Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF50 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:.4637,1.9571,-.3558;.7937,1.7822,.6193;1.0792,1.4573,-1.0332;1.8029,.8118,2.0744;2.9345,-.4147,2.0938;3.7807,.0095,1.9152;-1.7272,.5767,-.5302;-.4309,1.4914,-.4268;2.7112,-.8767,1.2606;-2.5051,1.1457,-.5633;1.1145,1.5267,2.0238;.308,1.1205,2.3648;2.0863,-1.4858,-.2972;2.3541,-2.3649,-.5861;1.1356,-1.5503,-.1274;1.7828,.6425,-2.044;1.0075,.3324,-2.5666;2.0389,-.1432,-1.5193;-.5863,-.1955,-3.1494;-1.0904,.0391,-2.3543;-.5335,-1.1564,-3.1164;-1.8319,-.455,.4982;-3.0566,-1.1224,.4273;-.7845,-1.3727,.279;-1.6918,.0809,1.7934; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071885/Gau-29831.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071885/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF50 #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/ CONF50 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 R25 1 1 1 2 3 4 4 5 5 7 7 7 9 11 13 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 5 11 6 9 8 10 22 13 12 14 15 18 17 18 19 20 21 23 24 25 1.0441 1.0429 1.0111 1.4632 1.4767 1.6688 0.9938 0.9633 0.9785 1.5898 0.9644 1.4605 1.7856 0.9653 0.9633 0.9679 1.8162 0.9851 0.9789 1.7772 0.9703 0.9629 1.3966 1.4097 1.4086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 4 4 6 8 8 10 2 2 4 9 9 9 14 14 15 3 3 17 13 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 18 19 19 19 22 22 22 22 22 22 3 8 8 6 9 9 10 22 22 4 12 12 14 15 18 15 18 18 17 18 18 16 20 21 21 23 24 25 24 25 25 109.8681 105.5486 104.8259 105.6621 100.5045 104.5064 108.6891 114.7724 112.5255 109.0503 103.2605 104.9522 118.4053 102.3277 110.1222 105.3538 118.6878 98.1448 99.3166 101.5748 103.7451 163.9208 97.2045 103.6549 103.9829 111.3864 107.2824 111.8137 109.4241 108.4008 108.4721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 1 5 16 1 1 5 1 5 16 2 3 4 8 9 17 2 3 4 8 9 17 11 16 11 7 13 19 11 16 11 7 13 19 13 5 3 12 1 8 13 5 3 12 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.9825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.5846 177.7147 177.819 169.9108 167.5682 185.4066 172.4338 178.7787 187.5597 182.2829 184.6548 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 4 4 4 6 6 6 8 8 8 10 10 10 9 14 15 3 3 18 18 3 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 16 16 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 18 18 18 19 19 19 19 18 18 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 14 15 18 14 15 18 23 24 25 23 24 25 16 16 16 20 21 20 21 13 13 109.2168 -18.7547 -136.7163 95.3122 -8.8657 -119.5954 103.1955 -7.5342 134.9173 29.5139 23.462 -81.9413 80.8763 -169.6968 -27.3163 82.1105 -165.746 -50.3447 51.6837 86.7043 -157.8944 -55.866 173.7611 -66.5111 52.3014 48.7701 168.498 -72.6896 -79.9934 138.9276 26.3943 -19.1203 -124.2257 83.0815 -22.024 30.7991 -71.9229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 807.4684575373 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= 1.57D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 37 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00122 0.00289 0.00355 0.00460 0.00492 0.00737 0.00826 0.01303 0.01461 0.01830 0.02386 0.02527 0.02740 0.02894 0.03083 0.03378 0.04106 0.04396 0.05263 0.05327 0.05551 0.05900 0.06005 0.06323 0.06552 0.06888 0.07141 0.07859 0.07954 0.08374 0.08625 0.09215 0.09478 0.09960 0.11528 0.11777 0.11975 0.12113 0.12569 0.12978 0.13867 0.15607 0.16216 0.18147 0.24068 0.24679 0.25089 0.31542 0.37725 0.39498 0.40217 0.41788 0.43320 0.44786 0.46680 0.49119 0.50799 0.50988 0.51629 0.53954 0.54319 0.54589 0.54774 0.54826 0.56174 0.62110 1.09540 1.86563 -2.06330455e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 1.94999 1.94993 1.91811 2.88081 2.89574 3.30248 1.86748 1.82438 1.85521 3.00066 1.82447 2.75099 3.37970 1.83727 1.82513 1.84030 3.43631 1.86088 1.85404 3.41061 1.84907 1.82419 2.65971 2.69310 2.70200 1.89946 1.82253 1.82293 1.92075 1.71297 1.83678 1.92678 1.99344 1.95721 1.86948 1.72491 1.84080 2.05504 1.90623 1.82341 1.84745 2.08304 1.71439 1.70627 1.77392 1.81425 2.87259 1.70502 1.94184 1.83285 1.94971 1.88261 1.94993 1.90943 1.89040 1.88032 3.13160 3.20244 3.06025 3.07856 2.99731 2.87326 3.29930 2.99270 3.10443 3.27409 3.22703 3.17531 1.84256 -0.39432 -2.48102 1.56529 0.04540 -1.84489 1.95511 0.06482 2.34730 0.51184 0.43840 -1.39706 1.19013 2.99322 -0.70957 1.09352 -2.79722 -0.69512 1.10058 1.53297 -2.64812 -0.85242 2.93333 -1.25082 0.81257 0.72459 2.82363 -1.39616 -1.45981 2.48172 0.50168 -0.48240 -2.35965 1.28955 -0.58771 0.51130 -1.25396 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00005 -0.00003 -0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00015 -0.00001 0.00014 0.00047 0.00013 0.00006 -0.00001 -0.00001 0.00002 -0.00048 -0.00001 -0.00000 -0.00039 -0.00003 -0.00000 0.00000 -0.00054 0.00002 0.00005 -0.00007 0.00007 0.00002 -0.00008 0.00006 0.00001 -0.00032 -0.00005 0.00001 0.00017 0.00023 0.00011 0.00013 0.00044 0.00005 0.00012 0.00042 -0.00014 0.00053 0.00046 -0.00098 0.00001 0.00011 -0.00014 -0.00040 0.00039 0.00016 -0.00005 0.00003 -0.00050 -0.00004 0.00001 -0.00004 0.00005 0.00004 -0.00003 -0.00003 -0.00020 -0.00043 0.00010 -0.00025 0.00036 0.00005 0.00024 -0.00010 -0.00018 -0.00008 0.00108 -0.00048 0.00066 0.00016 0.00029 -0.00021 -0.00008 -0.00008 -0.00027 -0.00027 -0.00014 -0.00027 0.00007 -0.00006 0.00093 0.00137 0.00065 0.00109 -0.00026 0.00019 -0.00014 -0.00065 -0.00020 -0.00053 -0.00022 -0.00019 -0.00022 -0.00081 -0.00078 -0.00081 -0.00409 -0.00394 -0.00390 -0.00052 -0.00046 -0.00020 -0.00015 0.00383 0.00410 0.00003 0.00003 -0.00002 -0.00005 -0.00007 -0.00024 0.00002 -0.00002 -0.00003 0.00015 0.00001 0.00004 -0.00008 0.00000 -0.00001 -0.00002 -0.00008 -0.00004 -0.00004 0.00009 -0.00008 -0.00003 -0.00006 -0.00007 -0.00005 0.00001 -0.00003 0.00008 0.00001 0.00013 0.00002 -0.00005 -0.00000 -0.00010 -0.00002 -0.00011 -0.00006 -0.00008 -0.00000 0.00018 -0.00001 -0.00009 0.00002 -0.00005 -0.00006 0.00009 -0.00001 0.00010 -0.00007 0.00009 -0.00003 -0.00001 0.00005 0.00001 -0.00003 0.00001 0.00010 0.00000 -0.00004 0.00001 -0.00002 0.00011 -0.00002 0.00014 -0.00051 0.00022 -0.00032 0.00016 -0.00043 -0.00028 -0.00043 -0.00028 0.00034 0.00043 0.00043 0.00053 -0.00002 -0.00011 -0.00007 -0.00016 0.00007 -0.00018 -0.00000 -0.00025 -0.00038 -0.00036 -0.00027 -0.00044 -0.00041 -0.00033 -0.00006 -0.00008 -0.00004 0.00010 0.00008 0.00012 -0.00003 -0.00001 0.00002 0.00025 0.00012 0.00019 0.00006 0.00021 0.00026 -0.00012 0.00002 0.00012 0.00042 0.00005 -0.00018 0.00001 -0.00003 -0.00001 -0.00033 -0.00001 0.00004 -0.00048 -0.00003 -0.00001 -0.00002 -0.00063 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00014 -0.00001 -0.00004 -0.00030 -0.00008 0.00009 0.00017 0.00036 0.00013 0.00008 0.00044 -0.00006 0.00010 0.00031 -0.00020 0.00044 0.00046 -0.00080 0.00000 0.00002 -0.00013 -0.00045 0.00033 0.00025 -0.00006 0.00013 -0.00056 0.00006 -0.00002 -0.00005 0.00010 0.00005 -0.00006 -0.00002 -0.00010 -0.00043 0.00006 -0.00024 0.00034 0.00016 0.00022 0.00003 -0.00069 0.00014 0.00076 -0.00032 0.00023 -0.00011 -0.00014 -0.00049 0.00026 0.00036 0.00016 0.00026 -0.00016 -0.00038 0.00000 -0.00021 0.00100 0.00119 0.00064 0.00084 -0.00064 -0.00017 -0.00041 -0.00109 -0.00061 -0.00086 -0.00029 -0.00027 -0.00027 -0.00071 -0.00070 -0.00069 -0.00412 -0.00395 -0.00388 -0.00027 -0.00035 -0.00001 -0.00009 0.00404 0.00435 1.94987 1.94995 1.91823 2.88123 2.89579 3.30229 1.86749 1.82434 1.85520 3.00033 1.82447 2.75103 3.37923 1.83724 1.82512 1.84028 3.43569 1.86086 1.85406 3.41063 1.84906 1.82418 2.65957 2.69309 2.70196 1.89915 1.82245 1.82302 1.92092 1.71334 1.83691 1.92686 1.99387 1.95715 1.86958 1.72521 1.84060 2.05548 1.90669 1.82261 1.84745 2.08306 1.71426 1.70582 1.77425 1.81450 2.87253 1.70515 1.94128 1.83291 1.94969 1.88255 1.95003 1.90948 1.89034 1.88030 3.13150 3.20201 3.06032 3.07832 2.99765 2.87342 3.29952 2.99273 3.10374 3.27423 3.22779 3.17498 1.84280 -0.39443 -2.48117 1.56480 0.04566 -1.84453 1.95527 0.06508 2.34714 0.51146 0.43840 -1.39728 1.19113 2.99441 -0.70892 1.09436 -2.79786 -0.69529 1.10017 1.53188 -2.64874 -0.85328 2.93304 -1.25109 0.81231 0.72388 2.82293 -1.39685 -1.46393 2.47777 0.49780 -0.48266 -2.36000 1.28954 -0.58780 0.51534 -1.24960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000016 0.001536 0.000566 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.026684e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 7 7 7 9 11 13 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 5 11 6 9 8 10 22 13 12 14 15 18 17 18 19 20 21 23 24 25 1.0319 1.0319 1.015 1.5245 1.5324 1.7476 0.9882 0.9654 0.9817 1.5879 0.9655 1.4558 1.7885 0.9722 0.9658 0.9738 1.8184 0.9847 0.9811 1.8048 0.9785 0.9653 1.4075 1.4251 1.4298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 4 4 6 8 8 10 2 2 4 9 9 9 14 14 15 3 3 17 13 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 18 19 19 19 22 22 22 22 22 22 3 8 8 6 9 9 10 22 22 4 12 12 14 15 18 15 18 18 17 18 18 16 20 21 21 23 24 25 24 25 25 108.8308 104.4231 104.4464 110.0509 98.1461 105.2397 110.3963 114.2155 112.1398 107.1131 98.8299 105.4701 117.745 109.219 104.4739 105.8512 119.3497 98.2272 97.7618 101.6383 103.9486 164.5874 97.6902 111.2592 105.0147 111.7101 107.8654 111.7225 109.4024 108.312 107.7342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 5 1 5 16 1 1 5 1 5 2 3 4 8 9 17 2 3 4 8 9 11 16 11 7 13 19 11 16 11 7 13 13 5 3 12 1 8 13 5 3 12 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.4276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 183.4863 175.3396 176.3887 171.7333 164.6255 189.0361 171.4689 177.8708 187.5914 184.8951 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 4 4 4 6 6 6 8 8 8 10 10 10 9 14 15 3 3 18 18 3 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 16 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 18 18 18 19 19 19 19 18 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 14 15 18 14 15 18 23 24 25 23 24 25 16 16 16 20 21 20 21 13 105.571 -22.5926 -142.1521 89.6842 2.6014 -105.7043 112.0193 3.7136 134.4905 29.3262 25.1185 -80.0458 68.1895 171.4987 -40.6552 62.6541 -160.2689 -39.8275 63.0585 87.8324 -151.7261 -48.8402 168.0675 -71.6666 46.557 41.5162 161.7821 -79.9943 -83.641 142.1923 28.7439 -27.6392 -135.1982 73.8858 -33.6732 29.2954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0262580340 PCM SMD-Coulomb. 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0.7431310 0.5707422 0.4520383 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= 1.52D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 2.10392341e+00 1.76510555e+00 -7.17847109e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 0.001447108 0.001652665 -0.000514028 -0.000814501 0.000639178 -0.002945499 -0.001638534 0.001376802 0.002093508 0.000138985 0.000094844 0.000362505 0.000510309 -0.000276580 0.001972399 0.002750397 0.000928238 0.000522536 0.000993003 0.001703273 -0.003619612 -0.001079928 -0.001448377 0.000214228 -0.000777696 -0.001592601 -0.002669946 -0.001032344 -0.000306111 0.000619694 0.001202177 0.001196099 0.001935352 -0.003587383 -0.001248613 0.001103957 0.001082730 0.002013946 0.000335393 0.001361663 -0.002518491 -0.000843373 -0.005203614 0.000216359 0.001072541 0.002048951 0.000289483 -0.002161858 -0.000239330 0.000021822 -0.000797104 0.000928635 -0.001590361 0.001075005 0.000966234 0.001351438 -0.002424098 -0.002654787 0.001704962 0.005647749 0.000089247 -0.003296003 -0.000988748 0.001401447 0.006157942 -0.005296211 -0.009625610 -0.005312398 -0.001113842 0.009190993 -0.006415734 -0.002099047 0.002541847 0.004658219 0.008518499 0.009625610 0.002900897 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.076529219209 -860.076529801038 -0.000000581829 -860.076529796696 0.000000004342 -860.076529810378 -0.000000013682 -860.076529810468 -0.000000000090 -860.076529810512 -0.000000000044 -860.076529811 6 8.572815967524e+02 -3.664685828275e+03 1.134279857261e+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) PT15826.600S Tue Apr 25 11:17:06 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 -0.723943 0.505675 0.501060 0.458699 -0.729349 0.319321 -0.858994 0.487643 0.410335 0.339381 -0.731340 0.318470 -0.664496 0.350390 0.344328 -0.755849 0.403012 0.387098 -0.650404 0.363538 0.302442 1.074850 -0.452484 -0.523431 -0.475952 -0.00000 -24.64827 -24.64340 -24.64063 -19.17490 -19.14145 -19.13163 -19.13123 -19.12762 -19.12713 -19.12693 -6.85834 -1.19895 -1.15709 -1.15264 -1.08028 -1.03308 -1.02521 -1.01961 -1.01594 -1.00765 -1.00484 -0.58243 -0.57272 -0.56812 -0.55085 -0.54413 -0.53687 -0.53540 -0.53084 -0.52334 -0.50107 -0.49736 -0.44512 -0.43563 -0.42356 -0.42071 -0.41817 -0.41272 -0.40742 -0.40311 -0.39131 -0.38813 -0.38308 -0.37094 -0.36318 -0.33859 -0.33443 -0.33325 -0.32909 -0.32527 -0.32367 -0.00524 0.02019 0.02617 0.03238 0.06217 0.06972 0.07723 0.09078 0.10619 0.12063 0.12278 0.13047 0.13363 0.14178 0.14812 0.15132 0.15987 0.16645 0.16983 0.17512 0.18209 0.18765 0.19747 0.20131 0.20598 0.22068 0.22479 0.23160 0.23820 0.24222 0.24582 0.25032 0.25498 0.25798 0.27136 0.27431 0.27710 0.28062 0.28249 0.28773 0.29143 0.29874 0.30276 0.30401 0.31073 0.31499 0.32245 0.33632 0.35389 0.35949 0.37316 0.38699 0.40995 0.41665 0.42988 0.44985 0.46230 0.47677 0.48345 0.49401 0.50108 0.50489 0.51591 0.52401 0.53595 0.54130 0.56591 0.56817 0.57449 0.59386 0.59721 0.60930 0.62550 0.62759 0.65062 0.65426 0.67334 0.67885 0.69316 0.78058 0.93283 0.94299 0.94508 0.96144 0.97909 0.98852 0.99803 1.00214 1.00836 1.01703 1.02843 1.03544 1.05144 1.06947 1.08420 1.09240 1.09700 1.10862 1.11387 1.12560 1.14684 1.16830 1.18234 1.21681 1.23527 1.25088 1.25676 1.28542 1.29321 1.31040 1.31457 1.32848 1.34671 1.35210 1.35906 1.36392 1.37220 1.38329 1.38853 1.40156 1.41186 1.42499 1.43593 1.43924 1.45449 1.46747 1.47421 1.48388 1.50094 1.51005 1.53335 1.54062 1.55062 1.56226 1.57343 1.60612 1.62640 1.63041 1.65347 1.68086 1.69740 1.71585 1.72700 1.74759 1.76635 1.79779 1.81042 1.83996 1.87653 1.96694 2.01545 2.02474 2.03399 2.04551 2.07144 2.11397 2.13153 2.18994 2.22793 2.25390 2.26949 2.28015 2.28607 2.30682 2.36583 2.37825 2.40568 2.43836 2.47697 2.52319 2.56982 2.60539 2.61999 2.68984 2.70312 2.72125 2.73202 2.74011 2.75449 2.76188 2.82340 2.83364 2.89100 2.94855 3.07513 3.08884 3.09721 3.09868 3.10744 3.12203 3.12601 3.13692 3.14723 3.16998 3.18068 3.19098 3.20618 3.28422 3.29723 3.30497 3.32333 3.33137 3.33392 3.35143 3.47899 3.51556 3.65859 3.68233 3.71188 3.72596 3.73733 3.78638 3.80070 3.80801 3.81819 3.83881 3.84806 3.87392 3.88317 3.88429 3.90041 3.91144 3.91522 3.92641 3.93741 3.94209 3.96112 3.96982 4.09385 4.21666 4.23915 4.36280 4.65029 4.67202 4.98408 4.99611 5.01895 5.02657 5.04722 5.08752 5.20112 5.32550 5.38262 5.39477 5.40001 5.42949 5.47163 5.55282 5.64502 5.65120 5.66826 5.68387 5.69544 5.71568 5.74312 6.30507 6.32940 6.33962 6.38495 6.43348 6.44883 6.46327 6.62022 6.67132 14.55237 49.87224 49.88267 49.89296 49.92168 49.93841 49.95323 49.98244 66.82793 66.84769 66.85068 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 -0.681690 0.480244 0.492497 0.441801 -0.726969 0.318091 -0.862128 0.495196 0.398943 0.360052 -0.726539 0.317394 -0.649264 0.348223 0.319064 -0.743042 0.393976 0.378561 -0.696318 0.383508 0.311435 1.092505 -0.436754 -0.517773 -0.491012 -0.00000 1.33555730e+00 1.90669699e+00 -6.13606190e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3946 4.8463 -1.5596 6.1191 -68.9569 -88.4954 -63.1681 -1.3380 -11.3439 -11.8591 4.5832 -14.9553 10.3720 -1.3380 -11.3439 -11.8591 53.2294 -13.1407 -38.6365 -10.7498 33.5648 15.6159 -3.7991 20.6035 -29.5925 6.3951 -1316.5990 -1215.0064 -487.8287 24.9081 -33.4066 -0.5707 -68.9127 -76.1274 -38.2479 -531.8183 -317.5831 -262.2036 -68.6725 6.9255 29.4999 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0765298 4.427E-9 2.803E-5 3.9426942,5.5531031,-9.4957973,-10.9801065,4.3276295,6.2963718 C01 [X(B1F3H14O7)] 1.8859458 -0.43299 -1.4322875 -0.000022356 -0.000001420 0.000007381 -0.000010309 -0.000012540 -0.000006752 0.000003338 0.000009505 -0.000004571 0.000011394 -0.000022774 0.000011576 -0.000011171 0.000030737 -0.000047323 -0.000016483 0.000002903 0.000014944 0.000013796 -0.000014188 -0.000029108 -0.000042569 0.000025916 0.000025553 0.000022007 0.000004425 0.000010248 -0.000017346 -0.000028397 0.000014291 -0.000029779 0.000012716 0.000022853 0.000006269 -0.000028299 0.000004055 -0.000021425 0.000028463 0.000001417 0.000024808 0.000032079 -0.000017483 0.000028814 -0.000000801 -0.000023587 -0.000035270 -0.000061213 -0.000025701 0.000017337 0.000053253 0.000023503 0.000045805 0.000065991 0.000026866 -0.000037775 -0.000013993 0.000045102 0.000011857 -0.000003099 -0.000048168 0.000026622 0.000033595 -0.000009539 -0.000016154 -0.000074981 0.000042046 0.000064178 -0.000000410 -0.000003496 -0.000003839 0.000013499 -0.000008193 -0.000011751 -0.000050968 -0.000025914 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:.4807,1.9867,-.3732;.765,1.8166,.604;1.1088,1.4592,-.9994;1.7372,.8428,2.1186;3.0582,-.2996,2.0561;3.8727,.15,1.798;-1.7001,.5909,-.565;-.4157,1.5187,-.4608;2.7743,-.7971,1.2588;-2.503,1.127,-.57;.969,1.4628,2.0728;.1807,.9092,2.2038;2.0089,-1.54,-.1768;2.2787,-2.4357,-.4173;1.0453,-1.5797,-.0418;1.8393,.5517,-1.9948;1.055,.2725,-2.5207;2.0414,-.2305,-1.438;-.621,-.0737,-3.0939;-1.0849,.0887,-2.2479;-.7434,-1.0149,-3.2696;-1.7539,-.4685,.432;-3.0194,-1.0834,.4706;-.7664,-1.4385,.0932;-1.4523,.0211,1.7411; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF50 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:.4807,1.9867,-.3732;.765,1.8166,.604;1.1088,1.4592,-.9994;1.7372,.8428,2.1186;3.0582,-.2996,2.0561;3.8727,.15,1.798;-1.7001,.5909,-.565;-.4157,1.5187,-.4608;2.7743,-.7971,1.2588;-2.503,1.127,-.57;.969,1.4628,2.0728;.1807,.9092,2.2038;2.0089,-1.54,-.1768;2.2787,-2.4357,-.4173;1.0453,-1.5797,-.0418;1.8393,.5517,-1.9948;1.055,.2725,-2.5207;2.0414,-.2305,-1.438;-.621,-.0737,-3.0939;-1.0849,.0887,-2.2479;-.7434,-1.0149,-3.2696;-1.7539,-.4685,.432;-3.0194,-1.0834,.4706;-.7664,-1.4385,.0931;-1.4523,.0211,1.7411; Optimization 7H2O-BF3/ CONF50 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/CONF50/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 7 7 7 9 11 13 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 5 11 6 9 8 10 22 13 12 14 15 18 17 18 19 20 21 23 24 25 1.0319 1.0319 1.015 1.5245 1.5324 1.7476 0.9882 0.9654 0.9817 1.5879 0.9655 1.4558 1.7885 0.9722 0.9658 0.9738 1.8184 0.9847 0.9811 1.8048 0.9785 0.9653 1.4075 1.4251 1.4298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 4 4 6 8 8 10 2 2 4 9 9 9 14 14 15 3 3 17 13 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 18 19 19 19 22 22 22 22 22 22 3 8 8 6 9 9 10 22 22 4 12 12 14 15 18 15 18 18 17 18 18 16 20 21 21 23 24 25 24 25 25 108.8308 104.4231 104.4464 110.0509 98.1461 105.2397 110.3963 114.2155 112.1398 107.1131 98.8299 105.4701 117.745 109.219 104.4739 105.8512 119.3497 98.2272 97.7618 101.6383 103.9486 164.5874 97.6902 111.2592 105.0147 111.7101 107.8654 111.7225 109.4024 108.312 107.7342 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 1 5 16 1 1 5 1 5 16 2 3 4 8 9 17 2 3 4 8 9 17 11 16 11 7 13 19 11 16 11 7 13 19 13 5 3 12 1 8 13 5 3 12 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.4276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.4863 175.3396 176.3887 171.7333 164.6255 189.0361 171.4689 177.8708 187.5914 184.8951 181.9317 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 4 4 4 6 6 6 8 8 8 10 10 10 9 14 15 3 3 18 18 3 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 16 16 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 18 18 18 19 19 19 19 18 18 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 14 15 18 14 15 18 23 24 25 23 24 25 16 16 16 20 21 20 21 13 13 105.571 -22.5926 -142.1521 89.6842 2.6014 -105.7043 112.0193 3.7136 134.4905 29.3262 25.1185 -80.0458 68.1895 171.4987 -40.6552 62.6541 -160.2689 -39.8275 63.0585 87.8324 -151.7261 -48.8402 168.0675 -71.6666 46.557 41.5162 161.7821 -79.9943 -83.641 142.1923 28.7439 -27.6392 -135.1982 73.8858 -33.6732 29.2954 -71.8464 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00059 0.00155 0.00257 0.00282 0.00421 0.00425 0.00512 0.00640 0.00682 0.00760 0.00783 0.00895 0.01078 0.01146 0.01223 0.01273 0.01386 0.01474 0.01532 0.01606 0.01913 0.02078 0.02296 0.02338 0.02521 0.02724 0.02853 0.03056 0.03376 0.03379 0.03586 0.04317 0.04503 0.04788 0.05646 0.06073 0.06610 0.06801 0.07262 0.08404 0.08587 0.09188 0.09603 0.13279 0.15671 0.17091 0.18559 0.22836 0.26598 0.27448 0.32585 0.33597 0.34909 0.36842 0.38649 0.43882 0.44635 0.45941 0.46068 0.46365 0.48292 0.49037 0.52440 0.52557 0.52571 0.52674 0.87517 1.11963 Angle between quadratic step and forces= 81.84 degrees. 1 2 3 0.00179912 0.00000549 0.00000000 0.00000286 0.00000116 0.00000116 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 1.94999 1.94993 1.91811 2.88081 2.89574 3.30248 1.86748 1.82438 1.85521 3.00066 1.82447 2.75099 3.37970 1.83727 1.82513 1.84030 3.43631 1.86088 1.85404 3.41061 1.84907 1.82419 2.65971 2.69310 2.70200 1.89946 1.82253 1.82293 1.92075 1.71297 1.83678 1.92678 1.99344 1.95721 1.86948 1.72491 1.84080 2.05504 1.90623 1.82341 1.84745 2.08304 1.71439 1.70627 1.77392 1.81425 2.87259 1.70502 1.94184 1.83285 1.94971 1.88261 1.94993 1.90943 1.89040 1.88032 3.13160 3.20244 3.06025 3.07856 2.99731 2.87326 3.29930 2.99270 3.10443 3.27409 3.22703 3.17531 1.84256 -0.39432 -2.48102 1.56529 0.04540 -1.84489 1.95511 0.06482 2.34730 0.51184 0.43840 -1.39706 1.19013 2.99322 -0.70957 1.09352 -2.79722 -0.69512 1.10058 1.53297 -2.64812 -0.85242 2.93333 -1.25082 0.81257 0.72459 2.82363 -1.39616 -1.45981 2.48172 0.50168 -0.48240 -2.35965 1.28955 -0.58771 0.51130 -1.25396 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00005 -0.00003 -0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00014 0.00004 0.00080 -0.00022 -0.00121 0.00011 -0.00006 -0.00003 0.00009 0.00001 0.00020 -0.00091 -0.00001 -0.00002 -0.00003 -0.00116 -0.00009 0.00001 0.00032 -0.00012 -0.00005 -0.00023 -0.00008 -0.00014 -0.00035 -0.00000 0.00032 0.00178 0.00078 0.00020 -0.00000 0.00057 -0.00029 0.00030 -0.00033 -0.00036 0.00015 0.00175 -0.00043 0.00009 -0.00203 0.00100 -0.00050 -0.00056 0.00026 0.00004 0.00036 -0.00169 0.00011 -0.00013 -0.00003 0.00008 0.00008 -0.00003 0.00003 0.00017 -0.00119 0.00059 -0.00001 -0.00105 0.00061 0.00010 0.00012 -0.00153 0.00084 0.00019 -0.00040 0.00063 0.00035 0.00020 -0.00008 -0.00024 0.00020 0.00004 0.00047 -0.00101 -0.00113 -0.00099 -0.00111 0.00214 0.00159 0.00107 0.00052 -0.00416 -0.00228 -0.00094 -0.00622 -0.00434 -0.00300 -0.00165 -0.00165 -0.00158 -0.00189 -0.00188 -0.00182 -0.01283 -0.01077 -0.01074 0.00044 0.00034 -0.00017 -0.00026 0.01202 0.01265 -0.00015 0.00014 0.00004 0.00080 -0.00022 -0.00121 0.00011 -0.00006 -0.00003 0.00009 0.00001 0.00020 -0.00091 -0.00001 -0.00002 -0.00003 -0.00116 -0.00009 0.00001 0.00032 -0.00012 -0.00005 -0.00023 -0.00008 -0.00014 -0.00035 -0.00000 0.00032 0.00178 0.00078 0.00020 -0.00000 0.00057 -0.00029 0.00030 -0.00033 -0.00036 0.00015 0.00175 -0.00044 0.00009 -0.00203 0.00100 -0.00050 -0.00056 0.00026 0.00003 0.00036 -0.00169 0.00011 -0.00013 -0.00003 0.00008 0.00008 -0.00003 0.00003 0.00017 -0.00119 0.00059 -0.00001 -0.00105 0.00061 0.00009 0.00012 -0.00153 0.00084 0.00019 -0.00040 0.00063 0.00035 0.00020 -0.00008 -0.00024 0.00020 0.00004 0.00047 -0.00101 -0.00113 -0.00099 -0.00111 0.00214 0.00159 0.00107 0.00052 -0.00416 -0.00228 -0.00095 -0.00622 -0.00434 -0.00301 -0.00165 -0.00165 -0.00158 -0.00189 -0.00188 -0.00182 -0.01283 -0.01077 -0.01074 0.00044 0.00035 -0.00017 -0.00026 0.01202 0.01265 1.94984 1.95007 1.91815 2.88161 2.89551 3.30127 1.86759 1.82432 1.85517 3.00075 1.82448 2.75119 3.37879 1.83726 1.82511 1.84027 3.43515 1.86079 1.85405 3.41094 1.84895 1.82414 2.65949 2.69302 2.70186 1.89910 1.82253 1.82325 1.92253 1.71375 1.83698 1.92678 1.99401 1.95692 1.86978 1.72458 1.84044 2.05519 1.90798 1.82298 1.84754 2.08102 1.71538 1.70577 1.77336 1.81451 2.87262 1.70538 1.94015 1.83296 1.94958 1.88258 1.95001 1.90952 1.89037 1.88035 3.13178 3.20125 3.06084 3.07856 2.99626 2.87387 3.29940 2.99282 3.10290 3.27493 3.22722 3.17491 1.84319 -0.39396 -2.48082 1.56521 0.04517 -1.84469 1.95514 0.06529 2.34629 0.51071 0.43741 -1.39817 1.19227 2.99481 -0.70850 1.09404 -2.80138 -0.69740 1.09963 1.52674 -2.65246 -0.85543 2.93168 -1.25247 0.81099 0.72271 2.82175 -1.39798 -1.47264 2.47095 0.49094 -0.48196 -2.35931 1.28938 -0.58797 0.52332 -1.24130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000016 0.006644 0.001798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.402297e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 813.0639492222 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) -0.0268424943 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.031890 0.000000 1.031860 1.678360 0.000000 3.015992 2.046259 3.239865 0.000000 4.215685 3.441707 4.028627 1.747596 0.000000 4.426397 3.722975 4.144747 2.267823 0.965418 0.000000 2.596347 2.990973 2.971923 4.368065 5.504961 6.069099 0.000000 1.015021 1.617663 1.617894 3.427117 4.659313 5.036462 1.587881 0.000000 3.958945 3.361125 3.600604 2.122287 0.981733 1.547286 5.027220 4.300712 0.000000 3.111313 3.540310 3.652319 5.028736 6.313357 6.871028 0.965468 2.126515 5.907324 0.000000 2.548687 1.524458 3.075369 0.988227 2.733333 3.198451 3.852617 2.887885 3.004812 4.376305 0.000000 2.809325 1.929831 3.380046 1.560258 3.124623 3.791028 3.362323 2.797801 3.245231 3.865699 0.972242 0.000000 3.848573 3.663839 3.237661 3.319678 2.761404 3.198366 4.295124 3.913466 1.788462 5.255942 3.893460 3.874069 0.000000 4.774074 4.627734 4.108266 4.179952 3.359743 3.759498 5.001251 4.785265 2.395762 5.964948 4.807693 4.739192 0.965819 0.000000 3.625943 3.468480 3.186838 3.318808 3.176761 3.790906 3.538652 3.451090 2.300788 4.493926 3.705995 3.461946 0.973845 1.547575 0.000000 2.556253 3.083492 1.532358 4.124906 4.315068 4.322178 3.817471 2.893654 3.644024 4.606149 4.258245 4.528503 2.776521 3.406735 2.997862 0.000000 2.807068 3.497426 1.930134 4.723678 5.028602 5.158052 3.393540 2.821124 4.287682 4.146596 4.745946 4.846715 3.112714 3.640874 3.094384 0.984737 0.000000 2.912942 3.160630 1.979214 3.727449 3.639716 3.737710 3.928764 3.170451 2.851478 4.821556 4.042652 4.245497 1.818418 2.441531 2.182162 0.981116 1.548572 0.000000 3.586234 4.378258 3.119115 5.794067 6.333282 6.646388 2.828663 3.083984 5.567554 3.369523 5.619973 5.447486 4.192439 4.599137 3.789455 2.766303 1.804818 3.139250 0.000000 3.093196 3.813310 2.872159 5.253470 5.986715 6.399306 1.860772 2.384575 5.289164 2.429833 4.977467 4.700290 4.063785 4.586722 3.491155 2.971494 2.165050 3.245252 0.978486 0.000000 4.347103 5.029728 3.834828 6.215883 6.582352 6.953162 3.287637 3.796832 5.738323 3.869355 6.132960 5.874942 4.173346 4.391787 3.733235 3.278732 2.335087 3.424203 0.965319 1.542297 0.000000 3.416113 3.405315 3.736306 4.092866 5.081606 5.822961 1.455762 2.556734 4.614808 2.027497 3.719744 2.963072 3.959527 4.566543 3.048758 4.454386 4.142140 4.237688 3.724501 2.817795 3.875831 0.000000 4.731574 4.769612 5.066264 5.389872 6.329711 7.126251 2.369815 3.797014 5.854067 2.497038 4.995763 4.149055 5.090315 5.539554 4.126782 5.688426 5.233166 5.475508 4.413317 3.536346 4.378775 1.407459 0.000000 3.674807 3.633374 3.620259 3.946399 4.447189 5.191367 2.328766 3.028957 3.782387 3.168157 3.917654 3.295935 2.790227 3.244602 1.822151 3.887114 3.616157 3.418626 3.470065 2.813225 3.389424 1.425125 2.311835 0.000000 3.474269 3.071362 4.017191 3.315177 4.532873 5.326838 2.388401 2.857619 4.332044 2.769166 2.837505 1.915545 4.253912 4.961365 3.461164 5.007341 4.951021 4.730354 4.906945 4.006476 5.165635 1.429837 2.299990 2.305817 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:.511,.5439,1.9463;1.046,-.313,1.7355;.8725,1.3142,1.3626;2.3064,-1.5013,.6463;3.4256,-1.0827,-.6289;4.1733,-.592,-.2652;-1.7661,.0714,.7919;-.4164,.3601,1.5771;2.873,-.4109,-1.084;-2.4753,-.145,1.4102;1.6273,-1.667,1.3448;.8568,-2.0306,.8764;1.652,.7281,-1.7247;1.7453,1.0188,-2.641;.7698,.3203,-1.6635;1.185,2.4602,.3945;.2574,2.732,.2063;1.456,1.9703,-.4112;-1.5394,2.7907,.0466;-1.7195,1.8501,.2473;-1.8054,2.9053,-.8742;-1.6405,-.9192,-.2674;-2.8981,-1.333,-.745;-.9003,-.3288,-1.3326;-.924,-2.0759,.172; 0.7431310 0.5707422 0.4520383 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= 1.52D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076529810492 -860.076529810 1 8.572815950324e+02 -3.664685833005e+03 1.134279863711e+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= 3.59D+01 1.09D+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= 1.66D+00 1.51D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.85D-02 2.15D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.06D-04 7.23D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.84D-07 3.80D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.05D-10 1.17D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.53D-13 3.65D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.96D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.892 -0.611 94.199 -1.048 -2.491 90.190 92.308 0.402 87.827 -0.525 -2.541 85.828 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4137.100S Tue Apr 25 11:25:49 2023 -24.64827 -24.64340 -24.64063 -19.17490 -19.14145 -19.13163 -19.13123 -19.12762 -19.12713 -19.12693 -6.85834 -1.19895 -1.15709 -1.15264 -1.08028 -1.03308 -1.02521 -1.01961 -1.01594 -1.00765 -1.00484 -0.58243 -0.57272 -0.56812 -0.55085 -0.54413 -0.53687 -0.53540 -0.53084 -0.52334 -0.50107 -0.49736 -0.44512 -0.43563 -0.42356 -0.42071 -0.41817 -0.41272 -0.40742 -0.40311 -0.39131 -0.38813 -0.38308 -0.37094 -0.36318 -0.33859 -0.33443 -0.33325 -0.32909 -0.32527 -0.32367 -0.00524 0.02019 0.02617 0.03238 0.06217 0.06972 0.07723 0.09078 0.10619 0.12063 0.12278 0.13047 0.13363 0.14178 0.14812 0.15132 0.15987 0.16645 0.16983 0.17512 0.18209 0.18765 0.19747 0.20131 0.20598 0.22068 0.22479 0.23160 0.23820 0.24222 0.24582 0.25032 0.25498 0.25798 0.27136 0.27431 0.27710 0.28062 0.28249 0.28773 0.29143 0.29874 0.30276 0.30401 0.31073 0.31499 0.32245 0.33632 0.35389 0.35949 0.37316 0.38699 0.40995 0.41665 0.42988 0.44985 0.46230 0.47677 0.48345 0.49401 0.50108 0.50489 0.51591 0.52401 0.53595 0.54130 0.56591 0.56817 0.57449 0.59386 0.59721 0.60930 0.62550 0.62759 0.65062 0.65426 0.67334 0.67885 0.69316 0.78058 0.93283 0.94299 0.94508 0.96144 0.97909 0.98852 0.99803 1.00214 1.00836 1.01703 1.02843 1.03544 1.05144 1.06947 1.08420 1.09240 1.09700 1.10862 1.11387 1.12560 1.14684 1.16830 1.18234 1.21681 1.23527 1.25088 1.25676 1.28542 1.29321 1.31040 1.31457 1.32848 1.34671 1.35210 1.35906 1.36392 1.37220 1.38329 1.38853 1.40156 1.41186 1.42499 1.43593 1.43924 1.45449 1.46747 1.47421 1.48388 1.50094 1.51005 1.53335 1.54062 1.55062 1.56226 1.57343 1.60612 1.62640 1.63041 1.65347 1.68086 1.69740 1.71585 1.72700 1.74759 1.76635 1.79779 1.81042 1.83996 1.87653 1.96694 2.01545 2.02474 2.03399 2.04551 2.07144 2.11397 2.13153 2.18994 2.22793 2.25390 2.26949 2.28015 2.28607 2.30682 2.36583 2.37825 2.40568 2.43836 2.47697 2.52319 2.56982 2.60539 2.61999 2.68984 2.70312 2.72125 2.73202 2.74011 2.75449 2.76188 2.82340 2.83364 2.89100 2.94855 3.07513 3.08884 3.09721 3.09868 3.10744 3.12203 3.12601 3.13692 3.14723 3.16998 3.18068 3.19098 3.20618 3.28422 3.29723 3.30497 3.32333 3.33137 3.33392 3.35143 3.47899 3.51556 3.65859 3.68233 3.71188 3.72596 3.73733 3.78638 3.80070 3.80801 3.81819 3.83881 3.84806 3.87392 3.88317 3.88429 3.90041 3.91144 3.91522 3.92641 3.93741 3.94209 3.96112 3.96982 4.09385 4.21666 4.23915 4.36280 4.65029 4.67202 4.98408 4.99611 5.01895 5.02657 5.04722 5.08752 5.20112 5.32550 5.38262 5.39477 5.40001 5.42949 5.47163 5.55282 5.64502 5.65120 5.66826 5.68387 5.69544 5.71568 5.74312 6.30507 6.32940 6.33962 6.38495 6.43348 6.44883 6.46327 6.62022 6.67132 14.55237 49.87224 49.88267 49.89296 49.92168 49.93841 49.95323 49.98244 66.82793 66.84769 66.85068 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 -0.681690 0.480244 0.492496 0.441801 -0.726969 0.318091 -0.862128 0.495196 0.398943 0.360052 -0.726540 0.317394 -0.649264 0.348223 0.319064 -0.743042 0.393976 0.378561 -0.696318 0.383508 0.311435 1.092506 -0.436754 -0.517774 -0.491012 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 0.786246 -0.009935 -0.502075 0.032656 0.018023 0.029495 -0.001375 1.092506 -0.436754 -0.517774 -0.491012 0.00000 1.33555732e+00 1.90669674e+00 -6.13606027e-01 9.78921390e+01 -6.11216333e-01 9.41987793e+01 -1.04792639e+00 -2.49051834e+00 9.01902415e+01 -10.9734 -0.0008 -0.0007 0.0007 10.9404 15.0520 29.7098 49.5139 51.8209 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 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-0.000016494 0.000002893 0.000014949 0.000013789 -0.000014229 -0.000029078 -0.000042519 0.000025953 0.000025552 0.000022014 0.000004433 0.000010259 -0.000017355 -0.000028390 0.000014288 -0.000029778 0.000012732 0.000022871 0.000006253 -0.000028308 0.000004056 -0.000021440 0.000028454 0.000001410 0.000024803 0.000032090 -0.000017480 0.000028833 -0.000000803 -0.000023590 -0.000035247 -0.000061199 -0.000025720 0.000017319 0.000053247 0.000023495 0.000045808 0.000065971 0.000026882 -0.000037771 -0.000013990 0.000045100 0.000011855 -0.000003097 -0.000048165 0.000026623 0.000033592 -0.000009539 -0.000016153 -0.000074973 0.000042079 0.000064220 -0.000000392 -0.000003500 -0.000003863 0.000013520 -0.000008185 -0.000011762 -0.000050990 -0.000025976 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:.4807,1.9867,-.3732;.765,1.8166,.604;1.1088,1.4592,-.9994;1.7372,.8428,2.1186;3.0582,-.2996,2.0561;3.8727,.15,1.798;-1.7001,.5909,-.565;-.4157,1.5187,-.4608;2.7743,-.7971,1.2588;-2.503,1.127,-.57;.969,1.4628,2.0728;.1807,.9092,2.2038;2.0089,-1.54,-.1768;2.2787,-2.4357,-.4173;1.0453,-1.5797,-.0418;1.8393,.5517,-1.9948;1.055,.2725,-2.5207;2.0414,-.2305,-1.438;-.621,-.0737,-3.0939;-1.0849,.0887,-2.2479;-.7434,-1.0149,-3.2696;-1.7539,-.4685,.432;-3.0194,-1.0834,.4706;-.7664,-1.4385,.0932;-1.4523,.0211,1.7411; 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:.4807,1.9867,-.3732;.765,1.8166,.604;1.1088,1.4592,-.9994;1.7372,.8428,2.1186;3.0582,-.2996,2.0561;3.8727,.15,1.798;-1.7001,.5909,-.565;-.4157,1.5187,-.4608;2.7743,-.7971,1.2588;-2.503,1.127,-.57;.969,1.4628,2.0728;.1807,.9092,2.2038;2.0089,-1.54,-.1768;2.2787,-2.4357,-.4173;1.0453,-1.5797,-.0418;1.8393,.5517,-1.9948;1.055,.2725,-2.5207;2.0414,-.2305,-1.438;-.621,-.0737,-3.0939;-1.0849,.0887,-2.2479;-.7434,-1.0149,-3.2696;-1.7539,-.4685,.432;-3.0194,-1.0834,.4706;-.7664,-1.4385,.0931;-1.4523,.0211,1.7411; 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/ CONF50 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 51 813.0639492222 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) -0.0268424943 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031890 0.000000 1.031860 1.678360 0.000000 3.015992 2.046259 3.239865 0.000000 4.215685 3.441707 4.028627 1.747596 0.000000 4.426397 3.722975 4.144747 2.267823 0.965418 0.000000 2.596347 2.990973 2.971923 4.368065 5.504961 6.069099 0.000000 1.015021 1.617663 1.617894 3.427117 4.659313 5.036462 1.587881 0.000000 3.958945 3.361125 3.600604 2.122287 0.981733 1.547286 5.027220 4.300712 0.000000 3.111313 3.540310 3.652319 5.028736 6.313357 6.871028 0.965468 2.126515 5.907324 0.000000 2.548687 1.524458 3.075369 0.988227 2.733333 3.198451 3.852617 2.887885 3.004812 4.376305 0.000000 2.809325 1.929831 3.380046 1.560258 3.124623 3.791028 3.362323 2.797801 3.245231 3.865699 0.972242 0.000000 3.848573 3.663839 3.237661 3.319678 2.761404 3.198366 4.295124 3.913466 1.788462 5.255942 3.893460 3.874069 0.000000 4.774074 4.627734 4.108266 4.179952 3.359743 3.759498 5.001251 4.785265 2.395762 5.964948 4.807693 4.739192 0.965819 0.000000 3.625943 3.468480 3.186838 3.318808 3.176761 3.790906 3.538652 3.451090 2.300788 4.493926 3.705995 3.461946 0.973845 1.547575 0.000000 2.556253 3.083492 1.532358 4.124906 4.315068 4.322178 3.817471 2.893654 3.644024 4.606149 4.258245 4.528503 2.776521 3.406735 2.997862 0.000000 2.807068 3.497426 1.930134 4.723678 5.028602 5.158052 3.393540 2.821124 4.287682 4.146596 4.745946 4.846715 3.112714 3.640874 3.094384 0.984737 0.000000 2.912942 3.160630 1.979214 3.727449 3.639716 3.737710 3.928764 3.170451 2.851478 4.821556 4.042652 4.245497 1.818418 2.441531 2.182162 0.981116 1.548572 0.000000 3.586234 4.378258 3.119115 5.794067 6.333282 6.646388 2.828663 3.083984 5.567554 3.369523 5.619973 5.447486 4.192439 4.599137 3.789455 2.766303 1.804818 3.139250 0.000000 3.093196 3.813310 2.872159 5.253470 5.986715 6.399306 1.860772 2.384575 5.289164 2.429833 4.977467 4.700290 4.063785 4.586722 3.491155 2.971494 2.165050 3.245252 0.978486 0.000000 4.347103 5.029728 3.834828 6.215883 6.582352 6.953162 3.287637 3.796832 5.738323 3.869355 6.132960 5.874942 4.173346 4.391787 3.733235 3.278732 2.335087 3.424203 0.965319 1.542297 0.000000 3.416113 3.405315 3.736306 4.092866 5.081606 5.822961 1.455762 2.556734 4.614808 2.027497 3.719744 2.963072 3.959527 4.566543 3.048758 4.454386 4.142140 4.237688 3.724501 2.817795 3.875831 0.000000 4.731574 4.769612 5.066264 5.389872 6.329711 7.126251 2.369815 3.797014 5.854067 2.497038 4.995763 4.149055 5.090315 5.539554 4.126782 5.688426 5.233166 5.475508 4.413317 3.536346 4.378775 1.407459 0.000000 3.674807 3.633374 3.620259 3.946399 4.447189 5.191367 2.328766 3.028957 3.782387 3.168157 3.917654 3.295935 2.790227 3.244602 1.822151 3.887114 3.616157 3.418626 3.470065 2.813225 3.389424 1.425125 2.311835 0.000000 3.474269 3.071362 4.017191 3.315177 4.532873 5.326838 2.388401 2.857619 4.332044 2.769166 2.837505 1.915545 4.253912 4.961365 3.461164 5.007341 4.951021 4.730354 4.906945 4.006476 5.165635 1.429837 2.299990 2.305817 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:.511,.5439,1.9463;1.046,-.313,1.7355;.8725,1.3142,1.3626;2.3064,-1.5013,.6463;3.4256,-1.0827,-.6289;4.1733,-.592,-.2652;-1.7661,.0714,.7919;-.4164,.3601,1.5771;2.873,-.4109,-1.084;-2.4753,-.145,1.4102;1.6273,-1.667,1.3448;.8568,-2.0306,.8764;1.652,.7281,-1.7247;1.7453,1.0188,-2.641;.7698,.3203,-1.6635;1.185,2.4602,.3945;.2574,2.732,.2063;1.456,1.9703,-.4112;-1.5394,2.7907,.0466;-1.7195,1.8501,.2473;-1.8054,2.9053,-.8742;-1.6405,-.9192,-.2674;-2.8981,-1.333,-.745;-.9003,-.3288,-1.3326;-.924,-2.0759,.172; 0.7431310 0.5707422 0.4520383 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= 1.52D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076529810495 -860.076529810 1 8.572815965676e+02 -3.664685831402e+03 1.134279860573e+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. PT103.600S Tue Apr 25 11:26:04 2023 -24.64827 -24.64340 -24.64063 -19.17490 -19.14145 -19.13163 -19.13123 -19.12762 -19.12713 -19.12693 -6.85834 -1.19895 -1.15709 -1.15264 -1.08028 -1.03308 -1.02521 -1.01961 -1.01594 -1.00765 -1.00484 -0.58243 -0.57272 -0.56812 -0.55085 -0.54413 -0.53687 -0.53540 -0.53084 -0.52334 -0.50107 -0.49736 -0.44512 -0.43563 -0.42356 -0.42071 -0.41817 -0.41272 -0.40742 -0.40311 -0.39131 -0.38813 -0.38308 -0.37094 -0.36318 -0.33859 -0.33443 -0.33325 -0.32909 -0.32527 -0.32367 -0.00524 0.02019 0.02617 0.03238 0.06217 0.06972 0.07723 0.09078 0.10619 0.12063 0.12278 0.13047 0.13363 0.14178 0.14812 0.15132 0.15987 0.16645 0.16983 0.17512 0.18209 0.18765 0.19747 0.20131 0.20598 0.22068 0.22479 0.23160 0.23820 0.24222 0.24582 0.25032 0.25498 0.25798 0.27136 0.27431 0.27710 0.28062 0.28249 0.28773 0.29143 0.29874 0.30276 0.30401 0.31073 0.31499 0.32245 0.33632 0.35389 0.35949 0.37316 0.38699 0.40995 0.41665 0.42988 0.44985 0.46230 0.47677 0.48345 0.49401 0.50108 0.50489 0.51591 0.52401 0.53595 0.54130 0.56591 0.56817 0.57449 0.59386 0.59721 0.60930 0.62550 0.62759 0.65062 0.65426 0.67334 0.67885 0.69316 0.78058 0.93283 0.94299 0.94508 0.96144 0.97909 0.98852 0.99803 1.00214 1.00836 1.01703 1.02843 1.03544 1.05144 1.06947 1.08420 1.09240 1.09700 1.10862 1.11387 1.12560 1.14684 1.16830 1.18234 1.21681 1.23527 1.25088 1.25676 1.28542 1.29321 1.31040 1.31457 1.32848 1.34671 1.35210 1.35906 1.36392 1.37220 1.38329 1.38853 1.40156 1.41186 1.42499 1.43593 1.43924 1.45449 1.46747 1.47421 1.48388 1.50094 1.51005 1.53335 1.54062 1.55062 1.56226 1.57343 1.60612 1.62640 1.63041 1.65347 1.68086 1.69740 1.71585 1.72700 1.74759 1.76635 1.79779 1.81042 1.83996 1.87653 1.96694 2.01545 2.02474 2.03399 2.04551 2.07144 2.11397 2.13153 2.18994 2.22793 2.25390 2.26949 2.28015 2.28607 2.30682 2.36583 2.37825 2.40568 2.43836 2.47697 2.52319 2.56982 2.60539 2.61999 2.68984 2.70312 2.72125 2.73202 2.74011 2.75449 2.76188 2.82340 2.83364 2.89100 2.94855 3.07513 3.08884 3.09721 3.09868 3.10744 3.12203 3.12601 3.13692 3.14723 3.16998 3.18068 3.19098 3.20618 3.28422 3.29723 3.30497 3.32333 3.33137 3.33392 3.35143 3.47899 3.51556 3.65859 3.68233 3.71188 3.72596 3.73733 3.78638 3.80070 3.80801 3.81819 3.83881 3.84806 3.87392 3.88317 3.88429 3.90041 3.91144 3.91522 3.92641 3.93741 3.94209 3.96112 3.96982 4.09385 4.21666 4.23915 4.36280 4.65029 4.67202 4.98408 4.99611 5.01895 5.02657 5.04722 5.08752 5.20112 5.32550 5.38262 5.39477 5.40001 5.42949 5.47163 5.55282 5.64502 5.65120 5.66826 5.68387 5.69544 5.71568 5.74312 6.30507 6.32940 6.33962 6.38495 6.43348 6.44883 6.46327 6.62022 6.67132 14.55237 49.87224 49.88267 49.89296 49.92168 49.93841 49.95323 49.98244 66.82793 66.84769 66.85068 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 -0.681690 0.480244 0.492497 0.441801 -0.726969 0.318091 -0.862128 0.495196 0.398943 0.360052 -0.726539 0.317394 -0.649264 0.348223 0.319064 -0.743042 0.393976 0.378561 -0.696318 0.383508 0.311435 1.092505 -0.436754 -0.517773 -0.491012 -0.00000 3.3946 4.8463 -1.5596 6.1191 -68.9569 -88.4954 -63.1681 -1.3380 -11.3438 -11.8591 4.5832 -14.9553 10.3720 -1.3380 -11.3438 -11.8591 53.2294 -13.1406 -38.6365 -10.7498 33.5648 15.6159 -3.7991 20.6035 -29.5925 6.3951 -1316.5990 -1215.0064 -487.8286 24.9081 -33.4066 -0.5707 -68.9127 -76.1274 -38.2479 -531.8183 -317.5831 -262.2036 -68.6725 6.9255 29.4999 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF50water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0765298 RMSD=1.718e-09 Dipole=1.8859458,-0.4329901,-1.4322876 Quadrupole=3.9426944,5.5531031,-9.4957975,-10.9801058,4.3276293,6.2963721 PG=C01 [X(B1F3H14O7)] 0 0.4807436853 1.9866665025 -0.3732304113 0 0.7650443992 1.816577346 0.6040313933 0 1.1087751345 1.459212834 -0.999412168 0 1.7371824107 0.8427780959 2.1185737476 0 3.058221128 -0.2996062839 2.0560827948 0 3.8726676107 0.1499716466 1.7980354539 0 -1.7000715963 0.5908621303 -0.5650461032 0 -0.4156889446 1.518692484 -0.4608473163 0 2.7743249028 -0.7970922624 1.2587688237 0 -2.5029690537 1.1270153436 -0.5700153233 0 0.969048728 1.4628321383 2.072778784 0 0.1806714655 0.9091713132 2.2038348783 0 2.0089218267 -1.5400307187 -0.1767787025 0 2.2787112393 -2.4356807413 -0.4172592671 0 1.0452866647 -1.5796949981 -0.0418401781 0 1.8393375745 0.5516638168 -1.9947782411 0 1.0549824793 0.2724834627 -2.5206607294 0 2.0413775227 -0.2305091738 -1.4380251326 0 -0.6209932536 -0.0736638331 -3.0939454856 0 -1.084941181 0.0887321239 -2.2478869332 0 -0.7434144211 -1.0149338621 -3.2696312433 0 -1.7539161576 -0.4684659836 0.4320334396 0 -3.0193685305 -1.0833543729 0.4705587576 0 -0.7663592275 -1.4384510732 0.0931501396 0 -1.4523080696 0.0211383702 1.7411380867 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:.4807,1.9867,-.3732;.765,1.8166,.604;1.1088,1.4592,-.9994;1.7372,.8428,2.1186;3.0582,-.2996,2.0561;3.8727,.15,1.798;-1.7001,.5909,-.565;-.4157,1.5187,-.4608;2.7743,-.7971,1.2588;-2.503,1.127,-.57;.969,1.4628,2.0728;.1807,.9092,2.2038;2.0089,-1.54,-.1768;2.2787,-2.4357,-.4173;1.0453,-1.5797,-.0418;1.8393,.5517,-1.9948;1.055,.2725,-2.5207;2.0414,-.2305,-1.438;-.621,-.0737,-3.0939;-1.0849,.0887,-2.2479;-.7434,-1.0149,-3.2696;-1.7539,-.4685,.432;-3.0194,-1.0834,.4706;-.7664,-1.4385,.0931;-1.4523,.0211,1.7411; 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/ CONF50 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 51 813.0639492222 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) -0.0268424943 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031890 0.000000 1.031860 1.678360 0.000000 3.015992 2.046259 3.239865 0.000000 4.215685 3.441707 4.028627 1.747596 0.000000 4.426397 3.722975 4.144747 2.267823 0.965418 0.000000 2.596347 2.990973 2.971923 4.368065 5.504961 6.069099 0.000000 1.015021 1.617663 1.617894 3.427117 4.659313 5.036462 1.587881 0.000000 3.958945 3.361125 3.600604 2.122287 0.981733 1.547286 5.027220 4.300712 0.000000 3.111313 3.540310 3.652319 5.028736 6.313357 6.871028 0.965468 2.126515 5.907324 0.000000 2.548687 1.524458 3.075369 0.988227 2.733333 3.198451 3.852617 2.887885 3.004812 4.376305 0.000000 2.809325 1.929831 3.380046 1.560258 3.124623 3.791028 3.362323 2.797801 3.245231 3.865699 0.972242 0.000000 3.848573 3.663839 3.237661 3.319678 2.761404 3.198366 4.295124 3.913466 1.788462 5.255942 3.893460 3.874069 0.000000 4.774074 4.627734 4.108266 4.179952 3.359743 3.759498 5.001251 4.785265 2.395762 5.964948 4.807693 4.739192 0.965819 0.000000 3.625943 3.468480 3.186838 3.318808 3.176761 3.790906 3.538652 3.451090 2.300788 4.493926 3.705995 3.461946 0.973845 1.547575 0.000000 2.556253 3.083492 1.532358 4.124906 4.315068 4.322178 3.817471 2.893654 3.644024 4.606149 4.258245 4.528503 2.776521 3.406735 2.997862 0.000000 2.807068 3.497426 1.930134 4.723678 5.028602 5.158052 3.393540 2.821124 4.287682 4.146596 4.745946 4.846715 3.112714 3.640874 3.094384 0.984737 0.000000 2.912942 3.160630 1.979214 3.727449 3.639716 3.737710 3.928764 3.170451 2.851478 4.821556 4.042652 4.245497 1.818418 2.441531 2.182162 0.981116 1.548572 0.000000 3.586234 4.378258 3.119115 5.794067 6.333282 6.646388 2.828663 3.083984 5.567554 3.369523 5.619973 5.447486 4.192439 4.599137 3.789455 2.766303 1.804818 3.139250 0.000000 3.093196 3.813310 2.872159 5.253470 5.986715 6.399306 1.860772 2.384575 5.289164 2.429833 4.977467 4.700290 4.063785 4.586722 3.491155 2.971494 2.165050 3.245252 0.978486 0.000000 4.347103 5.029728 3.834828 6.215883 6.582352 6.953162 3.287637 3.796832 5.738323 3.869355 6.132960 5.874942 4.173346 4.391787 3.733235 3.278732 2.335087 3.424203 0.965319 1.542297 0.000000 3.416113 3.405315 3.736306 4.092866 5.081606 5.822961 1.455762 2.556734 4.614808 2.027497 3.719744 2.963072 3.959527 4.566543 3.048758 4.454386 4.142140 4.237688 3.724501 2.817795 3.875831 0.000000 4.731574 4.769612 5.066264 5.389872 6.329711 7.126251 2.369815 3.797014 5.854067 2.497038 4.995763 4.149055 5.090315 5.539554 4.126782 5.688426 5.233166 5.475508 4.413317 3.536346 4.378775 1.407459 0.000000 3.674807 3.633374 3.620259 3.946399 4.447189 5.191367 2.328766 3.028957 3.782387 3.168157 3.917654 3.295935 2.790227 3.244602 1.822151 3.887114 3.616157 3.418626 3.470065 2.813225 3.389424 1.425125 2.311835 0.000000 3.474269 3.071362 4.017191 3.315177 4.532873 5.326838 2.388401 2.857619 4.332044 2.769166 2.837505 1.915545 4.253912 4.961365 3.461164 5.007341 4.951021 4.730354 4.906945 4.006476 5.165635 1.429837 2.299990 2.305817 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:.511,.5439,1.9463;1.046,-.313,1.7355;.8725,1.3142,1.3626;2.3064,-1.5013,.6463;3.4256,-1.0827,-.6289;4.1733,-.592,-.2652;-1.7661,.0714,.7919;-.4164,.3601,1.5771;2.873,-.4109,-1.084;-2.4753,-.145,1.4102;1.6273,-1.667,1.3448;.8568,-2.0306,.8764;1.652,.7281,-1.7247;1.7453,1.0188,-2.641;.7698,.3203,-1.6635;1.185,2.4602,.3945;.2574,2.732,.2063;1.456,1.9703,-.4112;-1.5394,2.7907,.0466;-1.7195,1.8501,.2473;-1.8054,2.9053,-.8742;-1.6405,-.9192,-.2674;-2.8981,-1.333,-.745;-.9003,-.3288,-1.3326;-.924,-2.0759,.172; 0.7431310 0.5707422 0.4520383 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= 1.52D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076529810495 -860.076529810 1 8.572815965676e+02 -3.664685831402e+03 1.134279860573e+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 7.8031 158.89 0.0427 0.000 49 52 -0.13996 51 52 0.65520 51 54 0.18325 -859.789772582 2 Singlet-A 7.9353 156.24 0.0239 0.000 48 52 -0.25008 49 52 0.62528 51 52 0.11660 3 Singlet-A 7.9398 156.15 0.0393 0.000 50 52 0.64186 50 53 0.24110 4 Singlet-A 8.1073 152.93 0.0525 0.000 46 52 -0.13013 47 52 -0.18241 48 52 0.59131 49 52 0.22731 49 53 0.10664 5 Singlet-A 8.1116 152.85 0.0798 0.000 46 52 0.18332 46 53 0.11013 47 52 0.59362 47 53 0.15011 48 52 0.19527 6 Singlet-A 8.2566 150.16 0.0597 0.000 46 52 0.62155 46 53 0.13424 47 52 -0.23162 7 Singlet-A 8.6749 142.92 0.0190 0.000 50 52 -0.27859 50 53 0.59015 50 54 -0.15193 50 56 0.16056 8 Singlet-A 8.7219 142.15 0.0035 0.000 48 53 0.17114 49 53 -0.32961 51 53 0.53263 51 54 -0.17453 9 Singlet-A 8.7580 141.57 0.0104 0.000 48 52 -0.15154 48 53 -0.17558 49 53 0.44478 51 52 0.10306 51 53 0.21218 51 54 -0.39541 10 Singlet-A 8.7765 141.27 0.0136 0.000 49 53 0.26834 51 52 -0.14252 51 53 0.37217 51 54 0.47903 11 Singlet-A 8.8650 139.86 0.0556 0.000 45 52 0.67175 45 53 -0.12762 12 Singlet-A 8.9224 138.96 0.0007 0.000 47 52 0.11003 47 53 -0.23263 48 53 0.50989 49 53 0.22925 49 54 -0.28372 13 Singlet-A 8.9541 138.47 0.0191 0.000 46 52 -0.11478 46 53 0.15688 47 52 -0.13712 47 53 0.50048 48 53 0.31557 49 53 0.13188 49 54 0.18113 14 Singlet-A 8.9569 138.42 0.0088 0.000 47 53 -0.29309 48 53 0.15371 48 54 -0.21330 49 54 0.54524 15 Singlet-A 8.9674 138.26 0.0103 0.000 48 54 -0.13039 50 53 0.19429 50 54 0.62465 50 55 -0.11941 16 Singlet-A 9.0567 136.90 0.0217 0.000 44 52 0.23738 46 52 -0.14989 46 53 0.55926 47 53 -0.16521 47 54 0.12532 51 55 -0.10773 17 Singlet-A 9.0736 136.64 0.0049 0.000 44 52 -0.15181 46 53 0.13802 48 55 0.10753 49 55 -0.27276 51 55 0.57018 18 Singlet-A 9.0850 136.47 0.0043 0.000 44 52 0.60369 46 53 -0.16412 51 55 0.25490 19 Singlet-A 9.1034 136.20 0.0003 0.000 44 52 0.12930 48 54 0.60856 49 54 0.19390 50 54 0.10105 51 55 -0.11077 20 Singlet-A 9.1351 135.72 0.0051 0.000 47 54 0.19008 48 53 -0.11951 48 54 0.10348 48 55 -0.20191 49 55 0.54661 51 55 0.24398 PT4069.200S Tue Apr 25 11:35:48 2023 -24.64827 -24.64340 -24.64063 -19.17490 -19.14145 -19.13163 -19.13123 -19.12762 -19.12713 -19.12693 -6.85834 -1.19895 -1.15709 -1.15264 -1.08028 -1.03308 -1.02521 -1.01961 -1.01594 -1.00765 -1.00484 -0.58243 -0.57272 -0.56812 -0.55085 -0.54413 -0.53687 -0.53540 -0.53084 -0.52334 -0.50107 -0.49736 -0.44512 -0.43563 -0.42356 -0.42071 -0.41817 -0.41272 -0.40742 -0.40311 -0.39131 -0.38813 -0.38308 -0.37094 -0.36318 -0.33859 -0.33443 -0.33325 -0.32909 -0.32527 -0.32367 -0.00524 0.02019 0.02617 0.03238 0.06217 0.06972 0.07723 0.09078 0.10619 0.12063 0.12278 0.13047 0.13363 0.14178 0.14812 0.15132 0.15987 0.16645 0.16983 0.17512 0.18209 0.18765 0.19747 0.20131 0.20598 0.22068 0.22479 0.23160 0.23820 0.24222 0.24582 0.25032 0.25498 0.25798 0.27136 0.27431 0.27710 0.28062 0.28249 0.28773 0.29143 0.29874 0.30276 0.30401 0.31073 0.31499 0.32245 0.33632 0.35389 0.35949 0.37316 0.38699 0.40995 0.41665 0.42988 0.44985 0.46230 0.47677 0.48345 0.49401 0.50108 0.50489 0.51591 0.52401 0.53595 0.54130 0.56591 0.56817 0.57449 0.59386 0.59721 0.60930 0.62550 0.62759 0.65062 0.65426 0.67334 0.67885 0.69316 0.78058 0.93283 0.94299 0.94508 0.96144 0.97909 0.98852 0.99803 1.00214 1.00836 1.01703 1.02843 1.03544 1.05144 1.06947 1.08420 1.09240 1.09700 1.10862 1.11387 1.12560 1.14684 1.16830 1.18234 1.21681 1.23527 1.25088 1.25676 1.28542 1.29321 1.31040 1.31457 1.32848 1.34671 1.35210 1.35906 1.36392 1.37220 1.38329 1.38853 1.40156 1.41186 1.42499 1.43593 1.43924 1.45449 1.46747 1.47421 1.48388 1.50094 1.51005 1.53335 1.54062 1.55062 1.56226 1.57343 1.60612 1.62640 1.63041 1.65347 1.68086 1.69740 1.71585 1.72700 1.74759 1.76635 1.79779 1.81042 1.83996 1.87653 1.96694 2.01545 2.02474 2.03399 2.04551 2.07144 2.11397 2.13153 2.18994 2.22793 2.25390 2.26949 2.28015 2.28607 2.30682 2.36583 2.37825 2.40568 2.43836 2.47697 2.52319 2.56982 2.60539 2.61999 2.68984 2.70312 2.72125 2.73202 2.74011 2.75449 2.76188 2.82340 2.83364 2.89100 2.94855 3.07513 3.08884 3.09721 3.09868 3.10744 3.12203 3.12601 3.13692 3.14723 3.16998 3.18068 3.19098 3.20618 3.28422 3.29723 3.30497 3.32333 3.33137 3.33392 3.35143 3.47899 3.51556 3.65859 3.68233 3.71188 3.72596 3.73733 3.78638 3.80070 3.80801 3.81819 3.83881 3.84806 3.87392 3.88317 3.88429 3.90041 3.91144 3.91522 3.92641 3.93741 3.94209 3.96112 3.96982 4.09385 4.21666 4.23915 4.36280 4.65029 4.67202 4.98408 4.99611 5.01895 5.02657 5.04722 5.08752 5.20112 5.32550 5.38262 5.39477 5.40001 5.42949 5.47163 5.55282 5.64502 5.65120 5.66826 5.68387 5.69544 5.71568 5.74312 6.30507 6.32940 6.33962 6.38495 6.43348 6.44883 6.46327 6.62022 6.67132 14.55237 49.87224 49.88267 49.89296 49.92168 49.93841 49.95323 49.98244 66.82793 66.84769 66.85068 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 -0.681690 0.480244 0.492497 0.441801 -0.726969 0.318091 -0.862128 0.495196 0.398943 0.360052 -0.726539 0.317394 -0.649264 0.348223 0.319064 -0.743042 0.393976 0.378561 -0.696318 0.383508 0.311435 1.092505 -0.436754 -0.517773 -0.491012 -0.00000 3.3946 4.8463 -1.5596 6.1191 -68.9569 -88.4954 -63.1681 -1.3380 -11.3438 -11.8591 4.5832 -14.9553 10.3720 -1.3380 -11.3438 -11.8591 53.2294 -13.1406 -38.6365 -10.7498 33.5648 15.6159 -3.7991 20.6035 -29.5925 6.3951 -1316.5990 -1215.0064 -487.8286 24.9081 -33.4066 -0.5707 -68.9127 -76.1274 -38.2479 -531.8183 -317.5831 -262.2036 -68.6725 6.9255 29.4999 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0765298 RMSD=1.718e-09 PG=C01 [X(B1F3H14O7)] 0 0.4807436853 1.9866665025 -0.3732304113 0 0.7650443992 1.816577346 0.6040313933 0 1.1087751345 1.459212834 -0.999412168 0 1.7371824107 0.8427780959 2.1185737476 0 3.058221128 -0.2996062839 2.0560827948 0 3.8726676107 0.1499716466 1.7980354539 0 -1.7000715963 0.5908621303 -0.5650461032 0 -0.4156889446 1.518692484 -0.4608473163 0 2.7743249028 -0.7970922624 1.2587688237 0 -2.5029690537 1.1270153436 -0.5700153233 0 0.969048728 1.4628321383 2.072778784 0 0.1806714655 0.9091713132 2.2038348783 0 2.0089218267 -1.5400307187 -0.1767787025 0 2.2787112393 -2.4356807413 -0.4172592671 0 1.0452866647 -1.5796949981 -0.0418401781 0 1.8393375745 0.5516638168 -1.9947782411 0 1.0549824793 0.2724834627 -2.5206607294 0 2.0413775227 -0.2305091738 -1.4380251326 0 -0.6209932536 -0.0736638331 -3.0939454856 0 -1.084941181 0.0887321239 -2.2478869332 0 -0.7434144211 -1.0149338621 -3.2696312433 0 -1.7539161576 -0.4684659836 0.4320334396 0 -3.0193685305 -1.0833543729 0.4705587576 0 -0.7663592275 -1.4384510732 0.0931501396 0 -1.4523080696 0.0211383702 1.7411380867 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:.4807,1.9867,-.3732;.765,1.8166,.604;1.1088,1.4592,-.9994;1.7372,.8428,2.1186;3.0582,-.2996,2.0561;3.8727,.15,1.798;-1.7001,.5909,-.565;-.4157,1.5187,-.4608;2.7743,-.7971,1.2588;-2.503,1.127,-.57;.969,1.4628,2.0728;.1807,.9092,2.2038;2.0089,-1.54,-.1768;2.2787,-2.4357,-.4173;1.0453,-1.5797,-.0418;1.8393,.5517,-1.9948;1.055,.2725,-2.5207;2.0414,-.2305,-1.438;-.621,-.0737,-3.0939;-1.0849,.0887,-2.2479;-.7434,-1.0149,-3.2696;-1.7539,-.4685,.432;-3.0194,-1.0834,.4706;-.7664,-1.4385,.0931;-1.4523,.0211,1.7411; 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/ CONF50 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 51 813.0639492222 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) -0.0268424943 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031890 0.000000 1.031860 1.678360 0.000000 3.015992 2.046259 3.239865 0.000000 4.215685 3.441707 4.028627 1.747596 0.000000 4.426397 3.722975 4.144747 2.267823 0.965418 0.000000 2.596347 2.990973 2.971923 4.368065 5.504961 6.069099 0.000000 1.015021 1.617663 1.617894 3.427117 4.659313 5.036462 1.587881 0.000000 3.958945 3.361125 3.600604 2.122287 0.981733 1.547286 5.027220 4.300712 0.000000 3.111313 3.540310 3.652319 5.028736 6.313357 6.871028 0.965468 2.126515 5.907324 0.000000 2.548687 1.524458 3.075369 0.988227 2.733333 3.198451 3.852617 2.887885 3.004812 4.376305 0.000000 2.809325 1.929831 3.380046 1.560258 3.124623 3.791028 3.362323 2.797801 3.245231 3.865699 0.972242 0.000000 3.848573 3.663839 3.237661 3.319678 2.761404 3.198366 4.295124 3.913466 1.788462 5.255942 3.893460 3.874069 0.000000 4.774074 4.627734 4.108266 4.179952 3.359743 3.759498 5.001251 4.785265 2.395762 5.964948 4.807693 4.739192 0.965819 0.000000 3.625943 3.468480 3.186838 3.318808 3.176761 3.790906 3.538652 3.451090 2.300788 4.493926 3.705995 3.461946 0.973845 1.547575 0.000000 2.556253 3.083492 1.532358 4.124906 4.315068 4.322178 3.817471 2.893654 3.644024 4.606149 4.258245 4.528503 2.776521 3.406735 2.997862 0.000000 2.807068 3.497426 1.930134 4.723678 5.028602 5.158052 3.393540 2.821124 4.287682 4.146596 4.745946 4.846715 3.112714 3.640874 3.094384 0.984737 0.000000 2.912942 3.160630 1.979214 3.727449 3.639716 3.737710 3.928764 3.170451 2.851478 4.821556 4.042652 4.245497 1.818418 2.441531 2.182162 0.981116 1.548572 0.000000 3.586234 4.378258 3.119115 5.794067 6.333282 6.646388 2.828663 3.083984 5.567554 3.369523 5.619973 5.447486 4.192439 4.599137 3.789455 2.766303 1.804818 3.139250 0.000000 3.093196 3.813310 2.872159 5.253470 5.986715 6.399306 1.860772 2.384575 5.289164 2.429833 4.977467 4.700290 4.063785 4.586722 3.491155 2.971494 2.165050 3.245252 0.978486 0.000000 4.347103 5.029728 3.834828 6.215883 6.582352 6.953162 3.287637 3.796832 5.738323 3.869355 6.132960 5.874942 4.173346 4.391787 3.733235 3.278732 2.335087 3.424203 0.965319 1.542297 0.000000 3.416113 3.405315 3.736306 4.092866 5.081606 5.822961 1.455762 2.556734 4.614808 2.027497 3.719744 2.963072 3.959527 4.566543 3.048758 4.454386 4.142140 4.237688 3.724501 2.817795 3.875831 0.000000 4.731574 4.769612 5.066264 5.389872 6.329711 7.126251 2.369815 3.797014 5.854067 2.497038 4.995763 4.149055 5.090315 5.539554 4.126782 5.688426 5.233166 5.475508 4.413317 3.536346 4.378775 1.407459 0.000000 3.674807 3.633374 3.620259 3.946399 4.447189 5.191367 2.328766 3.028957 3.782387 3.168157 3.917654 3.295935 2.790227 3.244602 1.822151 3.887114 3.616157 3.418626 3.470065 2.813225 3.389424 1.425125 2.311835 0.000000 3.474269 3.071362 4.017191 3.315177 4.532873 5.326838 2.388401 2.857619 4.332044 2.769166 2.837505 1.915545 4.253912 4.961365 3.461164 5.007341 4.951021 4.730354 4.906945 4.006476 5.165635 1.429837 2.299990 2.305817 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:.511,.5439,1.9463;1.046,-.313,1.7355;.8725,1.3142,1.3626;2.3064,-1.5013,.6463;3.4256,-1.0827,-.6289;4.1733,-.592,-.2652;-1.7661,.0714,.7919;-.4164,.3601,1.5771;2.873,-.4109,-1.084;-2.4753,-.145,1.4102;1.6273,-1.667,1.3448;.8568,-2.0306,.8764;1.652,.7281,-1.7247;1.7453,1.0188,-2.641;.7698,.3203,-1.6635;1.185,2.4602,.3945;.2574,2.732,.2063;1.456,1.9703,-.4112;-1.5394,2.7907,.0466;-1.7195,1.8501,.2473;-1.8054,2.9053,-.8742;-1.6405,-.9192,-.2674;-2.8981,-1.333,-.745;-.9003,-.3288,-1.3326;-.924,-2.0759,.172; 0.7431310 0.5707422 0.4520383 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= 4.60D-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= 615 615 615 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.081849076667 -860.116801304542 -0.034952227875 -860.116958042642 -0.000156738100 -860.117108277244 -0.000150234602 -860.117116476004 -0.000008198760 -860.117117353295 -0.000000877291 -860.117117379397 -0.000000026102 -860.117117389742 -0.000000010345 -860.117117389797 -0.000000000055 -860.117117389831 -0.000000000034 -860.117117390 10 8.571647312111e+02 -3.664979338732e+03 1.134649645680e+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. PT1476.800S Tue Apr 25 11:38:56 2023 -24.64657 -24.64157 -24.63881 -19.17425 -19.14104 -19.13089 -19.12966 -19.12736 -19.12693 -19.12676 -6.84816 -1.19530 -1.15421 -1.14968 -1.07907 -1.03204 -1.02397 -1.01816 -1.01414 -1.00649 -1.00338 -0.57925 -0.57150 -0.56681 -0.54943 -0.54228 -0.53565 -0.53421 -0.52962 -0.52077 -0.49824 -0.49451 -0.44406 -0.43544 -0.42293 -0.42053 -0.41695 -0.41208 -0.40726 -0.40299 -0.39072 -0.38755 -0.38290 -0.37018 -0.36212 -0.33864 -0.33455 -0.33310 -0.32873 -0.32554 -0.32387 -0.00584 0.01937 0.02560 0.03165 0.06085 0.06798 0.07559 0.08829 0.10310 0.11802 0.11923 0.12719 0.13158 0.13914 0.14503 0.14858 0.15677 0.16287 0.16771 0.17062 0.17846 0.18540 0.19177 0.19784 0.20140 0.21620 0.21883 0.22467 0.22940 0.23518 0.23609 0.24535 0.24856 0.25153 0.25671 0.26746 0.26800 0.27090 0.27406 0.27623 0.28474 0.28729 0.29523 0.29857 0.30086 0.30249 0.31159 0.31913 0.34240 0.35026 0.36218 0.38123 0.40007 0.40451 0.41045 0.41875 0.42894 0.43827 0.44653 0.45823 0.46445 0.46854 0.47858 0.48479 0.49428 0.50530 0.51349 0.52885 0.53494 0.53845 0.55146 0.56224 0.56421 0.56799 0.57627 0.58789 0.59341 0.60185 0.61997 0.62934 0.63981 0.64741 0.66335 0.67251 0.68504 0.69189 0.69976 0.71285 0.71902 0.72945 0.74210 0.74731 0.76398 0.78375 0.78616 0.79486 0.81452 0.82115 0.84069 0.85404 0.86496 0.86970 0.88203 0.88622 0.90096 0.91705 0.91838 0.92869 0.93243 0.94221 0.95376 0.96609 0.97159 0.97824 0.98321 0.99191 0.99977 1.00908 1.01300 1.02949 1.03553 1.04196 1.04945 1.06558 1.06926 1.07804 1.08185 1.08736 1.10359 1.10880 1.11662 1.12792 1.13900 1.14355 1.15206 1.16001 1.17551 1.18139 1.19381 1.19772 1.20901 1.21714 1.22957 1.23732 1.25065 1.26898 1.27621 1.27774 1.28347 1.30444 1.30834 1.31827 1.32332 1.32671 1.34496 1.35100 1.35461 1.36508 1.37481 1.37906 1.39138 1.40419 1.41410 1.41931 1.42924 1.44248 1.45181 1.46511 1.47842 1.48406 1.49187 1.50023 1.50260 1.53291 1.53917 1.55709 1.57163 1.57293 1.59544 1.60802 1.62044 1.62673 1.63747 1.64928 1.65028 1.66852 1.68011 1.70801 1.71051 1.73165 1.75080 1.77235 1.78644 1.79621 1.81931 1.82031 1.83912 1.85174 1.86559 1.87935 1.92716 1.93063 1.95082 1.97250 1.99924 2.03614 2.06107 2.07931 2.09485 2.17741 2.18132 2.19267 2.21521 2.22855 2.24842 2.28089 2.29275 2.30716 2.33235 2.39665 2.42993 2.46635 2.52553 2.57353 2.60744 2.66943 2.69116 2.72726 2.73351 2.75746 2.76025 2.78934 2.79609 2.82302 2.83092 2.83845 2.85656 2.86678 2.92289 2.96289 2.97976 2.99622 3.01718 3.08909 3.12865 3.13989 3.17074 3.19231 3.19476 3.23144 3.24508 3.26810 3.27172 3.28111 3.29923 3.34643 3.35646 3.36275 3.37978 3.39428 3.39636 3.40536 3.43371 3.44015 3.45386 3.46646 3.47613 3.48811 3.49653 3.49959 3.51870 3.54340 3.54968 3.57283 3.57766 3.59624 3.62042 3.62532 3.64330 3.76099 3.79017 3.80468 3.83752 3.88233 3.92204 3.93303 3.98822 4.02069 4.03939 4.04979 4.06382 4.08668 4.09550 4.11655 4.15570 4.17107 4.19910 4.20584 4.22026 4.22434 4.26166 4.28941 4.32377 4.32947 4.33529 4.35069 4.37064 4.38297 4.44210 4.63221 4.63335 4.64659 4.64898 4.65329 4.66203 4.67983 4.69085 4.69718 4.70444 4.72789 4.73487 4.74972 4.75211 4.75519 4.77329 4.83046 4.84264 4.86388 4.87080 4.88710 4.90344 4.91087 4.92209 4.94677 4.97172 4.98704 5.01771 5.02040 5.03474 5.04443 5.04900 5.05602 5.11515 5.13139 5.13664 5.14965 5.15869 5.18086 5.19391 5.20926 5.22329 5.24302 5.25182 5.27856 5.28671 5.30072 5.31429 5.32995 5.33902 5.35539 5.35895 5.36724 5.39449 5.40505 5.41000 5.41933 5.43134 5.44020 5.44518 5.46207 5.46936 5.47843 5.52204 5.55526 5.56327 5.56933 5.58154 5.58962 5.59753 5.59953 5.61348 5.63164 5.64876 5.66386 5.67277 5.70257 5.71884 5.75333 5.76598 5.77617 5.79862 5.80584 5.84777 5.87116 5.90289 5.94758 5.95741 5.97174 6.13058 6.43120 6.45165 6.48967 6.50524 6.54323 6.58500 6.64735 6.65214 6.65440 6.66102 6.66585 6.71112 6.72364 6.72969 6.75199 6.79490 6.81768 6.85776 6.87427 6.91599 6.93764 6.95030 6.96238 6.97634 6.99607 7.00505 7.01539 7.01980 7.03417 7.06645 7.09377 7.11063 7.11876 7.13748 7.16848 7.22806 7.34403 7.36342 7.39586 7.42539 7.44100 7.65715 8.05364 8.06825 14.36478 14.37186 14.38306 14.38827 14.39194 14.39338 14.40136 14.41115 14.41848 14.42980 14.43761 14.44546 14.45349 14.45935 14.46568 14.47909 14.48132 14.48780 14.49912 14.53927 14.57868 14.66753 14.67019 14.67698 14.67910 14.69510 14.70435 14.84188 14.91239 14.98754 15.05117 15.06177 15.06557 15.07133 15.07680 15.99314 19.33697 19.34591 19.36096 19.36528 19.36997 19.39699 19.40558 19.40804 19.44388 19.46338 19.51937 19.56723 19.58678 19.64022 19.69112 50.00969 50.01564 50.02622 50.05128 50.06083 50.08838 50.17256 66.99543 67.06786 67.07523 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 -0.865234 0.592618 0.606745 0.504671 -0.796717 0.293393 -0.972921 0.610650 0.475533 0.330343 -0.859115 0.363200 -0.704902 0.308359 0.413184 -0.890725 0.452451 0.422427 -0.746838 0.444917 0.286713 1.425328 -0.591076 -0.578855 -0.524147 -0.00000 3.5408 4.8393 -1.3009 6.1358 -68.4171 -87.0720 -62.4802 -1.5379 -11.0282 -11.4326 4.2393 -14.4156 10.1762 -1.5379 -11.0282 -11.4326 54.1328 -11.1046 -36.5855 -9.6098 32.5332 15.9349 -3.0823 20.2393 -27.9915 6.2011 -1313.6656 -1198.1656 -482.9343 21.5055 -32.6342 -2.5138 -64.8392 -73.2806 -37.9913 -523.9650 -315.3872 -259.5549 -66.7672 6.9572 28.3306 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1171174 RMSD=2.384e-09 Dipole=1.9290533,-0.3257962,-1.4142193 Quadrupole=3.5945692,5.4671255,-9.0616946,-10.6855561,4.2906536,6.0621575 PG=C01 [X(B1F3H14O7)] 0 0.4807436853 1.9866665025 -0.3732304113 0 0.7650443992 1.816577346 0.6040313933 0 1.1087751345 1.459212834 -0.999412168 0 1.7371824107 0.8427780959 2.1185737476 0 3.058221128 -0.2996062839 2.0560827948 0 3.8726676107 0.1499716466 1.7980354539 0 -1.7000715963 0.5908621303 -0.5650461032 0 -0.4156889446 1.518692484 -0.4608473163 0 2.7743249028 -0.7970922624 1.2587688237 0 -2.5029690537 1.1270153436 -0.5700153233 0 0.969048728 1.4628321383 2.072778784 0 0.1806714655 0.9091713132 2.2038348783 0 2.0089218267 -1.5400307187 -0.1767787025 0 2.2787112393 -2.4356807413 -0.4172592671 0 1.0452866647 -1.5796949981 -0.0418401781 0 1.8393375745 0.5516638168 -1.9947782411 0 1.0549824793 0.2724834627 -2.5206607294 0 2.0413775227 -0.2305091738 -1.4380251326 0 -0.6209932536 -0.0736638331 -3.0939454856 0 -1.084941181 0.0887321239 -2.2478869332 0 -0.7434144211 -1.0149338621 -3.2696312433 0 -1.7539161576 -0.4684659836 0.4320334396 0 -3.0193685305 -1.0833543729 0.4705587576 0 -0.7663592275 -1.4384510732 0.0931501396 0 -1.4523080696 0.0211383702 1.7411380867