Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF119 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0876,1.7613,-.944;1.4942,1.8237,.0032;1.6571,1.108,-1.5178;2.1885,1.0035,1.6765;-.2954,2.4737,2.7361;-.9348,1.8477,2.3694;-1.1601,.6448,-.6243;.1632,1.338,-.8252;-.1799,2.1882,3.6487;-1.9194,1.1358,-.9548;1.9714,1.9066,1.418;1.1562,2.1246,1.9368;-.8662,-2.8382,-2.2517;-1.448,-2.3884,-1.6279;-.9275,-3.7656,-2.0019;2.3955,.137,-2.3406;3.3322,.2237,-2.1306;2.1213,-.7441,-1.9653;1.5733,-2.12,-1.2285;.7275,-2.3839,-1.6523;1.3015,-1.7948,-.3635;-1.465,-.2307,.4897;-2.343,-1.2548,.1003;-.2624,-.7852,.9447;-2.0764,.465,1.562; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071910/Gau-30999.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071910/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF11 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 7H2O-BF3/ CONF119 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0327 1.0394 1.0236 1.4955 1.4715 0.9641 0.9669 0.9632 1.6935 1.5073 0.9627 1.4493 0.9906 0.9642 0.9625 1.7623 0.9638 0.9961 1.6542 0.9822 0.9632 1.404 1.4003 1.4169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 109.1806 105.9119 107.402 104.2888 104.7336 106.4574 114.3356 124.4006 113.9535 105.8784 104.1875 104.5354 104.0783 101.8485 102.5749 107.8467 103.583 105.3709 108.4547 102.2837 103.6058 111.0377 107.9555 112.0819 109.776 107.3475 108.6099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 5 16 13 1 1 1 5 16 13 2 3 8 12 18 20 2 3 8 12 18 20 11 16 7 11 19 19 11 16 7 11 19 19 19 13 5 7 4 5 19 13 5 7 4 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.3186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.8418 180.049 176.4379 175.1936 175.4634 184.8555 179.3233 183.1987 179.2241 176.5544 176.1471 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 3 3 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 23 24 25 23 24 25 18 21 18 21 20 21 20 21 123.615 -25.2058 -120.7329 90.4463 -42.2736 -151.557 72.6534 -36.6299 -37.8532 73.569 -151.7394 -40.3173 46.5105 -63.6985 156.5695 46.3605 -146.8368 -26.4585 93.1113 64.8764 -174.7453 -55.1755 -92.4857 14.6693 160.5998 -92.2452 85.8438 -22.316 -162.006 89.8341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 791.0844688534 25 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= 326 RedAO= T EigKep= 2.26D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 53 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00198 0.00215 0.00336 0.00397 0.00556 0.00665 0.01069 0.01321 0.01644 0.01819 0.02229 0.02391 0.02424 0.02780 0.03114 0.03417 0.03522 0.03963 0.04548 0.04563 0.04892 0.05060 0.05343 0.05953 0.06395 0.06581 0.07246 0.07425 0.08479 0.08570 0.08841 0.09889 0.10291 0.11266 0.11570 0.12032 0.12383 0.13120 0.13711 0.14449 0.15396 0.17013 0.18356 0.20084 0.25100 0.26367 0.27305 0.33324 0.36762 0.40979 0.42040 0.43103 0.44098 0.44896 0.46801 0.48900 0.51044 0.53018 0.54180 0.54637 0.54810 0.54822 0.54985 0.55266 0.55680 0.58415 1.50963 3.42115 -9.16679559e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.93987 1.93921 1.93086 2.90136 2.90505 1.82588 1.83861 1.82460 3.28072 2.89711 1.82240 2.72458 1.86947 1.83764 1.82460 3.46953 1.82524 1.87428 3.24919 1.85391 1.83507 2.69729 2.68195 2.69815 1.89823 1.86187 1.86792 1.83530 1.84988 1.94275 2.03029 2.10331 1.97710 1.88945 1.83927 1.83769 1.82895 1.67900 1.91982 1.93637 1.78569 1.84778 1.93676 1.75915 1.79625 1.94887 1.89202 1.96037 1.89630 1.87338 1.89126 3.15651 3.05392 3.14882 3.07456 3.03151 2.92630 3.20308 3.12525 3.21279 3.07488 3.03655 3.07304 2.06482 -0.45418 -2.20902 1.55516 -0.53957 -2.49270 1.46924 -0.48390 -0.62312 1.34050 -2.61409 -0.65047 0.75226 -1.23805 2.74821 0.75790 -2.54624 -0.45785 1.63135 1.21524 -2.97956 -0.89036 -1.79659 0.01416 2.62570 -1.84673 1.57589 -0.29289 -2.70350 1.71090 -0.00002 -0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00006 0.00004 -0.00034 0.00020 -0.00001 -0.00002 -0.00001 -0.00029 -0.00018 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00027 0.00001 0.00001 -0.00017 0.00001 -0.00001 0.00008 -0.00005 -0.00010 -0.00015 -0.00006 -0.00002 0.00000 -0.00033 0.00052 -0.00041 0.00005 -0.00002 0.00011 -0.00001 0.00003 -0.00002 0.00030 -0.00055 -0.00027 0.00025 -0.00008 0.00013 0.00018 -0.00004 -0.00003 0.00002 0.00000 -0.00004 0.00001 0.00004 0.00006 -0.00010 -0.00021 0.00002 -0.00020 -0.00015 0.00000 0.00005 -0.00019 -0.00003 0.00005 0.00008 -0.00089 -0.00010 -0.00105 -0.00026 -0.00027 -0.00035 -0.00038 -0.00046 0.00039 0.00031 0.00057 0.00048 0.00040 0.00027 0.00048 0.00034 0.00011 0.00006 0.00013 0.00088 0.00083 0.00089 -0.00007 0.00008 -0.00009 0.00006 -0.00030 -0.00036 -0.00057 -0.00062 -0.00007 -0.00004 -0.00002 0.00035 0.00027 -0.00001 0.00000 0.00000 0.00014 0.00011 0.00000 0.00008 -0.00001 -0.00001 -0.00000 0.00008 -0.00000 -0.00000 -0.00005 0.00001 0.00001 -0.00004 -0.00004 -0.00002 0.00005 -0.00010 0.00004 -0.00000 -0.00011 0.00001 -0.00004 -0.00005 -0.00004 0.00007 0.00005 -0.00002 0.00001 -0.00018 -0.00032 0.00005 -0.00020 0.00008 -0.00011 -0.00013 0.00003 -0.00003 0.00000 -0.00003 -0.00000 0.00003 0.00003 -0.00005 0.00002 0.00002 0.00007 0.00017 0.00023 -0.00017 -0.00010 0.00019 0.00008 0.00006 -0.00000 -0.00014 0.00004 -0.00016 0.00002 0.00020 0.00014 0.00021 0.00016 -0.00016 -0.00014 -0.00012 -0.00010 -0.00017 -0.00027 -0.00025 -0.00035 -0.00003 -0.00004 -0.00003 0.00019 0.00017 0.00019 -0.00011 -0.00019 -0.00002 -0.00010 -0.00010 -0.00007 -0.00007 -0.00004 0.00000 -0.00010 0.00002 0.00000 0.00047 -0.00001 -0.00001 -0.00001 -0.00015 -0.00007 0.00001 0.00009 0.00001 -0.00000 0.00001 -0.00018 0.00000 0.00000 -0.00022 0.00002 -0.00000 0.00004 -0.00009 -0.00012 -0.00009 -0.00016 0.00002 0.00000 -0.00044 0.00053 -0.00046 0.00000 -0.00006 0.00018 0.00004 0.00001 -0.00001 0.00011 -0.00088 -0.00022 0.00004 -0.00001 0.00001 0.00005 -0.00001 -0.00006 0.00003 -0.00003 -0.00004 0.00004 0.00007 0.00002 -0.00008 -0.00018 0.00008 -0.00003 0.00008 -0.00017 -0.00005 -0.00000 0.00004 0.00011 0.00008 -0.00103 -0.00006 -0.00120 -0.00024 -0.00008 -0.00021 -0.00017 -0.00030 0.00023 0.00016 0.00045 0.00039 0.00023 -0.00000 0.00023 -0.00001 0.00008 0.00002 0.00010 0.00107 0.00100 0.00108 -0.00019 -0.00012 -0.00011 -0.00004 -0.00040 -0.00043 -0.00064 -0.00066 1.93987 1.93911 1.93088 2.90136 2.90553 1.82587 1.83860 1.82459 3.28057 2.89705 1.82240 2.72467 1.86948 1.83763 1.82461 3.46935 1.82524 1.87428 3.24897 1.85393 1.83507 2.69733 2.68186 2.69803 1.89814 1.86171 1.86794 1.83530 1.84943 1.94328 2.02983 2.10332 1.97704 1.88963 1.83931 1.83771 1.82894 1.67911 1.91894 1.93615 1.78573 1.84777 1.93678 1.75920 1.79624 1.94881 1.89205 1.96034 1.89626 1.87342 1.89133 3.15652 3.05384 3.14864 3.07464 3.03148 2.92638 3.20290 3.12520 3.21279 3.07493 3.03666 3.07312 2.06380 -0.45424 -2.21023 1.55492 -0.53964 -2.49291 1.46907 -0.48420 -0.62289 1.34066 -2.61364 -0.65009 0.75250 -1.23805 2.74844 0.75789 -2.54616 -0.45783 1.63145 1.21631 -2.97856 -0.88928 -1.79678 0.01405 2.62560 -1.84676 1.57549 -0.29332 -2.70415 1.71023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000010 0.001595 0.000468 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.412558e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0265 1.0262 1.0218 1.5353 1.5373 0.9662 0.973 0.9655 1.7361 1.5331 0.9644 1.4418 0.9893 0.9724 0.9655 1.836 0.9659 0.9918 1.7194 0.981 0.9711 1.4273 1.4192 1.4278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 108.7607 106.6775 107.0239 105.1547 105.9901 111.3113 116.327 120.511 113.2796 108.2574 105.3826 105.2921 104.7911 96.1996 109.9976 110.9458 102.3127 105.8699 110.9683 100.7919 102.9178 111.662 108.4047 112.3212 108.6497 107.3368 108.3613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 5 16 13 1 1 1 5 16 2 3 8 12 18 20 2 3 8 12 18 11 16 7 11 19 19 11 16 7 11 19 19 13 5 7 4 5 19 13 5 7 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.8546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.9767 180.4141 176.1591 173.693 167.6649 183.5227 179.0639 184.0795 176.1778 173.9816 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 3 3 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 23 24 25 23 24 25 18 21 18 21 20 21 20 118.3057 -26.0223 -126.5678 89.1042 -30.9149 -142.8213 84.181 -27.7253 -35.7021 76.8048 -149.7763 -37.2694 43.1015 -70.9348 157.4609 43.4246 -145.8888 -26.2329 93.4694 69.6281 -170.716 -51.0137 -102.9371 0.8114 150.4418 -105.8096 90.2919 -16.7814 -154.8993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0241705250 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0875,1.7613,-.944;1.4942,1.8237,.0032;1.6571,1.108,-1.5178;2.1885,1.0035,1.6765;-.2955,2.4737,2.7361;-.9348,1.8477,2.3694;-1.1601,.6448,-.6243;.1632,1.338,-.8252;-.1799,2.1882,3.6487;-1.9194,1.1358,-.9548;1.9714,1.9066,1.418;1.1562,2.1246,1.9368;-.8662,-2.8382,-2.2517;-1.4479,-2.3884,-1.6279;-.9275,-3.7656,-2.0019;2.3955,.137,-2.3406;3.3322,.2237,-2.1306;2.1213,-.7441,-1.9654;1.5733,-2.12,-1.2284;.7275,-2.3839,-1.6523;1.3015,-1.7948,-.3635;-1.465,-.2307,.4897;-2.343,-1.2548,.1003;-.2623,-.7852,.9447;-2.0764,.465,1.562; 0.000000 1.032694 0.000000 1.039380 1.688806 0.000000 2.941689 1.988670 3.239940 0.000000 3.995440 3.330835 4.875772 3.074723 0.000000 3.882781 3.391127 4.730243 3.308687 0.966947 0.000000 2.529927 2.971352 2.991523 4.078654 3.922337 3.234211 0.000000 1.023581 1.641271 1.662646 3.236108 3.765993 3.416221 1.507288 0.000000 4.783534 4.028144 5.588797 3.301894 0.963170 1.523944 4.647772 4.566883 0.000000 3.071308 3.611605 3.620595 4.880150 4.248497 3.539285 0.962722 2.096352 5.032464 0.000000 2.526196 1.495471 3.058714 0.964082 2.682856 3.058531 3.945843 2.936850 3.111879 4.621998 0.000000 2.904485 1.985921 3.635774 1.545997 1.693526 2.153128 3.756918 3.038667 2.172544 4.335718 0.990594 0.000000 5.165451 5.691134 4.741094 6.286557 7.308837 6.581524 3.855579 4.531578 7.781415 4.310812 6.635649 6.801672 0.000000 4.910837 5.390627 4.677431 5.970641 6.634223 5.846962 3.207874 4.138433 7.099076 3.618745 6.278319 6.313199 0.964202 0.000000 5.977130 6.412936 5.537760 6.781259 7.859857 7.114666 4.626415 5.349932 8.242426 5.109222 7.230088 7.385829 0.962455 1.519037 0.000000 2.509889 3.024985 1.471472 4.114754 6.202780 6.016786 3.980694 2.953396 6.834681 4.640753 4.175964 4.876776 4.415735 4.653822 5.136896 0.000000 2.968230 3.238946 1.990865 4.050952 6.473532 6.410470 4.756756 3.603967 7.042353 5.458339 4.156467 4.989181 5.197784 5.470465 5.837523 0.963844 0.000000 2.896270 3.295693 1.961125 4.040047 6.188547 5.903128 3.807180 3.077239 6.738842 4.569683 4.300665 4.938379 3.659588 3.944266 4.292581 0.996137 1.558934 0.000000 3.921815 4.132246 3.242005 4.309717 6.349100 5.914148 3.934437 3.756156 6.739520 4.782582 4.834824 5.311224 2.741156 3.059298 3.091962 2.647050 3.066052 1.654224 0.000000 4.220576 4.586052 3.616000 4.968904 6.625685 6.069854 3.713775 3.854222 7.058902 4.458701 5.420537 5.778546 1.762261 2.175549 2.184129 3.100159 3.716593 2.174788 0.982156 0.000000 3.609503 3.642148 3.144107 3.574818 5.511599 5.073234 3.475479 3.365081 5.844433 4.394539 4.162113 4.546914 3.058236 3.083918 3.396603 2.972851 3.364668 2.083777 0.963178 1.528860 0.000000 3.541026 3.635143 3.945825 4.034823 3.705077 2.852045 1.449286 2.615476 4.181148 2.039657 4.151968 3.809489 3.830480 3.023332 4.358111 4.801001 5.485030 4.376337 3.968925 3.745812 3.290582 0.000000 4.685684 4.920442 4.919496 5.302711 5.004131 4.093607 2.352168 3.722905 5.396737 2.647160 5.508632 5.199758 3.196775 2.252302 3.567518 5.508948 6.274587 4.945431 4.225016 3.711296 3.713320 1.404036 0.000000 3.445863 3.283042 3.651375 3.121155 3.718882 3.068215 2.304904 2.796734 4.019894 3.169222 3.529795 3.385748 3.846619 3.254951 4.243643 4.325310 4.836974 3.761926 3.142266 3.206244 2.275185 1.400314 2.294042 0.000000 4.239250 4.126240 4.882389 4.300329 2.930083 1.966572 2.377371 3.387715 3.304694 2.609353 4.299351 3.653076 5.188355 4.325771 5.649737 5.944440 6.553367 5.614690 5.271483 5.129232 4.497164 1.416877 2.272701 2.287958 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5273,1.8584,1.1735;1.2069,1.9885,.4069;-.3769,2.2957,.9062;1.7468,1.8707,-1.5034;3.7,-.1288,-.2224;3.0407,-.822,-.0812;.1062,-.6346,1.2656;.3709,.8491,1.2417;4.1272,-.3723,-1.0506;.2753,-1.054,2.1155;2.2233,2.0623,-.6875;2.7957,1.2671,-.5413;-3.5303,-1.1499,.0929;-2.7352,-1.6829,.2086;-4.0118,-1.5972,-.6103;-1.6927,2.8407,.5362;-1.5466,3.6542,.0402;-2.0391,2.1847,-.1286;-2.4666,1.012,-1.2142;-2.8943,.276,-.7244;-1.6122,.648,-1.4696;.2824,-1.5162,.1289;-.6602,-2.5566,.1471;.1256,-.7551,-1.0361;1.5682,-2.1112,.1106; 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0.7355394 0.5775087 0.3803061 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 2.11D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 3.03866960e-01 1.31681105e+00 -1.13092523e+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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000774618 0.000983674 -0.000165177 -0.000793068 0.000090575 -0.002503912 -0.001620770 0.002091245 0.001481174 0.001721342 -0.002346813 0.000748881 0.000935992 0.002584438 -0.000157565 -0.003866200 -0.003723313 -0.002921759 0.000433847 0.001718480 -0.002239577 0.000203120 -0.000353542 -0.000054266 0.000367383 -0.000024397 0.003406295 -0.001623249 0.000012843 0.000359691 0.001379704 0.001275445 0.000986788 -0.000617644 0.000588993 0.000501222 0.001337475 0.001002590 -0.002510842 -0.003044917 0.003701733 0.003752492 -0.000498951 -0.004064492 -0.000022934 0.000456583 -0.000781424 -0.001864747 0.002802215 0.000300415 -0.000550621 0.000063165 -0.000159956 -0.000306461 0.002476054 -0.001411372 -0.001291385 -0.001615216 -0.000627076 -0.000865703 -0.002000949 0.001802882 0.004789485 0.001263072 0.005137425 -0.005155441 -0.005696247 -0.010181105 -0.004486762 0.009461632 -0.004568180 0.002024502 -0.002298990 0.006950932 0.007046622 0.010181105 0.002939019 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.072996083292 -860.072998759952 -0.000002676660 -860.072998765185 -0.000000005233 -860.072998790901 -0.000000025716 -860.072998791521 -0.000000000620 -860.072998791558 -0.000000000037 -860.072998792 6 8.572810810624e+02 -3.635017564410e+03 1.120081574008e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT25951.300S Tue Apr 25 15:43:05 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.771914 0.518074 0.553656 0.310565 -0.669063 0.336034 -0.851677 0.522885 0.322515 0.335195 -0.718305 0.452367 -0.649288 0.331284 0.319899 -0.763757 0.329270 0.447732 -0.692130 0.407354 0.305685 0.993545 -0.451491 -0.463783 -0.454651 -0.00000 -24.64811 -24.64785 -24.64600 -19.17277 -19.13606 -19.13450 -19.13382 -19.13088 -19.12657 -19.12176 -6.85909 -1.20155 -1.15904 -1.15666 -1.07785 -1.02935 -1.02567 -1.01934 -1.01523 -1.01184 -1.00399 -0.58152 -0.57404 -0.57320 -0.54897 -0.54248 -0.54093 -0.53802 -0.53224 -0.51922 -0.50494 -0.49809 -0.44688 -0.43111 -0.42829 -0.41770 -0.41736 -0.41405 -0.40721 -0.40007 -0.39747 -0.38798 -0.38124 -0.37329 -0.36480 -0.33824 -0.33592 -0.33058 -0.32880 -0.32718 -0.32167 -0.00583 0.01727 0.02411 0.03103 0.06000 0.06996 0.07763 0.09605 0.10463 0.11508 0.11546 0.13047 0.13389 0.14416 0.14628 0.14678 0.14838 0.15985 0.17099 0.17535 0.17675 0.17732 0.19115 0.19576 0.20489 0.20954 0.21509 0.21764 0.22621 0.23182 0.23489 0.24519 0.25208 0.25760 0.26247 0.26836 0.27678 0.27951 0.28550 0.28645 0.28882 0.29618 0.30864 0.31564 0.31769 0.32321 0.33502 0.33881 0.34593 0.35332 0.36294 0.37602 0.37974 0.39824 0.41230 0.44326 0.45244 0.46387 0.47638 0.49146 0.49731 0.50503 0.51791 0.52450 0.53680 0.54256 0.55260 0.57101 0.57306 0.58590 0.58683 0.59365 0.60610 0.62353 0.64819 0.66318 0.66487 0.67740 0.70655 0.76947 0.91197 0.93981 0.95693 0.96556 0.97008 0.97097 0.98679 0.99126 0.99887 1.00858 1.01441 1.03201 1.03887 1.05186 1.06960 1.07879 1.09244 1.09625 1.11464 1.11579 1.11952 1.14405 1.18095 1.20705 1.23304 1.23606 1.24552 1.26764 1.27662 1.30228 1.31174 1.32067 1.33033 1.34284 1.34709 1.36021 1.36420 1.37475 1.38242 1.38860 1.39470 1.40251 1.40382 1.43026 1.43650 1.44836 1.46576 1.47656 1.48714 1.50788 1.52156 1.52813 1.54962 1.57516 1.59036 1.60376 1.61428 1.62087 1.65301 1.65578 1.67539 1.68752 1.72158 1.74860 1.76429 1.78671 1.82189 1.85541 1.89274 1.93109 1.99609 2.00872 2.01715 2.03438 2.05215 2.07867 2.12118 2.13454 2.20659 2.22461 2.24897 2.27354 2.28408 2.29253 2.35329 2.36781 2.37995 2.39119 2.42066 2.48122 2.57455 2.58496 2.61430 2.62797 2.63966 2.68805 2.70168 2.71466 2.73202 2.75129 2.77947 2.80647 2.82005 2.88502 3.07990 3.10023 3.10164 3.10414 3.11249 3.11436 3.14218 3.14304 3.15444 3.16353 3.16557 3.18261 3.22412 3.28336 3.29299 3.29415 3.31053 3.32138 3.32373 3.36350 3.51667 3.53529 3.65902 3.68619 3.69958 3.71261 3.73574 3.78040 3.80139 3.81056 3.82633 3.83932 3.85027 3.86259 3.86815 3.88667 3.89599 3.90200 3.90858 3.91328 3.92800 3.93710 3.94961 3.96087 4.09159 4.21213 4.23863 4.35791 4.64282 4.66193 4.95760 4.98288 4.99611 5.00106 5.02165 5.06911 5.14546 5.28559 5.36540 5.37771 5.38958 5.41005 5.44949 5.55875 5.63381 5.63772 5.65040 5.65853 5.68447 5.75022 5.76335 6.32074 6.32753 6.40695 6.41785 6.43091 6.45137 6.51107 6.63296 6.68122 14.54398 49.86021 49.87409 49.88383 49.89786 49.92434 49.93276 49.94949 66.82633 66.85349 66.86403 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.738174 0.521066 0.541752 0.311137 -0.686307 0.331705 -0.819293 0.520214 0.326189 0.339509 -0.716141 0.443344 -0.680950 0.334966 0.322560 -0.748215 0.329482 0.424291 -0.691574 0.389497 0.300398 0.978144 -0.453508 -0.457761 -0.422330 -0.00000 7.62524489e-01 1.14440470e+00 -8.91367437e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9381 2.9088 -2.2656 4.1654 -70.0964 -67.0748 -64.7691 3.0281 -5.3034 -5.5981 -2.7830 0.2387 2.5443 3.0281 -5.3034 -5.5981 -13.3653 55.6866 7.4278 -11.9807 -58.0351 -57.9142 25.3111 -14.4522 -23.0235 -1.8651 -1610.9433 -1120.6130 -282.6538 33.1426 -47.7770 -23.4501 -67.9004 -39.4576 -28.9097 -509.1447 -335.0494 -257.4430 66.5234 7.9121 15.3554 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0729988 7.505E-9 1.294E-5 4.3363738,-4.4699165,0.1335427,0.4222166,4.7219956,-0.0830596 C01 [X(B1F3H14O7)] 1.4629642 0.3344091 0.6584435 0.000036129 -0.000006319 -0.000003969 -0.000028612 -0.000001648 -0.000034149 -0.000018652 0.000010693 0.000015493 0.000001937 0.000007295 -0.000000222 0.000000618 0.000010497 0.000010988 0.000014489 0.000000743 -0.000004726 0.000008978 -0.000006949 -0.000024793 -0.000014073 0.000005850 0.000005903 0.000004468 0.000003078 -0.000002373 -0.000000217 0.000015100 0.000008855 0.000007315 -0.000012128 0.000014604 0.000007664 -0.000000638 -0.000005310 -0.000020622 0.000008855 0.000002307 0.000005429 -0.000000665 -0.000003391 0.000005354 -0.000001576 0.000007376 0.000022586 -0.000028068 -0.000021012 -0.000000959 0.000005553 -0.000006888 -0.000023581 -0.000005882 0.000012004 0.000008679 -0.000002188 -0.000002101 -0.000016421 -0.000007627 -0.000001432 0.000000508 0.000006648 0.000000412 -0.000001992 -0.000023758 0.000034383 0.000013400 0.000013940 0.000004994 -0.000015085 0.000006139 0.000000529 0.000002662 0.000003057 -0.000007481 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1033,1.8051,-.9795;1.4886,1.9032,-.033;1.7,1.1636,-1.5138;2.4085,1.2415,1.6805;-.3543,2.2836,2.7966;-.9409,1.6057,2.4186;-1.1218,.582,-.7103;.1923,1.3533,-.8798;-.2677,2.0508,3.7296;-1.9247,1.039,-.9871;1.98,2.065,1.4125;1.1604,2.1239,1.9633;-1.0746,-2.7492,-2.2054;-1.5341,-2.3264,-1.4599;-1.2551,-3.6922,-2.1034;2.4828,.125,-2.3334;3.4257,.162,-2.1274;2.1561,-.7321,-1.9559;1.4317,-2.0702,-1.1553;.6272,-2.3699,-1.6301;1.0689,-1.6354,-.3664;-1.3215,-.2832,.4256;-2.1126,-1.4222,.0877;-.0523,-.7299,.8772;-1.9745,.3829,1.5065; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF119 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1033,1.8051,-.9795;1.4886,1.9032,-.033;1.7,1.1636,-1.5138;2.4085,1.2415,1.6805;-.3543,2.2836,2.7966;-.9409,1.6057,2.4186;-1.1218,.582,-.7103;.1923,1.3533,-.8798;-.2677,2.0508,3.7296;-1.9247,1.039,-.9871;1.98,2.065,1.4125;1.1604,2.1239,1.9633;-1.0746,-2.7492,-2.2054;-1.5341,-2.3264,-1.4599;-1.2551,-3.6922,-2.1034;2.4828,.125,-2.3334;3.4257,.162,-2.1274;2.1561,-.7321,-1.9559;1.4317,-2.0702,-1.1553;.6272,-2.3699,-1.6301;1.0689,-1.6354,-.3664;-1.3215,-.2832,.4256;-2.1126,-1.4222,.0877;-.0523,-.7299,.8772;-1.9745,.3829,1.5065; Optimization 7H2O-BF3/ CONF119 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF119/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 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0265 1.0262 1.0218 1.5353 1.5373 0.9662 0.973 0.9655 1.7361 1.5331 0.9644 1.4418 0.9893 0.9724 0.9655 1.836 0.9659 0.9918 1.7194 0.981 0.9711 1.4273 1.4192 1.4278 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 108.7607 106.6775 107.0239 105.1547 105.9901 111.3113 116.327 120.511 113.2796 108.2574 105.3826 105.2921 104.7911 96.1996 109.9976 110.9458 102.3127 105.8699 110.9683 100.7919 102.9178 111.662 108.4047 112.3212 108.6497 107.3368 108.3613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 5 16 13 1 1 1 5 16 13 2 3 8 12 18 20 2 3 8 12 18 20 11 16 7 11 19 19 11 16 7 11 19 19 19 13 5 7 4 5 19 13 5 7 4 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.8546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.9767 180.4141 176.1591 173.693 167.6649 183.5227 179.0639 184.0795 176.1778 173.9816 176.0723 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 3 3 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 23 24 25 23 24 25 18 21 18 21 20 21 20 21 118.3057 -26.0223 -126.5678 89.1042 -30.9149 -142.8213 84.181 -27.7253 -35.7021 76.8048 -149.7763 -37.2694 43.1015 -70.9348 157.4609 43.4246 -145.8888 -26.2329 93.4694 69.6281 -170.716 -51.0137 -102.9371 0.8114 150.4418 -105.8096 90.2919 -16.7814 -154.8993 98.0273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00066 0.00078 0.00177 0.00202 0.00468 0.00479 0.00694 0.00733 0.00921 0.01027 0.01066 0.01166 0.01304 0.01346 0.01433 0.01517 0.01606 0.01693 0.01894 0.02016 0.02243 0.02356 0.02481 0.02742 0.02813 0.02939 0.03320 0.03410 0.03569 0.03833 0.04480 0.05448 0.05770 0.06359 0.06525 0.06955 0.07602 0.07977 0.08353 0.08814 0.09202 0.10689 0.12963 0.15743 0.17204 0.18233 0.21338 0.25139 0.27229 0.32011 0.35417 0.35957 0.36017 0.37489 0.39297 0.44001 0.44913 0.47476 0.48376 0.48890 0.49772 0.52389 0.52444 0.52597 0.52623 0.52721 1.35631 3.55848 Angle between quadratic step and forces= 73.36 degrees. 1 2 3 0.00112901 0.00000324 0.00000000 0.00000223 0.00000072 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.93987 1.93921 1.93086 2.90136 2.90505 1.82588 1.83861 1.82460 3.28072 2.89711 1.82240 2.72458 1.86947 1.83764 1.82460 3.46953 1.82524 1.87428 3.24919 1.85391 1.83507 2.69729 2.68195 2.69815 1.89823 1.86187 1.86792 1.83530 1.84988 1.94275 2.03029 2.10331 1.97710 1.88945 1.83927 1.83769 1.82895 1.67900 1.91982 1.93637 1.78569 1.84778 1.93676 1.75915 1.79625 1.94887 1.89202 1.96037 1.89630 1.87338 1.89126 3.15651 3.05392 3.14882 3.07456 3.03151 2.92630 3.20308 3.12525 3.21279 3.07488 3.03655 3.07304 2.06482 -0.45418 -2.20902 1.55516 -0.53957 -2.49270 1.46924 -0.48390 -0.62312 1.34050 -2.61409 -0.65047 0.75226 -1.23805 2.74821 0.75790 -2.54624 -0.45785 1.63135 1.21524 -2.97956 -0.89036 -1.79659 0.01416 2.62570 -1.84673 1.57589 -0.29289 -2.70350 1.71090 -0.00002 -0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 -0.00020 0.00029 0.00122 0.00096 -0.00002 -0.00001 -0.00000 0.00058 -0.00093 0.00003 0.00027 -0.00006 -0.00002 0.00001 -0.00033 -0.00001 0.00005 -0.00056 0.00006 0.00000 -0.00009 -0.00009 -0.00015 0.00012 -0.00015 0.00011 -0.00003 -0.00095 0.00000 -0.00178 -0.00057 -0.00027 0.00030 0.00031 -0.00001 -0.00002 -0.00051 -0.00265 -0.00023 -0.00050 0.00013 -0.00063 -0.00024 0.00003 -0.00012 0.00011 -0.00019 -0.00012 0.00016 0.00016 0.00002 0.00005 0.00015 -0.00003 0.00053 0.00063 -0.00005 -0.00018 -0.00017 0.00013 0.00006 0.00001 -0.00492 -0.00044 -0.00474 -0.00025 0.00029 0.00002 0.00041 0.00014 -0.00017 -0.00033 -0.00016 -0.00033 -0.00029 -0.00074 -0.00093 -0.00138 0.00053 0.00038 0.00054 0.00533 0.00518 0.00534 -0.00036 -0.00054 0.00021 0.00002 -0.00030 -0.00012 -0.00060 -0.00041 -0.00031 -0.00020 0.00029 0.00122 0.00096 -0.00002 -0.00001 -0.00000 0.00058 -0.00093 0.00003 0.00027 -0.00006 -0.00002 0.00001 -0.00033 -0.00001 0.00005 -0.00056 0.00006 0.00000 -0.00009 -0.00009 -0.00015 0.00012 -0.00015 0.00011 -0.00003 -0.00095 0.00000 -0.00178 -0.00057 -0.00028 0.00030 0.00031 -0.00001 -0.00002 -0.00051 -0.00265 -0.00023 -0.00050 0.00013 -0.00063 -0.00024 0.00003 -0.00012 0.00011 -0.00019 -0.00012 0.00016 0.00016 0.00002 0.00005 0.00015 -0.00003 0.00053 0.00063 -0.00005 -0.00018 -0.00017 0.00013 0.00006 0.00001 -0.00492 -0.00044 -0.00474 -0.00025 0.00029 0.00002 0.00041 0.00014 -0.00017 -0.00033 -0.00016 -0.00033 -0.00029 -0.00074 -0.00093 -0.00138 0.00053 0.00038 0.00054 0.00533 0.00518 0.00534 -0.00035 -0.00054 0.00021 0.00002 -0.00030 -0.00012 -0.00060 -0.00041 1.93956 1.93901 1.93115 2.90258 2.90601 1.82586 1.83860 1.82459 3.28130 2.89619 1.82243 2.72485 1.86941 1.83761 1.82461 3.46921 1.82523 1.87433 3.24862 1.85397 1.83507 2.69720 2.68186 2.69800 1.89836 1.86172 1.86803 1.83526 1.84892 1.94275 2.02851 2.10274 1.97683 1.88974 1.83958 1.83769 1.82893 1.67849 1.91717 1.93614 1.78519 1.84790 1.93613 1.75891 1.79629 1.94875 1.89213 1.96019 1.89618 1.87354 1.89142 3.15653 3.05397 3.14897 3.07452 3.03205 2.92694 3.20303 3.12508 3.21262 3.07501 3.03661 3.07305 2.05990 -0.45461 -2.21376 1.55491 -0.53927 -2.49268 1.46965 -0.48376 -0.62329 1.34016 -2.61425 -0.65080 0.75197 -1.23879 2.74729 0.75652 -2.54571 -0.45747 1.63189 1.22057 -2.97437 -0.88502 -1.79695 0.01362 2.62591 -1.84670 1.57559 -0.29301 -2.70410 1.71049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000010 0.005580 0.001130 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.651984e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 797.5956547187 25 25 25 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) -0.0247346882 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.026535 0.000000 1.026186 1.668660 0.000000 3.016032 2.054340 3.272855 0.000000 4.075746 3.398131 4.904443 3.156648 0.000000 3.970509 3.464264 4.757428 3.449018 0.972953 0.000000 2.553303 3.003040 2.991024 4.314340 3.972732 3.297018 0.000000 1.021767 1.643108 1.646518 3.388071 3.831437 3.496711 1.533087 0.000000 4.910713 4.154954 5.670282 3.466387 0.965534 1.539504 4.753865 4.684505 0.000000 3.123371 3.647920 3.664800 5.092469 4.281557 3.589951 0.964370 2.142836 5.100661 0.000000 2.560781 1.535331 3.074760 0.966217 2.722565 3.123294 4.040635 2.992851 3.228243 4.696542 0.000000 2.960514 2.035121 3.647408 1.554492 1.736084 2.211614 3.838473 3.100691 2.272588 4.404504 0.989280 0.000000 5.194956 5.738802 4.846283 6.569402 7.132147 6.353237 3.651644 4.493577 7.675579 4.069005 6.752481 6.791184 0.000000 4.925052 5.390959 4.758412 6.175418 6.384515 5.554799 3.031664 4.105730 6.906107 3.420798 6.315398 6.227688 0.972435 0.000000 6.086508 6.566811 5.714806 7.216696 7.780213 6.972409 4.497507 5.389698 8.245026 4.906963 7.481500 7.496661 0.965538 1.535350 0.000000 2.561035 3.072830 1.537288 4.166934 6.246992 6.041110 3.979467 2.977896 6.930631 4.698192 4.248301 4.919960 4.575141 4.786181 5.347460 0.000000 3.067731 3.342241 2.087529 4.086537 6.560061 6.466588 4.781638 3.664743 7.177238 5.540325 4.271058 5.070926 5.360363 5.589025 6.063425 0.965874 0.000000 2.915357 3.329888 1.999315 4.145152 6.163028 5.847483 3.744769 3.059969 6.778252 4.552791 4.381901 4.950634 3.816855 4.050398 4.518897 0.991826 1.562229 0.000000 3.893174 4.129292 3.264674 4.468022 6.145171 5.649270 3.708479 3.651332 6.613102 4.578252 4.898399 5.233573 2.800912 2.992395 3.278505 2.703955 3.146989 1.719395 0.000000 4.252099 4.642418 3.694565 5.212958 6.497231 5.886934 3.552295 3.822802 7.004977 4.306453 5.545783 5.778516 1.835998 2.168441 2.348538 3.187765 3.806442 2.264072 0.981046 0.000000 3.494888 3.579035 3.090207 3.776381 5.233468 4.722345 3.136010 3.156628 5.670304 4.061904 4.205711 4.423682 3.035889 2.906665 3.556434 2.994479 3.447611 2.127105 0.971076 1.526887 0.000000 3.494943 3.589867 3.870872 4.220413 3.625691 2.772124 1.441785 2.583319 4.180220 2.026769 4.169881 3.783969 3.614419 2.788371 4.245170 4.717073 5.408444 4.238735 3.643174 3.518173 2.858279 0.000000 4.679322 4.903191 4.877172 5.483800 4.915554 3.996715 2.373885 3.735187 5.359877 2.692183 5.537599 5.177365 2.845459 1.883447 3.269442 5.419657 6.171602 4.782748 3.811454 3.369813 3.220819 1.427342 0.000000 3.347971 3.183781 3.517503 3.253835 3.585669 2.936111 2.320569 2.736144 3.989397 3.179662 3.496972 3.285582 3.824169 3.194702 4.370951 4.179134 4.681803 3.592170 2.851254 3.072065 1.903579 1.419226 2.312377 0.000000 4.204232 4.083448 4.820140 4.469685 2.811080 1.842651 2.383493 3.366176 3.261436 2.578994 4.298456 3.614888 4.939451 4.041550 5.491423 5.888875 6.512772 5.504014 4.970491 4.917877 4.104180 1.427798 2.300105 2.308561 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7315,1.8358,1.1907;1.4649,1.8536,.4726;-.0726,2.3777,.8547;2.1888,1.8423,-1.4499;3.5773,-.7148,-.2262;2.7959,-1.287,-.1328;-.0881,-.5799,1.3;.4246,.8646,1.2724;4.0449,-1.0507,-1.0013;.0198,-1.0562,2.1316;2.5891,1.7984,-.5716;2.967,.8868,-.5024;-3.5406,-.9365,.1654;-2.7467,-1.498,.1686;-4.1705,-1.4034,-.3981;-1.3522,3.0763,.3671;-1.1398,3.8438,-.1794;-1.739,2.4027,-.2497;-2.2096,1.0833,-1.2467;-2.7903,.4627,-.7567;-1.3727,.5946,-1.3085;.0406,-1.4247,.1388;-1.061,-2.3242,.0169;.0813,-.5982,-1.0143;1.2313,-2.212,.1701; 0.7355394 0.5775087 0.3803061 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= 326 RedAO= T EigKep= 2.11D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072998791534 -860.072998792 1 8.572810834276e+02 -3.635017581399e+03 1.120081588631e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.52D+01 1.14D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.79D+00 1.57D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.03D-02 1.47D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 7.47D-05 7.99D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.37D-07 4.48D-05. 46 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.85D-10 1.93D-06. 6 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.64D-13 5.87D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.16D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 430 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.292 -0.624 95.751 -0.944 -2.090 87.709 89.167 -0.402 90.090 -0.800 -2.248 83.483 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5149.700S Tue Apr 25 15:53:54 2023 -24.64811 -24.64785 -24.64600 -19.17277 -19.13606 -19.13450 -19.13382 -19.13088 -19.12657 -19.12176 -6.85909 -1.20155 -1.15904 -1.15666 -1.07785 -1.02935 -1.02567 -1.01934 -1.01523 -1.01184 -1.00399 -0.58152 -0.57404 -0.57320 -0.54897 -0.54248 -0.54093 -0.53802 -0.53224 -0.51922 -0.50494 -0.49809 -0.44688 -0.43111 -0.42829 -0.41770 -0.41736 -0.41405 -0.40721 -0.40007 -0.39747 -0.38798 -0.38124 -0.37329 -0.36480 -0.33824 -0.33592 -0.33058 -0.32880 -0.32718 -0.32167 -0.00583 0.01727 0.02411 0.03103 0.06000 0.06996 0.07763 0.09605 0.10463 0.11508 0.11546 0.13047 0.13389 0.14416 0.14628 0.14678 0.14838 0.15985 0.17099 0.17535 0.17675 0.17732 0.19115 0.19576 0.20489 0.20954 0.21509 0.21764 0.22621 0.23182 0.23489 0.24519 0.25208 0.25760 0.26247 0.26836 0.27678 0.27951 0.28550 0.28645 0.28882 0.29618 0.30864 0.31564 0.31769 0.32321 0.33502 0.33881 0.34593 0.35332 0.36294 0.37602 0.37974 0.39824 0.41230 0.44326 0.45244 0.46387 0.47638 0.49146 0.49731 0.50503 0.51791 0.52450 0.53680 0.54256 0.55260 0.57101 0.57306 0.58590 0.58683 0.59365 0.60610 0.62353 0.64819 0.66318 0.66487 0.67740 0.70655 0.76947 0.91197 0.93981 0.95693 0.96556 0.97008 0.97097 0.98679 0.99126 0.99887 1.00858 1.01441 1.03201 1.03887 1.05186 1.06960 1.07879 1.09244 1.09625 1.11464 1.11579 1.11952 1.14405 1.18095 1.20705 1.23304 1.23606 1.24552 1.26764 1.27662 1.30228 1.31174 1.32067 1.33033 1.34284 1.34709 1.36021 1.36420 1.37475 1.38242 1.38860 1.39470 1.40251 1.40382 1.43026 1.43650 1.44836 1.46576 1.47656 1.48714 1.50788 1.52156 1.52813 1.54962 1.57516 1.59036 1.60376 1.61428 1.62087 1.65301 1.65578 1.67539 1.68752 1.72158 1.74860 1.76429 1.78671 1.82189 1.85541 1.89274 1.93109 1.99609 2.00872 2.01715 2.03438 2.05215 2.07867 2.12118 2.13454 2.20659 2.22461 2.24897 2.27354 2.28408 2.29253 2.35329 2.36781 2.37995 2.39119 2.42066 2.48122 2.57455 2.58496 2.61430 2.62797 2.63966 2.68805 2.70168 2.71466 2.73202 2.75129 2.77947 2.80647 2.82005 2.88502 3.07990 3.10023 3.10164 3.10414 3.11249 3.11436 3.14218 3.14304 3.15444 3.16353 3.16557 3.18261 3.22412 3.28336 3.29299 3.29415 3.31053 3.32138 3.32373 3.36350 3.51667 3.53529 3.65902 3.68619 3.69958 3.71261 3.73574 3.78040 3.80139 3.81056 3.82633 3.83932 3.85027 3.86259 3.86815 3.88667 3.89599 3.90200 3.90858 3.91328 3.92800 3.93710 3.94961 3.96087 4.09159 4.21213 4.23863 4.35791 4.64282 4.66193 4.95760 4.98288 4.99611 5.00106 5.02165 5.06911 5.14546 5.28559 5.36540 5.37771 5.38958 5.41005 5.44949 5.55875 5.63381 5.63772 5.65040 5.65853 5.68447 5.75022 5.76335 6.32074 6.32753 6.40695 6.41785 6.43091 6.45137 6.51107 6.63296 6.68121 14.54398 49.86021 49.87409 49.88383 49.89786 49.92434 49.93276 49.94949 66.82633 66.85349 66.86403 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.738174 0.521066 0.541752 0.311137 -0.686307 0.331705 -0.819293 0.520214 0.326189 0.339510 -0.716141 0.443344 -0.680950 0.334966 0.322560 -0.748215 0.329482 0.424291 -0.691574 0.389497 0.300398 0.978144 -0.453508 -0.457761 -0.422330 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.844859 -0.028414 -0.479783 0.038340 -0.023424 0.005557 -0.001679 0.978144 -0.453508 -0.457761 -0.422330 0.00000 7.62524699e-01 1.14440488e+00 -8.91367465e-01 9.52922190e+01 -6.24411572e-01 9.57510314e+01 -9.43937657e-01 -2.09000237e+00 8.77087155e+01 -10.9512 -0.0009 -0.0004 0.0009 5.3073 8.2279 20.1183 32.5008 35.2662 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6815 31.4458 35.1758 41.0342 59.2754 69.1109 74.0961 85.4399 111.2073 126.5705 150.1538 165.6002 182.0020 214.4508 223.8687 225.9184 239.3375 252.9450 256.2913 300.9406 305.2131 307.2114 327.3491 335.7197 363.5502 374.7403 376.6901 428.0664 471.3674 488.7160 493.9741 498.3405 506.0573 515.3002 548.7339 584.1055 699.3939 742.8867 787.5713 807.0895 885.0827 924.1904 929.9117 951.7371 989.6134 1026.6632 1134.7743 1347.9885 1599.6261 1607.5559 1610.4555 1629.8038 1658.2701 1719.3382 1745.2213 2550.7684 2605.7668 2801.9641 3256.7092 3316.2646 3486.2258 3659.3202 3672.2497 3716.9650 3816.8494 3819.5430 3828.0812 3831.1381 3832.0634 6.1785 5.0979 6.2976 6.9410 8.1722 5.3194 9.5375 6.3429 5.4517 5.7549 7.6206 7.8277 4.8756 1.3819 4.6122 1.1844 3.7361 3.9485 1.1600 4.9288 3.5634 1.1171 1.2115 1.2098 4.1308 8.5983 1.1422 1.0927 1.2159 2.0917 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1033,1.8051,-.9795;1.4886,1.9032,-.033;1.7,1.1636,-1.5138;2.4085,1.2415,1.6805;-.3543,2.2836,2.7966;-.9409,1.6057,2.4186;-1.1218,.582,-.7103;.1923,1.3533,-.8798;-.2677,2.0508,3.7296;-1.9247,1.039,-.9871;1.98,2.065,1.4125;1.1604,2.1239,1.9633;-1.0746,-2.7492,-2.2054;-1.5341,-2.3264,-1.4599;-1.2551,-3.6922,-2.1034;2.4828,.125,-2.3334;3.4257,.162,-2.1274;2.1561,-.7321,-1.9559;1.4317,-2.0702,-1.1553;.6272,-2.3699,-1.6301;1.0689,-1.6354,-.3664;-1.3215,-.2832,.4256;-2.1126,-1.4222,.0877;-.0523,-.7299,.8772;-1.9745,.3829,1.5065; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1033,1.8051,-.9795;1.4886,1.9032,-.033;1.7,1.1636,-1.5138;2.4085,1.2415,1.6805;-.3543,2.2836,2.7966;-.9409,1.6057,2.4186;-1.1218,.582,-.7103;.1923,1.3533,-.8798;-.2677,2.0508,3.7296;-1.9247,1.039,-.9871;1.98,2.065,1.4125;1.1604,2.1239,1.9633;-1.0746,-2.7492,-2.2054;-1.5341,-2.3264,-1.4599;-1.2551,-3.6922,-2.1034;2.4828,.125,-2.3334;3.4257,.162,-2.1274;2.1561,-.7321,-1.9559;1.4317,-2.0702,-1.1553;.6272,-2.3699,-1.6301;1.0689,-1.6354,-.3664;-1.3215,-.2832,.4256;-2.1126,-1.4222,.0877;-.0523,-.7299,.8772;-1.9745,.3829,1.5065; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF119 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 797.5956547187 25 25 25 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) -0.0247346882 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026535 0.000000 1.026186 1.668660 0.000000 3.016032 2.054340 3.272855 0.000000 4.075746 3.398131 4.904443 3.156648 0.000000 3.970509 3.464264 4.757428 3.449018 0.972953 0.000000 2.553303 3.003040 2.991024 4.314340 3.972732 3.297018 0.000000 1.021767 1.643108 1.646518 3.388071 3.831437 3.496711 1.533087 0.000000 4.910713 4.154954 5.670282 3.466387 0.965534 1.539504 4.753865 4.684505 0.000000 3.123371 3.647920 3.664800 5.092469 4.281557 3.589951 0.964370 2.142836 5.100661 0.000000 2.560781 1.535331 3.074760 0.966217 2.722565 3.123294 4.040635 2.992851 3.228243 4.696542 0.000000 2.960514 2.035121 3.647408 1.554492 1.736084 2.211614 3.838473 3.100691 2.272588 4.404504 0.989280 0.000000 5.194956 5.738802 4.846283 6.569402 7.132147 6.353237 3.651644 4.493577 7.675579 4.069005 6.752481 6.791184 0.000000 4.925052 5.390959 4.758412 6.175418 6.384515 5.554799 3.031664 4.105730 6.906107 3.420798 6.315398 6.227688 0.972435 0.000000 6.086508 6.566811 5.714806 7.216696 7.780213 6.972409 4.497507 5.389698 8.245026 4.906963 7.481500 7.496661 0.965538 1.535350 0.000000 2.561035 3.072830 1.537288 4.166934 6.246992 6.041110 3.979467 2.977896 6.930631 4.698192 4.248301 4.919960 4.575141 4.786181 5.347460 0.000000 3.067731 3.342241 2.087529 4.086537 6.560061 6.466588 4.781638 3.664743 7.177238 5.540325 4.271058 5.070926 5.360363 5.589025 6.063425 0.965874 0.000000 2.915357 3.329888 1.999315 4.145152 6.163028 5.847483 3.744769 3.059969 6.778252 4.552791 4.381901 4.950634 3.816855 4.050398 4.518897 0.991826 1.562229 0.000000 3.893174 4.129292 3.264674 4.468022 6.145171 5.649270 3.708479 3.651332 6.613102 4.578252 4.898399 5.233573 2.800912 2.992395 3.278505 2.703955 3.146989 1.719395 0.000000 4.252099 4.642418 3.694565 5.212958 6.497231 5.886934 3.552295 3.822802 7.004977 4.306453 5.545783 5.778516 1.835998 2.168441 2.348538 3.187765 3.806442 2.264072 0.981046 0.000000 3.494888 3.579035 3.090207 3.776381 5.233468 4.722345 3.136010 3.156628 5.670304 4.061904 4.205711 4.423682 3.035889 2.906665 3.556434 2.994479 3.447611 2.127105 0.971076 1.526887 0.000000 3.494943 3.589867 3.870872 4.220413 3.625691 2.772124 1.441785 2.583319 4.180220 2.026769 4.169881 3.783969 3.614419 2.788371 4.245170 4.717073 5.408444 4.238735 3.643174 3.518173 2.858279 0.000000 4.679322 4.903191 4.877172 5.483800 4.915554 3.996715 2.373885 3.735187 5.359877 2.692183 5.537599 5.177365 2.845459 1.883447 3.269442 5.419657 6.171602 4.782748 3.811454 3.369813 3.220819 1.427342 0.000000 3.347971 3.183781 3.517503 3.253835 3.585669 2.936111 2.320569 2.736144 3.989397 3.179662 3.496972 3.285582 3.824169 3.194702 4.370951 4.179134 4.681803 3.592170 2.851254 3.072065 1.903579 1.419226 2.312377 0.000000 4.204232 4.083448 4.820140 4.469685 2.811080 1.842651 2.383493 3.366176 3.261436 2.578994 4.298456 3.614888 4.939451 4.041550 5.491423 5.888875 6.512772 5.504014 4.970491 4.917877 4.104180 1.427798 2.300105 2.308561 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7315,1.8358,1.1907;1.4649,1.8536,.4726;-.0726,2.3777,.8547;2.1888,1.8423,-1.4499;3.5773,-.7148,-.2262;2.7959,-1.287,-.1328;-.0881,-.5799,1.3;.4246,.8646,1.2724;4.0449,-1.0507,-1.0013;.0198,-1.0562,2.1316;2.5891,1.7984,-.5716;2.967,.8868,-.5024;-3.5406,-.9365,.1654;-2.7467,-1.498,.1686;-4.1705,-1.4034,-.3981;-1.3522,3.0763,.3671;-1.1398,3.8438,-.1794;-1.739,2.4027,-.2497;-2.2096,1.0833,-1.2467;-2.7903,.4627,-.7567;-1.3727,.5946,-1.3085;.0406,-1.4247,.1388;-1.061,-2.3242,.0169;.0813,-.5982,-1.0143;1.2313,-2.212,.1701; 0.7355394 0.5775087 0.3803061 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= 326 RedAO= T EigKep= 2.11D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072998791534 -860.072998792 1 8.572810798806e+02 -3.635017579712e+03 1.120081590492e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT84.900S Tue Apr 25 15:54:07 2023 -24.64811 -24.64785 -24.64600 -19.17277 -19.13606 -19.13450 -19.13382 -19.13088 -19.12656 -19.12176 -6.85909 -1.20155 -1.15904 -1.15666 -1.07785 -1.02935 -1.02567 -1.01934 -1.01523 -1.01184 -1.00399 -0.58152 -0.57404 -0.57320 -0.54897 -0.54248 -0.54093 -0.53802 -0.53224 -0.51922 -0.50494 -0.49809 -0.44688 -0.43111 -0.42829 -0.41770 -0.41736 -0.41405 -0.40721 -0.40007 -0.39747 -0.38798 -0.38124 -0.37329 -0.36480 -0.33824 -0.33592 -0.33058 -0.32880 -0.32718 -0.32167 -0.00583 0.01727 0.02411 0.03103 0.06000 0.06996 0.07763 0.09605 0.10463 0.11508 0.11546 0.13047 0.13389 0.14416 0.14628 0.14678 0.14838 0.15985 0.17099 0.17535 0.17675 0.17732 0.19115 0.19576 0.20489 0.20954 0.21509 0.21764 0.22621 0.23182 0.23489 0.24519 0.25208 0.25760 0.26247 0.26836 0.27678 0.27951 0.28550 0.28645 0.28882 0.29618 0.30864 0.31564 0.31769 0.32321 0.33502 0.33881 0.34593 0.35332 0.36294 0.37602 0.37974 0.39824 0.41230 0.44326 0.45244 0.46387 0.47638 0.49146 0.49731 0.50503 0.51791 0.52450 0.53680 0.54256 0.55260 0.57101 0.57306 0.58590 0.58683 0.59365 0.60610 0.62353 0.64819 0.66318 0.66487 0.67740 0.70655 0.76947 0.91197 0.93981 0.95693 0.96556 0.97008 0.97097 0.98679 0.99126 0.99887 1.00858 1.01441 1.03201 1.03887 1.05186 1.06960 1.07879 1.09244 1.09625 1.11464 1.11579 1.11952 1.14405 1.18095 1.20705 1.23304 1.23606 1.24552 1.26764 1.27662 1.30228 1.31174 1.32067 1.33033 1.34284 1.34709 1.36021 1.36420 1.37475 1.38242 1.38860 1.39470 1.40251 1.40382 1.43026 1.43650 1.44836 1.46576 1.47656 1.48714 1.50788 1.52156 1.52813 1.54962 1.57516 1.59036 1.60376 1.61428 1.62087 1.65301 1.65578 1.67539 1.68752 1.72158 1.74860 1.76429 1.78671 1.82189 1.85541 1.89274 1.93109 1.99609 2.00872 2.01715 2.03438 2.05215 2.07867 2.12118 2.13454 2.20659 2.22461 2.24897 2.27354 2.28408 2.29253 2.35329 2.36781 2.37995 2.39119 2.42066 2.48122 2.57455 2.58496 2.61430 2.62797 2.63966 2.68805 2.70168 2.71466 2.73202 2.75129 2.77947 2.80647 2.82005 2.88502 3.07990 3.10023 3.10164 3.10414 3.11249 3.11436 3.14218 3.14304 3.15444 3.16353 3.16557 3.18261 3.22412 3.28336 3.29299 3.29415 3.31053 3.32138 3.32373 3.36350 3.51667 3.53529 3.65902 3.68619 3.69958 3.71261 3.73574 3.78040 3.80139 3.81056 3.82633 3.83932 3.85027 3.86259 3.86815 3.88667 3.89599 3.90200 3.90858 3.91328 3.92800 3.93710 3.94961 3.96087 4.09159 4.21213 4.23863 4.35791 4.64282 4.66193 4.95760 4.98288 4.99611 5.00106 5.02165 5.06911 5.14546 5.28559 5.36540 5.37771 5.38958 5.41005 5.44949 5.55875 5.63381 5.63772 5.65040 5.65853 5.68447 5.75022 5.76335 6.32074 6.32753 6.40695 6.41785 6.43091 6.45137 6.51107 6.63296 6.68122 14.54398 49.86021 49.87409 49.88383 49.89786 49.92434 49.93276 49.94949 66.82633 66.85349 66.86403 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.738174 0.521066 0.541752 0.311137 -0.686307 0.331705 -0.819293 0.520214 0.326189 0.339509 -0.716141 0.443344 -0.680950 0.334966 0.322560 -0.748215 0.329482 0.424291 -0.691574 0.389497 0.300398 0.978143 -0.453508 -0.457761 -0.422330 -0.00000 1.9381 2.9088 -2.2656 4.1654 -70.0964 -67.0748 -64.7691 3.0281 -5.3034 -5.5981 -2.7830 0.2387 2.5443 3.0281 -5.3034 -5.5981 -13.3653 55.6866 7.4278 -11.9807 -58.0351 -57.9142 25.3111 -14.4522 -23.0235 -1.8651 -1610.9433 -1120.6130 -282.6538 33.1426 -47.7770 -23.4501 -67.9004 -39.4576 -28.9097 -509.1447 -335.0494 -257.4430 66.5234 7.9121 15.3554 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF119water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0729988 RMSD=1.437e-09 Dipole=1.462964,0.334409,0.6584434 Quadrupole=4.336374,-4.469918,0.1335441,0.4222172,4.7219963,-0.083059 PG=C01 [X(B1F3H14O7)] 0 1.1032837189 1.805104812 -0.979452692 0 1.4885560639 1.9032459455 -0.0330347745 0 1.6999621436 1.1636250993 -1.5138093376 0 2.4084701401 1.2414960278 1.6804873581 0 -0.3542714755 2.2836466582 2.7965550092 0 -0.9409081049 1.6057002291 2.4185555997 0 -1.1217977897 0.5820257206 -0.7102937084 0 0.1922860368 1.3532637673 -0.8797978621 0 -0.2677348507 2.0507935728 3.7295861934 0 -1.9246537826 1.0389567838 -0.9871443834 0 1.9800206964 2.0650141135 1.4124877386 0 1.1603736019 2.1239497815 1.9632878006 0 -1.0745710135 -2.7491967563 -2.2053628992 0 -1.5340881152 -2.3264314919 -1.4598810809 0 -1.2550752235 -3.6922134499 -2.1033794933 0 2.482758685 0.124986942 -2.3333919123 0 3.4256784947 0.1620168571 -2.1273726163 0 2.1561265818 -0.7320788823 -1.955941243 0 1.431720128 -2.0702013678 -1.1553268313 0 0.6272227888 -2.3698591283 -1.6301330162 0 1.0689136662 -1.6354304688 -0.3664450222 0 -1.321466468 -0.2832060613 0.4255984306 0 -2.1125860078 -1.4221834796 0.0877135279 0 -0.0523238586 -0.7299471115 0.8771542546 0 -1.9745286305 0.3829262676 1.5065171704 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1033,1.8051,-.9795;1.4886,1.9032,-.033;1.7,1.1636,-1.5138;2.4085,1.2415,1.6805;-.3543,2.2836,2.7966;-.9409,1.6057,2.4186;-1.1218,.582,-.7103;.1923,1.3533,-.8798;-.2677,2.0508,3.7296;-1.9247,1.039,-.9871;1.98,2.065,1.4125;1.1604,2.1239,1.9633;-1.0746,-2.7492,-2.2054;-1.5341,-2.3264,-1.4599;-1.2551,-3.6922,-2.1034;2.4828,.125,-2.3334;3.4257,.162,-2.1274;2.1561,-.7321,-1.9559;1.4317,-2.0702,-1.1553;.6272,-2.3699,-1.6301;1.0689,-1.6354,-.3664;-1.3215,-.2832,.4256;-2.1126,-1.4222,.0877;-.0523,-.7299,.8772;-1.9745,.3829,1.5065; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 7H2O-BF3/ CONF119 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 797.5956547187 25 25 25 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) -0.0247346882 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026535 0.000000 1.026186 1.668660 0.000000 3.016032 2.054340 3.272855 0.000000 4.075746 3.398131 4.904443 3.156648 0.000000 3.970509 3.464264 4.757428 3.449018 0.972953 0.000000 2.553303 3.003040 2.991024 4.314340 3.972732 3.297018 0.000000 1.021767 1.643108 1.646518 3.388071 3.831437 3.496711 1.533087 0.000000 4.910713 4.154954 5.670282 3.466387 0.965534 1.539504 4.753865 4.684505 0.000000 3.123371 3.647920 3.664800 5.092469 4.281557 3.589951 0.964370 2.142836 5.100661 0.000000 2.560781 1.535331 3.074760 0.966217 2.722565 3.123294 4.040635 2.992851 3.228243 4.696542 0.000000 2.960514 2.035121 3.647408 1.554492 1.736084 2.211614 3.838473 3.100691 2.272588 4.404504 0.989280 0.000000 5.194956 5.738802 4.846283 6.569402 7.132147 6.353237 3.651644 4.493577 7.675579 4.069005 6.752481 6.791184 0.000000 4.925052 5.390959 4.758412 6.175418 6.384515 5.554799 3.031664 4.105730 6.906107 3.420798 6.315398 6.227688 0.972435 0.000000 6.086508 6.566811 5.714806 7.216696 7.780213 6.972409 4.497507 5.389698 8.245026 4.906963 7.481500 7.496661 0.965538 1.535350 0.000000 2.561035 3.072830 1.537288 4.166934 6.246992 6.041110 3.979467 2.977896 6.930631 4.698192 4.248301 4.919960 4.575141 4.786181 5.347460 0.000000 3.067731 3.342241 2.087529 4.086537 6.560061 6.466588 4.781638 3.664743 7.177238 5.540325 4.271058 5.070926 5.360363 5.589025 6.063425 0.965874 0.000000 2.915357 3.329888 1.999315 4.145152 6.163028 5.847483 3.744769 3.059969 6.778252 4.552791 4.381901 4.950634 3.816855 4.050398 4.518897 0.991826 1.562229 0.000000 3.893174 4.129292 3.264674 4.468022 6.145171 5.649270 3.708479 3.651332 6.613102 4.578252 4.898399 5.233573 2.800912 2.992395 3.278505 2.703955 3.146989 1.719395 0.000000 4.252099 4.642418 3.694565 5.212958 6.497231 5.886934 3.552295 3.822802 7.004977 4.306453 5.545783 5.778516 1.835998 2.168441 2.348538 3.187765 3.806442 2.264072 0.981046 0.000000 3.494888 3.579035 3.090207 3.776381 5.233468 4.722345 3.136010 3.156628 5.670304 4.061904 4.205711 4.423682 3.035889 2.906665 3.556434 2.994479 3.447611 2.127105 0.971076 1.526887 0.000000 3.494943 3.589867 3.870872 4.220413 3.625691 2.772124 1.441785 2.583319 4.180220 2.026769 4.169881 3.783969 3.614419 2.788371 4.245170 4.717073 5.408444 4.238735 3.643174 3.518173 2.858279 0.000000 4.679322 4.903191 4.877172 5.483800 4.915554 3.996715 2.373885 3.735187 5.359877 2.692183 5.537599 5.177365 2.845459 1.883447 3.269442 5.419657 6.171602 4.782748 3.811454 3.369813 3.220819 1.427342 0.000000 3.347971 3.183781 3.517503 3.253835 3.585669 2.936111 2.320569 2.736144 3.989397 3.179662 3.496972 3.285582 3.824169 3.194702 4.370951 4.179134 4.681803 3.592170 2.851254 3.072065 1.903579 1.419226 2.312377 0.000000 4.204232 4.083448 4.820140 4.469685 2.811080 1.842651 2.383493 3.366176 3.261436 2.578994 4.298456 3.614888 4.939451 4.041550 5.491423 5.888875 6.512772 5.504014 4.970491 4.917877 4.104180 1.427798 2.300105 2.308561 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7315,1.8358,1.1907;1.4649,1.8536,.4726;-.0726,2.3777,.8547;2.1888,1.8423,-1.4499;3.5773,-.7148,-.2262;2.7959,-1.287,-.1328;-.0881,-.5799,1.3;.4246,.8646,1.2724;4.0449,-1.0507,-1.0013;.0198,-1.0562,2.1316;2.5891,1.7984,-.5716;2.967,.8868,-.5024;-3.5406,-.9365,.1654;-2.7467,-1.498,.1686;-4.1705,-1.4034,-.3981;-1.3522,3.0763,.3671;-1.1398,3.8438,-.1794;-1.739,2.4027,-.2497;-2.2096,1.0833,-1.2467;-2.7903,.4627,-.7567;-1.3727,.5946,-1.3085;.0406,-1.4247,.1388;-1.061,-2.3242,.0169;.0813,-.5982,-1.0143;1.2313,-2.212,.1701; 0.7355394 0.5775087 0.3803061 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= 326 RedAO= T EigKep= 2.11D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072998791533 -860.072998792 1 8.572810798806e+02 -3.635017579712e+03 1.120081590492e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.7832 159.30 0.0517 0.000 49 52 0.11434 51 52 0.65738 51 53 -0.14668 51 54 0.10567 -859.786971239 2 Singlet-A 7.8573 157.79 0.0079 0.000 49 52 0.33271 50 52 0.57828 50 53 -0.11774 3 Singlet-A 7.9482 155.99 0.0607 0.000 49 52 0.56643 49 53 -0.14933 50 52 -0.30059 50 53 0.17642 4 Singlet-A 7.9752 155.46 0.0673 0.000 48 52 0.63532 48 53 0.27572 5 Singlet-A 8.1716 151.73 0.0864 0.000 46 52 0.27696 46 53 0.13735 47 52 0.59489 47 53 0.12384 47 54 0.12592 6 Singlet-A 8.2651 150.01 0.0272 0.000 46 52 0.59644 46 54 0.13752 47 52 -0.28013 7 Singlet-A 8.5490 145.03 0.0090 0.000 50 52 -0.15090 50 53 -0.16221 51 52 0.17569 51 53 0.61254 8 Singlet-A 8.6548 143.26 0.0123 0.000 49 52 -0.10664 49 53 -0.11846 50 52 0.18238 50 53 0.58152 51 53 0.25918 9 Singlet-A 8.7075 142.39 0.0139 0.000 49 52 0.16064 49 53 0.39383 49 54 0.14052 50 54 0.22009 50 55 -0.12927 51 54 0.44195 10 Singlet-A 8.7305 142.01 0.0281 0.000 48 52 -0.20940 48 53 0.37858 49 53 -0.37602 50 53 -0.14050 51 54 0.33256 11 Singlet-A 8.7413 141.84 0.0150 0.000 48 52 -0.20259 48 53 0.47505 49 53 0.29831 50 53 0.12669 51 54 -0.29703 12 Singlet-A 8.7881 141.08 0.0056 0.000 45 52 0.10335 49 53 -0.18806 49 54 0.39945 49 55 -0.18167 50 53 -0.10635 50 54 0.34645 50 55 -0.17248 51 54 -0.22346 51 55 -0.11003 13 Singlet-A 8.8956 139.38 0.0261 0.000 45 52 0.67202 49 54 -0.10332 14 Singlet-A 8.9261 138.90 0.0004 0.000 49 54 0.12233 49 55 0.30171 50 54 0.31732 50 55 0.29469 51 55 0.40135 15 Singlet-A 8.9643 138.31 0.0076 0.000 46 53 -0.21827 47 52 0.12937 47 53 -0.30763 47 54 -0.12620 48 54 -0.17190 49 54 0.36855 50 54 -0.33126 16 Singlet-A 8.9703 138.22 0.0158 0.000 46 52 -0.12845 46 53 0.21263 47 52 -0.10612 47 53 0.34259 47 54 0.10345 48 54 0.20102 49 54 0.33808 50 54 -0.30140 17 Singlet-A 9.0020 137.73 0.0034 0.000 49 54 -0.11837 49 55 -0.24393 50 55 -0.34994 51 55 0.51954 18 Singlet-A 9.0252 137.38 0.0119 0.000 46 53 -0.13058 47 53 -0.23900 48 54 0.62002 19 Singlet-A 9.0418 137.12 0.0277 0.000 46 52 0.13135 46 54 -0.24127 46 56 -0.10865 47 52 -0.13890 47 53 -0.24292 47 54 0.49343 47 55 0.11531 47 56 0.14677 51 55 0.11320 20 Singlet-A 9.1092 136.11 0.0018 0.000 46 53 0.56515 46 54 0.14003 47 53 -0.34195 47 54 -0.13353 PT4258.800S Tue Apr 25 16:03:06 2023 -24.64811 -24.64785 -24.64600 -19.17277 -19.13606 -19.13450 -19.13382 -19.13088 -19.12656 -19.12176 -6.85909 -1.20155 -1.15904 -1.15666 -1.07785 -1.02935 -1.02567 -1.01934 -1.01523 -1.01184 -1.00399 -0.58152 -0.57404 -0.57320 -0.54897 -0.54248 -0.54093 -0.53802 -0.53224 -0.51922 -0.50494 -0.49809 -0.44688 -0.43111 -0.42829 -0.41770 -0.41736 -0.41405 -0.40721 -0.40007 -0.39747 -0.38798 -0.38124 -0.37329 -0.36480 -0.33824 -0.33592 -0.33058 -0.32880 -0.32718 -0.32167 -0.00583 0.01727 0.02411 0.03103 0.06000 0.06996 0.07763 0.09605 0.10463 0.11508 0.11546 0.13047 0.13389 0.14416 0.14628 0.14678 0.14838 0.15985 0.17099 0.17535 0.17675 0.17732 0.19115 0.19576 0.20489 0.20954 0.21509 0.21764 0.22621 0.23182 0.23489 0.24519 0.25208 0.25760 0.26247 0.26836 0.27678 0.27951 0.28550 0.28645 0.28882 0.29618 0.30864 0.31564 0.31769 0.32321 0.33502 0.33881 0.34593 0.35332 0.36294 0.37602 0.37974 0.39824 0.41230 0.44326 0.45244 0.46387 0.47638 0.49146 0.49731 0.50503 0.51791 0.52450 0.53680 0.54256 0.55260 0.57101 0.57306 0.58590 0.58683 0.59365 0.60610 0.62353 0.64819 0.66318 0.66487 0.67740 0.70655 0.76947 0.91197 0.93981 0.95693 0.96556 0.97008 0.97097 0.98679 0.99126 0.99887 1.00858 1.01441 1.03201 1.03887 1.05186 1.06960 1.07879 1.09244 1.09625 1.11464 1.11579 1.11952 1.14405 1.18095 1.20705 1.23304 1.23606 1.24552 1.26764 1.27662 1.30228 1.31174 1.32067 1.33033 1.34284 1.34709 1.36021 1.36420 1.37475 1.38242 1.38860 1.39470 1.40251 1.40382 1.43026 1.43650 1.44836 1.46576 1.47656 1.48714 1.50788 1.52156 1.52813 1.54962 1.57516 1.59036 1.60376 1.61428 1.62087 1.65301 1.65578 1.67539 1.68752 1.72158 1.74860 1.76429 1.78671 1.82189 1.85541 1.89274 1.93109 1.99609 2.00872 2.01715 2.03438 2.05215 2.07867 2.12118 2.13454 2.20659 2.22461 2.24897 2.27354 2.28408 2.29253 2.35329 2.36781 2.37995 2.39119 2.42066 2.48122 2.57455 2.58496 2.61430 2.62797 2.63966 2.68805 2.70168 2.71466 2.73202 2.75129 2.77947 2.80647 2.82005 2.88502 3.07990 3.10023 3.10164 3.10414 3.11249 3.11436 3.14218 3.14304 3.15444 3.16353 3.16557 3.18261 3.22412 3.28336 3.29299 3.29415 3.31053 3.32138 3.32373 3.36350 3.51667 3.53529 3.65902 3.68619 3.69958 3.71261 3.73574 3.78040 3.80139 3.81056 3.82633 3.83932 3.85027 3.86259 3.86815 3.88667 3.89599 3.90200 3.90858 3.91328 3.92800 3.93710 3.94961 3.96087 4.09159 4.21213 4.23863 4.35791 4.64282 4.66193 4.95760 4.98288 4.99611 5.00106 5.02165 5.06911 5.14546 5.28559 5.36540 5.37771 5.38958 5.41005 5.44949 5.55875 5.63381 5.63772 5.65040 5.65853 5.68447 5.75022 5.76335 6.32074 6.32753 6.40695 6.41785 6.43091 6.45137 6.51107 6.63296 6.68122 14.54398 49.86021 49.87409 49.88383 49.89786 49.92434 49.93276 49.94949 66.82633 66.85349 66.86403 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.738174 0.521066 0.541752 0.311137 -0.686307 0.331705 -0.819293 0.520214 0.326189 0.339509 -0.716141 0.443344 -0.680950 0.334966 0.322560 -0.748215 0.329482 0.424291 -0.691574 0.389497 0.300398 0.978143 -0.453508 -0.457761 -0.422330 -0.00000 1.9381 2.9088 -2.2656 4.1654 -70.0964 -67.0748 -64.7691 3.0281 -5.3034 -5.5981 -2.7830 0.2387 2.5443 3.0281 -5.3034 -5.5981 -13.3653 55.6866 7.4278 -11.9807 -58.0351 -57.9142 25.3111 -14.4522 -23.0235 -1.8651 -1610.9433 -1120.6130 -282.6538 33.1426 -47.7770 -23.4501 -67.9004 -39.4576 -28.9097 -509.1447 -335.0494 -257.4430 66.5234 7.9121 15.3554 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF119 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0729988 RMSD=1.437e-09 PG=C01 [X(B1F3H14O7)] 0 1.1032837189 1.805104812 -0.979452692 0 1.4885560639 1.9032459455 -0.0330347745 0 1.6999621436 1.1636250993 -1.5138093376 0 2.4084701401 1.2414960278 1.6804873581 0 -0.3542714755 2.2836466582 2.7965550092 0 -0.9409081049 1.6057002291 2.4185555997 0 -1.1217977897 0.5820257206 -0.7102937084 0 0.1922860368 1.3532637673 -0.8797978621 0 -0.2677348507 2.0507935728 3.7295861934 0 -1.9246537826 1.0389567838 -0.9871443834 0 1.9800206964 2.0650141135 1.4124877386 0 1.1603736019 2.1239497815 1.9632878006 0 -1.0745710135 -2.7491967563 -2.2053628992 0 -1.5340881152 -2.3264314919 -1.4598810809 0 -1.2550752235 -3.6922134499 -2.1033794933 0 2.482758685 0.124986942 -2.3333919123 0 3.4256784947 0.1620168571 -2.1273726163 0 2.1561265818 -0.7320788823 -1.955941243 0 1.431720128 -2.0702013678 -1.1553268313 0 0.6272227888 -2.3698591283 -1.6301330162 0 1.0689136662 -1.6354304688 -0.3664450222 0 -1.321466468 -0.2832060613 0.4255984306 0 -2.1125860078 -1.4221834796 0.0877135279 0 -0.0523238586 -0.7299471115 0.8771542546 0 -1.9745286305 0.3829262676 1.5065171704 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1033,1.8051,-.9795;1.4886,1.9032,-.033;1.7,1.1636,-1.5138;2.4085,1.2415,1.6805;-.3543,2.2836,2.7966;-.9409,1.6057,2.4186;-1.1218,.582,-.7103;.1923,1.3533,-.8798;-.2677,2.0508,3.7296;-1.9247,1.039,-.9871;1.98,2.065,1.4125;1.1604,2.1239,1.9633;-1.0746,-2.7492,-2.2054;-1.5341,-2.3264,-1.4599;-1.2551,-3.6922,-2.1034;2.4828,.125,-2.3334;3.4257,.162,-2.1274;2.1561,-.7321,-1.9559;1.4317,-2.0702,-1.1553;.6272,-2.3699,-1.6301;1.0689,-1.6354,-.3664;-1.3215,-.2832,.4256;-2.1126,-1.4222,.0877;-.0523,-.7299,.8772;-1.9745,.3829,1.5065; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF119 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 797.5956547187 25 25 25 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) -0.0247346882 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026535 0.000000 1.026186 1.668660 0.000000 3.016032 2.054340 3.272855 0.000000 4.075746 3.398131 4.904443 3.156648 0.000000 3.970509 3.464264 4.757428 3.449018 0.972953 0.000000 2.553303 3.003040 2.991024 4.314340 3.972732 3.297018 0.000000 1.021767 1.643108 1.646518 3.388071 3.831437 3.496711 1.533087 0.000000 4.910713 4.154954 5.670282 3.466387 0.965534 1.539504 4.753865 4.684505 0.000000 3.123371 3.647920 3.664800 5.092469 4.281557 3.589951 0.964370 2.142836 5.100661 0.000000 2.560781 1.535331 3.074760 0.966217 2.722565 3.123294 4.040635 2.992851 3.228243 4.696542 0.000000 2.960514 2.035121 3.647408 1.554492 1.736084 2.211614 3.838473 3.100691 2.272588 4.404504 0.989280 0.000000 5.194956 5.738802 4.846283 6.569402 7.132147 6.353237 3.651644 4.493577 7.675579 4.069005 6.752481 6.791184 0.000000 4.925052 5.390959 4.758412 6.175418 6.384515 5.554799 3.031664 4.105730 6.906107 3.420798 6.315398 6.227688 0.972435 0.000000 6.086508 6.566811 5.714806 7.216696 7.780213 6.972409 4.497507 5.389698 8.245026 4.906963 7.481500 7.496661 0.965538 1.535350 0.000000 2.561035 3.072830 1.537288 4.166934 6.246992 6.041110 3.979467 2.977896 6.930631 4.698192 4.248301 4.919960 4.575141 4.786181 5.347460 0.000000 3.067731 3.342241 2.087529 4.086537 6.560061 6.466588 4.781638 3.664743 7.177238 5.540325 4.271058 5.070926 5.360363 5.589025 6.063425 0.965874 0.000000 2.915357 3.329888 1.999315 4.145152 6.163028 5.847483 3.744769 3.059969 6.778252 4.552791 4.381901 4.950634 3.816855 4.050398 4.518897 0.991826 1.562229 0.000000 3.893174 4.129292 3.264674 4.468022 6.145171 5.649270 3.708479 3.651332 6.613102 4.578252 4.898399 5.233573 2.800912 2.992395 3.278505 2.703955 3.146989 1.719395 0.000000 4.252099 4.642418 3.694565 5.212958 6.497231 5.886934 3.552295 3.822802 7.004977 4.306453 5.545783 5.778516 1.835998 2.168441 2.348538 3.187765 3.806442 2.264072 0.981046 0.000000 3.494888 3.579035 3.090207 3.776381 5.233468 4.722345 3.136010 3.156628 5.670304 4.061904 4.205711 4.423682 3.035889 2.906665 3.556434 2.994479 3.447611 2.127105 0.971076 1.526887 0.000000 3.494943 3.589867 3.870872 4.220413 3.625691 2.772124 1.441785 2.583319 4.180220 2.026769 4.169881 3.783969 3.614419 2.788371 4.245170 4.717073 5.408444 4.238735 3.643174 3.518173 2.858279 0.000000 4.679322 4.903191 4.877172 5.483800 4.915554 3.996715 2.373885 3.735187 5.359877 2.692183 5.537599 5.177365 2.845459 1.883447 3.269442 5.419657 6.171602 4.782748 3.811454 3.369813 3.220819 1.427342 0.000000 3.347971 3.183781 3.517503 3.253835 3.585669 2.936111 2.320569 2.736144 3.989397 3.179662 3.496972 3.285582 3.824169 3.194702 4.370951 4.179134 4.681803 3.592170 2.851254 3.072065 1.903579 1.419226 2.312377 0.000000 4.204232 4.083448 4.820140 4.469685 2.811080 1.842651 2.383493 3.366176 3.261436 2.578994 4.298456 3.614888 4.939451 4.041550 5.491423 5.888875 6.512772 5.504014 4.970491 4.917877 4.104180 1.427798 2.300105 2.308561 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7315,1.8358,1.1907;1.4649,1.8536,.4726;-.0726,2.3777,.8547;2.1888,1.8423,-1.4499;3.5773,-.7148,-.2262;2.7959,-1.287,-.1328;-.0881,-.5799,1.3;.4246,.8646,1.2724;4.0449,-1.0507,-1.0013;.0198,-1.0562,2.1316;2.5891,1.7984,-.5716;2.967,.8868,-.5024;-3.5406,-.9365,.1654;-2.7467,-1.498,.1686;-4.1705,-1.4034,-.3981;-1.3522,3.0763,.3671;-1.1398,3.8438,-.1794;-1.739,2.4027,-.2497;-2.2096,1.0833,-1.2467;-2.7903,.4627,-.7567;-1.3727,.5946,-1.3085;.0406,-1.4247,.1388;-1.061,-2.3242,.0169;.0813,-.5982,-1.0143;1.2313,-2.212,.1701; 0.7355394 0.5775087 0.3803061 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= 555 RedAO= T EigKep= 4.48D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.078419889896 -860.113479516453 -0.035059626557 -860.113638729130 -0.000159212677 -860.113791488261 -0.000152759131 -860.113799802901 -0.000008314640 -860.113800681193 -0.000000878292 -860.113800698098 -0.000000016905 -860.113800705929 -0.000000007831 -860.113800705950 -0.000000000021 -860.113800706 9 8.571634298931e+02 -3.635287853192e+03 1.120428712045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1609S Tue Apr 25 16:06:29 2023 -24.64606 -24.64604 -24.64416 -19.17213 -19.13580 -19.13427 -19.13349 -19.13057 -19.12478 -19.12148 -6.84898 -1.19786 -1.15604 -1.15379 -1.07674 -1.02825 -1.02449 -1.01808 -1.01382 -1.00951 -1.00277 -0.57826 -0.57288 -0.57172 -0.54687 -0.54127 -0.53974 -0.53666 -0.53050 -0.51711 -0.50213 -0.49523 -0.44593 -0.43028 -0.42769 -0.41695 -0.41673 -0.41382 -0.40707 -0.39958 -0.39730 -0.38731 -0.38086 -0.37245 -0.36369 -0.33838 -0.33601 -0.33077 -0.32875 -0.32702 -0.32173 -0.00636 0.01661 0.02337 0.02990 0.05835 0.06839 0.07489 0.09397 0.10179 0.11285 0.11322 0.12855 0.13262 0.14040 0.14379 0.14503 0.14672 0.15755 0.16805 0.17246 0.17358 0.17583 0.18649 0.19004 0.19981 0.20529 0.20976 0.21294 0.22048 0.22854 0.22912 0.23866 0.24480 0.24828 0.25184 0.26195 0.26848 0.27353 0.27591 0.28184 0.28350 0.28770 0.29784 0.30031 0.30674 0.31200 0.32251 0.32849 0.33352 0.34505 0.35019 0.36773 0.37166 0.37888 0.40208 0.41147 0.41927 0.42890 0.44474 0.44763 0.46890 0.47428 0.47981 0.48861 0.49602 0.50024 0.50142 0.51932 0.52815 0.53971 0.54414 0.55153 0.56391 0.56872 0.57985 0.59052 0.59502 0.61267 0.61900 0.62889 0.64120 0.64983 0.65777 0.66293 0.66558 0.66657 0.69012 0.69563 0.70035 0.71013 0.72654 0.73999 0.74362 0.75848 0.77574 0.79185 0.80318 0.81269 0.82483 0.83364 0.83636 0.84741 0.85871 0.87443 0.89581 0.89980 0.90900 0.91468 0.91580 0.92792 0.93701 0.93890 0.95304 0.97274 0.98431 0.98893 0.99401 1.00176 1.00403 1.02177 1.02879 1.02991 1.03820 1.04726 1.05165 1.06307 1.07425 1.07996 1.09148 1.10275 1.10657 1.11833 1.12583 1.13381 1.13769 1.14590 1.15260 1.16058 1.16733 1.18309 1.18536 1.20167 1.20659 1.21234 1.21615 1.23055 1.24391 1.25131 1.26358 1.27199 1.28048 1.29657 1.29939 1.30511 1.32692 1.33542 1.34415 1.34955 1.36021 1.37283 1.38484 1.38884 1.39549 1.40642 1.42579 1.43609 1.44773 1.46238 1.46721 1.47064 1.48643 1.49149 1.50917 1.51233 1.53151 1.53829 1.54457 1.56775 1.57906 1.59469 1.60519 1.60696 1.61326 1.61800 1.63585 1.65012 1.66773 1.67211 1.69061 1.70086 1.71279 1.72257 1.73826 1.76394 1.77018 1.80556 1.80862 1.81989 1.84105 1.87198 1.89241 1.90047 1.91935 1.95237 1.98498 1.99859 2.01235 2.04085 2.05312 2.14069 2.15573 2.21093 2.22723 2.22916 2.25229 2.26350 2.29308 2.29331 2.32202 2.33323 2.35570 2.39033 2.51859 2.59136 2.61404 2.66938 2.68916 2.72384 2.72504 2.75292 2.75720 2.76781 2.78503 2.79066 2.79925 2.82467 2.83180 2.85866 2.88824 2.90666 2.94296 2.98777 3.01118 3.02412 3.11275 3.13677 3.15981 3.17330 3.19518 3.20724 3.21514 3.22969 3.25373 3.29121 3.29820 3.30390 3.31562 3.32106 3.34944 3.35400 3.38582 3.39870 3.40958 3.43074 3.43699 3.44569 3.45537 3.46596 3.47564 3.48026 3.49202 3.51307 3.53956 3.54647 3.56260 3.56573 3.59928 3.63408 3.65200 3.71654 3.73630 3.77246 3.80192 3.80476 3.89535 3.95231 3.97500 4.02013 4.02448 4.02874 4.04642 4.05174 4.08063 4.09824 4.09946 4.12486 4.13790 4.16990 4.19849 4.21808 4.24060 4.24736 4.30311 4.30570 4.31176 4.32929 4.34609 4.37995 4.43998 4.61876 4.62836 4.63599 4.64479 4.65697 4.67629 4.69283 4.69830 4.71052 4.73217 4.73760 4.74394 4.74929 4.77008 4.77550 4.79949 4.83865 4.84807 4.85555 4.86798 4.89258 4.90423 4.91100 4.93986 4.95065 4.96187 4.97301 5.01499 5.01983 5.03722 5.05842 5.06572 5.07724 5.08470 5.09281 5.10662 5.13200 5.14505 5.15390 5.16708 5.18049 5.19266 5.19655 5.20698 5.26332 5.27194 5.27977 5.29619 5.29918 5.31761 5.31912 5.32602 5.33988 5.35179 5.38300 5.39487 5.41196 5.43947 5.44398 5.45411 5.45925 5.47288 5.47629 5.50169 5.52906 5.54586 5.55884 5.56352 5.58536 5.58854 5.59944 5.60951 5.61477 5.62019 5.63727 5.65258 5.67064 5.70576 5.71419 5.74766 5.76501 5.77928 5.80394 5.84002 5.87129 5.89355 5.92128 5.95520 5.97530 6.07943 6.41493 6.49151 6.51119 6.53403 6.55645 6.61845 6.64965 6.65658 6.66332 6.67468 6.69605 6.71601 6.74755 6.75371 6.77840 6.78681 6.82320 6.85556 6.86971 6.91716 6.93333 6.94486 6.95961 6.97284 6.98351 6.99995 7.02834 7.03686 7.03914 7.08128 7.08571 7.08909 7.11491 7.13853 7.14946 7.22842 7.33738 7.36689 7.40113 7.45171 7.46187 7.65807 8.05751 8.08240 14.35637 14.37643 14.38361 14.38655 14.39092 14.39799 14.40416 14.40715 14.41490 14.42042 14.42342 14.43259 14.43538 14.44564 14.45501 14.45839 14.46384 14.48579 14.48812 14.50293 14.54395 14.66145 14.66855 14.67233 14.67576 14.67955 14.69038 14.85853 14.88453 14.98907 15.03761 15.04655 15.07275 15.07918 15.09214 16.04378 19.35398 19.36220 19.36644 19.38493 19.39059 19.39973 19.40671 19.43256 19.44741 19.46292 19.53793 19.58043 19.60530 19.62915 19.64339 49.99860 50.00534 50.01134 50.03649 50.04536 50.05411 50.18248 66.98931 67.05776 67.07571 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.940758 0.647019 0.640316 0.282775 -0.744348 0.401318 -0.993413 0.644263 0.303665 0.298109 -0.790475 0.518206 -0.727119 0.401638 0.297317 -0.840613 0.299842 0.523641 -0.799199 0.432801 0.355461 1.257552 -0.500636 -0.435652 -0.531711 -0.00000 1.9451 3.1748 -2.0377 4.2444 -68.8465 -66.3305 -64.3208 2.9252 -5.1334 -5.3241 -2.3472 0.1687 2.1785 2.9252 -5.1334 -5.3241 -12.5344 56.8697 7.5615 -11.1805 -54.4605 -55.6614 24.5061 -13.4742 -21.8812 -1.7870 -1588.1560 -1112.1244 -280.9299 33.0821 -45.6615 -22.8583 -64.3452 -38.0900 -28.1163 -506.3191 -332.6292 -254.8884 65.4544 7.5954 14.1634 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF119 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1138007 RMSD=7.034e-09 Dipole=1.5138231,0.4217818,0.5647381 Quadrupole=4.0577529,-4.2500641,0.1923112,0.493083,4.5021421,0.1068765 PG=C01 [X(B1F3H14O7)] 0 1.1032837189 1.805104812 -0.979452692 0 1.4885560639 1.9032459455 -0.0330347745 0 1.6999621436 1.1636250993 -1.5138093376 0 2.4084701401 1.2414960278 1.6804873581 0 -0.3542714755 2.2836466582 2.7965550092 0 -0.9409081049 1.6057002291 2.4185555997 0 -1.1217977897 0.5820257206 -0.7102937084 0 0.1922860368 1.3532637673 -0.8797978621 0 -0.2677348507 2.0507935728 3.7295861934 0 -1.9246537826 1.0389567838 -0.9871443834 0 1.9800206964 2.0650141135 1.4124877386 0 1.1603736019 2.1239497815 1.9632878006 0 -1.0745710135 -2.7491967563 -2.2053628992 0 -1.5340881152 -2.3264314919 -1.4598810809 0 -1.2550752235 -3.6922134499 -2.1033794933 0 2.482758685 0.124986942 -2.3333919123 0 3.4256784947 0.1620168571 -2.1273726163 0 2.1561265818 -0.7320788823 -1.955941243 0 1.431720128 -2.0702013678 -1.1553268313 0 0.6272227888 -2.3698591283 -1.6301330162 0 1.0689136662 -1.6354304688 -0.3664450222 0 -1.321466468 -0.2832060613 0.4255984306 0 -2.1125860078 -1.4221834796 0.0877135279 0 -0.0523238586 -0.7299471115 0.8771542546 0 -1.9745286305 0.3829262676 1.5065171704