 -0.5869428086 -0.0695735206 0 3.248336432 -0.2054539879 -0.9315516607 0 2.9420236088 -1.391443703 -0.0221532751 0 1.9864449426 0.6826209031 -2.2218045272 0 2.0836737745 0.5978161173 -3.1757101021 0 1.1877104123 0.1755297311 -1.9748481893 0 -1.4209179645 2.2082030196 -0.6861989486 0 -0.5586774588 2.6465870014 -0.5956158628 0 -1.2049430355 1.3634241934 -1.1049372024