Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF133 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0188,1.3134,1.0316;1.5998,.4964,1.3861;1.2162,1.4117,.0281;1.6698,-1.3543,1.8041;-.8714,2.5249,-2.3621;-.9698,2.2404,-3.2773;-1.3913,.4686,1.1397;.0442,1.0263,1.0976;-1.4886,1.9627,-1.8715;-2.0174,1.0726,1.5523;2.3369,-.6285,1.816;2.9429,-.8299,1.0635;.3693,-2.506,1.5898;-.021,-2.129,.7911;-.2616,-2.2826,2.2823;1.4447,1.4951,-1.4695;1.4357,.5763,-1.7653;.6136,1.886,-1.8403;3.9113,-1.0966,-.3407;4.704,-.5646,-.2146;3.4275,-.6386,-1.0369;-1.9309,-.2266,-.0138;-2.9206,-1.1462,.3394;-2.4955,.6804,-.9492;-.8706,-.9121,-.6378; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071860/Gau-4724.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071860/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF13 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF133 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 4 5 5 5 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 12 19 14 15 17 18 20 21 23 24 25 1.0633 1.0274 1.0182 1.4119 1.5173 0.9859 1.7504 0.9634 0.9683 1.6987 1.5406 0.9629 1.4509 0.9869 1.7265 0.9656 0.9631 0.9653 0.9905 0.9629 0.9636 1.3964 1.42 1.4083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 12 12 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 107.1067 106.5445 105.9216 104.166 105.6626 100.5568 112.9848 119.8856 113.5435 103.2698 104.5344 104.8309 98.3166 104.246 103.8572 104.3983 105.3572 104.6613 105.6596 103.4469 104.2029 112.2077 111.4388 107.7851 107.7895 108.9768 108.5655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 11 1 11 5 1 1 11 1 11 5 2 3 4 8 12 18 2 3 4 8 12 18 11 16 13 7 19 16 11 16 13 7 19 16 14 12 5 4 3 7 14 12 5 4 3 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.4794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.828 171.3876 175.9039 175.0429 175.5958 178.9604 176.4589 179.3348 183.4334 181.132 180.7507 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 2 2 4 4 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 11 11 11 11 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 19 19 19 19 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 20 21 20 21 132.2109 -88.8351 -115.3999 23.5541 -97.8755 11.1257 14.3786 123.3798 42.0008 151.3997 -70.5586 38.8403 -154.4565 -45.6244 -46.5311 62.301 36.9443 -68.875 -70.3759 -176.1953 153.3421 -85.6711 33.3536 -68.7837 52.2032 171.2278 88.4324 -20.2503 -164.3513 86.966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 789.9991030405 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= 1.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 47 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00105 0.00275 0.00365 0.00573 0.00656 0.01047 0.01182 0.01605 0.02002 0.02094 0.02336 0.02377 0.02675 0.02824 0.02914 0.03632 0.03694 0.04075 0.04525 0.04793 0.04888 0.05771 0.06037 0.06512 0.06872 0.06989 0.07218 0.07587 0.08158 0.08647 0.09223 0.10010 0.11408 0.12056 0.12414 0.12678 0.13358 0.14507 0.14889 0.15692 0.15854 0.16902 0.17108 0.22339 0.24822 0.25928 0.27703 0.34709 0.36677 0.39914 0.42205 0.43837 0.44289 0.45219 0.49284 0.49696 0.50616 0.53482 0.54252 0.54518 0.54592 0.54773 0.54853 0.55257 0.57287 0.77482 1.75148 2.46032 -3.05138242e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.96739 1.93315 1.92674 2.81394 2.92689 1.86209 3.34501 1.82451 1.84023 3.26815 2.92549 1.82308 2.73071 1.85873 3.37086 1.83928 1.82464 1.82581 1.86935 1.82584 1.82622 2.66722 2.71049 2.69368 1.86068 1.87813 1.88142 1.83387 1.93025 1.83245 1.99639 2.07825 1.96701 1.79488 1.82433 1.84909 1.77324 1.93067 1.83009 1.88678 1.87547 1.84193 1.93458 1.87147 1.82526 1.96353 1.95280 1.88024 1.87848 1.90480 1.88209 3.11298 3.11131 3.00599 3.09087 3.04391 3.07364 3.10040 3.15506 3.20282 3.14494 3.12560 3.20583 2.33399 -1.53427 -1.96043 0.45449 -1.52165 0.39906 0.47988 2.40059 0.31535 2.29745 -1.69604 0.28606 -2.37980 -0.37034 -0.40592 1.60354 0.21936 -1.69489 -1.66198 2.70696 2.72560 -1.44030 0.62544 -1.14675 0.97053 3.03627 1.68686 -0.27916 -2.72517 1.59200 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00055 0.00042 -0.00009 0.00203 -0.00155 0.00002 0.00024 0.00003 0.00003 -0.00102 0.00061 -0.00002 -0.00002 -0.00003 0.00122 0.00003 0.00003 0.00002 0.00015 0.00002 0.00002 0.00006 0.00006 0.00001 0.00009 -0.00003 -0.00013 0.00006 -0.00226 0.00166 -0.00017 0.00117 0.00015 -0.00044 -0.00064 -0.00032 0.00131 -0.00006 -0.00007 0.00045 -0.00152 0.00005 -0.00173 -0.00071 -0.00002 -0.00003 0.00006 0.00004 -0.00005 0.00005 -0.00006 -0.00055 0.00093 0.00002 -0.00000 -0.00067 -0.00005 -0.00043 -0.00043 -0.00041 -0.00023 -0.00038 0.00024 -0.00170 -0.00010 -0.00163 -0.00002 0.00015 -0.00065 -0.00017 -0.00097 0.00506 0.00457 0.00509 0.00460 -0.00658 -0.00683 -0.00648 -0.00673 0.00058 0.00003 0.00151 0.00096 -0.00045 -0.00050 -0.00051 0.00092 0.00087 0.00086 -0.00524 -0.00385 -0.00617 -0.00477 0.00058 -0.00040 0.00007 -0.00214 0.00145 -0.00004 -0.00009 -0.00003 -0.00003 0.00088 -0.00053 0.00002 -0.00000 0.00005 -0.00148 -0.00003 -0.00003 -0.00002 -0.00014 -0.00002 -0.00002 -0.00002 -0.00006 0.00000 -0.00005 0.00006 0.00015 -0.00005 0.00246 -0.00154 -0.00004 -0.00120 -0.00016 0.00047 0.00062 0.00032 -0.00135 0.00010 0.00006 -0.00029 0.00148 -0.00006 0.00205 0.00075 0.00005 0.00004 -0.00006 -0.00002 0.00005 -0.00007 0.00006 0.00059 -0.00092 -0.00006 0.00006 0.00072 0.00009 0.00047 0.00046 0.00047 0.00015 0.00041 -0.00024 0.00213 0.00020 0.00216 0.00023 -0.00030 0.00052 0.00009 0.00091 -0.00546 -0.00492 -0.00556 -0.00501 0.00692 0.00735 0.00700 0.00742 -0.00057 0.00001 -0.00148 -0.00090 0.00040 0.00045 0.00048 -0.00136 -0.00130 -0.00128 0.00633 0.00472 0.00729 0.00568 0.00003 0.00002 -0.00002 -0.00011 -0.00011 -0.00001 0.00016 -0.00000 -0.00000 -0.00014 0.00008 0.00000 -0.00002 0.00002 -0.00026 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00003 -0.00000 0.00001 0.00004 0.00003 0.00002 0.00001 0.00020 0.00012 -0.00020 -0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00004 0.00004 -0.00000 0.00016 -0.00004 -0.00001 0.00031 0.00004 0.00003 0.00001 -0.00000 0.00002 -0.00000 -0.00003 0.00001 0.00004 0.00001 -0.00004 0.00006 0.00005 0.00004 0.00004 0.00003 0.00006 -0.00008 0.00003 0.00000 0.00042 0.00010 0.00053 0.00020 -0.00015 -0.00014 -0.00008 -0.00006 -0.00040 -0.00035 -0.00047 -0.00042 0.00035 0.00052 0.00052 0.00069 0.00001 0.00003 0.00003 0.00006 -0.00005 -0.00005 -0.00003 -0.00044 -0.00044 -0.00042 0.00109 0.00087 0.00112 0.00091 1.96742 1.93317 1.92672 2.81383 2.92678 1.86208 3.34517 1.82451 1.84023 3.26801 2.92558 1.82308 2.73069 1.85875 3.37060 1.83929 1.82464 1.82581 1.86937 1.82584 1.82622 2.66726 2.71049 2.69370 1.86073 1.87816 1.88144 1.83389 1.93045 1.83256 1.99619 2.07823 1.96700 1.79491 1.82431 1.84909 1.77319 1.93071 1.83009 1.88694 1.87542 1.84192 1.93490 1.87151 1.82529 1.96354 1.95280 1.88025 1.87847 1.90478 1.88210 3.11302 3.11132 3.00595 3.09093 3.04395 3.07369 3.10045 3.15510 3.20288 3.14486 3.12563 3.20583 2.33442 -1.53417 -1.95991 0.45469 -1.52180 0.39892 0.47980 2.40053 0.31495 2.29710 -1.69651 0.28564 -2.37946 -0.36982 -0.40540 1.60423 0.21937 -1.69486 -1.66195 2.70701 2.72555 -1.44035 0.62541 -1.14719 0.97010 3.03585 1.68796 -0.27829 -2.72404 1.59290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001702 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.453361e-09 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 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 12 19 14 15 17 18 20 21 23 24 25 1.0411 1.023 1.0196 1.4891 1.5488 0.9854 1.7701 0.9655 0.9738 1.7294 1.5481 0.9647 1.445 0.9836 1.7838 0.9733 0.9656 0.9662 0.9892 0.9662 0.9664 1.4114 1.4343 1.4254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 12 12 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 106.6093 107.609 107.7972 105.0732 110.5949 104.9914 114.3848 119.0752 112.7012 102.839 104.5265 105.9449 101.5991 110.6192 104.8566 108.1047 107.4563 105.5346 110.8434 107.2275 104.5799 112.502 111.8871 107.7298 107.6288 109.1371 107.8358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 11 1 11 5 1 1 11 1 11 2 3 4 8 12 18 2 3 4 8 12 11 16 13 7 19 16 11 16 13 7 19 14 12 5 4 3 7 14 12 5 4 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.3608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.2651 172.2303 177.0938 174.403 176.1068 177.6401 180.7718 183.5083 180.1918 179.0838 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 2 2 4 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 11 11 11 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 19 19 19 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 20 21 20 133.7279 -87.9075 -112.3245 26.0402 -87.184 22.8643 27.4952 137.5435 18.068 131.6339 -97.176 16.39 -136.3527 -21.2191 -23.2575 91.876 12.5682 -97.11 -95.2246 155.0972 156.1654 -82.523 35.8352 -65.7042 55.6074 173.9656 96.6502 -15.9947 -156.1405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0247444377 PCM SMD-Coulomb. 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0.7918043 0.4566079 0.3466515 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.77D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 1.78071409e+00 2.14850328e+00 6.58281003e-02 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 0.000869337 0.001071928 0.000679905 -0.001561049 0.002694731 -0.001113136 -0.000624706 -0.000148873 0.002438518 0.000005169 -0.000696902 0.000367944 0.001216823 0.002310739 -0.000275754 -0.000073190 0.000325105 -0.003006236 0.001307814 0.000285619 0.001937130 -0.000067023 -0.000574223 -0.000664296 -0.003225945 -0.003066687 0.003011009 -0.001860479 0.000232973 -0.000137523 0.001720225 -0.001933646 0.001864094 0.000482482 -0.000144399 0.000292296 0.002628659 -0.001903614 0.000725696 -0.002484256 0.002123288 -0.004624114 -0.002217667 0.000083399 0.002754260 0.001708899 0.000229210 -0.001394729 0.001201450 -0.001514364 -0.000751196 0.000153282 0.000568304 -0.000088057 -0.000689821 -0.002132339 0.000862134 0.003485286 0.001459437 0.000330063 -0.001940347 0.001247993 -0.002913381 0.003384437 0.005119124 0.004438642 -0.008285230 -0.007071607 0.003414468 -0.002800158 0.006262343 -0.005936580 0.007666009 -0.004827541 -0.002211158 0.008285230 0.002687447 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.070920434159 -860.070939687989 -0.000019253830 -860.070939766457 -0.000000078468 -860.070939877405 -0.000000110948 -860.070939882118 -0.000000004714 -860.070939882171 -0.000000000053 -860.070939882213 -0.000000000041 -860.070939882 7 8.572725367516e+02 -3.594952101271e+03 1.100047431525e+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) PT23640.200S Tue Apr 25 08:01:28 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 -0.727504 0.526289 0.496103 0.421294 -0.683365 0.322734 -0.830919 0.490499 0.344550 0.340716 -0.821509 0.440626 -0.582936 0.295052 0.295279 -0.739829 0.308913 0.470730 -0.627301 0.317080 0.331242 0.953828 -0.452273 -0.456717 -0.432583 -0.00000 -24.64774 -24.64508 -24.63742 -19.16941 -19.14010 -19.13491 -19.13288 -19.13184 -19.12555 -19.12456 -6.85546 -1.19800 -1.15685 -1.15070 -1.07438 -1.03003 -1.02801 -1.02217 -1.01388 -1.01096 -1.00563 -0.57902 -0.57324 -0.56577 -0.54603 -0.54458 -0.54187 -0.53776 -0.53660 -0.52110 -0.50037 -0.49452 -0.44345 -0.43210 -0.42739 -0.41950 -0.41343 -0.40908 -0.40791 -0.39786 -0.39347 -0.38653 -0.38249 -0.36972 -0.36205 -0.33838 -0.33538 -0.33087 -0.32926 -0.32877 -0.32411 -0.00771 0.01544 0.02145 0.03077 0.04507 0.07004 0.08747 0.09067 0.09390 0.10751 0.11760 0.12764 0.13121 0.13900 0.14257 0.14719 0.15512 0.16753 0.16864 0.16992 0.17246 0.18043 0.19312 0.19349 0.19773 0.20983 0.21720 0.21817 0.22201 0.23048 0.24076 0.24629 0.24900 0.25430 0.26151 0.26661 0.27398 0.27650 0.28339 0.28955 0.29424 0.29499 0.30306 0.30364 0.31281 0.31857 0.32200 0.33515 0.33577 0.34725 0.35483 0.36499 0.37716 0.38891 0.40364 0.41614 0.43600 0.45367 0.46339 0.48355 0.48521 0.50037 0.51825 0.52585 0.53239 0.53878 0.54993 0.55876 0.57518 0.58180 0.59404 0.60202 0.61415 0.63075 0.64283 0.66300 0.66468 0.67788 0.69435 0.76530 0.93367 0.94059 0.95259 0.96141 0.96942 0.97480 0.98392 0.99082 0.99854 1.00276 1.01192 1.01901 1.03970 1.04858 1.06252 1.06832 1.09055 1.09551 1.11196 1.12025 1.13052 1.14159 1.18462 1.20763 1.22040 1.23592 1.24329 1.26831 1.27417 1.29596 1.30552 1.31026 1.32656 1.33087 1.34286 1.35426 1.36085 1.37597 1.37756 1.38137 1.39070 1.40388 1.41282 1.42907 1.43572 1.44591 1.45848 1.46482 1.47093 1.50322 1.51238 1.51997 1.54077 1.57542 1.59036 1.59304 1.61018 1.63280 1.64081 1.65892 1.66914 1.69088 1.71133 1.71910 1.75088 1.75987 1.81577 1.84531 1.89518 1.95082 1.98583 2.01289 2.01309 2.03850 2.04474 2.05388 2.08790 2.10107 2.13151 2.21897 2.25167 2.25406 2.28297 2.29082 2.30117 2.37698 2.38369 2.42102 2.44069 2.48672 2.55543 2.58045 2.60758 2.61758 2.63212 2.64729 2.69927 2.72021 2.74945 2.76424 2.77762 2.83136 2.86766 2.88959 3.08610 3.08733 3.10022 3.10940 3.11663 3.11723 3.12852 3.14461 3.15756 3.16026 3.16500 3.19194 3.22345 3.28039 3.29165 3.29863 3.30210 3.30803 3.32158 3.33641 3.51265 3.52486 3.65842 3.68864 3.69524 3.70976 3.71918 3.78177 3.80039 3.81079 3.82578 3.83573 3.85003 3.86814 3.87317 3.88089 3.88969 3.90333 3.90753 3.91508 3.92310 3.94627 3.95316 3.96339 4.09374 4.21382 4.23960 4.35957 4.63990 4.65973 4.96994 4.97241 4.98350 5.00233 5.00674 5.04632 5.16183 5.29153 5.36237 5.38144 5.39484 5.40269 5.42618 5.55378 5.59630 5.63974 5.64304 5.66111 5.71167 5.75213 5.77438 6.31357 6.33241 6.34739 6.40421 6.41159 6.44890 6.50965 6.63002 6.65113 14.54018 49.85510 49.87103 49.88740 49.89092 49.92723 49.93482 49.95379 66.82897 66.84880 66.86204 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 -0.727224 0.522920 0.502159 0.418180 -0.690672 0.321529 -0.817723 0.532623 0.337575 0.335097 -0.818474 0.436617 -0.654881 0.316997 0.312439 -0.748676 0.319747 0.465715 -0.645613 0.324499 0.331955 0.965551 -0.461227 -0.438715 -0.440398 -0.00000 2.95180286e+00 1.53028954e+00 9.26541399e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5027 3.8896 0.2355 8.4543 -68.7263 -69.8354 -67.5671 8.0355 -3.3270 -12.7384 -0.0167 -1.1258 1.1425 8.0355 -3.3270 -12.7384 142.9757 -38.5218 3.9830 12.4919 68.9855 20.3067 -34.2637 22.5398 -30.6048 6.9311 -1711.1823 -1131.8273 -361.7029 174.3749 55.9650 6.6998 -83.3679 -12.8951 -53.4010 -579.7890 -426.0442 -230.7258 -38.4222 11.1883 10.0044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0709399 2.455E-9 9.057E-6 1.9061094,-10.0012405,8.0951311,0.5105338,-6.5830226,2.0058796 C01 [X(B1F3H14O7)] 3.196759 0.6261927 -0.6724028 0.000001410 0.000004349 -0.000006919 0.000005776 0.000006337 -0.000003411 -0.000000973 0.000006160 -0.000019774 0.000001886 0.000008437 0.000006572 -0.000001101 -0.000017903 -0.000008273 -0.000012040 -0.000023083 -0.000006712 -0.000007424 0.000001576 -0.000004715 -0.000001089 0.000010471 -0.000004908 -0.000007137 -0.000012998 -0.000004899 0.000009700 0.000013821 -0.000001258 0.000006478 0.000016488 0.000004667 0.000001451 0.000002879 -0.000003517 0.000007295 0.000005943 0.000016944 0.000002206 0.000003732 0.000014570 0.000002684 0.000011636 0.000023422 0.000001299 -0.000012370 -0.000008810 -0.000004692 -0.000009690 -0.000009092 -0.000010443 -0.000011734 -0.000006326 -0.000000621 0.000002097 0.000003129 0.000002365 -0.000000504 -0.000011610 -0.000001256 -0.000005039 -0.000008222 0.000014121 0.000008503 0.000016220 -0.000005902 -0.000001694 0.000016879 -0.000004731 -0.000003746 -0.000001548 0.000000739 -0.000003669 0.000007590 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0045,1.2839,1.0689;1.5374,.4403,1.366;1.1893,1.41,.0707;1.6482,-1.51,1.5225;-.893,2.0275,-2.6076;-1.0034,1.5281,-3.4265;-1.4755,.685,1.3517;.0123,1.0763,1.1784;-1.5323,1.6377,-1.985;-2.0147,1.3538,1.7905;2.2927,-.7922,1.7233;2.9943,-.8593,1.0372;.3332,-2.6072,1.075;-.2629,-2.0104,.5894;-.1671,-2.8748,1.8563;1.515,1.5797,-1.4339;1.8627,.7402,-1.7624;.6583,1.7158,-1.9095;4.2022,-.8314,-.2751;5.0309,-.4384,.0287;3.877,-.2215,-.9505;-2.1652,.0437,.2557;-3.2725,-.7183,.6862;-2.6404,.995,-.7069;-1.2346,-.8138,-.4005; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF133 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0045,1.2839,1.0689;1.5374,.4403,1.366;1.1893,1.41,.0707;1.6482,-1.51,1.5225;-.893,2.0275,-2.6076;-1.0034,1.5281,-3.4265;-1.4755,.685,1.3517;.0123,1.0763,1.1784;-1.5323,1.6377,-1.985;-2.0147,1.3538,1.7905;2.2927,-.7922,1.7233;2.9943,-.8593,1.0372;.3332,-2.6072,1.075;-.2629,-2.0104,.5894;-.1671,-2.8748,1.8563;1.515,1.5797,-1.4339;1.8627,.7402,-1.7624;.6583,1.7158,-1.9095;4.2022,-.8314,-.2751;5.0309,-.4384,.0287;3.877,-.2215,-.9505;-2.1652,.0437,.2557;-3.2725,-.7183,.6862;-2.6404,.995,-.7069;-1.2346,-.8138,-.4005; Optimization 7H2O-BF3/ CONF133 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF133/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 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 12 19 14 15 17 18 20 21 23 24 25 1.0411 1.023 1.0196 1.4891 1.5488 0.9854 1.7701 0.9655 0.9738 1.7294 1.5481 0.9647 1.445 0.9836 1.7838 0.9733 0.9656 0.9662 0.9892 0.9662 0.9664 1.4114 1.4343 1.4254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 12 12 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 106.6093 107.609 107.7972 105.0732 110.5949 104.9914 114.3848 119.0752 112.7012 102.839 104.5265 105.9449 101.5991 110.6192 104.8566 108.1047 107.4563 105.5346 110.8434 107.2275 104.5799 112.502 111.8871 107.7298 107.6288 109.1371 107.8358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 11 1 11 5 1 1 11 1 11 5 2 3 4 8 12 18 2 3 4 8 12 18 11 16 13 7 19 16 11 16 13 7 19 16 14 12 5 4 3 7 14 12 5 4 3 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.3608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2651 172.2303 177.0938 174.403 176.1068 177.6401 180.7718 183.5083 180.1918 179.0838 183.6803 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 2 2 4 4 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 11 11 11 11 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 19 19 19 19 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 20 21 20 21 133.7279 -87.9075 -112.3245 26.0402 -87.184 22.8643 27.4952 137.5435 18.068 131.6339 -97.176 16.39 -136.3527 -21.2191 -23.2575 91.876 12.5682 -97.11 -95.2246 155.0972 156.1654 -82.523 35.8352 -65.7042 55.6074 173.9656 96.6502 -15.9947 -156.1405 91.2146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00065 0.00140 0.00200 0.00236 0.00311 0.00490 0.00663 0.00726 0.00873 0.00911 0.01108 0.01146 0.01189 0.01228 0.01392 0.01596 0.01709 0.01712 0.01938 0.01983 0.02121 0.02128 0.02370 0.02543 0.02599 0.03078 0.03149 0.03309 0.03506 0.03877 0.04691 0.05161 0.05607 0.05956 0.06414 0.07376 0.07437 0.08137 0.08441 0.08479 0.09141 0.10246 0.11543 0.16210 0.16986 0.18717 0.19648 0.26333 0.27273 0.30807 0.35281 0.35871 0.37154 0.38826 0.44751 0.45484 0.45960 0.48018 0.48397 0.48654 0.52321 0.52474 0.52552 0.52603 0.52773 0.59303 1.25564 2.17746 Angle between quadratic step and forces= 83.25 degrees. 1 2 3 0.00142953 0.00000292 0.00000000 0.00000283 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.96739 1.93315 1.92674 2.81394 2.92689 1.86209 3.34501 1.82451 1.84023 3.26815 2.92549 1.82308 2.73071 1.85873 3.37086 1.83928 1.82464 1.82581 1.86935 1.82584 1.82622 2.66722 2.71049 2.69368 1.86068 1.87813 1.88142 1.83387 1.93025 1.83245 1.99639 2.07825 1.96701 1.79488 1.82433 1.84909 1.77324 1.93067 1.83009 1.88678 1.87547 1.84193 1.93458 1.87147 1.82526 1.96353 1.95280 1.88024 1.87848 1.90480 1.88209 3.11298 3.11131 3.00599 3.09087 3.04391 3.07364 3.10040 3.15506 3.20282 3.14494 3.12560 3.20583 2.33399 -1.53427 -1.96043 0.45449 -1.52165 0.39906 0.47988 2.40059 0.31535 2.29745 -1.69604 0.28606 -2.37980 -0.37034 -0.40592 1.60354 0.21936 -1.69489 -1.66198 2.70696 2.72560 -1.44030 0.62544 -1.14675 0.97053 3.03627 1.68686 -0.27916 -2.72517 1.59200 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00000 -0.00029 0.00001 -0.00001 0.00000 0.00000 -0.00017 0.00009 -0.00000 -0.00005 0.00000 -0.00016 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00005 0.00003 0.00001 0.00008 0.00008 0.00012 -0.00001 0.00031 0.00036 -0.00033 0.00008 0.00005 0.00002 0.00015 -0.00000 -0.00003 -0.00005 -0.00002 0.00014 -0.00021 0.00000 0.00129 0.00052 0.00010 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00009 -0.00002 0.00004 0.00004 0.00005 0.00011 0.00011 0.00010 -0.00003 -0.00023 0.00008 -0.00004 0.00066 0.00042 0.00090 0.00067 -0.00096 -0.00089 -0.00072 -0.00065 -0.00098 -0.00100 -0.00119 -0.00121 0.00094 0.00105 0.00127 0.00137 0.00048 0.00053 0.00031 0.00036 0.00015 0.00014 0.00015 -0.00026 -0.00026 -0.00025 0.00510 0.00404 0.00518 0.00412 0.00000 0.00006 -0.00001 -0.00000 -0.00029 0.00001 -0.00001 0.00000 0.00000 -0.00017 0.00009 -0.00000 -0.00005 0.00000 -0.00016 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00005 0.00003 0.00001 0.00008 0.00008 0.00012 -0.00001 0.00031 0.00036 -0.00033 0.00008 0.00005 0.00002 0.00015 -0.00000 -0.00003 -0.00005 -0.00002 0.00014 -0.00021 0.00000 0.00129 0.00052 0.00009 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00009 -0.00002 0.00004 0.00004 0.00005 0.00011 0.00011 0.00010 -0.00003 -0.00023 0.00008 -0.00004 0.00066 0.00042 0.00090 0.00067 -0.00096 -0.00089 -0.00072 -0.00065 -0.00098 -0.00100 -0.00119 -0.00121 0.00094 0.00105 0.00127 0.00137 0.00048 0.00053 0.00031 0.00036 0.00015 0.00014 0.00015 -0.00026 -0.00026 -0.00025 0.00510 0.00404 0.00518 0.00412 1.96739 1.93321 1.92672 2.81394 2.92659 1.86210 3.34500 1.82452 1.84023 3.26798 2.92559 1.82308 2.73065 1.85873 3.37070 1.83929 1.82465 1.82581 1.86937 1.82583 1.82622 2.66727 2.71051 2.69369 1.86076 1.87821 1.88154 1.83387 1.93056 1.83281 1.99606 2.07833 1.96705 1.79489 1.82448 1.84909 1.77320 1.93062 1.83007 1.88693 1.87525 1.84193 1.93587 1.87200 1.82536 1.96354 1.95282 1.88026 1.87845 1.90479 1.88208 3.11307 3.11129 3.00603 3.09091 3.04396 3.07375 3.10051 3.15516 3.20280 3.14471 3.12568 3.20579 2.33465 -1.53385 -1.95953 0.45515 -1.52261 0.39817 0.47916 2.39994 0.31436 2.29644 -1.69723 0.28485 -2.37886 -0.36930 -0.40465 1.60491 0.21984 -1.69436 -1.66167 2.70732 2.72575 -1.44016 0.62559 -1.14701 0.97027 3.03602 1.69196 -0.27512 -2.71999 1.59612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.008738 0.001430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.767112e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 777.5731387996 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) -0.0235531394 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.041098 0.000000 1.022979 1.655062 0.000000 2.902744 1.959695 3.293149 0.000000 4.203593 4.920881 3.448275 6.002401 0.000000 4.929520 5.532327 4.129478 6.383825 0.965492 0.000000 2.566897 3.022854 3.044300 3.821635 4.221074 4.874882 0.000000 1.019586 1.663034 1.650343 3.079550 4.007201 4.737117 1.548105 0.000000 3.985890 4.699582 3.418376 5.685608 0.973807 1.539311 3.470517 3.564823 0.000000 3.105040 3.692212 3.636866 4.657325 4.588664 5.317003 0.964733 2.135548 3.816854 0.000000 2.529442 1.489073 2.966239 0.985375 6.070934 6.539791 4.064489 2.998146 5.855532 4.812953 0.000000 2.924641 1.979787 3.056435 1.571922 6.060405 6.450227 4.739509 3.557925 5.988210 5.527740 0.983598 0.000000 3.948539 3.289635 4.228421 1.770105 6.045247 6.257017 3.766464 3.698842 5.555405 4.659851 2.748482 3.184048 0.000000 3.562072 3.138446 3.751967 2.184812 5.188644 5.403367 3.052274 3.154355 4.641898 3.978613 3.049758 3.483545 0.973307 0.000000 4.391738 3.759719 4.836135 2.295504 6.669800 6.927715 3.826119 4.012866 6.081334 4.615187 3.225748 3.837655 0.965558 1.536735 0.000000 2.571487 3.022958 1.548843 4.278352 2.715903 3.211722 4.183673 3.055426 3.097256 4.786143 4.024815 3.774033 5.022072 4.488135 5.787722 0.000000 3.008074 3.159484 2.064575 3.987442 3.156791 3.406589 4.565549 3.490705 3.518710 5.294764 3.831873 3.417051 4.647076 4.197034 5.503050 0.966176 0.000000 3.029407 3.623280 2.072844 4.812859 1.729429 2.257831 4.031201 3.218836 2.193287 4.578877 4.707278 4.557453 5.263116 4.580060 5.994643 0.989218 1.556917 0.000000 4.062770 3.378082 3.771065 3.196041 6.290772 6.526575 6.097708 4.827741 6.473344 6.905952 2.764281 1.783785 4.466044 4.698373 5.273420 3.791709 3.186647 4.660256 0.000000 4.501165 3.842534 4.263378 3.849977 6.937064 7.226230 6.733928 5.366815 7.172237 7.480462 3.239512 2.311256 5.278921 5.550696 6.024541 4.309731 3.825489 5.245633 0.966194 0.000000 3.820412 3.358238 3.305802 3.569800 5.527731 5.745377 5.896686 4.599153 5.812641 6.686350 3.159905 2.266470 4.727891 4.765548 5.592218 3.009454 2.375083 3.877142 0.966393 1.528901 0.000000 3.499490 3.885775 3.626849 4.308235 3.708456 4.136644 1.445028 2.580496 2.821760 2.023567 4.767181 5.295913 3.733666 2.819429 3.882322 4.331055 4.558758 3.931409 6.449130 7.215830 6.167123 0.000000 4.737946 4.993969 4.981650 5.053693 4.904194 5.206697 2.375161 3.775272 3.964182 2.663709 5.661563 6.278241 4.089019 3.276657 3.957749 5.718057 5.873163 5.302233 7.537133 8.334140 7.351281 1.411433 0.000000 4.064751 4.696627 3.929849 5.443991 2.780722 3.218732 2.385514 3.255361 1.809602 2.599490 5.782368 6.183025 4.999261 4.045330 5.259543 4.258836 4.632198 3.584287 7.095265 7.838662 6.634396 1.434328 2.296878 0.000000 3.401933 3.518129 3.323109 3.534590 3.613979 3.833330 2.318298 2.760419 2.934106 3.179279 4.117454 4.466868 2.802033 1.831921 3.237423 3.789072 3.723356 3.501240 5.438289 6.291438 5.175127 1.425436 2.311523 2.311192 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:.945,.3307,1.6204;1.6422,-.3551,1.2635;.9957,1.1464,1.0052;2.0981,-1.7941,.0137;-1.4407,3.0204,-.5578;-1.5537,3.2198,-1.4957;-1.3519,-.7693,1.2991;.0202,-.0846,1.5116;-1.933,2.1926,-.4138;-1.9455,-.716,2.0577;2.6298,-1.3085,.6864;3.2534,-.7412,.1798;.947,-2.504,-1.1283;.209,-1.8711,-1.0812;.5876,-3.3297,-.7799;1.1218,2.371,.0653;1.5687,2.0851,-.7421;.2077,2.6261,-.214;4.2886,.4257,-.6855;5.067,.6509,-.1592;3.7931,1.2526,-.7532;-2.0385,-.5904,.0402;-2.9471,-1.6354,-.2328;-2.7701,.6427,.0007;-1.0534,-.5468,-.9891; 0.7918043 0.4566079 0.3466515 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= 1.77D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.070939882206 -860.070939882 1 8.572725471299e+02 -3.594952106209e+03 1.100047426085e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.54D+01 8.85D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.58D+00 1.43D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.99D-02 1.82D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.74D-05 8.63D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.66D-07 4.62D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.28D-10 1.72D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.86D-13 4.40D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.17D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 437 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.697 0.449 93.604 -0.759 -1.707 87.087 90.757 0.529 87.906 -1.028 -1.706 82.720 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4988.200S Tue Apr 25 08:11:55 2023 -24.64774 -24.64508 -24.63743 -19.16941 -19.14010 -19.13491 -19.13288 -19.13184 -19.12555 -19.12456 -6.85546 -1.19800 -1.15685 -1.15070 -1.07438 -1.03003 -1.02801 -1.02217 -1.01388 -1.01096 -1.00563 -0.57902 -0.57324 -0.56577 -0.54603 -0.54458 -0.54187 -0.53776 -0.53660 -0.52110 -0.50037 -0.49452 -0.44345 -0.43210 -0.42739 -0.41950 -0.41343 -0.40908 -0.40791 -0.39786 -0.39347 -0.38653 -0.38249 -0.36972 -0.36205 -0.33838 -0.33538 -0.33087 -0.32926 -0.32877 -0.32411 -0.00771 0.01544 0.02145 0.03077 0.04507 0.07004 0.08747 0.09067 0.09390 0.10751 0.11760 0.12764 0.13121 0.13900 0.14257 0.14719 0.15512 0.16753 0.16864 0.16992 0.17246 0.18043 0.19312 0.19349 0.19773 0.20983 0.21720 0.21817 0.22201 0.23048 0.24076 0.24629 0.24900 0.25430 0.26151 0.26661 0.27398 0.27650 0.28339 0.28955 0.29424 0.29499 0.30306 0.30364 0.31281 0.31857 0.32200 0.33515 0.33577 0.34725 0.35483 0.36499 0.37716 0.38891 0.40364 0.41614 0.43600 0.45367 0.46339 0.48355 0.48521 0.50037 0.51825 0.52585 0.53239 0.53878 0.54993 0.55876 0.57518 0.58180 0.59404 0.60202 0.61415 0.63075 0.64283 0.66300 0.66468 0.67788 0.69435 0.76530 0.93367 0.94059 0.95259 0.96141 0.96942 0.97480 0.98392 0.99082 0.99854 1.00276 1.01192 1.01900 1.03970 1.04858 1.06252 1.06832 1.09055 1.09551 1.11196 1.12025 1.13052 1.14159 1.18462 1.20763 1.22040 1.23592 1.24329 1.26831 1.27417 1.29596 1.30552 1.31026 1.32656 1.33087 1.34286 1.35426 1.36085 1.37597 1.37756 1.38137 1.39070 1.40388 1.41282 1.42907 1.43572 1.44591 1.45848 1.46482 1.47093 1.50322 1.51238 1.51997 1.54077 1.57542 1.59036 1.59304 1.61018 1.63280 1.64081 1.65892 1.66914 1.69088 1.71133 1.71910 1.75088 1.75987 1.81577 1.84531 1.89518 1.95082 1.98583 2.01289 2.01309 2.03850 2.04474 2.05388 2.08790 2.10107 2.13151 2.21897 2.25167 2.25406 2.28297 2.29082 2.30117 2.37698 2.38369 2.42102 2.44069 2.48672 2.55543 2.58045 2.60758 2.61758 2.63212 2.64729 2.69927 2.72021 2.74945 2.76424 2.77762 2.83136 2.86766 2.88959 3.08610 3.08733 3.10022 3.10940 3.11663 3.11723 3.12852 3.14461 3.15756 3.16026 3.16500 3.19194 3.22345 3.28039 3.29165 3.29863 3.30210 3.30803 3.32158 3.33641 3.51265 3.52486 3.65842 3.68864 3.69524 3.70976 3.71918 3.78177 3.80039 3.81079 3.82578 3.83573 3.85003 3.86814 3.87317 3.88089 3.88969 3.90333 3.90753 3.91508 3.92310 3.94627 3.95316 3.96339 4.09374 4.21382 4.23960 4.35957 4.63990 4.65973 4.96994 4.97241 4.98350 5.00233 5.00674 5.04632 5.16183 5.29153 5.36237 5.38144 5.39484 5.40269 5.42618 5.55378 5.59630 5.63974 5.64304 5.66111 5.71167 5.75213 5.77438 6.31357 6.33241 6.34739 6.40421 6.41159 6.44890 6.50965 6.63002 6.65113 14.54018 49.85510 49.87103 49.88740 49.89092 49.92723 49.93482 49.95379 66.82897 66.84880 66.86204 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 -0.727224 0.522920 0.502159 0.418180 -0.690672 0.321529 -0.817723 0.532623 0.337575 0.335097 -0.818474 0.436617 -0.654881 0.316997 0.312439 -0.748676 0.319747 0.465715 -0.645613 0.324499 0.331955 0.965552 -0.461227 -0.438715 -0.440398 -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 0.830478 -0.031568 -0.482627 0.036323 -0.025445 0.036787 0.010841 0.965552 -0.461227 -0.438715 -0.440398 0.00000 2.95180330e+00 1.53028949e+00 9.26542146e-02 9.66974766e+01 4.49000739e-01 9.36044661e+01 -7.58907408e-01 -1.70663072e+00 8.70868818e+01 -5.9672 -0.0011 -0.0009 0.0005 9.1265 13.7296 22.0204 28.3022 33.0273 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 20.9476 26.0294 32.6334 45.3102 59.4583 63.0241 74.7714 91.6291 97.8387 113.5141 128.0125 156.1976 174.8963 194.3342 224.1642 231.2722 237.7359 251.3859 257.5305 279.4461 282.6368 309.3594 314.6352 324.2613 354.7941 359.0886 372.5250 388.0934 406.2696 492.7220 498.8793 510.0610 520.2262 539.8792 571.2465 629.4458 742.8814 765.1181 791.3679 819.6820 882.4915 915.4898 952.6165 990.7846 1002.1134 1027.6262 1147.6827 1336.1202 1597.8283 1603.0167 1615.1615 1631.4598 1643.7538 1722.6500 1768.5602 2324.8697 2652.1253 2819.4024 3310.1009 3390.3194 3430.9064 3646.3952 3659.6493 3780.5763 3824.1015 3828.8135 3829.1084 3830.2921 3861.0059 4.9145 5.8958 5.0754 9.1334 5.6694 5.9782 6.5924 6.7036 4.6857 3.5975 1.4783 6.4973 7.4662 4.6616 5.5084 6.1928 3.7630 1.2053 1.1122 1.2268 1.6234 2.8327 1.4425 3.0496 1.1640 1.1709 5.2138 2.9534 1.1213 8.6152 4.7880 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0709399 1.624E-9 9.06E-6 0.1840266 0.2057585 -859.8651814 -859.8642372 -859.9391442 1.9061088,-10.0012417,8.0951329,0.5105343,-6.583022,2.0058795 C01 [X(B1F3H14O7)] 3.1967594 0.6261927 -0.6724027 -1.4045102 0.2022956 0.0848587 0.2153009 -1.0775639 0.2643358 0.0853478 0.2894584 -1.2384491 0.7717767 -0.6107664 0.2275745 -0.6200229 1.2904851 -0.2910046 0.2356895 -0.2888786 0.4809741 0.3989237 0.057079 -0.2440408 0.0505054 0.4233196 -0.1687385 -0.2339339 -0.1905532 1.5513908 0.7682375 0.3439293 0.1029544 0.3180786 0.6703467 0.0304186 0.0835735 0.0204541 0.3826434 -1.0605804 0.1261414 -0.0356306 0.1264061 -0.7339497 0.1428053 -0.0470553 0.129749 -0.9108121 0.3801567 -0.06262 -0.0319678 -0.0482718 0.3605906 -0.0670015 0.0052447 -0.0348249 0.3812768 -1.3307725 -0.276267 -0.1866485 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0045,1.2839,1.0689;1.5374,.4403,1.366;1.1893,1.41,.0707;1.6482,-1.51,1.5225;-.893,2.0275,-2.6076;-1.0034,1.5281,-3.4265;-1.4755,.685,1.3517;.0123,1.0763,1.1784;-1.5323,1.6377,-1.985;-2.0147,1.3538,1.7905;2.2927,-.7922,1.7233;2.9943,-.8593,1.0372;.3332,-2.6072,1.075;-.2629,-2.0104,.5894;-.1671,-2.8748,1.8563;1.515,1.5797,-1.4339;1.8627,.7402,-1.7624;.6583,1.7158,-1.9095;4.2022,-.8314,-.2751;5.0309,-.4384,.0287;3.877,-.2215,-.9505;-2.1652,.0437,.2557;-3.2725,-.7183,.6862;-2.6404,.995,-.7069;-1.2346,-.8138,-.4005; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0045,1.2839,1.0689;1.5374,.4403,1.366;1.1893,1.41,.0707;1.6482,-1.51,1.5225;-.893,2.0275,-2.6076;-1.0034,1.5281,-3.4265;-1.4755,.685,1.3517;.0123,1.0763,1.1784;-1.5323,1.6377,-1.985;-2.0147,1.3538,1.7905;2.2927,-.7922,1.7233;2.9943,-.8593,1.0372;.3332,-2.6072,1.075;-.2629,-2.0104,.5894;-.1671,-2.8748,1.8563;1.515,1.5797,-1.4339;1.8627,.7402,-1.7624;.6583,1.7158,-1.9095;4.2022,-.8314,-.2751;5.0309,-.4384,.0287;3.877,-.2215,-.9505;-2.1652,.0437,.2557;-3.2725,-.7183,.6862;-2.6404,.995,-.7069;-1.2346,-.8138,-.4005; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF133 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 777.5731387996 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) -0.0235531394 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.041098 0.000000 1.022979 1.655062 0.000000 2.902744 1.959695 3.293149 0.000000 4.203593 4.920881 3.448275 6.002401 0.000000 4.929520 5.532327 4.129478 6.383825 0.965492 0.000000 2.566897 3.022854 3.044300 3.821635 4.221074 4.874882 0.000000 1.019586 1.663034 1.650343 3.079550 4.007201 4.737117 1.548105 0.000000 3.985890 4.699582 3.418376 5.685608 0.973807 1.539311 3.470517 3.564823 0.000000 3.105040 3.692212 3.636866 4.657325 4.588664 5.317003 0.964733 2.135548 3.816854 0.000000 2.529442 1.489073 2.966239 0.985375 6.070934 6.539791 4.064489 2.998146 5.855532 4.812953 0.000000 2.924641 1.979787 3.056435 1.571922 6.060405 6.450227 4.739509 3.557925 5.988210 5.527740 0.983598 0.000000 3.948539 3.289635 4.228421 1.770105 6.045247 6.257017 3.766464 3.698842 5.555405 4.659851 2.748482 3.184048 0.000000 3.562072 3.138446 3.751967 2.184812 5.188644 5.403367 3.052274 3.154355 4.641898 3.978613 3.049758 3.483545 0.973307 0.000000 4.391738 3.759719 4.836135 2.295504 6.669800 6.927715 3.826119 4.012866 6.081334 4.615187 3.225748 3.837655 0.965558 1.536735 0.000000 2.571487 3.022958 1.548843 4.278352 2.715903 3.211722 4.183673 3.055426 3.097256 4.786143 4.024815 3.774033 5.022072 4.488135 5.787722 0.000000 3.008074 3.159484 2.064575 3.987442 3.156791 3.406589 4.565549 3.490705 3.518710 5.294764 3.831873 3.417051 4.647076 4.197034 5.503050 0.966176 0.000000 3.029407 3.623280 2.072844 4.812859 1.729429 2.257831 4.031201 3.218836 2.193287 4.578877 4.707278 4.557453 5.263116 4.580060 5.994643 0.989218 1.556917 0.000000 4.062770 3.378082 3.771065 3.196041 6.290772 6.526575 6.097708 4.827741 6.473344 6.905952 2.764281 1.783785 4.466044 4.698373 5.273420 3.791709 3.186647 4.660256 0.000000 4.501165 3.842534 4.263378 3.849977 6.937064 7.226230 6.733928 5.366815 7.172237 7.480462 3.239512 2.311256 5.278921 5.550696 6.024541 4.309731 3.825489 5.245633 0.966194 0.000000 3.820412 3.358238 3.305802 3.569800 5.527731 5.745377 5.896686 4.599153 5.812641 6.686350 3.159905 2.266470 4.727891 4.765548 5.592218 3.009454 2.375083 3.877142 0.966393 1.528901 0.000000 3.499490 3.885775 3.626849 4.308235 3.708456 4.136644 1.445028 2.580496 2.821760 2.023567 4.767181 5.295913 3.733666 2.819429 3.882322 4.331055 4.558758 3.931409 6.449130 7.215830 6.167123 0.000000 4.737946 4.993969 4.981650 5.053693 4.904194 5.206697 2.375161 3.775272 3.964182 2.663709 5.661563 6.278241 4.089019 3.276657 3.957749 5.718057 5.873163 5.302233 7.537133 8.334140 7.351281 1.411433 0.000000 4.064751 4.696627 3.929849 5.443991 2.780722 3.218732 2.385514 3.255361 1.809602 2.599490 5.782368 6.183025 4.999261 4.045330 5.259543 4.258836 4.632198 3.584287 7.095265 7.838662 6.634396 1.434328 2.296878 0.000000 3.401933 3.518129 3.323109 3.534590 3.613979 3.833330 2.318298 2.760419 2.934106 3.179279 4.117454 4.466868 2.802033 1.831921 3.237423 3.789072 3.723356 3.501240 5.438289 6.291438 5.175127 1.425436 2.311523 2.311192 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:.945,.3307,1.6204;1.6422,-.3551,1.2635;.9957,1.1464,1.0052;2.0981,-1.7941,.0137;-1.4407,3.0204,-.5578;-1.5537,3.2198,-1.4957;-1.3519,-.7693,1.2991;.0202,-.0846,1.5116;-1.933,2.1926,-.4138;-1.9455,-.716,2.0577;2.6298,-1.3085,.6864;3.2534,-.7412,.1798;.947,-2.504,-1.1283;.209,-1.8711,-1.0812;.5876,-3.3297,-.7799;1.1218,2.371,.0653;1.5687,2.0851,-.7421;.2077,2.6261,-.214;4.2886,.4257,-.6855;5.067,.6509,-.1592;3.7931,1.2526,-.7532;-2.0385,-.5904,.0402;-2.9471,-1.6354,-.2328;-2.7701,.6427,.0007;-1.0534,-.5468,-.9891; 0.7918043 0.4566079 0.3466515 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= 1.77D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.070939882218 -860.070939882 1 8.572725319373e+02 -3.594952099456e+03 1.100047434524e+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. PT81S Tue Apr 25 08:12:06 2023 -24.64774 -24.64508 -24.63742 -19.16941 -19.14010 -19.13491 -19.13288 -19.13184 -19.12555 -19.12456 -6.85546 -1.19800 -1.15685 -1.15070 -1.07438 -1.03003 -1.02801 -1.02217 -1.01388 -1.01096 -1.00563 -0.57902 -0.57324 -0.56577 -0.54603 -0.54458 -0.54187 -0.53776 -0.53660 -0.52110 -0.50037 -0.49452 -0.44345 -0.43210 -0.42739 -0.41950 -0.41343 -0.40908 -0.40791 -0.39786 -0.39347 -0.38653 -0.38249 -0.36972 -0.36205 -0.33838 -0.33538 -0.33087 -0.32926 -0.32877 -0.32411 -0.00771 0.01544 0.02145 0.03077 0.04507 0.07004 0.08747 0.09067 0.09390 0.10751 0.11760 0.12764 0.13121 0.13900 0.14257 0.14719 0.15512 0.16753 0.16864 0.16992 0.17246 0.18043 0.19312 0.19349 0.19773 0.20983 0.21720 0.21817 0.22201 0.23048 0.24076 0.24629 0.24900 0.25430 0.26151 0.26661 0.27398 0.27650 0.28339 0.28955 0.29424 0.29499 0.30306 0.30364 0.31281 0.31857 0.32200 0.33515 0.33577 0.34725 0.35483 0.36499 0.37716 0.38891 0.40364 0.41614 0.43600 0.45367 0.46339 0.48355 0.48521 0.50037 0.51825 0.52585 0.53239 0.53878 0.54993 0.55876 0.57518 0.58180 0.59404 0.60202 0.61415 0.63075 0.64283 0.66300 0.66468 0.67788 0.69435 0.76530 0.93367 0.94059 0.95259 0.96141 0.96942 0.97480 0.98392 0.99082 0.99854 1.00276 1.01192 1.01901 1.03970 1.04858 1.06252 1.06832 1.09055 1.09551 1.11196 1.12025 1.13052 1.14159 1.18462 1.20763 1.22040 1.23592 1.24329 1.26831 1.27417 1.29596 1.30552 1.31026 1.32656 1.33087 1.34286 1.35426 1.36085 1.37597 1.37756 1.38137 1.39070 1.40388 1.41282 1.42907 1.43572 1.44591 1.45848 1.46482 1.47093 1.50322 1.51238 1.51997 1.54077 1.57542 1.59036 1.59304 1.61018 1.63280 1.64081 1.65892 1.66914 1.69088 1.71133 1.71910 1.75088 1.75987 1.81577 1.84531 1.89518 1.95082 1.98583 2.01289 2.01309 2.03850 2.04474 2.05388 2.08790 2.10107 2.13151 2.21897 2.25167 2.25406 2.28297 2.29082 2.30117 2.37698 2.38369 2.42102 2.44069 2.48672 2.55543 2.58045 2.60758 2.61758 2.63212 2.64729 2.69927 2.72021 2.74945 2.76424 2.77762 2.83136 2.86766 2.88959 3.08610 3.08733 3.10022 3.10940 3.11663 3.11723 3.12852 3.14461 3.15756 3.16026 3.16500 3.19194 3.22345 3.28039 3.29165 3.29863 3.30210 3.30803 3.32158 3.33641 3.51265 3.52486 3.65842 3.68864 3.69524 3.70976 3.71918 3.78177 3.80039 3.81079 3.82578 3.83573 3.85003 3.86814 3.87317 3.88089 3.88969 3.90333 3.90753 3.91508 3.92310 3.94627 3.95316 3.96339 4.09374 4.21382 4.23960 4.35957 4.63990 4.65973 4.96994 4.97241 4.98350 5.00233 5.00674 5.04632 5.16183 5.29153 5.36237 5.38144 5.39484 5.40269 5.42618 5.55378 5.59630 5.63974 5.64304 5.66111 5.71167 5.75213 5.77438 6.31357 6.33241 6.34739 6.40421 6.41159 6.44890 6.50965 6.63002 6.65113 14.54018 49.85510 49.87103 49.88740 49.89092 49.92723 49.93482 49.95379 66.82897 66.84880 66.86204 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 -0.727224 0.522919 0.502159 0.418180 -0.690672 0.321529 -0.817723 0.532623 0.337575 0.335097 -0.818474 0.436617 -0.654881 0.316997 0.312438 -0.748676 0.319747 0.465715 -0.645613 0.324499 0.331955 0.965551 -0.461227 -0.438715 -0.440398 -0.00000 7.5027 3.8896 0.2355 8.4543 -68.7263 -69.8354 -67.5671 8.0355 -3.3270 -12.7384 -0.0167 -1.1258 1.1425 8.0355 -3.3270 -12.7384 142.9757 -38.5218 3.9830 12.4919 68.9855 20.3067 -34.2637 22.5398 -30.6048 6.9311 -1711.1824 -1131.8274 -361.7029 174.3748 55.9650 6.6998 -83.3679 -12.8951 -53.4010 -579.7890 -426.0442 -230.7258 -38.4222 11.1883 10.0044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF133water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0709399 RMSD=2.191e-09 Dipole=3.1967588,0.6261926,-0.6724028 Quadrupole=1.9061105,-10.00124,8.0951294,0.5105331,-6.5830225,2.0058799 PG=C01 [X(B1F3H14O7)] 0 1.0044736776 1.2838774949 1.0689456141 0 1.5373777653 0.4402700522 1.3659708537 0 1.1893060326 1.410047222 0.0707456043 0 1.6482001625 -1.5100216969 1.5224504865 0 -0.8929610925 2.0274952326 -2.6075971508 0 -1.0034146206 1.5281009777 -3.4264862243 0 -1.4755199341 0.6849950228 1.3516688648 0 0.0122609307 1.0762738276 1.178352064 0 -1.5323100343 1.6376673434 -1.9850481605 0 -2.0147454841 1.3538281497 1.7905395104 0 2.2927323424 -0.7922460128 1.7232979806 0 2.9942945272 -0.8592812005 1.0371626551 0 0.333165436 -2.60717188 1.0749949952 0 -0.2629429356 -2.0103668071 0.589397186 0 -0.1670538076 -2.8748433662 1.8562989636 0 1.5149692309 1.5796875689 -1.4339402645 0 1.8627360774 0.7402295184 -1.7623685951 0 0.658282684 1.7157529637 -1.9094669746 0 4.2021707613 -0.8313677652 -0.2751418455 0 5.0309006838 -0.4384046858 0.0286977137 0 3.8769648324 -0.2214541932 -0.9505388684 0 -2.1652267666 0.0436890243 0.2557053985 0 -3.2725445469 -0.7183130614 0.6862211878 0 -2.6404090244 0.9949638619 -0.7068815996 0 -1.2346448643 -0.8137856138 -0.400512693 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0045,1.2839,1.0689;1.5374,.4403,1.366;1.1893,1.41,.0707;1.6482,-1.51,1.5225;-.893,2.0275,-2.6076;-1.0034,1.5281,-3.4265;-1.4755,.685,1.3517;.0123,1.0763,1.1784;-1.5323,1.6377,-1.985;-2.0147,1.3538,1.7905;2.2927,-.7922,1.7233;2.9943,-.8593,1.0372;.3332,-2.6072,1.075;-.2629,-2.0104,.5894;-.1671,-2.8748,1.8563;1.515,1.5797,-1.4339;1.8627,.7402,-1.7624;.6583,1.7158,-1.9095;4.2022,-.8314,-.2751;5.0309,-.4384,.0287;3.877,-.2215,-.9505;-2.1652,.0437,.2557;-3.2725,-.7183,.6862;-2.6404,.995,-.7069;-1.2346,-.8138,-.4005; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF133 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 777.5731387996 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) -0.0235531394 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.041098 0.000000 1.022979 1.655062 0.000000 2.902744 1.959695 3.293149 0.000000 4.203593 4.920881 3.448275 6.002401 0.000000 4.929520 5.532327 4.129478 6.383825 0.965492 0.000000 2.566897 3.022854 3.044300 3.821635 4.221074 4.874882 0.000000 1.019586 1.663034 1.650343 3.079550 4.007201 4.737117 1.548105 0.000000 3.985890 4.699582 3.418376 5.685608 0.973807 1.539311 3.470517 3.564823 0.000000 3.105040 3.692212 3.636866 4.657325 4.588664 5.317003 0.964733 2.135548 3.816854 0.000000 2.529442 1.489073 2.966239 0.985375 6.070934 6.539791 4.064489 2.998146 5.855532 4.812953 0.000000 2.924641 1.979787 3.056435 1.571922 6.060405 6.450227 4.739509 3.557925 5.988210 5.527740 0.983598 0.000000 3.948539 3.289635 4.228421 1.770105 6.045247 6.257017 3.766464 3.698842 5.555405 4.659851 2.748482 3.184048 0.000000 3.562072 3.138446 3.751967 2.184812 5.188644 5.403367 3.052274 3.154355 4.641898 3.978613 3.049758 3.483545 0.973307 0.000000 4.391738 3.759719 4.836135 2.295504 6.669800 6.927715 3.826119 4.012866 6.081334 4.615187 3.225748 3.837655 0.965558 1.536735 0.000000 2.571487 3.022958 1.548843 4.278352 2.715903 3.211722 4.183673 3.055426 3.097256 4.786143 4.024815 3.774033 5.022072 4.488135 5.787722 0.000000 3.008074 3.159484 2.064575 3.987442 3.156791 3.406589 4.565549 3.490705 3.518710 5.294764 3.831873 3.417051 4.647076 4.197034 5.503050 0.966176 0.000000 3.029407 3.623280 2.072844 4.812859 1.729429 2.257831 4.031201 3.218836 2.193287 4.578877 4.707278 4.557453 5.263116 4.580060 5.994643 0.989218 1.556917 0.000000 4.062770 3.378082 3.771065 3.196041 6.290772 6.526575 6.097708 4.827741 6.473344 6.905952 2.764281 1.783785 4.466044 4.698373 5.273420 3.791709 3.186647 4.660256 0.000000 4.501165 3.842534 4.263378 3.849977 6.937064 7.226230 6.733928 5.366815 7.172237 7.480462 3.239512 2.311256 5.278921 5.550696 6.024541 4.309731 3.825489 5.245633 0.966194 0.000000 3.820412 3.358238 3.305802 3.569800 5.527731 5.745377 5.896686 4.599153 5.812641 6.686350 3.159905 2.266470 4.727891 4.765548 5.592218 3.009454 2.375083 3.877142 0.966393 1.528901 0.000000 3.499490 3.885775 3.626849 4.308235 3.708456 4.136644 1.445028 2.580496 2.821760 2.023567 4.767181 5.295913 3.733666 2.819429 3.882322 4.331055 4.558758 3.931409 6.449130 7.215830 6.167123 0.000000 4.737946 4.993969 4.981650 5.053693 4.904194 5.206697 2.375161 3.775272 3.964182 2.663709 5.661563 6.278241 4.089019 3.276657 3.957749 5.718057 5.873163 5.302233 7.537133 8.334140 7.351281 1.411433 0.000000 4.064751 4.696627 3.929849 5.443991 2.780722 3.218732 2.385514 3.255361 1.809602 2.599490 5.782368 6.183025 4.999261 4.045330 5.259543 4.258836 4.632198 3.584287 7.095265 7.838662 6.634396 1.434328 2.296878 0.000000 3.401933 3.518129 3.323109 3.534590 3.613979 3.833330 2.318298 2.760419 2.934106 3.179279 4.117454 4.466868 2.802033 1.831921 3.237423 3.789072 3.723356 3.501240 5.438289 6.291438 5.175127 1.425436 2.311523 2.311192 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:.945,.3307,1.6204;1.6422,-.3551,1.2635;.9957,1.1464,1.0052;2.0981,-1.7941,.0137;-1.4407,3.0204,-.5578;-1.5537,3.2198,-1.4957;-1.3519,-.7693,1.2991;.0202,-.0846,1.5116;-1.933,2.1926,-.4138;-1.9455,-.716,2.0577;2.6298,-1.3085,.6864;3.2534,-.7412,.1798;.947,-2.504,-1.1283;.209,-1.8711,-1.0812;.5876,-3.3297,-.7799;1.1218,2.371,.0653;1.5687,2.0851,-.7421;.2077,2.6261,-.214;4.2886,.4257,-.6855;5.067,.6509,-.1592;3.7931,1.2526,-.7532;-2.0385,-.5904,.0402;-2.9471,-1.6354,-.2328;-2.7701,.6427,.0007;-1.0534,-.5468,-.9891; 0.7918043 0.4566079 0.3466515 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= 1.77D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.070939882218 -860.070939882 1 8.572725319373e+02 -3.594952099456e+03 1.100047434524e+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 7.7548 159.88 0.0244 0.000 51 52 0.66455 51 53 -0.13154 -859.785955941 2 Singlet-A 7.8892 157.16 0.0553 0.000 48 52 0.12276 49 52 0.14449 49 54 0.15336 50 52 0.62843 3 Singlet-A 7.8958 157.03 0.0251 0.000 49 52 0.63538 49 54 0.12077 50 52 -0.12630 50 54 0.14960 4 Singlet-A 7.9797 155.37 0.0507 0.000 48 52 0.61660 48 53 0.16742 50 52 -0.13669 51 52 -0.10788 51 53 -0.10103 5 Singlet-A 8.0262 154.47 0.0794 0.000 46 52 -0.12687 47 52 0.63129 47 53 0.19952 6 Singlet-A 8.1371 152.37 0.0673 0.000 46 52 0.61238 46 53 0.19593 48 52 0.12258 48 53 -0.11374 7 Singlet-A 8.5054 145.77 0.0042 0.000 48 52 0.10775 50 53 -0.14442 51 52 0.14337 51 53 0.61280 51 55 -0.17695 8 Singlet-A 8.6509 143.32 0.0069 0.000 48 54 0.10332 49 53 -0.14968 50 52 0.13175 50 53 0.42364 50 54 0.20047 51 53 0.14504 51 54 0.36710 51 55 0.14255 9 Singlet-A 8.7118 142.32 0.0102 0.000 48 52 -0.14253 48 53 0.44052 48 56 -0.11560 50 53 -0.20889 51 53 -0.11827 51 54 0.40142 10 Singlet-A 8.7227 142.14 0.0054 0.000 45 52 -0.13068 46 52 -0.13636 47 52 -0.12945 48 53 -0.37376 49 53 0.12068 50 53 -0.19397 50 54 -0.26408 51 54 0.37949 11 Singlet-A 8.7436 141.80 0.0022 0.000 45 52 -0.16225 46 52 0.11316 47 52 -0.11046 47 53 0.17358 49 53 0.51080 49 54 -0.24548 50 53 0.21935 51 54 -0.10142 12 Singlet-A 8.7600 141.53 0.0202 0.000 45 52 0.14356 47 53 0.13156 49 52 -0.22569 49 53 0.27086 49 54 0.47406 49 55 -0.12945 50 54 0.20806 13 Singlet-A 8.7838 141.15 0.0116 0.000 45 52 0.10650 46 53 0.18423 47 52 -0.12714 47 53 0.27999 48 52 0.11244 49 54 -0.23642 50 52 0.14490 50 53 -0.23823 50 54 0.34583 50 55 0.10341 51 53 -0.13057 14 Singlet-A 8.8090 140.75 0.0380 0.000 45 52 0.60172 45 53 -0.13697 49 53 0.10303 49 54 -0.13118 50 53 0.12986 50 54 -0.19016 51 54 0.10827 15 Singlet-A 8.8570 139.98 0.0062 0.000 47 52 -0.14416 47 53 0.48562 48 53 0.16863 49 53 -0.26921 49 54 0.10968 50 53 0.14915 50 54 -0.26900 16 Singlet-A 8.8759 139.69 0.0066 0.000 47 53 0.12532 48 53 0.10948 48 55 0.10715 50 53 -0.17649 50 55 -0.18061 51 53 0.14821 51 55 0.57183 51 56 0.10251 17 Singlet-A 8.9195 139.00 0.0040 0.000 45 52 -0.10891 46 52 -0.14548 46 53 0.52383 46 56 -0.11231 47 53 -0.10793 48 53 0.15168 48 54 0.23505 49 53 0.10122 50 54 -0.14099 18 Singlet-A 8.9716 138.20 0.0059 0.000 46 52 0.10792 46 53 -0.23364 46 54 0.11195 47 54 0.11720 48 54 0.59019 19 Singlet-A 9.0193 137.47 0.0071 0.000 44 52 0.68028 44 53 -0.14446 20 Singlet-A 9.0691 136.71 0.0046 0.000 46 54 -0.29898 47 54 0.59261 49 54 0.10835 PT4018.900S Tue Apr 25 08:20:33 2023 -24.64774 -24.64508 -24.63742 -19.16941 -19.14010 -19.13491 -19.13288 -19.13184 -19.12555 -19.12456 -6.85546 -1.19800 -1.15685 -1.15070 -1.07438 -1.03003 -1.02801 -1.02217 -1.01388 -1.01096 -1.00563 -0.57902 -0.57324 -0.56577 -0.54603 -0.54458 -0.54187 -0.53776 -0.53660 -0.52110 -0.50037 -0.49452 -0.44345 -0.43210 -0.42739 -0.41950 -0.41343 -0.40908 -0.40791 -0.39786 -0.39347 -0.38653 -0.38249 -0.36972 -0.36205 -0.33838 -0.33538 -0.33087 -0.32926 -0.32877 -0.32411 -0.00771 0.01544 0.02145 0.03077 0.04507 0.07004 0.08747 0.09067 0.09390 0.10751 0.11760 0.12764 0.13121 0.13900 0.14257 0.14719 0.15512 0.16753 0.16864 0.16992 0.17246 0.18043 0.19312 0.19349 0.19773 0.20983 0.21720 0.21817 0.22201 0.23048 0.24076 0.24629 0.24900 0.25430 0.26151 0.26661 0.27398 0.27650 0.28339 0.28955 0.29424 0.29499 0.30306 0.30364 0.31281 0.31857 0.32200 0.33515 0.33577 0.34725 0.35483 0.36499 0.37716 0.38891 0.40364 0.41614 0.43600 0.45367 0.46339 0.48355 0.48521 0.50037 0.51825 0.52585 0.53239 0.53878 0.54993 0.55876 0.57518 0.58180 0.59404 0.60202 0.61415 0.63075 0.64283 0.66300 0.66468 0.67788 0.69435 0.76530 0.93367 0.94059 0.95259 0.96141 0.96942 0.97480 0.98392 0.99082 0.99854 1.00276 1.01192 1.01901 1.03970 1.04858 1.06252 1.06832 1.09055 1.09551 1.11196 1.12025 1.13052 1.14159 1.18462 1.20763 1.22040 1.23592 1.24329 1.26831 1.27417 1.29596 1.30552 1.31026 1.32656 1.33087 1.34286 1.35426 1.36085 1.37597 1.37756 1.38137 1.39070 1.40388 1.41282 1.42907 1.43572 1.44591 1.45848 1.46482 1.47093 1.50322 1.51238 1.51997 1.54077 1.57542 1.59036 1.59304 1.61018 1.63280 1.64081 1.65892 1.66914 1.69088 1.71133 1.71910 1.75088 1.75987 1.81577 1.84531 1.89518 1.95082 1.98583 2.01289 2.01309 2.03850 2.04474 2.05388 2.08790 2.10107 2.13151 2.21897 2.25167 2.25406 2.28297 2.29082 2.30117 2.37698 2.38369 2.42102 2.44069 2.48672 2.55543 2.58045 2.60758 2.61758 2.63212 2.64729 2.69927 2.72021 2.74945 2.76424 2.77762 2.83136 2.86766 2.88959 3.08610 3.08733 3.10022 3.10940 3.11663 3.11723 3.12852 3.14461 3.15756 3.16026 3.16500 3.19194 3.22345 3.28039 3.29165 3.29863 3.30210 3.30803 3.32158 3.33641 3.51265 3.52486 3.65842 3.68864 3.69524 3.70976 3.71918 3.78177 3.80039 3.81079 3.82578 3.83573 3.85003 3.86814 3.87317 3.88089 3.88969 3.90333 3.90753 3.91508 3.92310 3.94627 3.95316 3.96339 4.09374 4.21382 4.23960 4.35957 4.63990 4.65973 4.96994 4.97241 4.98350 5.00233 5.00674 5.04632 5.16183 5.29153 5.36237 5.38144 5.39484 5.40269 5.42618 5.55378 5.59630 5.63974 5.64304 5.66111 5.71167 5.75213 5.77438 6.31357 6.33241 6.34739 6.40421 6.41159 6.44890 6.50965 6.63002 6.65113 14.54018 49.85510 49.87103 49.88740 49.89092 49.92723 49.93482 49.95379 66.82897 66.84880 66.86204 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 -0.727224 0.522919 0.502159 0.418180 -0.690672 0.321529 -0.817723 0.532623 0.337575 0.335097 -0.818474 0.436617 -0.654881 0.316997 0.312438 -0.748676 0.319747 0.465715 -0.645613 0.324499 0.331955 0.965551 -0.461227 -0.438715 -0.440398 -0.00000 7.5027 3.8896 0.2355 8.4543 -68.7263 -69.8354 -67.5671 8.0355 -3.3270 -12.7384 -0.0167 -1.1258 1.1425 8.0355 -3.3270 -12.7384 142.9757 -38.5218 3.9830 12.4919 68.9855 20.3067 -34.2637 22.5398 -30.6048 6.9311 -1711.1824 -1131.8274 -361.7029 174.3748 55.9650 6.6998 -83.3679 -12.8951 -53.4010 -579.7890 -426.0442 -230.7258 -38.4222 11.1883 10.0044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF133 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0709399 RMSD=2.191e-09 PG=C01 [X(B1F3H14O7)] 0 1.0044736776 1.2838774949 1.0689456141 0 1.5373777653 0.4402700522 1.3659708537 0 1.1893060326 1.410047222 0.0707456043 0 1.6482001625 -1.5100216969 1.5224504865 0 -0.8929610925 2.0274952326 -2.6075971508 0 -1.0034146206 1.5281009777 -3.4264862243 0 -1.4755199341 0.6849950228 1.3516688648 0 0.0122609307 1.0762738276 1.178352064 0 -1.5323100343 1.6376673434 -1.9850481605 0 -2.0147454841 1.3538281497 1.7905395104 0 2.2927323424 -0.7922460128 1.7232979806 0 2.9942945272 -0.8592812005 1.0371626551 0 0.333165436 -2.60717188 1.0749949952 0 -0.2629429356 -2.0103668071 0.589397186 0 -0.1670538076 -2.8748433662 1.8562989636 0 1.5149692309 1.5796875689 -1.4339402645 0 1.8627360774 0.7402295184 -1.7623685951 0 0.658282684 1.7157529637 -1.9094669746 0 4.2021707613 -0.8313677652 -0.2751418455 0 5.0309006838 -0.4384046858 0.0286977137 0 3.8769648324 -0.2214541932 -0.9505388684 0 -2.1652267666 0.0436890243 0.2557053985 0 -3.2725445469 -0.7183130614 0.6862211878 0 -2.6404090244 0.9949638619 -0.7068815996 0 -1.2346448643 -0.8137856138 -0.400512693 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0045,1.2839,1.0689;1.5374,.4403,1.366;1.1893,1.41,.0707;1.6482,-1.51,1.5225;-.893,2.0275,-2.6076;-1.0034,1.5281,-3.4265;-1.4755,.685,1.3517;.0123,1.0763,1.1784;-1.5323,1.6377,-1.985;-2.0147,1.3538,1.7905;2.2927,-.7922,1.7233;2.9943,-.8593,1.0372;.3332,-2.6072,1.075;-.2629,-2.0104,.5894;-.1671,-2.8748,1.8563;1.515,1.5797,-1.4339;1.8627,.7402,-1.7624;.6583,1.7158,-1.9095;4.2022,-.8314,-.2751;5.0309,-.4384,.0287;3.877,-.2215,-.9505;-2.1652,.0437,.2557;-3.2725,-.7183,.6862;-2.6404,.995,-.7069;-1.2346,-.8138,-.4005; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF133 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 777.5731387996 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) -0.0235531394 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.041098 0.000000 1.022979 1.655062 0.000000 2.902744 1.959695 3.293149 0.000000 4.203593 4.920881 3.448275 6.002401 0.000000 4.929520 5.532327 4.129478 6.383825 0.965492 0.000000 2.566897 3.022854 3.044300 3.821635 4.221074 4.874882 0.000000 1.019586 1.663034 1.650343 3.079550 4.007201 4.737117 1.548105 0.000000 3.985890 4.699582 3.418376 5.685608 0.973807 1.539311 3.470517 3.564823 0.000000 3.105040 3.692212 3.636866 4.657325 4.588664 5.317003 0.964733 2.135548 3.816854 0.000000 2.529442 1.489073 2.966239 0.985375 6.070934 6.539791 4.064489 2.998146 5.855532 4.812953 0.000000 2.924641 1.979787 3.056435 1.571922 6.060405 6.450227 4.739509 3.557925 5.988210 5.527740 0.983598 0.000000 3.948539 3.289635 4.228421 1.770105 6.045247 6.257017 3.766464 3.698842 5.555405 4.659851 2.748482 3.184048 0.000000 3.562072 3.138446 3.751967 2.184812 5.188644 5.403367 3.052274 3.154355 4.641898 3.978613 3.049758 3.483545 0.973307 0.000000 4.391738 3.759719 4.836135 2.295504 6.669800 6.927715 3.826119 4.012866 6.081334 4.615187 3.225748 3.837655 0.965558 1.536735 0.000000 2.571487 3.022958 1.548843 4.278352 2.715903 3.211722 4.183673 3.055426 3.097256 4.786143 4.024815 3.774033 5.022072 4.488135 5.787722 0.000000 3.008074 3.159484 2.064575 3.987442 3.156791 3.406589 4.565549 3.490705 3.518710 5.294764 3.831873 3.417051 4.647076 4.197034 5.503050 0.966176 0.000000 3.029407 3.623280 2.072844 4.812859 1.729429 2.257831 4.031201 3.218836 2.193287 4.578877 4.707278 4.557453 5.263116 4.580060 5.994643 0.989218 1.556917 0.000000 4.062770 3.378082 3.771065 3.196041 6.290772 6.526575 6.097708 4.827741 6.473344 6.905952 2.764281 1.783785 4.466044 4.698373 5.273420 3.791709 3.186647 4.660256 0.000000 4.501165 3.842534 4.263378 3.849977 6.937064 7.226230 6.733928 5.366815 7.172237 7.480462 3.239512 2.311256 5.278921 5.550696 6.024541 4.309731 3.825489 5.245633 0.966194 0.000000 3.820412 3.358238 3.305802 3.569800 5.527731 5.745377 5.896686 4.599153 5.812641 6.686350 3.159905 2.266470 4.727891 4.765548 5.592218 3.009454 2.375083 3.877142 0.966393 1.528901 0.000000 3.499490 3.885775 3.626849 4.308235 3.708456 4.136644 1.445028 2.580496 2.821760 2.023567 4.767181 5.295913 3.733666 2.819429 3.882322 4.331055 4.558758 3.931409 6.449130 7.215830 6.167123 0.000000 4.737946 4.993969 4.981650 5.053693 4.904194 5.206697 2.375161 3.775272 3.964182 2.663709 5.661563 6.278241 4.089019 3.276657 3.957749 5.718057 5.873163 5.302233 7.537133 8.334140 7.351281 1.411433 0.000000 4.064751 4.696627 3.929849 5.443991 2.780722 3.218732 2.385514 3.255361 1.809602 2.599490 5.782368 6.183025 4.999261 4.045330 5.259543 4.258836 4.632198 3.584287 7.095265 7.838662 6.634396 1.434328 2.296878 0.000000 3.401933 3.518129 3.323109 3.534590 3.613979 3.833330 2.318298 2.760419 2.934106 3.179279 4.117454 4.466868 2.802033 1.831921 3.237423 3.789072 3.723356 3.501240 5.438289 6.291438 5.175127 1.425436 2.311523 2.311192 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:.945,.3307,1.6204;1.6422,-.3551,1.2635;.9957,1.1464,1.0052;2.0981,-1.7941,.0137;-1.4407,3.0204,-.5578;-1.5537,3.2198,-1.4957;-1.3519,-.7693,1.2991;.0202,-.0846,1.5116;-1.933,2.1926,-.4138;-1.9455,-.716,2.0577;2.6298,-1.3085,.6864;3.2534,-.7412,.1798;.947,-2.504,-1.1283;.209,-1.8711,-1.0812;.5876,-3.3297,-.7799;1.1218,2.371,.0653;1.5687,2.0851,-.7421;.2077,2.6261,-.214;4.2886,.4257,-.6855;5.067,.6509,-.1592;3.7931,1.2526,-.7532;-2.0385,-.5904,.0402;-2.9471,-1.6354,-.2328;-2.7701,.6427,.0007;-1.0534,-.5468,-.9891; 0.7918043 0.4566079 0.3466515 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= 6.11D-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= 611 611 611 611 611 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076308409746 -860.111410400895 -0.035101991149 -860.111571236626 -0.000160835731 -860.111726141768 -0.000154905142 -860.111734652277 -0.000008510508 -860.111735548220 -0.000000895943 -860.111735567299 -0.000000019079 -860.111735576073 -0.000000008774 -860.111735576108 -0.000000000035 -860.111735576102 0.000000000006 -860.111735576 10 8.571560923273e+02 -3.595209609131e+03 1.100380588116e+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. PT1745.500S Tue Apr 25 08:24:13 2023 -24.64579 -24.64325 -24.63559 -19.16877 -19.13980 -19.13464 -19.13255 -19.13157 -19.12536 -19.12275 -6.84528 -1.19431 -1.15395 -1.14771 -1.07327 -1.02895 -1.02689 -1.02097 -1.01266 -1.00873 -1.00414 -0.57591 -0.57166 -0.56468 -0.54444 -0.54307 -0.54033 -0.53656 -0.53540 -0.51858 -0.49749 -0.49161 -0.44264 -0.43160 -0.42667 -0.41894 -0.41251 -0.40892 -0.40764 -0.39755 -0.39326 -0.38584 -0.38208 -0.36893 -0.36097 -0.33856 -0.33552 -0.33104 -0.32945 -0.32885 -0.32374 -0.00802 0.01490 0.02075 0.02978 0.04411 0.06840 0.08519 0.08884 0.09096 0.10439 0.11540 0.12480 0.12960 0.13709 0.14068 0.14504 0.15173 0.16121 0.16678 0.16827 0.16988 0.17852 0.18667 0.19029 0.19489 0.20502 0.21125 0.21347 0.21717 0.22460 0.23501 0.23641 0.24305 0.24765 0.25098 0.26261 0.26388 0.26658 0.27786 0.27963 0.28299 0.28541 0.29295 0.29567 0.30642 0.30974 0.31270 0.32046 0.32640 0.33983 0.34420 0.35265 0.37575 0.37816 0.39143 0.40362 0.41026 0.42313 0.42921 0.43367 0.46091 0.47288 0.47603 0.47925 0.49161 0.49602 0.50469 0.52042 0.52139 0.53289 0.53965 0.55211 0.55796 0.56438 0.57673 0.58087 0.58335 0.59425 0.61472 0.62937 0.63246 0.63836 0.64758 0.65939 0.66175 0.66602 0.67250 0.67831 0.69270 0.71001 0.72247 0.73428 0.73675 0.75371 0.76832 0.78176 0.79414 0.80969 0.82095 0.82828 0.84057 0.84374 0.85224 0.87291 0.89128 0.89642 0.90543 0.91314 0.92728 0.92961 0.93824 0.94309 0.94701 0.96469 0.97360 0.97641 0.98661 0.99416 0.99955 1.00698 1.00898 1.02095 1.03011 1.03981 1.04339 1.05522 1.06047 1.07309 1.08609 1.09045 1.09288 1.10342 1.10386 1.12207 1.13351 1.14978 1.15283 1.15578 1.16872 1.17496 1.18783 1.20177 1.20661 1.21939 1.22255 1.23424 1.23506 1.24816 1.25353 1.25869 1.26853 1.27782 1.28581 1.30151 1.31780 1.32106 1.33014 1.34709 1.35200 1.36240 1.38004 1.38335 1.38637 1.40361 1.41690 1.42589 1.43185 1.44459 1.45152 1.46244 1.47048 1.47781 1.48448 1.49398 1.51104 1.52835 1.54099 1.55394 1.56317 1.58270 1.58891 1.60128 1.61022 1.61596 1.63360 1.64024 1.64654 1.65708 1.66887 1.67551 1.68969 1.71145 1.72659 1.73780 1.74316 1.77618 1.78104 1.79899 1.81553 1.83887 1.86803 1.88615 1.89703 1.92865 1.93623 1.99144 1.99931 2.00965 2.03834 2.06352 2.13468 2.18123 2.19859 2.23606 2.24890 2.27421 2.28462 2.32040 2.33221 2.35619 2.36335 2.37852 2.51578 2.57837 2.61490 2.66785 2.67626 2.68970 2.70829 2.72470 2.74961 2.75048 2.75533 2.79955 2.81786 2.82324 2.83591 2.87170 2.88812 2.92912 2.95624 2.96437 2.99175 3.02218 3.10724 3.11300 3.15724 3.16158 3.18017 3.18660 3.19516 3.21185 3.22457 3.25487 3.27551 3.29415 3.30695 3.34319 3.34597 3.35439 3.35922 3.37183 3.39037 3.42137 3.43560 3.44236 3.44658 3.45936 3.47232 3.47711 3.49047 3.51002 3.51569 3.54092 3.55940 3.56740 3.59782 3.61899 3.63044 3.67995 3.73077 3.73834 3.76250 3.84147 3.87571 3.89501 3.99003 4.00172 4.02657 4.03219 4.03876 4.04918 4.06079 4.06449 4.10831 4.12993 4.15282 4.18424 4.20528 4.21699 4.22817 4.23746 4.25668 4.28989 4.30324 4.36127 4.36811 4.40198 4.43687 4.57915 4.62940 4.63029 4.64396 4.65778 4.66323 4.66893 4.68261 4.68501 4.70167 4.71212 4.72909 4.73355 4.75181 4.76193 4.77762 4.78514 4.84575 4.84907 4.86447 4.87044 4.89478 4.91199 4.91757 4.93694 4.96028 4.96990 5.01206 5.02485 5.03614 5.04674 5.05360 5.06264 5.07554 5.07682 5.09357 5.09592 5.11151 5.13148 5.15389 5.16638 5.17828 5.18690 5.21752 5.23868 5.25248 5.26396 5.28978 5.30366 5.30863 5.31626 5.32431 5.34454 5.36555 5.37497 5.39748 5.41079 5.41326 5.42951 5.44515 5.44905 5.46907 5.48343 5.49268 5.51207 5.53968 5.55948 5.56224 5.58673 5.58869 5.59397 5.59680 5.61377 5.62305 5.64173 5.66468 5.67553 5.70587 5.72755 5.75337 5.75708 5.76547 5.79232 5.84628 5.87314 5.88373 5.91579 5.95846 5.97259 6.09130 6.38987 6.45799 6.48733 6.49789 6.54124 6.57280 6.65159 6.65644 6.65931 6.67741 6.68483 6.70842 6.72904 6.74485 6.77907 6.79483 6.81604 6.87035 6.87441 6.92097 6.92830 6.93696 6.95736 6.96782 6.98504 6.99748 7.00769 7.01719 7.03640 7.05524 7.07735 7.09777 7.12133 7.13541 7.15774 7.22497 7.33654 7.36190 7.38441 7.42670 7.45443 7.64559 8.04670 8.07419 14.36858 14.37398 14.37926 14.38718 14.38961 14.39699 14.40475 14.40611 14.41503 14.41611 14.42636 14.43226 14.43904 14.44058 14.45197 14.45372 14.46185 14.47299 14.48549 14.50604 14.54178 14.64670 14.66266 14.66750 14.67424 14.67704 14.70004 14.85428 14.88172 14.98711 15.04148 15.04652 15.07112 15.07290 15.08049 16.01031 19.34632 19.35587 19.36147 19.36987 19.38118 19.38768 19.39636 19.42459 19.44274 19.46341 19.53681 19.55558 19.59787 19.62656 19.63738 49.96240 50.00906 50.01705 50.02902 50.04115 50.06821 50.17143 66.98879 67.05544 67.07519 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 -0.942579 0.652875 0.619322 0.490525 -0.741528 0.295344 -1.026916 0.670865 0.406845 0.296018 -0.967449 0.492404 -0.725598 0.400865 0.291637 -0.801610 0.284916 0.527023 -0.631843 0.300388 0.324072 1.227648 -0.502399 -0.508378 -0.432445 -0.00000 7.6545 3.8863 0.3272 8.5908 -68.0303 -68.9244 -66.9005 7.3935 -3.3918 -12.2139 -0.0786 -0.9726 1.0512 7.3935 -3.3918 -12.2139 142.5663 -35.8760 4.2463 12.9321 66.4019 19.8315 -32.4884 21.8283 -29.3308 7.0686 -1703.3940 -1117.4723 -358.2740 164.6583 52.9679 3.3147 -79.4005 -12.6701 -51.7015 -577.1567 -421.5924 -229.4289 -36.3938 10.9603 8.5322 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF133 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1117356 RMSD=2.511e-09 Dipole=3.2564961,0.6404565,-0.6392913 Quadrupole=1.684473,-9.4788368,7.7943638,0.2558521,-6.282096,1.8315307 PG=C01 [X(B1F3H14O7)] 0 1.0044736776 1.2838774949 1.0689456141 0 1.5373777653 0.4402700522 1.3659708537 0 1.1893060326 1.410047222 0.0707456043 0 1.6482001625 -1.5100216969 1.5224504865 0 -0.8929610925 2.0274952326 -2.6075971508 0 -1.0034146206 1.5281009777 -3.4264862243 0 -1.4755199341 0.6849950228 1.3516688648 0 0.0122609307 1.0762738276 1.178352064 0 -1.5323100343 1.6376673434 -1.9850481605 0 -2.0147454841 1.3538281497 1.7905395104 0 2.2927323424 -0.7922460128 1.7232979806 0 2.9942945272 -0.8592812005 1.0371626551 0 0.333165436 -2.60717188 1.0749949952 0 -0.2629429356 -2.0103668071 0.589397186 0 -0.1670538076 -2.8748433662 1.8562989636 0 1.5149692309 1.5796875689 -1.4339402645 0 1.8627360774 0.7402295184 -1.7623685951 0 0.658282684 1.7157529637 -1.9094669746 0 4.2021707613 -0.8313677652 -0.2751418455 0 5.0309006838 -0.4384046858 0.0286977137 0 3.8769648324 -0.2214541932 -0.9505388684 0 -2.1652267666 0.0436890243 0.2557053985 0 -3.2725445469 -0.7183130614 0.6862211878 0 -2.6404090244 0.9949638619 -0.7068815996 0 -1.2346448643 -0.8137856138 -0.400512693