Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF11 gas EM64L-G16RevC.01 24-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 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:.8264,1.6536,1.2335;1.4193,.8592,1.556;1.142,1.9147,.278;1.5377,-1.1009,2.0367;-.579,1.7361,-2.7247;-1.1188,1.0188,-2.3671;-1.36,.4602,.8931;-.1098,1.2555,1.1301;-1.1738,2.4827,-2.8144;-2.219,.791,1.1623;2.1739,-.3688,1.8636;2.6216,-.6035,1.0369;.3141,-2.3237,2.2665;-.1934,-2.1413,3.06;-.3398,-2.318,1.5554;1.5746,2.1269,-1.1195;2.1654,1.3879,-1.3221;.8086,2.0282,-1.7314;2.6036,-.6235,-.9852;1.6648,-.8543,-1.0233;3.0604,-1.2377,-1.5624;-1.4457,-.5596,-.1514;-1.9001,-1.7759,.3617;-2.2776,-.1356,-1.1933;-.1387,-.7484,-.6589; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071778/Gau-8025.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071778/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF11/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF11 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 4 5 5 5 7 7 7 11 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 12 14 15 17 18 20 21 25 23 24 25 1.0424 1.0396 1.0226 1.4737 1.4783 0.9852 1.745 0.9663 0.9588 1.7313 1.5006 0.959 1.4624 0.9689 0.9594 0.9661 0.9676 0.9854 0.9675 0.9587 1.843 1.3961 1.3991 1.4147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 20 19 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 20 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 21 25 23 24 25 24 25 25 107.6475 104.79 106.4241 105.4268 111.1383 114.8062 121.2737 122.0879 112.865 108.9756 105.096 105.5616 110.2866 111.9358 104.4527 105.4867 110.1913 105.5527 106.6122 158.1358 111.3496 110.8149 107.1674 110.1377 108.4362 108.8274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 11 1 5 20 1 1 11 1 5 20 2 3 4 8 18 25 2 3 4 8 18 25 11 16 13 7 16 22 11 16 13 7 16 22 17 12 5 4 7 1 17 12 5 4 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.8802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.3852 175.5654 171.9932 175.6457 170.3266 186.8264 175.4384 181.6789 185.9055 177.6058 184.5522 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 21 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 19 20 20 20 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 22 22 22 22 22 22 20 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 23 24 25 23 24 25 25 7 23 24 136.6399 -65.3302 -111.8723 46.1575 -120.3153 -9.1236 -9.3313 101.8604 9.0076 121.1316 -101.1346 10.9894 -36.5763 75.3263 82.3053 -165.7921 -66.906 48.0102 -178.1301 -63.2139 127.5965 -109.4436 9.163 -74.0636 48.8963 167.5029 -179.186 -2.8781 -120.6054 116.0202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 823.3593782980 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= 1.32D-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 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00144 0.00259 0.00368 0.00461 0.00513 0.00792 0.00893 0.01035 0.01714 0.02056 0.02320 0.02577 0.03097 0.03221 0.03475 0.03518 0.03921 0.04504 0.04812 0.05023 0.05765 0.05996 0.06295 0.07044 0.07510 0.08147 0.08474 0.09495 0.10306 0.11166 0.11832 0.11909 0.12512 0.12906 0.13060 0.13478 0.14127 0.15362 0.16185 0.16680 0.17887 0.19487 0.21935 0.25239 0.29651 0.36282 0.39720 0.41003 0.41749 0.42623 0.44732 0.46406 0.49428 0.50847 0.50861 0.51567 0.53921 0.54268 0.54673 0.55634 0.55689 0.55778 0.56316 0.59861 0.61972 1.53882 2.69199 8.45904 -1.38239385e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.95974 1.96003 1.92584 2.84385 2.84283 1.85975 3.32453 1.83968 1.81623 3.32561 2.88699 1.81435 2.75462 1.83768 1.81621 1.83971 1.83771 1.85976 1.84047 1.81820 3.35917 2.66662 2.66601 2.69764 1.85713 1.84374 1.84298 1.85853 2.02453 2.19600 2.20492 2.09648 1.98164 1.90782 1.83451 1.83731 2.19969 2.02525 1.85875 1.83503 1.90818 1.83727 1.86800 2.65324 1.94451 1.94476 1.85898 1.92530 1.89397 1.89378 3.04265 3.04326 2.99197 3.04124 3.02772 3.10706 3.23312 3.04968 3.11835 3.28999 3.04221 3.13991 2.16675 -0.95586 -2.19629 0.96429 -2.10770 -0.16936 -0.18822 1.75012 0.16898 2.10765 -1.75111 0.18756 -0.56475 1.35397 1.83466 -2.52981 -1.84362 0.56337 2.52183 -1.35437 2.05764 -2.06707 -0.00476 -1.06669 1.09178 -3.12909 3.14052 0.00232 -2.08780 2.09185 -0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00000 -0.00003 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00003 0.00002 0.00005 -0.00004 0.00006 -0.00007 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00010 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00004 -0.00006 -0.00003 0.00008 -0.00008 0.00002 0.00002 -0.00015 0.00001 0.00009 -0.00008 0.00002 0.00005 -0.00002 -0.00001 -0.00007 0.00007 0.00004 -0.00001 -0.00004 -0.00002 -0.00008 -0.00001 -0.00007 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00002 -0.00003 0.00004 0.00007 -0.00072 -0.00000 0.00002 -0.00054 0.00009 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00007 0.00006 -0.00011 0.00004 -0.00036 0.00012 -0.00007 0.00057 -0.00007 -0.00015 0.00017 0.00000 0.00040 0.00048 -0.00006 -0.00011 -0.00010 0.00007 0.00017 -0.00004 -0.00001 0.00000 -0.00016 -0.00002 0.00006 -0.00002 -0.00014 0.00006 0.00007 -0.00038 -0.00009 0.00048 -0.00073 -0.00003 0.00045 -0.00021 -0.00025 0.00052 -0.00010 0.00027 0.00063 0.00006 -0.00061 -0.00005 -0.00072 0.00039 0.00067 0.00038 0.00066 -0.00050 -0.00048 -0.00009 -0.00008 -0.00053 -0.00030 0.00003 0.00026 0.00070 0.00033 -0.00012 -0.00049 0.00059 0.00043 0.00054 -0.00029 -0.00044 -0.00034 0.00072 -0.00029 -0.00021 0.00004 0.00002 0.00002 -0.00003 -0.00005 -0.00001 -0.00001 0.00007 0.00002 0.00001 -0.00009 0.00003 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00013 -0.00005 -0.00001 0.00008 -0.00014 0.00012 -0.00007 -0.00000 0.00002 -0.00020 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00011 -0.00002 -0.00004 -0.00002 -0.00014 0.00000 -0.00001 -0.00013 0.00000 -0.00003 0.00001 0.00006 0.00001 -0.00006 0.00028 -0.00006 -0.00020 -0.00004 0.00007 -0.00003 0.00002 0.00007 -0.00001 -0.00012 0.00001 0.00003 0.00039 0.00010 0.00027 -0.00003 -0.00007 -0.00008 -0.00011 -0.00012 0.00007 0.00002 0.00001 -0.00004 -0.00017 -0.00022 -0.00043 -0.00048 0.00042 0.00009 0.00050 0.00017 0.00015 0.00021 0.00012 -0.00016 -0.00009 -0.00018 0.00019 -0.00024 -0.00024 -0.00030 -0.00000 -0.00000 -0.00001 -0.00009 0.00002 0.00006 -0.00064 0.00002 0.00002 -0.00064 0.00012 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00000 0.00005 0.00000 0.00000 0.00012 0.00002 0.00005 -0.00003 -0.00011 -0.00024 0.00005 -0.00009 0.00058 -0.00027 -0.00013 0.00016 -0.00001 0.00041 0.00046 -0.00010 -0.00021 -0.00013 0.00002 0.00016 -0.00018 -0.00000 -0.00001 -0.00029 -0.00002 0.00004 -0.00001 -0.00008 0.00007 0.00000 -0.00010 -0.00015 0.00028 -0.00077 0.00004 0.00043 -0.00019 -0.00018 0.00051 -0.00022 0.00028 0.00066 0.00045 -0.00051 0.00022 -0.00075 0.00032 0.00058 0.00027 0.00054 -0.00042 -0.00046 -0.00008 -0.00013 -0.00070 -0.00052 -0.00040 -0.00023 0.00112 0.00042 0.00039 -0.00032 0.00073 0.00064 0.00066 -0.00044 -0.00053 -0.00051 0.00091 -0.00053 -0.00045 -0.00026 1.95974 1.96003 1.92583 2.84376 2.84285 1.85981 3.32388 1.83970 1.81625 3.32497 2.88711 1.81436 2.75461 1.83768 1.81622 1.83974 1.83771 1.85981 1.84048 1.81820 3.35929 2.66664 2.66606 2.69761 1.85703 1.84350 1.84304 1.85844 2.02511 2.19573 2.20480 2.09664 1.98162 1.90823 1.83498 1.83721 2.19948 2.02513 1.85878 1.83519 1.90801 1.83727 1.86799 2.65295 1.94450 1.94480 1.85898 1.92521 1.89404 1.89378 3.04254 3.04311 2.99225 3.04047 3.02776 3.10748 3.23293 3.04951 3.11886 3.28977 3.04250 3.14057 2.16720 -0.95637 -2.19607 0.96354 -2.10738 -0.16878 -0.18795 1.75066 0.16856 2.10719 -1.75119 0.18743 -0.56545 1.35345 1.83425 -2.53004 -1.84250 0.56379 2.52221 -1.35469 2.05838 -2.06643 -0.00409 -1.06714 1.09125 -3.12961 3.14143 0.00179 -2.08826 2.09159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000035 0.001311 0.000464 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.470118e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 4 5 5 5 7 7 7 11 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 12 14 15 17 18 20 21 25 23 24 25 1.0371 1.0372 1.0191 1.5049 1.5044 0.9841 1.7593 0.9735 0.9611 1.7598 1.5277 0.9601 1.4577 0.9725 0.9611 0.9735 0.9725 0.9841 0.9739 0.9621 1.7776 1.4111 1.4108 1.4275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 20 19 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 20 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 21 25 23 24 25 24 25 25 106.4059 105.6385 105.5952 106.4861 115.9969 125.8217 126.3329 120.1194 113.5393 109.3101 105.11 105.2703 126.0331 116.0385 106.4988 105.1397 109.3309 105.2676 107.0287 152.0192 111.4125 111.4266 106.5119 110.3113 108.5163 108.5057 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 1 11 1 5 20 1 1 11 1 5 2 3 4 8 18 25 2 3 4 8 18 11 16 13 7 16 22 11 16 13 7 16 17 12 5 4 7 1 17 12 5 4 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.3308 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 174.3661 171.4275 174.2502 173.4756 178.0212 185.2443 174.7339 178.6685 188.5026 174.3059 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 21 19 19 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 19 20 20 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 22 22 22 22 22 22 20 22 22 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 23 24 25 23 24 25 25 7 23 124.1454 -54.7669 -125.8382 55.2496 -120.7625 -9.7038 -10.7843 100.2744 9.682 120.7595 -100.3312 10.7464 -32.3575 77.5767 105.1181 -144.9477 -105.6317 32.2787 144.4901 -77.5996 117.8943 -118.4342 -0.2725 -61.117 62.5545 -179.2838 179.9387 0.133 -119.6223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0266772605 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:.8264,1.6536,1.2335;1.4193,.8592,1.5561;1.142,1.9147,.278;1.5377,-1.1009,2.0367;-.579,1.7361,-2.7247;-1.1188,1.0188,-2.3671;-1.36,.4602,.8931;-.1098,1.2555,1.1301;-1.1738,2.4827,-2.8144;-2.219,.791,1.1623;2.1739,-.3688,1.8635;2.6216,-.6035,1.0369;.3141,-2.3237,2.2665;-.1934,-2.1413,3.06;-.3398,-2.3181,1.5554;1.5746,2.1269,-1.1195;2.1654,1.3879,-1.3221;.8086,2.0282,-1.7314;2.6036,-.6235,-.9852;1.6648,-.8543,-1.0233;3.0604,-1.2377,-1.5624;-1.4457,-.5596,-.1514;-1.9001,-1.7759,.3617;-2.2776,-.1356,-1.1933;-.1387,-.7484,-.6589; 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0.7216123 0.6922097 0.4701407 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. 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= 1.21D-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 2.47536140e-01 -3.56423620e-01 2.54695360e-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 0.000961465 0.001406129 0.001099066 -0.001158623 0.001945248 -0.000842583 -0.000526139 -0.000582612 0.002304249 0.000094490 -0.001670515 0.000322061 0.004138090 0.000707189 0.000443841 -0.003972041 -0.004547729 0.002700342 0.000706245 0.002248145 0.002452669 0.000114513 -0.000781927 -0.000457759 -0.002716982 0.002530617 -0.001553893 -0.001780994 -0.000161618 0.000125819 0.000880112 0.000341990 0.001302527 0.001701360 -0.000985025 -0.002562980 0.003965743 0.001008525 0.000045888 -0.002054009 -0.000689593 0.003338922 -0.004682270 0.000234198 -0.004209420 0.000494016 0.001610690 -0.000289043 0.002190842 -0.002644320 -0.000901075 -0.000197162 -0.000136319 -0.001306507 0.001327478 0.004744504 0.003525207 -0.005852332 -0.001564102 -0.000438875 0.002018978 -0.002095676 -0.002158838 -0.003631302 0.000231769 0.001538270 -0.000186512 -0.006249551 0.005265176 -0.002992919 0.004570114 -0.007294370 0.011157955 0.000529870 -0.002448695 0.011157955 0.002823068 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.033002017788 -860.033002816005 -0.000000798216 -860.033002803207 0.000000012798 -860.033002832443 -0.000000029236 -860.033002832604 -0.000000000161 -860.033002832590 0.000000000014 -860.033002832610 -0.000000000020 -860.033002833 7 8.574113406621e+02 -3.698198671703e+03 1.151957610056e+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) PT14947.900S Mon Apr 24 20:43:03 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 -0.642003 0.441443 0.465839 0.415064 -0.600898 0.314423 -0.819979 0.468394 0.270267 0.296596 -0.681654 0.334224 -0.565556 0.253982 0.299107 -0.681150 0.318999 0.423542 -0.652931 0.316137 0.308119 1.003172 -0.396844 -0.386243 -0.502049 -0.00000 -24.65098 -24.64331 -24.64315 -19.18126 -19.16342 -19.14284 -19.14280 -19.13901 -19.13896 -19.13516 -6.86069 -1.20250 -1.16016 -1.15663 -1.08943 -1.05297 -1.03715 -1.03472 -1.02474 -1.02289 -1.01816 -0.59932 -0.58760 -0.58019 -0.57150 -0.55974 -0.55677 -0.55054 -0.54954 -0.52954 -0.50415 -0.50066 -0.45807 -0.44611 -0.43919 -0.42885 -0.42256 -0.41577 -0.41108 -0.40287 -0.39561 -0.38804 -0.38687 -0.37290 -0.36770 -0.35716 -0.34082 -0.34051 -0.33514 -0.33456 -0.33022 -0.01778 0.00367 0.00747 0.03221 0.04234 0.07084 0.07768 0.07907 0.09427 0.10273 0.10592 0.11497 0.13192 0.13754 0.14312 0.15117 0.15395 0.15544 0.16055 0.16175 0.17786 0.17870 0.18468 0.19538 0.21126 0.21149 0.21898 0.22085 0.22729 0.22781 0.23208 0.24138 0.24211 0.25780 0.26196 0.26266 0.26957 0.27499 0.28564 0.29152 0.29485 0.30239 0.30615 0.31392 0.32011 0.32258 0.33706 0.35060 0.35105 0.36946 0.37023 0.37465 0.39341 0.41012 0.43698 0.44108 0.45274 0.46383 0.47709 0.49222 0.49756 0.50277 0.51004 0.52756 0.52926 0.52964 0.55476 0.55980 0.56838 0.57320 0.59230 0.60420 0.61301 0.62397 0.63279 0.63716 0.66259 0.67371 0.69996 0.77433 0.90473 0.91602 0.93130 0.95756 0.96268 0.96716 0.98078 1.00011 1.00113 1.01446 1.02101 1.02552 1.03016 1.03762 1.04041 1.04230 1.06897 1.08374 1.09739 1.10528 1.11211 1.11772 1.17206 1.24126 1.24306 1.24972 1.28594 1.28779 1.30105 1.30383 1.31638 1.32329 1.32968 1.35897 1.36348 1.36577 1.37948 1.38136 1.38316 1.39595 1.41787 1.41883 1.42578 1.44290 1.44928 1.46292 1.47468 1.48253 1.50325 1.51174 1.52489 1.54495 1.55327 1.57431 1.59433 1.61260 1.63768 1.63920 1.66413 1.68884 1.69042 1.70828 1.73812 1.74588 1.76882 1.77850 1.80331 1.83029 1.89006 1.89281 1.99741 2.00932 2.03109 2.03764 2.09422 2.11330 2.14445 2.16725 2.19648 2.19905 2.27553 2.27813 2.28800 2.33597 2.34149 2.35613 2.37350 2.41453 2.42835 2.46054 2.46696 2.48551 2.50562 2.60966 2.62279 2.66281 2.67150 2.70830 2.73055 2.74780 2.76938 2.79550 2.84564 2.93748 3.02794 3.05526 3.09991 3.11120 3.11317 3.12158 3.12326 3.13683 3.14416 3.14630 3.16906 3.18203 3.22640 3.27505 3.29637 3.29789 3.30917 3.31710 3.31930 3.33679 3.50256 3.54308 3.66246 3.67662 3.70879 3.71731 3.73335 3.77547 3.80199 3.81307 3.81311 3.84305 3.85812 3.86468 3.86659 3.88407 3.89540 3.89564 3.90784 3.91637 3.92619 3.93566 3.96164 3.96333 4.09197 4.22070 4.25257 4.37739 4.65375 4.73201 4.94935 4.96576 4.96975 4.99452 5.00054 5.05387 5.16623 5.29767 5.34910 5.37608 5.39229 5.39468 5.44912 5.55838 5.63048 5.64584 5.64822 5.64997 5.68755 5.73588 5.75479 6.32116 6.35400 6.40579 6.43591 6.46037 6.49385 6.52069 6.65248 6.73075 14.56573 49.86618 49.87257 49.88156 49.88868 49.91687 49.93840 49.96632 66.82541 66.85487 66.87157 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 -0.658707 0.456641 0.455435 0.407399 -0.640001 0.313595 -0.869080 0.515588 0.285865 0.294033 -0.666707 0.325355 -0.640970 0.286409 0.313753 -0.665987 0.325649 0.406694 -0.641256 0.299873 0.308113 1.013197 -0.365393 -0.365377 -0.494122 -0.00000 -6.93105193e-03 -9.90530760e-02 -8.45476828e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0176 -0.2518 -0.2149 0.3315 -56.5516 -74.4363 -61.1300 -0.0720 0.0553 13.8857 7.4877 -10.3970 2.9093 -0.0720 0.0553 13.8857 0.0149 -0.9388 -24.3110 -0.1924 42.2015 8.8129 -0.0994 -2.7927 -8.8026 -0.0328 -851.9961 -1196.3845 -373.8170 -1.2036 1.1875 -0.1002 85.2003 0.0230 91.0184 -432.3638 -315.3665 -210.3725 17.0803 0.0987 -0.0183 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0330028 1.489E-9 1.698E-5 -1.4369925,-1.7490143,3.1860069,-9.3087949,-6.4261322,-4.3252583 C01 [X(B1F3H14O7)] 0.1180565 -0.0349301 -0.0430165 0.000006270 0.000003906 0.000005024 -0.000003774 -0.000014293 -0.000001079 -0.000012530 0.000008649 0.000005237 0.000015341 -0.000014482 -0.000015659 0.000042150 -0.000004125 0.000025496 -0.000023416 -0.000024763 -0.000001411 0.000016922 -0.000027492 0.000023380 -0.000008622 0.000018611 0.000004746 -0.000020076 0.000000916 -0.000003938 -0.000003661 0.000018141 -0.000003311 -0.000014383 0.000035989 0.000006364 0.000008353 -0.000014539 -0.000005942 0.000010513 -0.000001270 -0.000010276 -0.000005497 0.000000211 0.000011396 -0.000015826 0.000000230 -0.000008613 0.000016117 0.000002739 0.000005946 0.000003601 -0.000001401 0.000003763 -0.000021756 -0.000009541 -0.000017645 -0.000002193 0.000009489 0.000008858 -0.000004195 -0.000015776 -0.000006962 0.000001407 -0.000003766 -0.000002820 -0.000057252 -0.000030665 0.000018379 0.000011396 0.000024351 -0.000004353 0.000009494 0.000028641 -0.000022828 0.000051618 0.000010239 -0.000013750 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:.8282,1.7183,1.2745;1.3977,.9083,1.5827;1.1541,1.9592,.3197;1.552,-1.0874,2.0368;-.603,1.6427,-2.6536;-1.2122,.9925,-2.2616;-1.426,.649,.8129;-.1188,1.3601,1.1585;-1.1482,2.2743,-3.1307;-2.2955,.8544,1.1644;2.1775,-.3501,1.8533;2.5973,-.5754,1.0055;.3221,-2.3417,2.132;.0261,-2.7837,2.9325;-.4697,-2.2066,1.5819;1.6053,2.1141,-1.107;2.1547,1.3319,-1.2859;.8288,2.0277,-1.7054;2.5692,-.5732,-.9698;1.6324,-.8368,-1.0083;3.0525,-1.1643,-1.5552;-1.4243,-.4738,-.1167;-1.8675,-1.6596,.5068;-2.2064,-.199,-1.2583;-.0699,-.6573,-.5288; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF11 gas 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:.8282,1.7183,1.2745;1.3977,.9083,1.5827;1.1541,1.9592,.3197;1.552,-1.0874,2.0368;-.603,1.6427,-2.6536;-1.2122,.9925,-2.2616;-1.426,.649,.8129;-.1188,1.3601,1.1585;-1.1482,2.2743,-3.1307;-2.2955,.8544,1.1644;2.1775,-.3501,1.8533;2.5973,-.5754,1.0055;.3221,-2.3417,2.132;.0261,-2.7837,2.9325;-.4697,-2.2066,1.5819;1.6053,2.1141,-1.107;2.1547,1.3319,-1.2859;.8288,2.0277,-1.7054;2.5692,-.5732,-.9698;1.6324,-.8368,-1.0083;3.0525,-1.1643,-1.5552;-1.4243,-.4738,-.1167;-1.8675,-1.6596,.5068;-2.2064,-.199,-1.2583;-.0699,-.6573,-.5288; Optimization 7H2O-BF3/ CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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/gas/CONF11/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 4 5 5 5 7 7 7 11 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 12 14 15 17 18 20 21 25 23 24 25 1.0371 1.0372 1.0191 1.5049 1.5044 0.9841 1.7593 0.9735 0.9611 1.7598 1.5277 0.9601 1.4577 0.9725 0.9611 0.9735 0.9725 0.9841 0.9739 0.9621 1.7776 1.4111 1.4108 1.4275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 20 19 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 20 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 21 25 23 24 25 24 25 25 106.4059 105.6385 105.5952 106.4861 115.9969 125.8217 126.3329 120.1194 113.5393 109.3101 105.11 105.2703 126.0331 116.0385 106.4988 105.1397 109.3309 105.2676 107.0287 152.0192 111.4125 111.4266 106.5119 110.3113 108.5163 108.5057 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 11 1 5 20 1 1 11 1 5 20 2 3 4 8 18 25 2 3 4 8 18 25 11 16 13 7 16 22 11 16 13 7 16 22 17 12 5 4 7 1 17 12 5 4 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.3308 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.3661 171.4275 174.2502 173.4756 178.0212 185.2443 174.7339 178.6685 188.5026 174.3059 179.9036 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 21 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 19 20 20 20 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 22 22 22 22 22 22 20 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 23 24 25 23 24 25 25 7 23 24 124.1454 -54.7669 -125.8382 55.2496 -120.7625 -9.7038 -10.7843 100.2744 9.682 120.7595 -100.3312 10.7464 -32.3575 77.5767 105.1181 -144.9477 -105.6317 32.2787 144.4901 -77.5996 117.8943 -118.4342 -0.2725 -61.117 62.5545 -179.2838 179.9387 0.133 -119.6223 119.8541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00082 0.00114 0.00149 0.00306 0.00307 0.00424 0.00522 0.00692 0.00833 0.00876 0.01131 0.01399 0.01568 0.01585 0.01665 0.02073 0.02229 0.02242 0.02301 0.02534 0.02771 0.02815 0.02856 0.03408 0.03514 0.04054 0.04379 0.04918 0.05065 0.05827 0.05949 0.06274 0.07061 0.08032 0.08573 0.09146 0.09911 0.10527 0.11241 0.12489 0.13736 0.14087 0.14993 0.17707 0.19465 0.23469 0.27453 0.29304 0.31862 0.33354 0.36127 0.39123 0.41050 0.46137 0.46858 0.47607 0.48520 0.48846 0.48920 0.51146 0.54119 0.54391 0.54408 0.54632 0.63623 1.30662 2.35551 2.48014 Angle between quadratic step and forces= 85.31 degrees. 1 2 3 0.00254896 0.00005202 0.00000000 0.00001401 0.00000878 0.00000878 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.95974 1.96003 1.92584 2.84385 2.84283 1.85975 3.32453 1.83968 1.81623 3.32561 2.88699 1.81435 2.75462 1.83768 1.81621 1.83971 1.83771 1.85976 1.84047 1.81820 3.35917 2.66662 2.66601 2.69764 1.85713 1.84374 1.84298 1.85853 2.02453 2.19600 2.20492 2.09648 1.98164 1.90782 1.83451 1.83731 2.19969 2.02525 1.85875 1.83503 1.90818 1.83727 1.86800 2.65324 1.94451 1.94476 1.85898 1.92530 1.89397 1.89378 3.04265 3.04326 2.99197 3.04124 3.02772 3.10706 3.23312 3.04968 3.11835 3.28999 3.04221 3.13991 2.16675 -0.95586 -2.19629 0.96429 -2.10770 -0.16936 -0.18822 1.75012 0.16898 2.10765 -1.75111 0.18756 -0.56475 1.35397 1.83466 -2.52981 -1.84362 0.56337 2.52183 -1.35437 2.05764 -2.06707 -0.00476 -1.06669 1.09178 -3.12909 3.14052 0.00232 -2.08780 2.09185 -0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00000 -0.00003 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00003 0.00002 0.00005 -0.00004 0.00006 -0.00007 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00010 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00004 -0.00006 -0.00003 0.00008 -0.00008 0.00002 0.00002 -0.00015 0.00001 0.00009 -0.00008 0.00002 0.00005 -0.00002 -0.00001 -0.00007 0.00007 0.00004 -0.00001 -0.00004 -0.00002 -0.00008 -0.00001 -0.00007 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00010 -0.00009 -0.00063 0.00046 0.00007 0.00018 0.00007 0.00003 -0.00088 0.00043 0.00001 -0.00005 0.00004 0.00005 0.00004 0.00000 0.00006 -0.00001 0.00001 0.00102 -0.00032 0.00029 0.00021 -0.00034 -0.00047 0.00028 -0.00007 0.00005 0.00103 0.00016 -0.00005 0.00019 0.00040 0.00055 -0.00027 -0.00267 -0.00070 -0.00028 0.00004 0.00004 -0.00023 0.00003 -0.00164 0.00022 -0.00003 -0.00010 -0.00000 -0.00014 0.00004 -0.00003 -0.00067 0.00087 -0.00259 0.00005 0.00175 -0.00027 0.00061 0.00024 -0.00090 -0.00030 0.00159 0.01504 -0.00380 0.01444 -0.00440 0.00144 0.00156 0.00152 0.00163 -0.00128 -0.00151 -0.00075 -0.00097 0.00146 0.00138 0.00323 0.00314 0.00590 -0.00003 0.00502 -0.00092 0.00458 0.00471 0.00468 -0.01254 -0.01241 -0.01244 0.00091 -0.00217 -0.00223 -0.00158 0.00021 -0.00010 -0.00009 -0.00063 0.00046 0.00007 0.00018 0.00007 0.00003 -0.00088 0.00043 0.00001 -0.00005 0.00004 0.00005 0.00004 0.00000 0.00006 -0.00001 0.00001 0.00102 -0.00032 0.00029 0.00021 -0.00034 -0.00047 0.00028 -0.00007 0.00005 0.00103 0.00011 -0.00010 0.00014 0.00040 0.00055 -0.00027 -0.00268 -0.00070 -0.00029 0.00004 0.00004 -0.00023 0.00003 -0.00164 0.00022 -0.00003 -0.00010 -0.00000 -0.00014 0.00004 -0.00003 -0.00067 0.00087 -0.00259 0.00005 0.00175 -0.00027 0.00061 0.00025 -0.00090 -0.00030 0.00159 0.01504 -0.00380 0.01444 -0.00440 0.00144 0.00156 0.00152 0.00163 -0.00128 -0.00151 -0.00075 -0.00097 0.00146 0.00138 0.00323 0.00314 0.00590 -0.00003 0.00502 -0.00091 0.00458 0.00471 0.00468 -0.01254 -0.01241 -0.01244 0.00091 -0.00218 -0.00222 -0.00158 1.95995 1.95994 1.92575 2.84322 2.84329 1.85982 3.32471 1.83975 1.81625 3.32473 2.88741 1.81436 2.75456 1.83772 1.81625 1.83975 1.83772 1.85982 1.84047 1.81821 3.36019 2.66630 2.66630 2.69785 1.85680 1.84327 1.84327 1.85847 2.02458 2.19704 2.20503 2.09638 1.98177 1.90822 1.83506 1.83704 2.19702 2.02455 1.85846 1.83507 1.90822 1.83703 1.86803 2.65160 1.94473 1.94473 1.85888 1.92529 1.89383 1.89382 3.04261 3.04259 2.99285 3.03865 3.02777 3.10880 3.23286 3.05030 3.11860 3.28909 3.04191 3.14150 2.18179 -0.95966 -2.18185 0.95988 -2.10626 -0.16780 -0.18670 1.75175 0.16770 2.10614 -1.75185 0.18659 -0.56328 1.35535 1.83788 -2.52668 -1.83772 0.56334 2.52684 -1.35528 2.06222 -2.06236 -0.00007 -1.07924 1.07937 -3.14153 3.14143 0.00015 -2.09003 2.09027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000035 0.009660 0.002546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.697787e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 828.8236540784 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) -0.0269359255 0.000000 1.037051 0.000000 1.037204 1.660985 0.000000 2.996173 2.052500 3.519740 0.000000 4.181348 4.742150 3.468165 5.839260 0.000000 4.146587 4.647286 3.632853 5.517488 0.973515 0.000000 2.537333 2.938211 2.935472 3.658045 3.698816 3.100975 0.000000 1.019112 1.638248 1.637901 3.090840 3.853052 3.609384 1.527728 0.000000 4.860139 5.528423 4.159983 6.730126 0.961106 1.550000 4.274411 4.504704 0.000000 3.242849 3.717196 3.719415 4.397125 4.250087 3.595846 0.960114 2.234692 4.666955 0.000000 2.536491 1.504902 2.954985 0.984139 5.658074 5.497680 3.881419 2.946239 6.541186 4.683229 0.000000 2.909135 1.993333 2.996225 1.555095 5.343296 5.257819 4.209871 3.338664 6.265581 5.099895 0.972461 0.000000 4.180381 3.467166 4.740778 1.759264 6.295526 5.724920 3.706791 3.853040 7.152995 4.243034 2.736179 3.092805 0.000000 4.864203 4.163394 5.531207 2.451116 7.154937 6.539965 4.287715 4.509910 7.982738 4.663857 3.422781 3.898820 0.961095 0.000000 4.145329 3.631701 4.645823 2.355089 5.724881 5.055453 3.108070 3.608832 6.538113 3.588524 3.244586 3.521241 0.973532 1.550133 0.000000 2.536119 2.954895 1.504358 4.487274 2.736855 3.244910 3.875694 2.945026 3.420902 4.686375 3.893927 3.560904 5.656137 6.542113 5.495764 0.000000 2.909422 2.996919 1.993232 4.154134 3.093875 3.521887 4.206318 3.338393 3.898790 5.102638 3.561492 3.014036 5.341964 6.266127 5.256692 0.972477 0.000000 2.995911 3.519699 2.052265 4.922472 1.759837 2.355133 3.650545 3.089545 2.449606 4.401530 4.487419 4.153648 5.837309 6.730787 5.515530 0.984142 1.555084 0.000000 3.649490 3.175254 3.174662 3.215370 4.219947 4.291732 4.542353 3.936034 5.157153 5.500720 2.858831 1.975529 4.218801 5.155709 4.291106 2.858197 1.975120 3.214751 0.000000 3.519440 3.132645 3.132151 3.056390 3.721853 3.606795 3.857185 3.547953 4.681374 4.796780 2.953364 2.248276 3.720600 4.679731 3.606066 2.952680 2.247981 3.055685 0.973937 0.000000 4.611309 4.108556 4.108028 3.893537 4.738010 4.831024 5.380779 4.877899 5.652618 6.330301 3.611948 2.666697 4.736742 5.649829 4.830445 3.611549 2.666403 3.893139 0.962149 1.556640 0.000000 3.437247 3.572345 3.571898 3.724517 3.404429 2.606816 1.457680 2.587229 4.088086 2.040720 4.107132 4.176443 3.405229 4.091036 2.607476 4.105610 4.175782 3.722583 4.084752 3.204650 4.752637 0.000000 4.389340 4.291006 4.718156 3.789570 4.742635 3.889326 2.370227 3.549809 5.405946 2.633567 4.459729 4.621518 2.810837 3.276132 1.846317 5.376332 5.323666 5.075390 4.800486 3.901484 5.357576 1.411115 0.000000 4.393134 4.720831 4.294298 5.076574 2.812443 1.847852 2.370160 3.553792 3.277635 2.643296 5.377940 5.323667 4.741125 5.406176 3.887534 4.461138 4.622091 3.790776 4.798842 3.899393 5.354972 1.410790 2.315958 0.000000 3.114811 3.010520 3.010733 3.065570 3.176313 2.651250 2.312033 2.630455 4.065290 3.178931 3.289262 3.078112 3.173480 4.063418 2.648621 3.289516 3.078826 3.066100 2.676972 1.777596 3.325643 1.427528 2.304024 2.303607 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:-.0026,-1.3052,1.8468;-.8338,-1.6231,1.3143;.8271,-1.6264,1.3138;-2.464,-1.1985,.1417;3.1487,.3318,-.3607;2.53,1.082,-.4074;.0071,1.1911,1.3924;-.0002,-.2889,1.7712;3.9918,.6912,-.0715;-.001,1.934,2.0005;-1.9512,-2.0037,.3809;-1.5116,-2.2809,-.441;-3.1469,.343,-.3607;-3.9909,.7062,-.079;-2.5255,1.091,-.4065;1.9427,-2.0105,.3805;1.5025,-2.2865,-.4415;2.4584,-1.2072,.1412;-.0042,-2.1278,-1.7088;-.0025,-1.1547,-1.6694;-.0049,-2.3722,-2.6394;.0035,1.5871,-.0105;-1.1545,2.3255,-.3344;1.1615,2.3219,-.3415;-.0005,.3801,-.7727; 0.7216123 0.6922097 0.4701407 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= 1.21D-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 -860.033002832610 -860.033002833 1 8.574113435037e+02 -3.698198668683e+03 1.151957604193e+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 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= 3.54D+01 1.14D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.46D+00 2.23D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.26D-02 1.75D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.52D-05 1.13D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.69D-07 4.06D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.92D-10 1.55D-06. 6 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.45D-13 5.32D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.41D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.992 -0.003 75.760 -0.002 2.276 68.657 90.494 -0.007 89.825 -0.005 3.240 84.489 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3954.900S Mon Apr 24 20:51:20 2023 -24.65098 -24.64331 -24.64315 -19.18126 -19.16342 -19.14284 -19.14280 -19.13901 -19.13896 -19.13516 -6.86069 -1.20250 -1.16016 -1.15663 -1.08943 -1.05297 -1.03715 -1.03472 -1.02474 -1.02289 -1.01816 -0.59932 -0.58760 -0.58019 -0.57150 -0.55974 -0.55677 -0.55054 -0.54954 -0.52954 -0.50415 -0.50066 -0.45807 -0.44611 -0.43919 -0.42885 -0.42256 -0.41577 -0.41108 -0.40287 -0.39561 -0.38804 -0.38687 -0.37290 -0.36770 -0.35716 -0.34082 -0.34051 -0.33514 -0.33456 -0.33022 -0.01778 0.00367 0.00747 0.03221 0.04234 0.07084 0.07768 0.07907 0.09427 0.10273 0.10592 0.11497 0.13192 0.13754 0.14312 0.15117 0.15395 0.15544 0.16055 0.16175 0.17786 0.17870 0.18468 0.19538 0.21126 0.21149 0.21898 0.22085 0.22729 0.22781 0.23208 0.24138 0.24211 0.25780 0.26196 0.26266 0.26957 0.27499 0.28564 0.29152 0.29485 0.30239 0.30615 0.31392 0.32011 0.32258 0.33706 0.35060 0.35105 0.36946 0.37023 0.37465 0.39341 0.41012 0.43698 0.44108 0.45274 0.46383 0.47709 0.49222 0.49756 0.50277 0.51004 0.52756 0.52926 0.52964 0.55476 0.55980 0.56838 0.57320 0.59230 0.60420 0.61301 0.62397 0.63279 0.63716 0.66259 0.67371 0.69996 0.77433 0.90473 0.91602 0.93130 0.95756 0.96268 0.96716 0.98078 1.00011 1.00113 1.01446 1.02101 1.02552 1.03016 1.03762 1.04041 1.04230 1.06897 1.08374 1.09739 1.10528 1.11211 1.11772 1.17206 1.24126 1.24306 1.24972 1.28594 1.28779 1.30105 1.30383 1.31638 1.32329 1.32968 1.35897 1.36348 1.36577 1.37948 1.38136 1.38316 1.39595 1.41787 1.41883 1.42578 1.44290 1.44928 1.46292 1.47468 1.48253 1.50325 1.51174 1.52489 1.54495 1.55327 1.57431 1.59433 1.61260 1.63768 1.63920 1.66413 1.68884 1.69042 1.70828 1.73812 1.74588 1.76882 1.77850 1.80331 1.83029 1.89006 1.89281 1.99741 2.00932 2.03109 2.03764 2.09422 2.11330 2.14445 2.16725 2.19648 2.19905 2.27553 2.27813 2.28800 2.33597 2.34149 2.35613 2.37350 2.41453 2.42835 2.46054 2.46696 2.48551 2.50562 2.60966 2.62279 2.66281 2.67150 2.70830 2.73055 2.74780 2.76938 2.79550 2.84564 2.93748 3.02794 3.05526 3.09991 3.11120 3.11317 3.12158 3.12326 3.13683 3.14416 3.14630 3.16906 3.18203 3.22640 3.27505 3.29637 3.29789 3.30917 3.31710 3.31930 3.33679 3.50256 3.54308 3.66246 3.67662 3.70879 3.71731 3.73335 3.77547 3.80199 3.81307 3.81311 3.84305 3.85812 3.86468 3.86659 3.88407 3.89540 3.89564 3.90784 3.91637 3.92619 3.93566 3.96164 3.96333 4.09197 4.22070 4.25257 4.37739 4.65375 4.73201 4.94935 4.96576 4.96975 4.99452 5.00054 5.05387 5.16623 5.29767 5.34910 5.37608 5.39229 5.39468 5.44912 5.55838 5.63048 5.64584 5.64822 5.64997 5.68755 5.73588 5.75479 6.32116 6.35400 6.40579 6.43591 6.46037 6.49385 6.52069 6.65248 6.73075 14.56573 49.86618 49.87257 49.88156 49.88868 49.91687 49.93840 49.96632 66.82541 66.85487 66.87157 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 -0.658707 0.456642 0.455435 0.407399 -0.640001 0.313595 -0.869080 0.515588 0.285865 0.294033 -0.666708 0.325355 -0.640970 0.286409 0.313753 -0.665987 0.325649 0.406694 -0.641256 0.299873 0.308113 1.013197 -0.365393 -0.365377 -0.494122 -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 0.768958 -0.040541 -0.575047 0.066047 -0.040808 0.066356 -0.033270 1.013197 -0.365393 -0.365377 -0.494122 0.00000 -6.93097287e-03 -9.90528920e-02 -8.45479152e-02 7.99923159e+01 -2.85607858e-03 7.57599973e+01 -2.03867845e-03 2.27615371e+00 6.86569863e+01 -5.8534 -5.0946 -0.0006 0.0006 0.0012 5.9799 42.6231 46.3640 53.1116 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.6217 46.3569 53.1092 73.6362 82.0241 87.2708 88.5191 125.7320 142.0889 155.0027 158.8560 170.2118 170.6594 190.7353 201.6796 205.8338 233.5844 241.5953 273.9181 321.3899 344.1748 346.2654 358.5976 371.5201 387.8875 390.1280 402.8566 494.5934 501.5297 514.1761 534.1064 593.3389 599.1946 619.7298 647.5725 733.1827 751.8285 776.4081 803.7751 830.5115 926.3805 956.5059 989.7494 1038.6458 1051.0471 1057.3985 1171.1357 1445.7050 1616.3430 1646.3186 1650.7797 1696.8126 1712.9769 1795.3444 1846.0969 2433.1669 2586.3380 2902.2288 3456.0419 3463.6049 3645.3835 3655.8916 3667.9584 3678.1529 3709.4727 3884.5554 3894.4090 3894.7694 3896.3960 5.6349 8.8097 5.5800 12.2711 9.2520 6.7399 6.8352 6.6639 6.2196 1.3690 4.3749 3.8201 1.7801 2.1189 1.1103 4.4448 5.2093 5.2884 7.2890 1.5063 2.9505 1.0707 2.4951 5.3416 3.4558 1.3435 1.4053 6.0889 8.3731 5.2750 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8282,1.7183,1.2745;1.3977,.9083,1.5827;1.1541,1.9592,.3197;1.552,-1.0874,2.0368;-.603,1.6427,-2.6536;-1.2122,.9925,-2.2616;-1.426,.649,.8129;-.1188,1.3601,1.1585;-1.1482,2.2743,-3.1307;-2.2955,.8544,1.1644;2.1775,-.3501,1.8533;2.5973,-.5754,1.0055;.3221,-2.3417,2.132;.0261,-2.7837,2.9325;-.4697,-2.2066,1.5819;1.6053,2.1141,-1.107;2.1547,1.3319,-1.2859;.8288,2.0277,-1.7054;2.5692,-.5732,-.9698;1.6324,-.8368,-1.0083;3.0525,-1.1643,-1.5552;-1.4243,-.4738,-.1167;-1.8675,-1.6596,.5068;-2.2064,-.199,-1.2583;-.0699,-.6573,-.5288; Gaussian 16 24-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 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:.8282,1.7183,1.2745;1.3977,.9083,1.5827;1.1541,1.9592,.3197;1.552,-1.0874,2.0368;-.603,1.6427,-2.6536;-1.2122,.9925,-2.2616;-1.426,.649,.8129;-.1188,1.3601,1.1585;-1.1482,2.2743,-3.1307;-2.2955,.8544,1.1644;2.1775,-.3501,1.8533;2.5973,-.5754,1.0055;.3221,-2.3417,2.132;.0261,-2.7837,2.9325;-.4697,-2.2066,1.5819;1.6053,2.1141,-1.107;2.1547,1.3319,-1.2859;.8288,2.0277,-1.7054;2.5692,-.5732,-.9698;1.6324,-.8368,-1.0083;3.0525,-1.1643,-1.5552;-1.4243,-.4738,-.1167;-1.8675,-1.6596,.5068;-2.2064,-.199,-1.2583;-.0699,-.6573,-.5288; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 828.8236540784 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) -0.0269359255 0.000000 1.037051 0.000000 1.037204 1.660985 0.000000 2.996173 2.052500 3.519740 0.000000 4.181348 4.742150 3.468165 5.839260 0.000000 4.146587 4.647286 3.632853 5.517488 0.973515 0.000000 2.537333 2.938211 2.935472 3.658045 3.698816 3.100975 0.000000 1.019112 1.638248 1.637901 3.090840 3.853052 3.609384 1.527728 0.000000 4.860139 5.528423 4.159983 6.730126 0.961106 1.550000 4.274411 4.504704 0.000000 3.242849 3.717196 3.719415 4.397125 4.250087 3.595846 0.960114 2.234692 4.666955 0.000000 2.536491 1.504902 2.954985 0.984139 5.658074 5.497680 3.881419 2.946239 6.541186 4.683229 0.000000 2.909135 1.993333 2.996225 1.555095 5.343296 5.257819 4.209871 3.338664 6.265581 5.099895 0.972461 0.000000 4.180381 3.467166 4.740778 1.759264 6.295526 5.724920 3.706791 3.853040 7.152995 4.243034 2.736179 3.092805 0.000000 4.864203 4.163394 5.531207 2.451116 7.154937 6.539965 4.287715 4.509910 7.982738 4.663857 3.422781 3.898820 0.961095 0.000000 4.145329 3.631701 4.645823 2.355089 5.724881 5.055453 3.108070 3.608832 6.538113 3.588524 3.244586 3.521241 0.973532 1.550133 0.000000 2.536119 2.954895 1.504358 4.487274 2.736855 3.244910 3.875694 2.945026 3.420902 4.686375 3.893927 3.560904 5.656137 6.542113 5.495764 0.000000 2.909422 2.996919 1.993232 4.154134 3.093875 3.521887 4.206318 3.338393 3.898790 5.102638 3.561492 3.014036 5.341964 6.266127 5.256692 0.972477 0.000000 2.995911 3.519699 2.052265 4.922472 1.759837 2.355133 3.650545 3.089545 2.449606 4.401530 4.487419 4.153648 5.837309 6.730787 5.515530 0.984142 1.555084 0.000000 3.649490 3.175254 3.174662 3.215370 4.219947 4.291732 4.542353 3.936034 5.157153 5.500720 2.858831 1.975529 4.218801 5.155709 4.291106 2.858197 1.975120 3.214751 0.000000 3.519440 3.132645 3.132151 3.056390 3.721853 3.606795 3.857185 3.547953 4.681374 4.796780 2.953364 2.248276 3.720600 4.679731 3.606066 2.952680 2.247981 3.055685 0.973937 0.000000 4.611309 4.108556 4.108028 3.893537 4.738010 4.831024 5.380779 4.877899 5.652618 6.330301 3.611948 2.666697 4.736742 5.649829 4.830445 3.611549 2.666403 3.893139 0.962149 1.556640 0.000000 3.437247 3.572345 3.571898 3.724517 3.404429 2.606816 1.457680 2.587229 4.088086 2.040720 4.107132 4.176443 3.405229 4.091036 2.607476 4.105610 4.175782 3.722583 4.084752 3.204650 4.752637 0.000000 4.389340 4.291006 4.718156 3.789570 4.742635 3.889326 2.370227 3.549809 5.405946 2.633567 4.459729 4.621518 2.810837 3.276132 1.846317 5.376332 5.323666 5.075390 4.800486 3.901484 5.357576 1.411115 0.000000 4.393134 4.720831 4.294298 5.076574 2.812443 1.847852 2.370160 3.553792 3.277635 2.643296 5.377940 5.323667 4.741125 5.406176 3.887534 4.461138 4.622091 3.790776 4.798842 3.899393 5.354972 1.410790 2.315958 0.000000 3.114811 3.010520 3.010733 3.065570 3.176313 2.651250 2.312033 2.630455 4.065290 3.178931 3.289262 3.078112 3.173480 4.063418 2.648621 3.289516 3.078826 3.066100 2.676972 1.777596 3.325643 1.427528 2.304024 2.303607 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:-.0026,-1.3052,1.8468;-.8338,-1.6231,1.3143;.8271,-1.6264,1.3138;-2.464,-1.1985,.1417;3.1487,.3318,-.3607;2.53,1.082,-.4074;.0071,1.1911,1.3924;-.0002,-.2889,1.7712;3.9918,.6912,-.0715;-.001,1.934,2.0005;-1.9512,-2.0037,.3809;-1.5116,-2.2809,-.441;-3.1469,.343,-.3607;-3.9909,.7062,-.079;-2.5255,1.091,-.4065;1.9427,-2.0105,.3805;1.5025,-2.2865,-.4415;2.4584,-1.2072,.1412;-.0042,-2.1278,-1.7088;-.0025,-1.1547,-1.6694;-.0049,-2.3722,-2.6394;.0035,1.5871,-.0105;-1.1545,2.3255,-.3344;1.1615,2.3219,-.3415;-.0005,.3801,-.7727; 0.7216123 0.6922097 0.4701407 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= 1.21D-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 -860.033002832609 -860.033002833 1 8.574113395395e+02 -3.698198667466e+03 1.151957606941e+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. PT45.800S Mon Apr 24 20:51:26 2023 -24.65098 -24.64331 -24.64315 -19.18126 -19.16342 -19.14284 -19.14280 -19.13901 -19.13896 -19.13516 -6.86069 -1.20250 -1.16016 -1.15663 -1.08943 -1.05297 -1.03715 -1.03472 -1.02474 -1.02289 -1.01816 -0.59932 -0.58760 -0.58019 -0.57150 -0.55974 -0.55677 -0.55054 -0.54954 -0.52954 -0.50415 -0.50066 -0.45807 -0.44611 -0.43919 -0.42885 -0.42256 -0.41577 -0.41108 -0.40287 -0.39561 -0.38804 -0.38687 -0.37290 -0.36770 -0.35716 -0.34082 -0.34051 -0.33514 -0.33456 -0.33022 -0.01778 0.00367 0.00747 0.03221 0.04234 0.07084 0.07768 0.07907 0.09427 0.10273 0.10592 0.11497 0.13192 0.13754 0.14312 0.15117 0.15395 0.15544 0.16055 0.16175 0.17786 0.17870 0.18468 0.19538 0.21126 0.21149 0.21898 0.22085 0.22729 0.22781 0.23208 0.24138 0.24211 0.25780 0.26196 0.26266 0.26957 0.27499 0.28564 0.29152 0.29485 0.30239 0.30615 0.31392 0.32011 0.32258 0.33706 0.35060 0.35105 0.36946 0.37023 0.37465 0.39341 0.41012 0.43698 0.44108 0.45274 0.46383 0.47709 0.49222 0.49756 0.50277 0.51004 0.52756 0.52926 0.52964 0.55476 0.55980 0.56838 0.57320 0.59230 0.60420 0.61301 0.62397 0.63279 0.63716 0.66259 0.67371 0.69996 0.77433 0.90473 0.91602 0.93130 0.95756 0.96268 0.96716 0.98078 1.00011 1.00113 1.01446 1.02101 1.02552 1.03016 1.03762 1.04041 1.04230 1.06897 1.08374 1.09739 1.10528 1.11211 1.11772 1.17206 1.24126 1.24306 1.24972 1.28594 1.28779 1.30105 1.30383 1.31638 1.32329 1.32968 1.35897 1.36348 1.36577 1.37948 1.38136 1.38316 1.39595 1.41787 1.41883 1.42578 1.44290 1.44928 1.46292 1.47468 1.48253 1.50325 1.51174 1.52489 1.54495 1.55327 1.57431 1.59433 1.61260 1.63768 1.63920 1.66413 1.68884 1.69042 1.70828 1.73812 1.74588 1.76882 1.77850 1.80331 1.83029 1.89006 1.89281 1.99741 2.00932 2.03109 2.03764 2.09422 2.11330 2.14445 2.16725 2.19648 2.19905 2.27553 2.27813 2.28800 2.33597 2.34149 2.35613 2.37350 2.41453 2.42835 2.46054 2.46696 2.48551 2.50562 2.60966 2.62279 2.66281 2.67150 2.70830 2.73055 2.74780 2.76938 2.79550 2.84564 2.93748 3.02794 3.05526 3.09991 3.11120 3.11317 3.12158 3.12326 3.13683 3.14416 3.14630 3.16906 3.18203 3.22640 3.27505 3.29637 3.29789 3.30917 3.31710 3.31930 3.33679 3.50256 3.54308 3.66246 3.67662 3.70879 3.71731 3.73335 3.77547 3.80199 3.81307 3.81311 3.84305 3.85812 3.86468 3.86659 3.88407 3.89540 3.89564 3.90784 3.91637 3.92619 3.93566 3.96164 3.96333 4.09197 4.22070 4.25257 4.37739 4.65375 4.73201 4.94935 4.96576 4.96975 4.99452 5.00054 5.05387 5.16623 5.29767 5.34910 5.37608 5.39229 5.39468 5.44912 5.55838 5.63048 5.64584 5.64822 5.64997 5.68755 5.73588 5.75479 6.32116 6.35400 6.40579 6.43591 6.46037 6.49385 6.52069 6.65248 6.73075 14.56573 49.86618 49.87257 49.88156 49.88868 49.91687 49.93840 49.96632 66.82541 66.85487 66.87157 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 -0.658707 0.456641 0.455435 0.407399 -0.640001 0.313595 -0.869080 0.515588 0.285865 0.294033 -0.666707 0.325355 -0.640970 0.286409 0.313753 -0.665987 0.325649 0.406694 -0.641256 0.299873 0.308113 1.013197 -0.365393 -0.365377 -0.494122 -0.00000 -0.0176 -0.2518 -0.2149 0.3315 -56.5516 -74.4363 -61.1300 -0.0720 0.0553 13.8857 7.4877 -10.3970 2.9093 -0.0720 0.0553 13.8857 0.0149 -0.9388 -24.3110 -0.1924 42.2015 8.8129 -0.0994 -2.7927 -8.8026 -0.0328 -851.9961 -1196.3845 -373.8170 -1.2036 1.1875 -0.1002 85.2003 0.0230 91.0184 -432.3638 -315.3665 -210.3725 17.0803 0.0987 -0.0183 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0330028 RMSD=2.102e-09 Dipole=0.1180566,-0.03493,-0.0430164 Quadrupole=-1.4369928,-1.7490145,3.1860073,-9.3087945,-6.426132,-4.325258 PG=C01 [X(B1F3H14O7)] 0 0.8282197884 1.7183169465 1.2744857529 0 1.3977005581 0.9082660881 1.5826790735 0 1.1541281145 1.959235034 0.3197422261 0 1.5519778976 -1.0874170847 2.0367733722 0 -0.6029669482 1.6427465873 -2.6535757145 0 -1.2122290604 0.9924513177 -2.2615960314 0 -1.4259937549 0.648972213 0.8128751343 0 -0.1187870177 1.3601168144 1.1584707214 0 -1.1481787709 2.2742645622 -3.1307066326 0 -2.2954959204 0.8543994183 1.1644200613 0 2.1774557481 -0.3501043008 1.8532634027 0 2.5972912448 -0.5753950043 1.0055241796 0 0.3220975312 -2.3417442433 2.132000332 0 0.0260950619 -2.7836973116 2.9324777474 0 -0.4696610462 -2.2065718172 1.5818983229 0 1.6052750783 2.1140645773 -1.1069983675 0 2.1547486661 1.3319060127 -1.2859327309 0 0.8287614648 2.0276656383 -1.7054109359 0 2.569170286 -0.5731964686 -0.9698029514 0 1.6323853355 -0.8368394027 -1.0082656159 0 3.0525126827 -1.1643381283 -1.5551769883 0 -1.4242696541 -0.4738350049 -0.1167112811 0 -1.8674920287 -1.6595767185 0.5068388158 0 -2.2063574308 -0.1990126794 -1.258262423 0 -0.0698899513 -0.6572968658 -0.5288185949 Gaussian 16 24-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 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:.8282,1.7183,1.2745;1.3977,.9083,1.5827;1.1541,1.9592,.3197;1.552,-1.0874,2.0368;-.603,1.6427,-2.6536;-1.2122,.9925,-2.2616;-1.426,.649,.8129;-.1188,1.3601,1.1585;-1.1482,2.2743,-3.1307;-2.2955,.8544,1.1644;2.1775,-.3501,1.8533;2.5973,-.5754,1.0055;.3221,-2.3417,2.132;.0261,-2.7837,2.9325;-.4697,-2.2066,1.5819;1.6053,2.1141,-1.107;2.1547,1.3319,-1.2859;.8288,2.0277,-1.7054;2.5692,-.5732,-.9698;1.6324,-.8368,-1.0083;3.0525,-1.1643,-1.5552;-1.4243,-.4738,-.1167;-1.8675,-1.6596,.5068;-2.2064,-.199,-1.2583;-.0699,-.6573,-.5288; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 828.8236540784 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) -0.0269359255 0.000000 1.037051 0.000000 1.037204 1.660985 0.000000 2.996173 2.052500 3.519740 0.000000 4.181348 4.742150 3.468165 5.839260 0.000000 4.146587 4.647286 3.632853 5.517488 0.973515 0.000000 2.537333 2.938211 2.935472 3.658045 3.698816 3.100975 0.000000 1.019112 1.638248 1.637901 3.090840 3.853052 3.609384 1.527728 0.000000 4.860139 5.528423 4.159983 6.730126 0.961106 1.550000 4.274411 4.504704 0.000000 3.242849 3.717196 3.719415 4.397125 4.250087 3.595846 0.960114 2.234692 4.666955 0.000000 2.536491 1.504902 2.954985 0.984139 5.658074 5.497680 3.881419 2.946239 6.541186 4.683229 0.000000 2.909135 1.993333 2.996225 1.555095 5.343296 5.257819 4.209871 3.338664 6.265581 5.099895 0.972461 0.000000 4.180381 3.467166 4.740778 1.759264 6.295526 5.724920 3.706791 3.853040 7.152995 4.243034 2.736179 3.092805 0.000000 4.864203 4.163394 5.531207 2.451116 7.154937 6.539965 4.287715 4.509910 7.982738 4.663857 3.422781 3.898820 0.961095 0.000000 4.145329 3.631701 4.645823 2.355089 5.724881 5.055453 3.108070 3.608832 6.538113 3.588524 3.244586 3.521241 0.973532 1.550133 0.000000 2.536119 2.954895 1.504358 4.487274 2.736855 3.244910 3.875694 2.945026 3.420902 4.686375 3.893927 3.560904 5.656137 6.542113 5.495764 0.000000 2.909422 2.996919 1.993232 4.154134 3.093875 3.521887 4.206318 3.338393 3.898790 5.102638 3.561492 3.014036 5.341964 6.266127 5.256692 0.972477 0.000000 2.995911 3.519699 2.052265 4.922472 1.759837 2.355133 3.650545 3.089545 2.449606 4.401530 4.487419 4.153648 5.837309 6.730787 5.515530 0.984142 1.555084 0.000000 3.649490 3.175254 3.174662 3.215370 4.219947 4.291732 4.542353 3.936034 5.157153 5.500720 2.858831 1.975529 4.218801 5.155709 4.291106 2.858197 1.975120 3.214751 0.000000 3.519440 3.132645 3.132151 3.056390 3.721853 3.606795 3.857185 3.547953 4.681374 4.796780 2.953364 2.248276 3.720600 4.679731 3.606066 2.952680 2.247981 3.055685 0.973937 0.000000 4.611309 4.108556 4.108028 3.893537 4.738010 4.831024 5.380779 4.877899 5.652618 6.330301 3.611948 2.666697 4.736742 5.649829 4.830445 3.611549 2.666403 3.893139 0.962149 1.556640 0.000000 3.437247 3.572345 3.571898 3.724517 3.404429 2.606816 1.457680 2.587229 4.088086 2.040720 4.107132 4.176443 3.405229 4.091036 2.607476 4.105610 4.175782 3.722583 4.084752 3.204650 4.752637 0.000000 4.389340 4.291006 4.718156 3.789570 4.742635 3.889326 2.370227 3.549809 5.405946 2.633567 4.459729 4.621518 2.810837 3.276132 1.846317 5.376332 5.323666 5.075390 4.800486 3.901484 5.357576 1.411115 0.000000 4.393134 4.720831 4.294298 5.076574 2.812443 1.847852 2.370160 3.553792 3.277635 2.643296 5.377940 5.323667 4.741125 5.406176 3.887534 4.461138 4.622091 3.790776 4.798842 3.899393 5.354972 1.410790 2.315958 0.000000 3.114811 3.010520 3.010733 3.065570 3.176313 2.651250 2.312033 2.630455 4.065290 3.178931 3.289262 3.078112 3.173480 4.063418 2.648621 3.289516 3.078826 3.066100 2.676972 1.777596 3.325643 1.427528 2.304024 2.303607 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:-.0026,-1.3052,1.8468;-.8338,-1.6231,1.3143;.8271,-1.6264,1.3138;-2.464,-1.1985,.1417;3.1487,.3318,-.3607;2.53,1.082,-.4074;.0071,1.1911,1.3924;-.0002,-.2889,1.7712;3.9918,.6912,-.0715;-.001,1.934,2.0005;-1.9512,-2.0037,.3809;-1.5116,-2.2809,-.441;-3.1469,.343,-.3607;-3.9909,.7062,-.079;-2.5255,1.091,-.4065;1.9427,-2.0105,.3805;1.5025,-2.2865,-.4415;2.4584,-1.2072,.1412;-.0042,-2.1278,-1.7088;-.0025,-1.1547,-1.6694;-.0049,-2.3722,-2.6394;.0035,1.5871,-.0105;-1.1545,2.3255,-.3344;1.1615,2.3219,-.3415;-.0005,.3801,-.7727; 0.7216123 0.6922097 0.4701407 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= 1.21D-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 -860.033002832608 -860.033002833 1 8.574113395395e+02 -3.698198667466e+03 1.151957606941e+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 7.5751 163.67 0.0176 0.000 49 52 -0.10494 51 52 0.65151 51 53 -0.21295 -859.754622649 2 Singlet-A 7.7933 159.09 0.0438 0.000 47 52 0.15956 48 54 -0.14542 49 54 -0.19579 50 52 0.62184 51 54 -0.10268 3 Singlet-A 7.8031 158.89 0.0024 0.000 47 54 -0.13048 48 52 0.18547 49 52 0.60386 50 54 -0.22386 4 Singlet-A 7.9616 155.73 0.0761 0.000 47 54 -0.16956 48 52 0.60786 49 52 -0.24161 49 53 -0.10681 5 Singlet-A 7.9821 155.33 0.0313 0.000 47 52 0.62457 48 54 -0.17086 50 52 -0.22998 6 Singlet-A 8.2161 150.90 0.0191 0.000 46 52 0.57727 46 53 0.31588 49 53 -0.12106 51 53 0.13294 7 Singlet-A 8.3058 149.27 0.0076 0.000 46 52 -0.13709 49 52 -0.11094 51 52 0.21650 51 53 0.61638 51 55 0.11937 8 Singlet-A 8.4496 146.73 0.0154 0.000 47 52 0.21333 48 54 0.17561 49 54 0.24028 50 52 0.17561 50 53 0.22331 50 55 -0.13907 51 54 0.48632 9 Singlet-A 8.4773 146.25 0.0000 0.000 47 54 0.21163 48 52 0.26059 48 53 0.10212 48 55 -0.11049 49 52 0.17559 49 53 0.28304 49 55 -0.13278 50 54 0.45725 51 55 -0.10078 10 Singlet-A 8.5286 145.37 0.0017 0.000 47 52 -0.11303 48 54 -0.11022 49 54 -0.30011 50 53 -0.40832 51 54 0.45001 11 Singlet-A 8.5697 144.68 0.0002 0.000 46 52 0.11363 47 54 -0.12813 48 53 -0.17478 49 52 -0.13273 49 53 0.58682 50 54 -0.18674 51 53 0.13222 12 Singlet-A 8.5733 144.62 0.0136 0.000 47 53 -0.19725 48 54 -0.19640 49 54 -0.31625 50 52 -0.15331 50 53 0.49126 51 54 0.15794 13 Singlet-A 8.6659 143.07 0.0163 0.000 45 52 0.61789 45 53 -0.15681 47 53 -0.27067 14 Singlet-A 8.7168 142.24 0.0000 0.000 47 54 0.15272 48 53 0.60843 49 53 0.13589 50 54 -0.25392 15 Singlet-A 8.7285 142.05 0.0038 0.000 45 52 0.24163 47 53 0.54295 48 54 0.17079 49 54 -0.28368 50 53 0.14391 16 Singlet-A 8.7909 141.04 0.0014 0.000 47 52 0.13848 47 53 -0.28275 47 55 -0.11379 48 54 0.52410 49 54 -0.29874 17 Singlet-A 8.7957 140.96 0.0008 0.000 44 52 0.15591 47 54 0.53514 48 52 0.13707 48 53 -0.26077 48 55 -0.11501 50 54 -0.27359 18 Singlet-A 8.8392 140.27 0.0007 0.000 44 52 0.62618 46 52 -0.14920 46 53 0.19346 47 54 -0.14414 19 Singlet-A 9.0259 137.37 0.0079 0.000 44 52 -0.24277 46 52 -0.30849 46 53 0.53944 51 55 -0.12048 20 Singlet-A 9.0829 136.50 0.0000 0.000 42 52 -0.12941 49 55 -0.12568 51 53 -0.14217 51 55 0.63577 PT3052.400S Mon Apr 24 20:57:50 2023 -24.65098 -24.64331 -24.64315 -19.18126 -19.16342 -19.14284 -19.14280 -19.13901 -19.13896 -19.13516 -6.86069 -1.20250 -1.16016 -1.15663 -1.08943 -1.05297 -1.03715 -1.03472 -1.02474 -1.02289 -1.01816 -0.59932 -0.58760 -0.58019 -0.57150 -0.55974 -0.55677 -0.55054 -0.54954 -0.52954 -0.50415 -0.50066 -0.45807 -0.44611 -0.43919 -0.42885 -0.42256 -0.41577 -0.41108 -0.40287 -0.39561 -0.38804 -0.38687 -0.37290 -0.36770 -0.35716 -0.34082 -0.34051 -0.33514 -0.33456 -0.33022 -0.01778 0.00367 0.00747 0.03221 0.04234 0.07084 0.07768 0.07907 0.09427 0.10273 0.10592 0.11497 0.13192 0.13754 0.14312 0.15117 0.15395 0.15544 0.16055 0.16175 0.17786 0.17870 0.18468 0.19538 0.21126 0.21149 0.21898 0.22085 0.22729 0.22781 0.23208 0.24138 0.24211 0.25780 0.26196 0.26266 0.26957 0.27499 0.28564 0.29152 0.29485 0.30239 0.30615 0.31392 0.32011 0.32258 0.33706 0.35060 0.35105 0.36946 0.37023 0.37465 0.39341 0.41012 0.43698 0.44108 0.45274 0.46383 0.47709 0.49222 0.49756 0.50277 0.51004 0.52756 0.52926 0.52964 0.55476 0.55980 0.56838 0.57320 0.59230 0.60420 0.61301 0.62397 0.63279 0.63716 0.66259 0.67371 0.69996 0.77433 0.90473 0.91602 0.93130 0.95756 0.96268 0.96716 0.98078 1.00011 1.00113 1.01446 1.02101 1.02552 1.03016 1.03762 1.04041 1.04230 1.06897 1.08374 1.09739 1.10528 1.11211 1.11772 1.17206 1.24126 1.24306 1.24972 1.28594 1.28779 1.30105 1.30383 1.31638 1.32329 1.32968 1.35897 1.36348 1.36577 1.37948 1.38136 1.38316 1.39595 1.41787 1.41883 1.42578 1.44290 1.44928 1.46292 1.47468 1.48253 1.50325 1.51174 1.52489 1.54495 1.55327 1.57431 1.59433 1.61260 1.63768 1.63920 1.66413 1.68884 1.69042 1.70828 1.73812 1.74588 1.76882 1.77850 1.80331 1.83029 1.89006 1.89281 1.99741 2.00932 2.03109 2.03764 2.09422 2.11330 2.14445 2.16725 2.19648 2.19905 2.27553 2.27813 2.28800 2.33597 2.34149 2.35613 2.37350 2.41453 2.42835 2.46054 2.46696 2.48551 2.50562 2.60966 2.62279 2.66281 2.67150 2.70830 2.73055 2.74780 2.76938 2.79550 2.84564 2.93748 3.02794 3.05526 3.09991 3.11120 3.11317 3.12158 3.12326 3.13683 3.14416 3.14630 3.16906 3.18203 3.22640 3.27505 3.29637 3.29789 3.30917 3.31710 3.31930 3.33679 3.50256 3.54308 3.66246 3.67662 3.70879 3.71731 3.73335 3.77547 3.80199 3.81307 3.81311 3.84305 3.85812 3.86468 3.86659 3.88407 3.89540 3.89564 3.90784 3.91637 3.92619 3.93566 3.96164 3.96333 4.09197 4.22070 4.25257 4.37739 4.65375 4.73201 4.94935 4.96576 4.96975 4.99452 5.00054 5.05387 5.16623 5.29767 5.34910 5.37608 5.39229 5.39468 5.44912 5.55838 5.63048 5.64584 5.64822 5.64997 5.68755 5.73588 5.75479 6.32116 6.35400 6.40579 6.43591 6.46037 6.49385 6.52069 6.65248 6.73075 14.56573 49.86618 49.87257 49.88156 49.88868 49.91687 49.93840 49.96632 66.82541 66.85487 66.87157 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 -0.658707 0.456641 0.455435 0.407399 -0.640001 0.313595 -0.869080 0.515588 0.285865 0.294033 -0.666707 0.325355 -0.640970 0.286409 0.313753 -0.665987 0.325649 0.406694 -0.641256 0.299873 0.308113 1.013197 -0.365393 -0.365377 -0.494122 0.00000 -0.0176 -0.2518 -0.2149 0.3315 -56.5516 -74.4363 -61.1300 -0.0720 0.0553 13.8857 7.4877 -10.3970 2.9093 -0.0720 0.0553 13.8857 0.0149 -0.9388 -24.3110 -0.1924 42.2015 8.8129 -0.0994 -2.7927 -8.8026 -0.0328 -851.9961 -1196.3845 -373.8170 -1.2036 1.1875 -0.1002 85.2003 0.0230 91.0184 -432.3638 -315.3665 -210.3725 17.0803 0.0987 -0.0183 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0330028 RMSD=2.102e-09 PG=C01[X(B1F3H14O7)] 0 0.8282197884 1.7183169465 1.2744857529 0 1.3977005581 0.9082660881 1.5826790735 0 1.1541281145 1.959235034 0.3197422261 0 1.5519778976 -1.0874170847 2.0367733722 0 -0.6029669482 1.6427465873 -2.6535757145 0 -1.2122290604 0.9924513177 -2.2615960314 0 -1.4259937549 0.648972213 0.8128751343 0 -0.1187870177 1.3601168144 1.1584707214 0 -1.1481787709 2.2742645622 -3.1307066326 0 -2.2954959204 0.8543994183 1.1644200613 0 2.1774557481 -0.3501043008 1.8532634027 0 2.5972912448 -0.5753950043 1.0055241796 0 0.3220975312 -2.3417442433 2.132000332 0 0.0260950619 -2.7836973116 2.9324777474 0 -0.4696610462 -2.2065718172 1.5818983229 0 1.6052750783 2.1140645773 -1.1069983675 0 2.1547486661 1.3319060127 -1.2859327309 0 0.8287614648 2.0276656383 -1.7054109359 0 2.569170286 -0.5731964686 -0.9698029514 0 1.6323853355 -0.8368394027 -1.0082656159 0 3.0525126827 -1.1643381283 -1.5551769883 0 -1.4242696541 -0.4738350049 -0.1167112811 0 -1.8674920287 -1.6595767185 0.5068388158 0 -2.2063574308 -0.1990126794 -1.258262423 0 -0.0698899513 -0.6572968658 -0.5288185949 Gaussian 16 24-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 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:.8282,1.7183,1.2745;1.3977,.9083,1.5827;1.1541,1.9592,.3197;1.552,-1.0874,2.0368;-.603,1.6427,-2.6536;-1.2122,.9925,-2.2616;-1.426,.649,.8129;-.1188,1.3601,1.1585;-1.1482,2.2743,-3.1307;-2.2955,.8544,1.1644;2.1775,-.3501,1.8533;2.5973,-.5754,1.0055;.3221,-2.3417,2.132;.0261,-2.7837,2.9325;-.4697,-2.2066,1.5819;1.6053,2.1141,-1.107;2.1547,1.3319,-1.2859;.8288,2.0277,-1.7054;2.5692,-.5732,-.9698;1.6324,-.8368,-1.0083;3.0525,-1.1643,-1.5552;-1.4243,-.4738,-.1167;-1.8675,-1.6596,.5068;-2.2064,-.199,-1.2583;-.0699,-.6573,-.5288; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 828.8236540784 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) -0.0269359255 0.000000 1.037051 0.000000 1.037204 1.660985 0.000000 2.996173 2.052500 3.519740 0.000000 4.181348 4.742150 3.468165 5.839260 0.000000 4.146587 4.647286 3.632853 5.517488 0.973515 0.000000 2.537333 2.938211 2.935472 3.658045 3.698816 3.100975 0.000000 1.019112 1.638248 1.637901 3.090840 3.853052 3.609384 1.527728 0.000000 4.860139 5.528423 4.159983 6.730126 0.961106 1.550000 4.274411 4.504704 0.000000 3.242849 3.717196 3.719415 4.397125 4.250087 3.595846 0.960114 2.234692 4.666955 0.000000 2.536491 1.504902 2.954985 0.984139 5.658074 5.497680 3.881419 2.946239 6.541186 4.683229 0.000000 2.909135 1.993333 2.996225 1.555095 5.343296 5.257819 4.209871 3.338664 6.265581 5.099895 0.972461 0.000000 4.180381 3.467166 4.740778 1.759264 6.295526 5.724920 3.706791 3.853040 7.152995 4.243034 2.736179 3.092805 0.000000 4.864203 4.163394 5.531207 2.451116 7.154937 6.539965 4.287715 4.509910 7.982738 4.663857 3.422781 3.898820 0.961095 0.000000 4.145329 3.631701 4.645823 2.355089 5.724881 5.055453 3.108070 3.608832 6.538113 3.588524 3.244586 3.521241 0.973532 1.550133 0.000000 2.536119 2.954895 1.504358 4.487274 2.736855 3.244910 3.875694 2.945026 3.420902 4.686375 3.893927 3.560904 5.656137 6.542113 5.495764 0.000000 2.909422 2.996919 1.993232 4.154134 3.093875 3.521887 4.206318 3.338393 3.898790 5.102638 3.561492 3.014036 5.341964 6.266127 5.256692 0.972477 0.000000 2.995911 3.519699 2.052265 4.922472 1.759837 2.355133 3.650545 3.089545 2.449606 4.401530 4.487419 4.153648 5.837309 6.730787 5.515530 0.984142 1.555084 0.000000 3.649490 3.175254 3.174662 3.215370 4.219947 4.291732 4.542353 3.936034 5.157153 5.500720 2.858831 1.975529 4.218801 5.155709 4.291106 2.858197 1.975120 3.214751 0.000000 3.519440 3.132645 3.132151 3.056390 3.721853 3.606795 3.857185 3.547953 4.681374 4.796780 2.953364 2.248276 3.720600 4.679731 3.606066 2.952680 2.247981 3.055685 0.973937 0.000000 4.611309 4.108556 4.108028 3.893537 4.738010 4.831024 5.380779 4.877899 5.652618 6.330301 3.611948 2.666697 4.736742 5.649829 4.830445 3.611549 2.666403 3.893139 0.962149 1.556640 0.000000 3.437247 3.572345 3.571898 3.724517 3.404429 2.606816 1.457680 2.587229 4.088086 2.040720 4.107132 4.176443 3.405229 4.091036 2.607476 4.105610 4.175782 3.722583 4.084752 3.204650 4.752637 0.000000 4.389340 4.291006 4.718156 3.789570 4.742635 3.889326 2.370227 3.549809 5.405946 2.633567 4.459729 4.621518 2.810837 3.276132 1.846317 5.376332 5.323666 5.075390 4.800486 3.901484 5.357576 1.411115 0.000000 4.393134 4.720831 4.294298 5.076574 2.812443 1.847852 2.370160 3.553792 3.277635 2.643296 5.377940 5.323667 4.741125 5.406176 3.887534 4.461138 4.622091 3.790776 4.798842 3.899393 5.354972 1.410790 2.315958 0.000000 3.114811 3.010520 3.010733 3.065570 3.176313 2.651250 2.312033 2.630455 4.065290 3.178931 3.289262 3.078112 3.173480 4.063418 2.648621 3.289516 3.078826 3.066100 2.676972 1.777596 3.325643 1.427528 2.304024 2.303607 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:-.0026,-1.3052,1.8468;-.8338,-1.6231,1.3143;.8271,-1.6264,1.3138;-2.464,-1.1985,.1417;3.1487,.3318,-.3607;2.53,1.082,-.4074;.0071,1.1911,1.3924;-.0002,-.2889,1.7712;3.9918,.6912,-.0715;-.001,1.934,2.0005;-1.9512,-2.0037,.3809;-1.5116,-2.2809,-.441;-3.1469,.343,-.3607;-3.9909,.7062,-.079;-2.5255,1.091,-.4065;1.9427,-2.0105,.3805;1.5025,-2.2865,-.4415;2.4584,-1.2072,.1412;-.0042,-2.1278,-1.7088;-.0025,-1.1547,-1.6694;-.0049,-2.3722,-2.6394;.0035,1.5871,-.0105;-1.1545,2.3255,-.3344;1.1615,2.3219,-.3415;-.0005,.3801,-.7727; 0.7216123 0.6922097 0.4701407 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= 2.11D-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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.038729150566 -860.076942117194 -0.038212966628 -860.077129482694 -0.000187365500 -860.077389387666 -0.000259904972 -860.077403621686 -0.000014234019 -860.077404815074 -0.000001193388 -860.077404877013 -0.000000061939 -860.077404889889 -0.000000012876 -860.077404889942 -0.000000000053 -860.077404889994 -0.000000000052 -860.077404890 10 8.572720702184e+02 -3.698389806775e+03 1.152243613514e+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. PT1432.800S Mon Apr 24 21:00:49 2023 -24.64739 -24.64042 -24.64027 -19.18017 -19.16162 -19.14120 -19.14117 -19.13894 -19.13889 -19.13162 -6.84888 -1.19721 -1.15553 -1.15240 -1.08733 -1.05019 -1.03513 -1.03226 -1.02262 -1.02009 -1.01467 -0.59492 -0.58506 -0.57839 -0.56777 -0.55660 -0.55405 -0.54881 -0.54801 -0.52529 -0.50001 -0.49605 -0.45668 -0.44481 -0.43864 -0.42767 -0.41964 -0.41366 -0.40988 -0.40177 -0.39420 -0.38643 -0.38551 -0.37094 -0.36527 -0.35611 -0.34068 -0.34027 -0.33487 -0.33445 -0.32834 -0.01725 0.00373 0.00755 0.03086 0.04127 0.06975 0.07667 0.07761 0.09361 0.10226 0.10559 0.11382 0.12991 0.13636 0.14032 0.15049 0.15236 0.15282 0.15653 0.15994 0.17447 0.17576 0.18018 0.19335 0.20442 0.20774 0.21676 0.21740 0.21831 0.22151 0.22785 0.23362 0.23605 0.25094 0.25198 0.25772 0.26608 0.26851 0.27127 0.28330 0.28622 0.29437 0.29851 0.30722 0.31154 0.31862 0.32550 0.33268 0.34620 0.34888 0.35105 0.37054 0.38505 0.38790 0.39641 0.40413 0.43018 0.43891 0.44140 0.45333 0.45617 0.47556 0.48330 0.48502 0.49815 0.49857 0.50754 0.50854 0.52163 0.53835 0.54628 0.54697 0.55561 0.56267 0.57072 0.57638 0.58872 0.59035 0.59638 0.60192 0.61606 0.62478 0.65033 0.66566 0.67338 0.68650 0.68797 0.70281 0.70853 0.71422 0.73064 0.73637 0.75942 0.77957 0.78558 0.80564 0.81248 0.82231 0.84802 0.85184 0.87216 0.87236 0.88261 0.88358 0.90018 0.90472 0.91183 0.92300 0.93315 0.93442 0.94386 0.95454 0.96003 0.96975 0.98030 0.99021 0.99085 1.00429 1.00878 1.02095 1.02311 1.03315 1.03442 1.04314 1.04650 1.06361 1.07482 1.07747 1.08861 1.09163 1.09758 1.11597 1.11868 1.12476 1.14299 1.15566 1.16686 1.17986 1.18207 1.19079 1.19947 1.21963 1.22251 1.22302 1.23943 1.25501 1.26449 1.27773 1.27812 1.29019 1.29140 1.30312 1.31696 1.32615 1.32743 1.33676 1.34400 1.35320 1.35378 1.36682 1.37886 1.39475 1.41006 1.41253 1.42349 1.42779 1.45692 1.46675 1.47049 1.48320 1.49178 1.49940 1.50996 1.52215 1.52502 1.53025 1.55955 1.56278 1.57584 1.60671 1.60764 1.60948 1.63908 1.64400 1.66135 1.67057 1.67435 1.69459 1.71913 1.73464 1.74344 1.75522 1.75849 1.78326 1.78996 1.79727 1.82450 1.83698 1.84444 1.84801 1.86196 1.91461 1.93760 1.94722 1.97268 2.00424 2.02848 2.04974 2.07412 2.09411 2.15381 2.15445 2.18076 2.18895 2.23250 2.29137 2.29182 2.30478 2.32033 2.34956 2.39648 2.48947 2.54649 2.62589 2.62858 2.67566 2.67944 2.68531 2.70603 2.73222 2.74800 2.75741 2.79715 2.80964 2.83900 2.85117 2.88673 2.90547 2.91411 2.96054 2.96248 2.99720 3.02138 3.05866 3.07707 3.17228 3.18128 3.19815 3.20652 3.22397 3.23715 3.26603 3.27404 3.29868 3.31320 3.34786 3.34932 3.35632 3.35982 3.37342 3.38918 3.39012 3.41310 3.41473 3.43223 3.44597 3.45462 3.46432 3.47514 3.49850 3.52407 3.53052 3.54000 3.54004 3.55297 3.56940 3.57961 3.63586 3.65692 3.74084 3.76024 3.78260 3.82608 3.83800 3.89122 3.89477 3.91176 3.99051 4.00414 4.02396 4.05353 4.06875 4.08834 4.10267 4.10497 4.12192 4.17130 4.17337 4.21260 4.24736 4.25482 4.27271 4.28059 4.30964 4.31159 4.32203 4.35116 4.39672 4.43405 4.61745 4.63681 4.63830 4.64016 4.65837 4.67608 4.68330 4.69884 4.70556 4.71982 4.72502 4.74023 4.75237 4.76426 4.76902 4.79448 4.82621 4.83102 4.84233 4.88863 4.89134 4.90657 4.93407 4.96146 4.96199 4.98569 5.01621 5.02149 5.02369 5.04539 5.06295 5.07396 5.08060 5.08417 5.11093 5.12294 5.15051 5.16936 5.17963 5.18738 5.18902 5.19582 5.20460 5.21245 5.21886 5.22719 5.24991 5.28556 5.29185 5.30042 5.30086 5.32982 5.34049 5.36665 5.36847 5.39471 5.39841 5.42458 5.43827 5.45178 5.45329 5.46220 5.48634 5.49619 5.52041 5.52140 5.52599 5.54117 5.56782 5.57841 5.58725 5.59973 5.60412 5.61068 5.61628 5.63298 5.64790 5.69440 5.73059 5.74809 5.75201 5.77314 5.78008 5.79590 5.80109 5.87677 5.90446 5.93008 5.97551 6.09747 6.40547 6.51015 6.52971 6.53109 6.55471 6.62177 6.64819 6.65675 6.66085 6.68190 6.70545 6.70905 6.72797 6.74303 6.76230 6.79859 6.83338 6.86146 6.88366 6.92402 6.93489 6.96550 6.97648 6.97939 6.98518 7.01219 7.02119 7.03951 7.04360 7.07491 7.08669 7.09325 7.14369 7.14797 7.18658 7.26901 7.35333 7.38787 7.39017 7.45605 7.49280 7.67758 8.03506 8.17068 14.32153 14.35141 14.35451 14.37316 14.38399 14.39724 14.39799 14.40696 14.42284 14.42458 14.42753 14.44107 14.44920 14.44968 14.46517 14.46560 14.47311 14.47997 14.48846 14.49638 14.55637 14.65709 14.65787 14.66055 14.68272 14.68865 14.71376 14.83388 14.87436 15.00477 15.04245 15.04978 15.05931 15.07861 15.08349 16.11187 19.33768 19.36166 19.37174 19.38535 19.39484 19.41038 19.42174 19.44177 19.45505 19.49466 19.51893 19.55751 19.61205 19.63185 19.78225 49.98325 49.99720 50.00292 50.01973 50.04667 50.06849 50.17487 67.01527 67.06995 67.13163 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 -0.778262 0.541687 0.541542 0.424945 -0.618249 0.340266 -0.912164 0.543693 0.236415 0.238855 -0.689796 0.296566 -0.618629 0.236512 0.340320 -0.689098 0.296463 0.424518 -0.648584 0.386458 0.269801 0.991297 -0.415193 -0.417127 -0.322234 -0.00000 -0.0166 -0.5480 -0.1333 0.5642 -56.3950 -73.2543 -60.7892 -0.0684 0.0525 13.1860 7.0845 -9.7748 2.6903 -0.0684 0.0525 13.1860 0.0137 -2.6135 -22.9776 -0.1872 39.2694 8.6848 -0.0951 -3.4621 -8.2007 -0.0314 -855.0377 -1182.3771 -372.5509 -1.1681 1.1394 -0.0912 81.6576 0.0133 87.3254 -429.2095 -313.4941 -208.5380 15.3029 0.0945 -0.0133 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0774049 RMSD=1.918e-09 Dipole=0.22024,0.0232995,-0.0150845 Quadrupole=-1.3027687,-1.6893651,2.9921337,-8.8066055,-6.0905922,-4.1214521 PG=C01 [X(B1F3H14O7)] 0 0.8282197884 1.7183169465 1.2744857529 0 1.3977005581 0.9082660881 1.5826790735 0 1.1541281145 1.959235034 0.3197422261 0 1.5519778976 -1.0874170847 2.0367733722 0 -0.6029669482 1.6427465873 -2.6535757145 0 -1.2122290604 0.9924513177 -2.2615960314 0 -1.4259937549 0.648972213 0.8128751343 0 -0.1187870177 1.3601168144 1.1584707214 0 -1.1481787709 2.2742645622 -3.1307066326 0 -2.2954959204 0.8543994183 1.1644200613 0 2.1774557481 -0.3501043008 1.8532634027 0 2.5972912448 -0.5753950043 1.0055241796 0 0.3220975312 -2.3417442433 2.132000332 0 0.0260950619 -2.7836973116 2.9324777474 0 -0.4696610462 -2.2065718172 1.5818983229 0 1.6052750783 2.1140645773 -1.1069983675 0 2.1547486661 1.3319060127 -1.2859327309 0 0.8287614648 2.0276656383 -1.7054109359 0 2.569170286 -0.5731964686 -0.9698029514 0 1.6323853355 -0.8368394027 -1.0082656159 0 3.0525126827 -1.1643381283 -1.5551769883 0 -1.4242696541 -0.4738350049 -0.1167112811 0 -1.8674920287 -1.6595767185 0.5068388158 0 -2.2063574308 -0.1990126794 -1.258262423 0 -0.0698899513 -0.6572968658 -0.5288185949