Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF111 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:1.2172,-.3729,1.412;.5975,-1.065,1.8796;1.7363,-.8664,.6491;1.1488,2.3945,-2.4584;-2.6961,-.8303,2.5713;-2.7296,-.366,1.7214;-.3673,1.1804,.0991;.6057,.2892,.954;-2.617,-.1282,3.2262;-.6643,1.9829,.5424;1.6177,2.2997,-1.6229;.9558,1.9158,-1.0204;-.3124,-2.0328,2.5142;-1.2083,-1.6072,2.547;-.407,-2.7626,1.8913;2.4337,-1.5376,-.4353;2.8418,-.8391,-1.0195;1.7528,-1.9523,-.9778;3.4622,.3549,-1.9575;4.2507,.6712,-1.5051;2.805,1.083,-1.8569;-1.4267,.4964,-.6436;-1.6629,1.1108,-1.8744;-1.0329,-.8274,-.8485;-2.6448,.5109,.0875; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071905/Gau-4114.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071905/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF11 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF111 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 11 13 13 16 16 17 19 19 22 22 22 2 3 8 13 16 11 6 9 14 8 10 22 12 21 14 15 17 18 19 20 21 23 24 25 1.04 1.0464 1.011 1.4722 1.4536 0.9628 0.969 0.9633 1.6787 1.5722 0.9636 1.4635 0.9739 1.7161 0.9924 0.9641 0.9978 0.9643 1.6403 0.9626 0.9859 1.3958 1.3963 1.4208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 12 2 2 14 3 3 17 17 17 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 14 14 10 22 22 12 21 21 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.0348 106.2089 106.1745 104.4735 103.869 105.9239 114.3735 117.3182 113.5569 104.1598 106.7627 105.9658 106.8754 106.2445 104.9189 108.0421 106.2321 105.0977 106.2792 103.1261 104.7961 111.362 108.2703 110.7747 109.6145 107.7101 109.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 5 16 11 1 1 1 5 16 11 2 3 8 14 17 21 2 3 8 14 17 21 13 16 7 13 19 19 13 16 7 13 19 19 22 4 5 4 7 1 22 4 5 4 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.2737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.8074 180.0281 177.7484 177.5143 177.1271 179.9808 180.8445 187.3591 179.1383 179.6904 179.2469 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 4 4 12 12 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 13 13 13 13 16 16 16 16 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 22 10 22 14 15 14 15 17 18 17 18 2 15 2 15 23 24 25 23 24 25 17 20 17 20 20 21 20 21 92.8906 -44.3614 -154.1648 68.5832 -130.0463 -18.7449 -16.9149 94.3865 165.9021 53.8669 52.6438 -59.3914 38.7739 -73.3854 -70.6168 177.2239 -143.6658 -23.0873 96.4839 79.2863 -160.1351 -40.564 -110.3597 139.0974 -0.0356 -110.5786 78.0233 -31.6374 -169.5022 80.8372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 788.9207563565 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= 1.72D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 43 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00191 0.00271 0.00398 0.00547 0.00795 0.00912 0.01313 0.01937 0.01981 0.02238 0.02317 0.02568 0.02735 0.02859 0.03019 0.03402 0.03616 0.04109 0.04605 0.04869 0.05211 0.05561 0.06072 0.06730 0.07089 0.07150 0.07829 0.08191 0.08379 0.09051 0.09712 0.10891 0.11318 0.11697 0.11907 0.12127 0.12712 0.12901 0.14521 0.15669 0.16129 0.17862 0.20370 0.22645 0.24567 0.25977 0.28529 0.32900 0.38753 0.40308 0.41151 0.43035 0.44264 0.44316 0.47437 0.49438 0.51389 0.52600 0.54095 0.54456 0.54651 0.54735 0.54841 0.55008 0.55407 0.69055 1.94821 11.60717 -6.14352597e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.93946 1.94710 1.92067 2.89561 2.86953 1.82465 1.84061 1.82496 3.25676 2.95034 1.82464 2.75822 1.85215 3.32072 1.87012 1.82535 1.87541 1.82612 3.23120 1.82400 1.86358 2.67105 2.65944 2.71057 1.90843 1.89170 1.87815 1.83361 1.87499 1.93820 1.97713 2.06456 1.96552 1.82587 1.91071 1.88734 1.84378 1.92294 1.84679 1.83251 1.89628 1.83957 1.92546 1.82836 1.83844 1.94534 1.88419 1.93817 1.91703 1.87725 1.90166 3.11941 3.09868 3.19863 3.05864 3.07277 3.09880 3.19353 3.10641 3.18501 3.11851 3.10879 3.10322 1.24105 -1.13786 -2.98167 0.92261 -1.85726 0.13292 0.18866 2.17884 3.05500 1.09861 0.99205 -0.96433 0.16545 -1.86531 -1.81460 2.43783 -2.76387 -0.65708 1.42653 1.15837 -3.01803 -0.93442 -2.09956 2.15490 -0.12925 -2.15797 1.54399 -0.41392 -2.75203 1.57325 -0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00000 -0.00000 -0.00007 0.00007 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00006 0.00002 0.00000 0.00010 -0.00003 -0.00002 -0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00008 -0.00011 -0.00004 0.00009 0.00002 0.00001 -0.00000 -0.00004 0.00001 0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00005 -0.00003 0.00002 0.00018 0.00014 0.00000 0.00001 0.00000 0.00012 -0.00009 0.00001 0.00004 0.00001 0.00008 -0.00000 -0.00000 0.00001 0.00000 0.00005 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00008 0.00005 0.00000 -0.00010 -0.00036 -0.00014 0.00019 -0.00002 0.00001 -0.00027 0.00006 0.00014 0.00010 0.00001 -0.00010 -0.00001 0.00001 -0.00018 -0.00020 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00010 0.00002 -0.00008 0.00003 0.00005 0.00010 0.00001 0.00010 0.00015 -0.00020 0.00002 -0.00001 -0.00029 -0.00029 -0.00031 -0.00030 0.00053 0.00066 0.00053 0.00066 -0.00001 0.00004 0.00008 0.00012 -0.00027 -0.00052 -0.00002 -0.00027 -0.00006 -0.00008 -0.00008 -0.00003 -0.00004 -0.00004 -0.00037 -0.00010 -0.00045 -0.00018 0.00004 0.00022 -0.00000 0.00017 0.00004 -0.00004 -0.00005 -0.00012 0.00013 -0.00001 -0.00000 -0.00001 0.00000 0.00019 0.00001 -0.00005 0.00000 -0.00035 -0.00000 -0.00000 -0.00000 -0.00001 -0.00009 -0.00000 0.00004 -0.00008 0.00010 0.00002 0.00002 -0.00001 -0.00005 -0.00001 0.00023 0.00019 0.00008 0.00008 -0.00012 -0.00002 0.00025 -0.00001 -0.00026 0.00006 -0.00005 0.00007 -0.00001 -0.00000 0.00017 -0.00008 -0.00000 0.00004 -0.00000 0.00001 0.00000 0.00001 -0.00007 0.00029 0.00001 -0.00005 -0.00009 0.00003 0.00013 0.00008 -0.00011 0.00007 -0.00023 -0.00015 -0.00000 0.00008 0.00010 0.00004 0.00006 0.00015 0.00004 0.00019 0.00008 -0.00021 -0.00024 -0.00021 -0.00024 0.00007 0.00010 -0.00009 -0.00006 0.00002 0.00004 -0.00004 -0.00006 -0.00004 -0.00011 0.00015 -0.00003 0.00024 0.00006 -0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00008 -0.00003 0.00006 0.00027 -0.00001 0.00001 -0.00001 0.00012 0.00011 0.00002 -0.00001 0.00001 -0.00027 -0.00000 -0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00004 -0.00008 0.00010 0.00001 0.00006 -0.00010 -0.00000 -0.00001 0.00012 -0.00017 -0.00005 0.00026 -0.00014 -0.00001 -0.00002 0.00005 -0.00012 0.00017 -0.00004 -0.00003 -0.00002 0.00000 -0.00001 -0.00029 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00003 -0.00006 0.00019 0.00003 -0.00014 -0.00005 0.00008 0.00023 0.00009 -0.00000 0.00022 -0.00042 -0.00013 -0.00001 -0.00021 -0.00019 -0.00027 -0.00025 0.00068 0.00070 0.00072 0.00074 -0.00021 -0.00020 -0.00013 -0.00012 -0.00020 -0.00042 -0.00011 -0.00033 -0.00005 -0.00004 -0.00011 -0.00009 -0.00008 -0.00016 -0.00022 -0.00013 -0.00021 -0.00011 0.00002 0.00019 0.00001 0.00019 1.93946 1.94702 1.92063 2.89567 2.86980 1.82464 1.84062 1.82495 3.25688 2.95045 1.82466 2.75821 1.85216 3.32045 1.87011 1.82534 1.87542 1.82611 3.23116 1.82401 1.86362 2.67097 2.65953 2.71058 1.90849 1.89160 1.87814 1.83361 1.87511 1.93803 1.97707 2.06482 1.96537 1.82586 1.91069 1.88739 1.84366 1.92311 1.84675 1.83248 1.89626 1.83958 1.92545 1.82807 1.83843 1.94536 1.88417 1.93818 1.91703 1.87728 1.90160 3.11960 3.09871 3.19850 3.05858 3.07285 3.09903 3.19362 3.10641 3.18523 3.11809 3.10866 3.10320 1.24084 -1.13805 -2.98194 0.92236 -1.85658 0.13362 0.18938 2.17958 3.05478 1.09841 0.99191 -0.96445 0.16525 -1.86573 -1.81471 2.43750 -2.76392 -0.65712 1.42641 1.15828 -3.01811 -0.93458 -2.09979 2.15477 -0.12946 -2.15808 1.54401 -0.41373 -2.75201 1.57344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000028 0.001616 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.855245e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 11 13 13 16 16 17 19 19 22 22 22 2 3 8 13 16 11 6 9 14 8 10 22 12 21 14 15 17 18 19 20 21 23 24 25 1.0263 1.0304 1.0164 1.5323 1.5185 0.9656 0.974 0.9657 1.7234 1.5613 0.9656 1.4596 0.9801 1.7572 0.9896 0.9659 0.9924 0.9663 1.7099 0.9652 0.9862 1.4135 1.4073 1.4344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 12 2 2 14 3 3 17 17 17 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 14 14 10 22 22 12 21 21 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.3451 108.3861 107.6099 105.0583 107.4288 111.0505 113.281 118.2904 112.6157 104.6144 109.4754 108.1367 105.6407 110.1764 105.8133 104.9952 108.649 105.3998 110.3207 104.7571 105.335 111.4595 107.9561 111.0492 109.8379 107.5584 108.957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 5 16 11 1 1 1 5 16 2 3 8 14 17 21 2 3 8 14 17 13 16 7 13 19 19 13 16 7 13 19 22 4 5 4 7 1 22 4 5 4 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.7289 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.5413 183.2682 175.2469 176.0565 177.5483 182.9757 177.9841 182.4876 178.6775 178.1206 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 4 4 12 12 3 3 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 16 16 16 7 7 7 7 13 13 13 13 16 16 16 16 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 10 22 10 22 14 15 14 15 17 18 17 18 2 15 2 15 23 24 25 23 24 25 17 20 17 20 20 21 20 71.1068 -65.1945 -170.837 52.8617 -106.4131 7.6159 10.8092 124.8382 175.0383 62.9459 56.8401 -55.2523 9.4794 -106.8743 -103.9688 139.6775 -158.3582 -37.6478 81.7339 66.3695 -172.9201 -53.5384 -120.2962 123.4667 -7.4054 -123.6426 88.4641 -23.7158 -157.6795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0245513164 PCM SMD-Coulomb. 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0.7218578 0.5100937 0.3521148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 2.10D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 4.07562307e-01 1.39326442e+00 -1.60396850e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001025745 -0.000105493 0.001529286 0.002349153 0.001551221 -0.001531711 -0.001149316 0.001475028 0.002258068 -0.001298903 0.000984705 -0.002851792 -0.000979658 -0.002022418 0.001444281 -0.000176675 0.002005294 -0.004453524 0.003094126 0.000733913 0.000000959 -0.001062721 -0.000085337 -0.001025577 -0.000369301 0.001836896 0.002473630 -0.001741264 0.000699443 0.000110891 0.002532584 0.001291624 0.000005738 -0.003983953 -0.002238710 0.003191680 -0.000542400 -0.001195005 0.001855473 -0.000301773 0.000024293 0.000417222 0.000230050 -0.002612873 -0.000990110 0.001651677 -0.001649026 -0.000294833 0.000018743 -0.000371675 0.000075656 -0.001424503 -0.001704943 -0.001355914 0.000494546 -0.001335327 -0.001724355 0.003242338 0.000874019 0.000757970 -0.001154796 0.001576456 0.000071498 0.004343303 0.003533576 0.005727978 -0.001509516 0.005373011 -0.010535719 0.003353139 -0.008367869 -0.000982809 -0.006640626 -0.000270804 0.005826015 0.010535719 0.002687677 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.072415066179 -860.072416613547 -0.000001547367 -860.072416618308 -0.000000004761 -860.072416629968 -0.000000011660 -860.072416630277 -0.000000000309 -860.072416630316 -0.000000000039 -860.072416630 6 8.572684682414e+02 -3.600189741745e+03 1.102676350271e+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) PT17215.600S Tue Apr 25 14:40:16 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 -0.750180 0.540688 0.522759 0.315999 -0.657612 0.331369 -0.882900 0.482429 0.312963 0.336816 -0.724288 0.418697 -0.740170 0.460775 0.313670 -0.725803 0.470953 0.310050 -0.762864 0.319686 0.446385 1.039874 -0.461577 -0.455443 -0.462275 -0.00000 -24.64481 -24.63889 -24.63636 -19.17309 -19.13572 -19.13522 -19.13323 -19.13147 -19.12689 -19.12540 -6.85455 -1.19512 -1.15300 -1.14889 -1.07784 -1.02947 -1.02577 -1.02196 -1.01445 -1.01012 -1.00363 -0.57792 -0.57636 -0.57296 -0.54741 -0.54259 -0.54067 -0.53394 -0.53304 -0.52104 -0.49892 -0.49387 -0.44216 -0.43599 -0.42778 -0.41575 -0.41296 -0.40914 -0.40616 -0.39696 -0.38680 -0.38333 -0.37945 -0.36696 -0.36389 -0.33933 -0.33553 -0.33139 -0.32950 -0.32592 -0.32549 -0.00650 0.01719 0.02342 0.03148 0.05917 0.06469 0.07325 0.09064 0.10021 0.10474 0.12496 0.13040 0.13570 0.13879 0.13996 0.15153 0.15402 0.15530 0.16365 0.17121 0.17323 0.18812 0.19266 0.19479 0.20333 0.20613 0.21135 0.22340 0.22965 0.23241 0.23784 0.24877 0.25140 0.25850 0.26493 0.26910 0.27181 0.27748 0.28254 0.28803 0.29214 0.29693 0.30044 0.30650 0.31354 0.31662 0.33164 0.33885 0.34266 0.34767 0.36098 0.36969 0.38311 0.39096 0.40021 0.41608 0.42871 0.44259 0.46831 0.47160 0.49380 0.50621 0.50926 0.51580 0.52712 0.54588 0.54778 0.55597 0.57445 0.58457 0.59458 0.61317 0.61898 0.63644 0.64338 0.65309 0.67151 0.67867 0.69288 0.75995 0.92916 0.94247 0.95465 0.96065 0.96506 0.97000 0.97567 0.98969 0.99557 1.01341 1.02006 1.03159 1.03519 1.04286 1.07598 1.08255 1.09121 1.10201 1.12308 1.12806 1.13737 1.17817 1.18402 1.19617 1.23178 1.23776 1.26129 1.27867 1.29187 1.29771 1.30244 1.31414 1.33223 1.34066 1.35355 1.35689 1.36128 1.36634 1.37565 1.38872 1.39881 1.41053 1.41703 1.42398 1.43039 1.43705 1.45608 1.47531 1.48867 1.50991 1.52329 1.54385 1.54949 1.56268 1.58113 1.59784 1.61141 1.62772 1.63740 1.64817 1.66256 1.71120 1.72387 1.74526 1.76840 1.77787 1.78513 1.88165 1.89726 1.94307 2.00886 2.01555 2.02004 2.02605 2.02978 2.05701 2.06997 2.09749 2.13013 2.19523 2.24468 2.26929 2.28289 2.30243 2.33533 2.36000 2.37382 2.40786 2.44598 2.51354 2.58215 2.58712 2.60451 2.60677 2.64440 2.69470 2.70262 2.73554 2.74372 2.76543 2.78021 2.81475 2.83913 2.87347 3.08673 3.09671 3.09927 3.10329 3.11160 3.11423 3.14561 3.15368 3.15795 3.16096 3.17984 3.20085 3.21151 3.28419 3.29207 3.29674 3.29938 3.31418 3.32061 3.34112 3.50594 3.53646 3.65238 3.66655 3.70734 3.72461 3.73827 3.78362 3.80162 3.80818 3.81627 3.83945 3.84414 3.86403 3.87541 3.88545 3.89163 3.90799 3.91394 3.92335 3.92549 3.93954 3.96564 3.97422 4.09748 4.22479 4.24577 4.37102 4.64496 4.66318 4.95094 4.98592 4.99203 4.99824 5.01550 5.09465 5.15759 5.31548 5.36817 5.38861 5.39547 5.40696 5.41438 5.54977 5.64210 5.64905 5.65291 5.66101 5.70066 5.75764 5.76805 6.31006 6.32455 6.35109 6.39611 6.41396 6.45084 6.45776 6.59552 6.64948 14.55438 49.86182 49.87940 49.88968 49.90803 49.92585 49.93600 49.96714 66.82642 66.84664 66.85843 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 -0.775855 0.558183 0.523700 0.314786 -0.681739 0.346583 -0.837096 0.529902 0.319501 0.338210 -0.730668 0.411503 -0.734478 0.435361 0.323840 -0.701487 0.437782 0.307164 -0.753320 0.321155 0.433485 0.993438 -0.454778 -0.457605 -0.467569 -0.00000 -5.16392958e-01 2.05268158e+00 -1.50120618e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3125 5.2174 -3.8157 6.5957 -61.1210 -76.7670 -68.7585 -2.6829 3.4199 11.3403 7.7612 -7.8849 0.1237 -2.6829 3.4199 11.3403 -3.2436 32.7706 6.3998 6.7290 6.9841 -41.3320 -16.5733 -1.9279 1.2890 -25.3157 -1774.8575 -1355.6484 -313.4224 89.8647 35.2269 -78.4370 57.4096 39.0570 28.5936 -456.4935 -416.1585 -267.2045 6.1768 -63.1765 19.0704 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0724166 4.462E-9 1.449E-5 -4.2338994,5.6080617,-1.3741623,-0.5699932,-9.4443415,0.4604583 C01 [X(B1F3H14O7)] 1.2428894 -0.2120485 2.2680487 -0.000009433 -0.000019572 -0.000023170 -0.000019219 -0.000006365 0.000001665 0.000006691 0.000018113 0.000012595 -0.000009900 -0.000000176 0.000008043 0.000012712 0.000013382 -0.000008058 -0.000004213 -0.000003901 0.000014738 -0.000017782 -0.000016626 0.000004446 0.000024775 0.000008845 0.000010882 0.000010823 -0.000005091 0.000001978 -0.000009484 0.000003330 -0.000004379 0.000005326 -0.000020743 -0.000022289 0.000006742 0.000002338 -0.000015098 0.000021226 0.000014845 0.000014278 0.000016016 -0.000016751 -0.000004210 0.000001482 0.000006140 0.000005329 -0.000004884 0.000006333 -0.000018089 -0.000010185 -0.000003256 -0.000015081 0.000006355 0.000004108 0.000006014 0.000016599 -0.000004120 -0.000000429 -0.000010935 0.000004411 -0.000015246 -0.000023556 0.000015634 0.000003629 -0.000010383 0.000060051 0.000015344 0.000001909 -0.000028489 0.000027020 -0.000002923 -0.000021455 -0.000009039 0.000002241 -0.000010985 0.000009128 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:1.212,-.3297,1.3359;.6887,-.9214,1.9912;1.631,-.9202,.6028;1.2469,2.64,-2.2712;-2.682,-1.1005,2.3344;-2.623,-.6012,1.5002;-.3804,1.2739,.0996;.5584,.304,.8841;-3.0594,-.4807,2.9716;-.7417,1.982,.6477;1.6882,2.3304,-1.4701;.9647,1.982,-.9082;-.1316,-1.7397,2.9939;-1.0793,-1.549,2.782;-.0104,-2.6841,2.8315;2.2916,-1.723,-.5039;2.6904,-1.0455,-1.1096;1.6027,-2.1579,-1.0236;3.3215,.2135,-2.0794;4.2102,.4495,-1.7857;2.7608,.9972,-1.8698;-1.3749,.6973,-.7998;-1.7936,1.6311,-1.7748;-.7956,-.4212,-1.4274;-2.5396,.2748,-.0771; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF111 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:1.212,-.3297,1.3359;.6887,-.9214,1.9912;1.631,-.9202,.6028;1.2469,2.64,-2.2712;-2.682,-1.1005,2.3344;-2.623,-.6012,1.5002;-.3804,1.2739,.0996;.5584,.304,.8841;-3.0594,-.4807,2.9716;-.7417,1.982,.6477;1.6882,2.3304,-1.4701;.9647,1.982,-.9082;-.1316,-1.7397,2.9939;-1.0793,-1.549,2.782;-.0104,-2.6841,2.8315;2.2916,-1.723,-.5039;2.6904,-1.0455,-1.1096;1.6027,-2.1579,-1.0236;3.3215,.2135,-2.0794;4.2102,.4495,-1.7857;2.7608,.9972,-1.8698;-1.3749,.6973,-.7998;-1.7936,1.6311,-1.7748;-.7956,-.4212,-1.4274;-2.5396,.2748,-.0771; Optimization 7H2O-BF3/ CONF111 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/CONF111/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 11 13 13 16 16 17 19 19 22 22 22 2 3 8 13 16 11 6 9 14 8 10 22 12 21 14 15 17 18 19 20 21 23 24 25 1.0263 1.0304 1.0164 1.5323 1.5185 0.9656 0.974 0.9657 1.7234 1.5613 0.9656 1.4596 0.9801 1.7572 0.9896 0.9659 0.9924 0.9663 1.7099 0.9652 0.9862 1.4135 1.4073 1.4344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 12 2 2 14 3 3 17 17 17 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 14 14 10 22 22 12 21 21 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.3451 108.3861 107.6099 105.0583 107.4288 111.0505 113.281 118.2904 112.6157 104.6144 109.4754 108.1367 105.6407 110.1764 105.8133 104.9952 108.649 105.3998 110.3207 104.7571 105.335 111.4595 107.9561 111.0492 109.8379 107.5584 108.957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 5 16 11 1 1 1 5 16 11 2 3 8 14 17 21 2 3 8 14 17 21 13 16 7 13 19 19 13 16 7 13 19 19 22 4 5 4 7 1 22 4 5 4 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.7289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.5413 183.2682 175.2469 176.0565 177.5483 182.9757 177.9841 182.4876 178.6775 178.1206 177.8011 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 4 4 12 12 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 13 13 13 13 16 16 16 16 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 22 10 22 14 15 14 15 17 18 17 18 2 15 2 15 23 24 25 23 24 25 17 20 17 20 20 21 20 21 71.1068 -65.1945 -170.837 52.8617 -106.4131 7.6159 10.8092 124.8382 175.0383 62.9459 56.8401 -55.2523 9.4794 -106.8743 -103.9688 139.6775 -158.3582 -37.6478 81.7339 66.3695 -172.9201 -53.5384 -120.2962 123.4667 -7.4054 -123.6426 88.4641 -23.7158 -157.6795 90.1406 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00051 0.00177 0.00250 0.00334 0.00467 0.00535 0.00544 0.00769 0.00905 0.00954 0.01121 0.01194 0.01253 0.01384 0.01426 0.01569 0.01729 0.01869 0.01950 0.02043 0.02121 0.02362 0.02491 0.02591 0.02943 0.03030 0.03224 0.03408 0.03659 0.04667 0.05401 0.05731 0.05993 0.06329 0.06622 0.06938 0.07483 0.07979 0.08761 0.09332 0.10508 0.11186 0.14640 0.16079 0.17548 0.18601 0.21730 0.26639 0.27956 0.34218 0.35298 0.36098 0.38536 0.39678 0.43121 0.43703 0.44861 0.45675 0.47831 0.52151 0.52383 0.52399 0.52540 0.52628 0.52666 0.58309 1.59129 2.48193 Angle between quadratic step and forces= 85.01 degrees. 1 2 3 0.00317693 0.00001106 0.00000000 0.00000373 0.00000030 0.00000030 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 1.93946 1.94710 1.92067 2.89561 2.86953 1.82465 1.84061 1.82496 3.25676 2.95034 1.82464 2.75822 1.85215 3.32072 1.87012 1.82535 1.87541 1.82612 3.23120 1.82400 1.86358 2.67105 2.65944 2.71057 1.90843 1.89170 1.87815 1.83361 1.87499 1.93820 1.97713 2.06456 1.96552 1.82587 1.91071 1.88734 1.84378 1.92294 1.84679 1.83251 1.89628 1.83957 1.92546 1.82836 1.83844 1.94534 1.88419 1.93817 1.91703 1.87725 1.90166 3.11941 3.09868 3.19863 3.05864 3.07277 3.09880 3.19353 3.10641 3.18501 3.11851 3.10879 3.10322 1.24105 -1.13786 -2.98167 0.92261 -1.85726 0.13292 0.18866 2.17884 3.05500 1.09861 0.99205 -0.96433 0.16545 -1.86531 -1.81460 2.43783 -2.76387 -0.65708 1.42653 1.15837 -3.01803 -0.93442 -2.09956 2.15490 -0.12925 -2.15797 1.54399 -0.41392 -2.75203 1.57325 -0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00000 -0.00000 -0.00007 0.00007 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00006 0.00003 0.00000 0.00010 -0.00003 -0.00002 -0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00008 -0.00011 -0.00004 0.00009 0.00002 0.00001 -0.00000 -0.00004 0.00001 0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00016 -0.00014 -0.00075 0.00039 -0.00002 -0.00000 -0.00000 -0.00002 0.00042 0.00000 -0.00017 -0.00006 -0.00150 -0.00001 -0.00002 -0.00000 -0.00003 -0.00015 -0.00002 0.00009 -0.00014 0.00015 0.00007 0.00050 0.00024 0.00019 -0.00008 0.00072 -0.00084 0.00071 0.00043 -0.00008 -0.00002 0.00142 0.00138 -0.00010 0.00058 0.00012 0.00043 0.00007 0.00015 0.00037 -0.00135 0.00004 0.00005 0.00004 0.00014 0.00001 -0.00003 -0.00023 0.00047 -0.00005 -0.00025 -0.00057 -0.00010 0.00011 0.00090 0.00003 0.00062 -0.00137 -0.00092 0.00004 0.00035 -0.00086 0.00100 -0.00021 0.00442 0.00503 0.00536 0.00597 0.00250 0.00212 0.00183 0.00145 -0.00483 -0.00576 -0.00447 -0.00540 -0.00101 -0.00094 -0.00111 -0.00254 -0.00247 -0.00264 0.00270 0.00291 0.00409 0.00429 -0.00414 -0.00349 -0.00377 -0.00312 0.00016 -0.00016 -0.00014 -0.00075 0.00039 -0.00002 -0.00000 -0.00000 -0.00002 0.00042 0.00000 -0.00017 -0.00006 -0.00150 -0.00001 -0.00002 -0.00000 -0.00003 -0.00015 -0.00002 0.00009 -0.00014 0.00015 0.00007 0.00050 0.00024 0.00019 -0.00008 0.00072 -0.00084 0.00071 0.00043 -0.00008 -0.00002 0.00142 0.00138 -0.00010 0.00058 0.00012 0.00043 0.00007 0.00015 0.00037 -0.00135 0.00004 0.00005 0.00004 0.00014 0.00001 -0.00003 -0.00023 0.00047 -0.00005 -0.00025 -0.00057 -0.00010 0.00011 0.00090 0.00003 0.00062 -0.00137 -0.00092 0.00004 0.00035 -0.00086 0.00100 -0.00021 0.00442 0.00503 0.00536 0.00597 0.00250 0.00212 0.00183 0.00145 -0.00483 -0.00576 -0.00447 -0.00540 -0.00101 -0.00094 -0.00111 -0.00254 -0.00247 -0.00264 0.00270 0.00291 0.00409 0.00429 -0.00414 -0.00349 -0.00377 -0.00312 1.93962 1.94694 1.92053 2.89486 2.86992 1.82463 1.84061 1.82495 3.25674 2.95076 1.82465 2.75805 1.85208 3.31922 1.87010 1.82533 1.87540 1.82608 3.23105 1.82399 1.86368 2.67091 2.65959 2.71064 1.90893 1.89194 1.87834 1.83354 1.87570 1.93735 1.97784 2.06498 1.96543 1.82584 1.91212 1.88872 1.84368 1.92352 1.84691 1.83294 1.89635 1.83972 1.92583 1.82701 1.83848 1.94539 1.88423 1.93832 1.91704 1.87722 1.90143 3.11987 3.09863 3.19838 3.05806 3.07267 3.09891 3.19443 3.10644 3.18563 3.11714 3.10787 3.10326 1.24140 -1.13872 -2.98067 0.92240 -1.85284 0.13795 0.19402 2.18480 3.05749 1.10073 0.99388 -0.96288 0.16062 -1.87107 -1.81907 2.43243 -2.76488 -0.65802 1.42542 1.15582 -3.02050 -0.93706 -2.09686 2.15781 -0.12516 -2.15368 1.53985 -0.41741 -2.75580 1.57013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000028 0.011498 0.003180 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.303474e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 780.1840959763 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) -0.0237414538 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.026317 0.000000 1.030359 1.677963 0.000000 4.672421 5.582384 4.591523 0.000000 4.093157 3.392815 4.651074 7.116081 0.000000 3.848081 3.363162 4.359280 6.301156 0.974009 0.000000 2.576053 3.088819 3.018791 3.183508 3.991171 3.241437 0.000000 1.016372 1.656617 1.651756 3.985784 3.817833 3.364525 1.561254 0.000000 4.576368 3.899192 5.272966 7.467924 0.965725 1.539503 4.301668 4.249927 0.000000 3.103923 3.504347 3.748862 3.592696 4.013853 3.307361 0.965560 2.135758 4.103287 0.000000 3.895720 4.853213 3.855712 0.965561 6.733721 6.000221 2.803368 3.305252 7.083087 3.241986 0.000000 3.231253 4.112426 3.339092 1.539638 5.771781 5.034274 1.823733 2.488511 6.108213 2.309170 0.980113 0.000000 2.557776 1.532290 3.081500 6.985921 2.710697 3.119997 4.185826 3.017326 3.187113 4.441579 6.309078 5.502612 0.000000 2.971135 2.035906 3.534054 6.963706 1.723405 2.219093 3.956363 3.117315 2.257958 4.139686 6.386589 5.501143 0.989623 0.000000 3.045330 2.074110 3.282132 7.480891 3.145215 3.596748 4.823519 3.611757 3.764496 5.203450 6.821564 6.058697 0.965931 1.559921 0.000000 2.547906 3.072082 1.518492 4.821794 5.760231 5.424778 4.060202 3.006567 6.500478 4.924794 4.210400 3.956102 4.255257 4.710635 4.165075 0.000000 2.945968 3.692897 2.017560 4.124956 6.381762 5.936390 4.033808 3.215836 7.073609 4.902319 3.539916 3.490584 5.028392 5.441356 5.050900 0.992423 0.000000 3.010378 3.384316 2.044034 4.970193 5.545542 5.162321 4.119688 3.284989 6.364776 5.042627 4.511304 4.190365 4.395813 4.695305 4.211937 0.966339 1.558221 0.000000 4.050887 4.978926 3.367111 3.198216 7.566379 6.986724 4.424559 4.052838 8.167675 5.203296 2.742380 3.170844 6.440304 6.790151 6.604104 2.700478 1.709879 3.113278 0.000000 4.397801 5.342762 3.772685 3.716771 8.177955 7.654585 5.030607 4.525963 8.737486 5.726286 3.161930 3.694821 6.818220 7.268805 6.996475 3.169126 2.236432 3.765398 0.965221 0.000000 3.799529 4.783548 3.326680 2.269716 7.190235 6.549573 3.717832 3.593780 7.713526 4.424383 1.757247 2.262916 6.285904 6.547402 6.582825 3.079768 2.180652 3.465815 0.986166 1.551657 0.000000 3.508338 3.829975 3.690439 3.579526 3.842362 2.921258 1.459586 2.593823 4.295202 2.036320 3.535368 2.671277 4.677319 4.238227 5.146097 4.403291 4.434007 4.131466 4.891648 5.676844 4.282422 0.000000 4.749210 5.182661 4.887735 3.241719 5.013640 4.049293 2.374401 3.789795 5.347012 2.664213 3.564306 2.912366 6.071681 5.602476 6.558877 5.436347 5.264296 5.143555 5.316644 6.118899 4.599250 1.413460 0.000000 3.416900 3.760422 3.203056 3.775516 4.262780 3.455816 2.318929 2.775332 4.947720 3.175556 3.707062 3.023791 4.661318 4.367091 4.886293 3.475443 3.555750 2.988574 4.216493 5.093558 3.854292 1.407314 2.308354 0.000000 4.054245 4.016341 4.391418 4.974565 2.779736 1.806123 2.385732 3.243836 3.183614 2.583089 4.903096 3.985625 4.391801 3.692310 4.859226 5.245426 5.492078 4.896265 6.194066 6.964891 5.641855 1.434372 2.297509 2.312894 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:-.043,1.7095,-.8356;-.9893,2.0668,-.6618;.5643,1.9497,-.0387;2.9671,-1.8633,-.916;-3.7617,.2434,.0454;-3.0765,-.4397,.1578;-.0556,-.8645,-.938;-.0887,.6957,-.8928;-4.2716,-.037,-.7252;-.4759,-1.2325,-1.7256;2.725,-.9974,-1.2682;1.75,-.9569,-1.1766;-2.4291,2.5497,-.4576;-2.9568,1.7374,-.2551;-2.4858,3.104,.3314;1.5252,2.2774,1.0905;2.3706,1.8165,.8501;1.2156,1.8421,1.8958;3.7641,.9704,.3344;4.3092,1.5339,-.2287;3.4221,.2612,-.2594;-.3978,-1.5992,.2759;.1306,-2.9099,.2534;.1266,-.8916,1.3736;-1.8199,-1.7084,.4284; 0.7218578 0.5100937 0.3521148 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 2.10D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072416630296 -860.072416630 1 8.572684675763e+02 -3.600189738570e+03 1.102676347761e+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= 3.56D+01 9.98D-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= 1.73D+00 1.42D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.19D-02 1.92D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.47D-05 9.10D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.40D-07 3.83D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.83D-10 1.47D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.77D-13 3.87D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.96D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.439 -0.652 94.192 1.464 2.900 87.444 90.496 -0.227 88.847 1.551 2.722 83.319 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3713.900S Tue Apr 25 14:48:01 2023 -24.64481 -24.63889 -24.63636 -19.17309 -19.13572 -19.13522 -19.13323 -19.13147 -19.12689 -19.12540 -6.85455 -1.19512 -1.15300 -1.14889 -1.07784 -1.02947 -1.02577 -1.02196 -1.01445 -1.01012 -1.00363 -0.57792 -0.57636 -0.57296 -0.54741 -0.54259 -0.54067 -0.53394 -0.53304 -0.52104 -0.49892 -0.49387 -0.44216 -0.43599 -0.42778 -0.41575 -0.41296 -0.40914 -0.40616 -0.39696 -0.38680 -0.38333 -0.37945 -0.36696 -0.36389 -0.33933 -0.33553 -0.33139 -0.32950 -0.32592 -0.32549 -0.00650 0.01719 0.02342 0.03148 0.05917 0.06469 0.07325 0.09064 0.10021 0.10474 0.12496 0.13040 0.13570 0.13879 0.13996 0.15153 0.15402 0.15530 0.16365 0.17121 0.17323 0.18812 0.19266 0.19479 0.20333 0.20613 0.21135 0.22340 0.22965 0.23241 0.23784 0.24877 0.25140 0.25850 0.26493 0.26910 0.27181 0.27748 0.28254 0.28803 0.29214 0.29693 0.30044 0.30650 0.31354 0.31662 0.33164 0.33885 0.34266 0.34767 0.36098 0.36969 0.38311 0.39096 0.40021 0.41608 0.42871 0.44259 0.46831 0.47160 0.49380 0.50621 0.50926 0.51580 0.52712 0.54588 0.54778 0.55597 0.57445 0.58457 0.59458 0.61317 0.61898 0.63644 0.64338 0.65309 0.67151 0.67867 0.69288 0.75995 0.92916 0.94247 0.95465 0.96065 0.96506 0.97000 0.97567 0.98969 0.99557 1.01341 1.02006 1.03159 1.03519 1.04286 1.07598 1.08255 1.09121 1.10201 1.12308 1.12806 1.13737 1.17817 1.18402 1.19617 1.23178 1.23776 1.26129 1.27867 1.29187 1.29771 1.30244 1.31414 1.33223 1.34066 1.35355 1.35689 1.36128 1.36634 1.37565 1.38872 1.39881 1.41053 1.41703 1.42398 1.43039 1.43705 1.45608 1.47531 1.48867 1.50991 1.52329 1.54385 1.54949 1.56268 1.58113 1.59784 1.61141 1.62772 1.63740 1.64817 1.66256 1.71120 1.72387 1.74526 1.76840 1.77787 1.78513 1.88165 1.89726 1.94307 2.00886 2.01555 2.02004 2.02605 2.02978 2.05701 2.06997 2.09749 2.13013 2.19523 2.24468 2.26929 2.28289 2.30243 2.33533 2.36000 2.37382 2.40786 2.44598 2.51354 2.58215 2.58712 2.60451 2.60677 2.64440 2.69470 2.70262 2.73554 2.74372 2.76543 2.78021 2.81475 2.83913 2.87347 3.08673 3.09671 3.09927 3.10329 3.11160 3.11423 3.14561 3.15368 3.15795 3.16096 3.17984 3.20085 3.21151 3.28419 3.29207 3.29674 3.29938 3.31418 3.32061 3.34112 3.50594 3.53646 3.65238 3.66655 3.70734 3.72461 3.73827 3.78362 3.80162 3.80818 3.81627 3.83945 3.84414 3.86403 3.87541 3.88545 3.89163 3.90799 3.91394 3.92335 3.92549 3.93954 3.96564 3.97422 4.09748 4.22479 4.24577 4.37102 4.64496 4.66318 4.95094 4.98592 4.99203 4.99824 5.01550 5.09465 5.15759 5.31548 5.36817 5.38861 5.39547 5.40696 5.41438 5.54977 5.64210 5.64905 5.65291 5.66101 5.70066 5.75764 5.76805 6.31006 6.32455 6.35109 6.39611 6.41396 6.45084 6.45776 6.59552 6.64948 14.55438 49.86182 49.87940 49.88968 49.90803 49.92585 49.93600 49.96714 66.82642 66.84664 66.85843 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 -0.775855 0.558183 0.523700 0.314786 -0.681739 0.346583 -0.837096 0.529902 0.319501 0.338209 -0.730668 0.411504 -0.734478 0.435361 0.323840 -0.701487 0.437782 0.307164 -0.753320 0.321155 0.433485 0.993439 -0.454778 -0.457605 -0.467569 -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 0.835929 -0.015656 -0.498887 -0.004378 0.024723 0.043460 0.001321 0.993439 -0.454778 -0.457605 -0.467569 -0.00000 -5.16392852e-01 2.05268153e+00 -1.50120601e+00 9.74392423e+01 -6.51683384e-01 9.41917688e+01 1.46374432e+00 2.89973446e+00 8.74435542e+01 -6.8554 -0.0012 -0.0008 0.0010 10.2053 13.1876 27.5183 30.4706 37.7976 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 22.9715 27.0676 36.2582 43.0958 55.0770 65.4289 77.9971 90.2308 102.3140 123.4235 152.2147 166.3645 212.1717 223.5321 235.8253 250.8436 257.0825 263.2463 281.9326 306.9092 315.3747 320.5696 344.7441 365.0801 387.5172 404.8951 420.0214 437.7126 468.9187 496.2435 502.0832 509.8385 519.7444 567.0312 578.6658 670.0395 745.2331 756.7093 784.0167 851.0768 899.7817 921.0104 928.5496 976.5272 993.5709 1008.0010 1148.0088 1306.6360 1605.3757 1608.8675 1623.7580 1626.8962 1632.0283 1719.7322 1738.8484 2491.2608 2621.8214 2847.1934 3244.5185 3304.2996 3370.8664 3505.8889 3640.9697 3815.2746 3816.5528 3817.8739 3823.8967 3828.5537 3829.9212 6.0216 5.6369 8.0915 7.7034 6.0054 7.3253 6.1021 6.7751 7.6278 6.0903 6.9148 6.9038 5.9016 6.4776 5.7098 4.9837 1.0787 1.0988 1.1373 5.0106 4.3890 2.6591 1.1486 6.0797 1.1624 1.0895 1.5297 1.1521 1.2499 2.9018 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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:1.212,-.3297,1.3359;.6887,-.9214,1.9912;1.631,-.9202,.6028;1.2469,2.64,-2.2712;-2.682,-1.1005,2.3344;-2.623,-.6012,1.5002;-.3804,1.2739,.0996;.5584,.304,.8841;-3.0594,-.4807,2.9716;-.7417,1.982,.6477;1.6882,2.3304,-1.4701;.9647,1.982,-.9082;-.1316,-1.7397,2.9939;-1.0793,-1.549,2.782;-.0104,-2.6841,2.8315;2.2916,-1.723,-.5039;2.6904,-1.0455,-1.1096;1.6027,-2.1579,-1.0236;3.3215,.2135,-2.0794;4.2102,.4495,-1.7857;2.7608,.9972,-1.8698;-1.3749,.6973,-.7998;-1.7936,1.6311,-1.7748;-.7956,-.4212,-1.4274;-2.5396,.2748,-.0771; 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:1.212,-.3297,1.3359;.6887,-.9214,1.9912;1.631,-.9202,.6028;1.2469,2.64,-2.2712;-2.682,-1.1005,2.3344;-2.623,-.6012,1.5002;-.3804,1.2739,.0996;.5584,.304,.8841;-3.0594,-.4807,2.9716;-.7417,1.982,.6477;1.6882,2.3304,-1.4701;.9647,1.982,-.9082;-.1316,-1.7397,2.9939;-1.0793,-1.549,2.782;-.0104,-2.6841,2.8315;2.2916,-1.723,-.5039;2.6904,-1.0455,-1.1096;1.6027,-2.1579,-1.0236;3.3215,.2135,-2.0794;4.2102,.4495,-1.7857;2.7608,.9972,-1.8698;-1.3749,.6973,-.7998;-1.7936,1.6311,-1.7748;-.7956,-.4212,-1.4274;-2.5396,.2748,-.0771; 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/ CONF111 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 51 780.1840959763 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) -0.0237414538 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026317 0.000000 1.030359 1.677963 0.000000 4.672421 5.582384 4.591523 0.000000 4.093157 3.392815 4.651074 7.116081 0.000000 3.848081 3.363162 4.359280 6.301156 0.974009 0.000000 2.576053 3.088819 3.018791 3.183508 3.991171 3.241437 0.000000 1.016372 1.656617 1.651756 3.985784 3.817833 3.364525 1.561254 0.000000 4.576368 3.899192 5.272966 7.467924 0.965725 1.539503 4.301668 4.249927 0.000000 3.103923 3.504347 3.748862 3.592696 4.013853 3.307361 0.965560 2.135758 4.103287 0.000000 3.895720 4.853213 3.855712 0.965561 6.733721 6.000221 2.803368 3.305252 7.083087 3.241986 0.000000 3.231253 4.112426 3.339092 1.539638 5.771781 5.034274 1.823733 2.488511 6.108213 2.309170 0.980113 0.000000 2.557776 1.532290 3.081500 6.985921 2.710697 3.119997 4.185826 3.017326 3.187113 4.441579 6.309078 5.502612 0.000000 2.971135 2.035906 3.534054 6.963706 1.723405 2.219093 3.956363 3.117315 2.257958 4.139686 6.386589 5.501143 0.989623 0.000000 3.045330 2.074110 3.282132 7.480891 3.145215 3.596748 4.823519 3.611757 3.764496 5.203450 6.821564 6.058697 0.965931 1.559921 0.000000 2.547906 3.072082 1.518492 4.821794 5.760231 5.424778 4.060202 3.006567 6.500478 4.924794 4.210400 3.956102 4.255257 4.710635 4.165075 0.000000 2.945968 3.692897 2.017560 4.124956 6.381762 5.936390 4.033808 3.215836 7.073609 4.902319 3.539916 3.490584 5.028392 5.441356 5.050900 0.992423 0.000000 3.010378 3.384316 2.044034 4.970193 5.545542 5.162321 4.119688 3.284989 6.364776 5.042627 4.511304 4.190365 4.395813 4.695305 4.211937 0.966339 1.558221 0.000000 4.050887 4.978926 3.367111 3.198216 7.566379 6.986724 4.424559 4.052838 8.167675 5.203296 2.742380 3.170844 6.440304 6.790151 6.604104 2.700478 1.709879 3.113278 0.000000 4.397801 5.342762 3.772685 3.716771 8.177955 7.654585 5.030607 4.525963 8.737486 5.726286 3.161930 3.694821 6.818220 7.268805 6.996475 3.169126 2.236432 3.765398 0.965221 0.000000 3.799529 4.783548 3.326680 2.269716 7.190235 6.549573 3.717832 3.593780 7.713526 4.424383 1.757247 2.262916 6.285904 6.547402 6.582825 3.079768 2.180652 3.465815 0.986166 1.551657 0.000000 3.508338 3.829975 3.690439 3.579526 3.842362 2.921258 1.459586 2.593823 4.295202 2.036320 3.535368 2.671277 4.677319 4.238227 5.146097 4.403291 4.434007 4.131466 4.891648 5.676844 4.282422 0.000000 4.749210 5.182661 4.887735 3.241719 5.013640 4.049293 2.374401 3.789795 5.347012 2.664213 3.564306 2.912366 6.071681 5.602476 6.558877 5.436347 5.264296 5.143555 5.316644 6.118899 4.599250 1.413460 0.000000 3.416900 3.760422 3.203056 3.775516 4.262780 3.455816 2.318929 2.775332 4.947720 3.175556 3.707062 3.023791 4.661318 4.367091 4.886293 3.475443 3.555750 2.988574 4.216493 5.093558 3.854292 1.407314 2.308354 0.000000 4.054245 4.016341 4.391418 4.974565 2.779736 1.806123 2.385732 3.243836 3.183614 2.583089 4.903096 3.985625 4.391801 3.692310 4.859226 5.245426 5.492078 4.896265 6.194066 6.964891 5.641855 1.434372 2.297509 2.312894 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:-.043,1.7095,-.8356;-.9893,2.0668,-.6618;.5643,1.9497,-.0387;2.9671,-1.8633,-.916;-3.7617,.2434,.0454;-3.0765,-.4397,.1578;-.0556,-.8645,-.938;-.0887,.6957,-.8928;-4.2716,-.037,-.7252;-.4759,-1.2325,-1.7256;2.725,-.9974,-1.2682;1.75,-.9569,-1.1766;-2.4291,2.5497,-.4576;-2.9568,1.7374,-.2551;-2.4858,3.104,.3314;1.5252,2.2774,1.0905;2.3706,1.8165,.8501;1.2156,1.8421,1.8958;3.7641,.9704,.3344;4.3092,1.5339,-.2287;3.4221,.2612,-.2594;-.3978,-1.5992,.2759;.1306,-2.9099,.2534;.1266,-.8916,1.3736;-1.8199,-1.7084,.4284; 0.7218578 0.5100937 0.3521148 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 2.10D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072416630306 -860.072416630 1 8.572684673297e+02 -3.600189735379e+03 1.102676344817e+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. PT63.100S Tue Apr 25 14:48:10 2023 -24.64481 -24.63889 -24.63636 -19.17309 -19.13572 -19.13522 -19.13323 -19.13147 -19.12689 -19.12540 -6.85455 -1.19512 -1.15300 -1.14889 -1.07784 -1.02947 -1.02577 -1.02196 -1.01445 -1.01012 -1.00363 -0.57792 -0.57636 -0.57296 -0.54741 -0.54259 -0.54067 -0.53394 -0.53304 -0.52104 -0.49892 -0.49387 -0.44216 -0.43599 -0.42778 -0.41575 -0.41296 -0.40914 -0.40616 -0.39696 -0.38680 -0.38333 -0.37945 -0.36696 -0.36389 -0.33933 -0.33553 -0.33139 -0.32950 -0.32592 -0.32549 -0.00650 0.01719 0.02342 0.03148 0.05917 0.06469 0.07325 0.09064 0.10021 0.10474 0.12496 0.13040 0.13570 0.13879 0.13996 0.15153 0.15402 0.15530 0.16365 0.17121 0.17323 0.18812 0.19266 0.19479 0.20333 0.20613 0.21135 0.22340 0.22965 0.23241 0.23784 0.24877 0.25140 0.25850 0.26493 0.26910 0.27181 0.27748 0.28254 0.28803 0.29214 0.29693 0.30044 0.30650 0.31354 0.31662 0.33164 0.33885 0.34266 0.34767 0.36098 0.36969 0.38311 0.39096 0.40021 0.41608 0.42871 0.44259 0.46831 0.47160 0.49380 0.50621 0.50926 0.51580 0.52712 0.54588 0.54778 0.55597 0.57445 0.58457 0.59458 0.61317 0.61898 0.63644 0.64338 0.65309 0.67151 0.67867 0.69288 0.75995 0.92916 0.94247 0.95465 0.96065 0.96506 0.97000 0.97567 0.98969 0.99557 1.01341 1.02006 1.03159 1.03519 1.04286 1.07598 1.08255 1.09121 1.10201 1.12308 1.12806 1.13737 1.17817 1.18402 1.19617 1.23178 1.23776 1.26129 1.27867 1.29187 1.29771 1.30244 1.31414 1.33223 1.34066 1.35355 1.35689 1.36128 1.36634 1.37565 1.38872 1.39881 1.41053 1.41703 1.42398 1.43039 1.43705 1.45608 1.47531 1.48867 1.50991 1.52329 1.54385 1.54949 1.56268 1.58113 1.59784 1.61141 1.62772 1.63740 1.64817 1.66256 1.71120 1.72387 1.74526 1.76840 1.77787 1.78513 1.88165 1.89726 1.94307 2.00886 2.01555 2.02004 2.02605 2.02978 2.05701 2.06997 2.09749 2.13013 2.19523 2.24468 2.26929 2.28289 2.30243 2.33533 2.36000 2.37382 2.40786 2.44598 2.51354 2.58215 2.58712 2.60451 2.60677 2.64440 2.69470 2.70262 2.73554 2.74372 2.76543 2.78021 2.81475 2.83913 2.87347 3.08673 3.09671 3.09927 3.10329 3.11160 3.11423 3.14561 3.15368 3.15795 3.16096 3.17984 3.20085 3.21151 3.28419 3.29207 3.29674 3.29938 3.31418 3.32061 3.34112 3.50594 3.53646 3.65238 3.66655 3.70734 3.72461 3.73827 3.78362 3.80162 3.80818 3.81627 3.83945 3.84414 3.86403 3.87541 3.88545 3.89163 3.90799 3.91394 3.92335 3.92549 3.93954 3.96564 3.97422 4.09748 4.22479 4.24577 4.37102 4.64496 4.66318 4.95094 4.98592 4.99203 4.99824 5.01550 5.09465 5.15759 5.31548 5.36817 5.38861 5.39547 5.40696 5.41438 5.54977 5.64210 5.64905 5.65291 5.66101 5.70066 5.75764 5.76805 6.31006 6.32455 6.35109 6.39611 6.41396 6.45084 6.45776 6.59552 6.64948 14.55438 49.86182 49.87940 49.88968 49.90803 49.92585 49.93600 49.96714 66.82642 66.84664 66.85843 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 -0.775855 0.558183 0.523700 0.314786 -0.681739 0.346583 -0.837097 0.529902 0.319501 0.338210 -0.730668 0.411503 -0.734478 0.435361 0.323840 -0.701487 0.437782 0.307164 -0.753320 0.321155 0.433485 0.993439 -0.454778 -0.457605 -0.467569 -0.00000 -1.3125 5.2174 -3.8157 6.5957 -61.1210 -76.7671 -68.7585 -2.6829 3.4199 11.3403 7.7612 -7.8849 0.1237 -2.6829 3.4199 11.3403 -3.2436 32.7706 6.3998 6.7290 6.9841 -41.3320 -16.5733 -1.9279 1.2890 -25.3157 -1774.8575 -1355.6484 -313.4224 89.8647 35.2269 -78.4370 57.4096 39.0570 28.5936 -456.4935 -416.1585 -267.2045 6.1768 -63.1765 19.0703 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF111water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0724166 RMSD=1.483e-09 Dipole=1.2428893,-0.2120485,2.2680485 Quadrupole=-4.2338986,5.6080619,-1.3741633,-0.5699924,-9.4443416,0.4604581 PG=C01 [X(B1F3H14O7)] 0 1.2120052471 -0.3297073473 1.3359441192 0 0.6887078806 -0.9213786306 1.991239849 0 1.6310027039 -0.9201705846 0.6028451158 0 1.246936165 2.6399595893 -2.2711847311 0 -2.6819507885 -1.1004529396 2.334439163 0 -2.6229715576 -0.6011750783 1.5002113889 0 -0.3804064579 1.2739194465 0.0995567547 0 0.5583849675 0.3040371551 0.8841022711 0 -3.0593972076 -0.4806586671 2.9716319736 0 -0.741672573 1.9819610657 0.647708528 0 1.6881676691 2.3304173258 -1.4700569108 0 0.9646548157 1.9819652324 -0.9081560092 0 -0.1315919995 -1.7396866736 2.9939322623 0 -1.0792608301 -1.5490486348 2.7819549955 0 -0.0103672569 -2.6841107269 2.8314799595 0 2.2916276893 -1.7229608514 -0.5039154774 0 2.6904278382 -1.045460424 -1.1096007986 0 1.6027352775 -2.1579248186 -1.0235742826 0 3.3215266628 0.2134643258 -2.0793994411 0 4.2101541076 0.4495226049 -1.7856835199 0 2.7607942595 0.9971661278 -1.8698444131 0 -1.3749322795 0.6973211261 -0.7998004912 0 -1.7935598168 1.6311402043 -1.7747881359 0 -0.7956306578 -0.4211704534 -1.427430588 0 -2.5396444626 0.2748126606 -0.0770595114 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:1.212,-.3297,1.3359;.6887,-.9214,1.9912;1.631,-.9202,.6028;1.2469,2.64,-2.2712;-2.682,-1.1005,2.3344;-2.623,-.6012,1.5002;-.3804,1.2739,.0996;.5584,.304,.8841;-3.0594,-.4807,2.9716;-.7417,1.982,.6477;1.6882,2.3304,-1.4701;.9647,1.982,-.9082;-.1316,-1.7397,2.9939;-1.0793,-1.549,2.782;-.0104,-2.6841,2.8315;2.2916,-1.723,-.5039;2.6904,-1.0455,-1.1096;1.6027,-2.1579,-1.0236;3.3215,.2135,-2.0794;4.2102,.4495,-1.7857;2.7608,.9972,-1.8698;-1.3749,.6973,-.7998;-1.7936,1.6311,-1.7748;-.7956,-.4212,-1.4274;-2.5396,.2748,-.0771; 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/ CONF111 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 51 780.1840959763 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) -0.0237414538 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026317 0.000000 1.030359 1.677963 0.000000 4.672421 5.582384 4.591523 0.000000 4.093157 3.392815 4.651074 7.116081 0.000000 3.848081 3.363162 4.359280 6.301156 0.974009 0.000000 2.576053 3.088819 3.018791 3.183508 3.991171 3.241437 0.000000 1.016372 1.656617 1.651756 3.985784 3.817833 3.364525 1.561254 0.000000 4.576368 3.899192 5.272966 7.467924 0.965725 1.539503 4.301668 4.249927 0.000000 3.103923 3.504347 3.748862 3.592696 4.013853 3.307361 0.965560 2.135758 4.103287 0.000000 3.895720 4.853213 3.855712 0.965561 6.733721 6.000221 2.803368 3.305252 7.083087 3.241986 0.000000 3.231253 4.112426 3.339092 1.539638 5.771781 5.034274 1.823733 2.488511 6.108213 2.309170 0.980113 0.000000 2.557776 1.532290 3.081500 6.985921 2.710697 3.119997 4.185826 3.017326 3.187113 4.441579 6.309078 5.502612 0.000000 2.971135 2.035906 3.534054 6.963706 1.723405 2.219093 3.956363 3.117315 2.257958 4.139686 6.386589 5.501143 0.989623 0.000000 3.045330 2.074110 3.282132 7.480891 3.145215 3.596748 4.823519 3.611757 3.764496 5.203450 6.821564 6.058697 0.965931 1.559921 0.000000 2.547906 3.072082 1.518492 4.821794 5.760231 5.424778 4.060202 3.006567 6.500478 4.924794 4.210400 3.956102 4.255257 4.710635 4.165075 0.000000 2.945968 3.692897 2.017560 4.124956 6.381762 5.936390 4.033808 3.215836 7.073609 4.902319 3.539916 3.490584 5.028392 5.441356 5.050900 0.992423 0.000000 3.010378 3.384316 2.044034 4.970193 5.545542 5.162321 4.119688 3.284989 6.364776 5.042627 4.511304 4.190365 4.395813 4.695305 4.211937 0.966339 1.558221 0.000000 4.050887 4.978926 3.367111 3.198216 7.566379 6.986724 4.424559 4.052838 8.167675 5.203296 2.742380 3.170844 6.440304 6.790151 6.604104 2.700478 1.709879 3.113278 0.000000 4.397801 5.342762 3.772685 3.716771 8.177955 7.654585 5.030607 4.525963 8.737486 5.726286 3.161930 3.694821 6.818220 7.268805 6.996475 3.169126 2.236432 3.765398 0.965221 0.000000 3.799529 4.783548 3.326680 2.269716 7.190235 6.549573 3.717832 3.593780 7.713526 4.424383 1.757247 2.262916 6.285904 6.547402 6.582825 3.079768 2.180652 3.465815 0.986166 1.551657 0.000000 3.508338 3.829975 3.690439 3.579526 3.842362 2.921258 1.459586 2.593823 4.295202 2.036320 3.535368 2.671277 4.677319 4.238227 5.146097 4.403291 4.434007 4.131466 4.891648 5.676844 4.282422 0.000000 4.749210 5.182661 4.887735 3.241719 5.013640 4.049293 2.374401 3.789795 5.347012 2.664213 3.564306 2.912366 6.071681 5.602476 6.558877 5.436347 5.264296 5.143555 5.316644 6.118899 4.599250 1.413460 0.000000 3.416900 3.760422 3.203056 3.775516 4.262780 3.455816 2.318929 2.775332 4.947720 3.175556 3.707062 3.023791 4.661318 4.367091 4.886293 3.475443 3.555750 2.988574 4.216493 5.093558 3.854292 1.407314 2.308354 0.000000 4.054245 4.016341 4.391418 4.974565 2.779736 1.806123 2.385732 3.243836 3.183614 2.583089 4.903096 3.985625 4.391801 3.692310 4.859226 5.245426 5.492078 4.896265 6.194066 6.964891 5.641855 1.434372 2.297509 2.312894 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:-.043,1.7095,-.8356;-.9893,2.0668,-.6618;.5643,1.9497,-.0387;2.9671,-1.8633,-.916;-3.7617,.2434,.0454;-3.0765,-.4397,.1578;-.0556,-.8645,-.938;-.0887,.6957,-.8928;-4.2716,-.037,-.7252;-.4759,-1.2325,-1.7256;2.725,-.9974,-1.2682;1.75,-.9569,-1.1766;-2.4291,2.5497,-.4576;-2.9568,1.7374,-.2551;-2.4858,3.104,.3314;1.5252,2.2774,1.0905;2.3706,1.8165,.8501;1.2156,1.8421,1.8958;3.7641,.9704,.3344;4.3092,1.5339,-.2287;3.4221,.2612,-.2594;-.3978,-1.5992,.2759;.1306,-2.9099,.2534;.1266,-.8916,1.3736;-1.8199,-1.7084,.4284; 0.7218578 0.5100937 0.3521148 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 2.10D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072416630306 -860.072416630 1 8.572684673297e+02 -3.600189735379e+03 1.102676344817e+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 7.8122 158.71 0.0297 0.000 49 52 0.14620 50 52 0.51679 50 53 0.16085 51 52 -0.39631 -859.785322357 2 Singlet-A 7.8821 157.30 0.0347 0.000 49 52 0.57222 50 52 -0.27972 50 53 -0.14992 51 52 -0.20403 3 Singlet-A 7.9375 156.20 0.0790 0.000 49 52 0.33298 50 52 0.29138 51 52 0.47915 51 53 0.18912 51 54 0.11931 4 Singlet-A 7.9925 155.13 0.0529 0.000 48 52 0.63214 48 53 -0.26593 5 Singlet-A 8.1640 151.87 0.0933 0.000 46 53 -0.12048 47 52 0.65696 47 54 0.16156 6 Singlet-A 8.2579 150.14 0.0229 0.000 46 52 0.65354 46 54 0.15501 47 53 -0.15354 7 Singlet-A 8.6246 143.76 0.0185 0.000 50 52 -0.19734 50 53 0.55261 51 52 0.11459 51 53 -0.33381 8 Singlet-A 8.6537 143.27 0.0180 0.000 50 52 -0.15562 50 53 0.30348 51 52 -0.21646 51 53 0.49252 51 54 0.19788 51 56 -0.12366 9 Singlet-A 8.7180 142.22 0.0049 0.000 49 53 0.64409 49 54 0.13995 50 54 0.14356 10 Singlet-A 8.7636 141.48 0.0358 0.000 48 52 0.27046 48 53 0.60597 48 57 -0.10890 11 Singlet-A 8.8012 140.87 0.0103 0.000 48 53 0.14062 48 54 -0.10375 49 53 -0.19458 49 54 0.40284 49 55 0.11243 50 54 0.25968 51 54 -0.38683 12 Singlet-A 8.8435 140.20 0.0508 0.000 45 52 0.61789 47 53 -0.11502 49 54 -0.17405 50 54 0.15806 13 Singlet-A 8.8703 139.77 0.0066 0.000 45 52 -0.11423 49 53 -0.11037 50 54 0.47440 51 53 -0.22823 51 54 0.38044 14 Singlet-A 8.8858 139.53 0.0102 0.000 45 52 0.17991 48 54 -0.10124 49 54 0.43722 50 54 -0.33215 51 54 0.32641 15 Singlet-A 8.9351 138.76 0.0135 0.000 44 52 0.10316 45 52 0.18732 46 52 0.17661 46 53 0.15210 47 52 0.14610 47 53 0.55096 47 54 -0.14087 47 56 -0.10355 48 54 0.12212 16 Singlet-A 8.9453 138.60 0.0036 0.000 44 52 0.67905 17 Singlet-A 8.9984 137.78 0.0172 0.000 46 53 -0.37156 46 54 -0.17016 47 52 -0.16775 47 53 0.23556 47 54 0.40879 51 55 -0.11246 18 Singlet-A 9.0236 137.40 0.0121 0.000 46 53 0.11397 48 55 -0.13105 49 54 -0.18595 49 55 0.46650 50 55 0.27992 51 55 -0.31765 19 Singlet-A 9.0254 137.37 0.0063 0.000 47 53 -0.13565 47 54 0.12089 48 54 0.64869 48 56 0.10077 49 54 0.14176 20 Singlet-A 9.0987 136.27 0.0046 0.000 46 53 0.50109 46 54 -0.24946 47 54 0.35639 48 54 -0.10347 PT2847.400S Tue Apr 25 14:54:08 2023 -24.64481 -24.63889 -24.63636 -19.17309 -19.13572 -19.13522 -19.13323 -19.13147 -19.12689 -19.12540 -6.85455 -1.19512 -1.15300 -1.14889 -1.07784 -1.02947 -1.02577 -1.02196 -1.01445 -1.01012 -1.00363 -0.57792 -0.57636 -0.57296 -0.54741 -0.54259 -0.54067 -0.53394 -0.53304 -0.52104 -0.49892 -0.49387 -0.44216 -0.43599 -0.42778 -0.41575 -0.41296 -0.40914 -0.40616 -0.39696 -0.38680 -0.38333 -0.37945 -0.36696 -0.36389 -0.33933 -0.33553 -0.33139 -0.32950 -0.32592 -0.32549 -0.00650 0.01719 0.02342 0.03148 0.05917 0.06469 0.07325 0.09064 0.10021 0.10474 0.12496 0.13040 0.13570 0.13879 0.13996 0.15153 0.15402 0.15530 0.16365 0.17121 0.17323 0.18812 0.19266 0.19479 0.20333 0.20613 0.21135 0.22340 0.22965 0.23241 0.23784 0.24877 0.25140 0.25850 0.26493 0.26910 0.27181 0.27748 0.28254 0.28803 0.29214 0.29693 0.30044 0.30650 0.31354 0.31662 0.33164 0.33885 0.34266 0.34767 0.36098 0.36969 0.38311 0.39096 0.40021 0.41608 0.42871 0.44259 0.46831 0.47160 0.49380 0.50621 0.50926 0.51580 0.52712 0.54588 0.54778 0.55597 0.57445 0.58457 0.59458 0.61317 0.61898 0.63644 0.64338 0.65309 0.67151 0.67867 0.69288 0.75995 0.92916 0.94247 0.95465 0.96065 0.96506 0.97000 0.97567 0.98969 0.99557 1.01341 1.02006 1.03159 1.03519 1.04286 1.07598 1.08255 1.09121 1.10201 1.12308 1.12806 1.13737 1.17817 1.18402 1.19617 1.23178 1.23776 1.26129 1.27867 1.29187 1.29771 1.30244 1.31414 1.33223 1.34066 1.35355 1.35689 1.36128 1.36634 1.37565 1.38872 1.39881 1.41053 1.41703 1.42398 1.43039 1.43705 1.45608 1.47531 1.48867 1.50991 1.52329 1.54385 1.54949 1.56268 1.58113 1.59784 1.61141 1.62772 1.63740 1.64817 1.66256 1.71120 1.72387 1.74526 1.76840 1.77787 1.78513 1.88165 1.89726 1.94307 2.00886 2.01555 2.02004 2.02605 2.02978 2.05701 2.06997 2.09749 2.13013 2.19523 2.24468 2.26929 2.28289 2.30243 2.33533 2.36000 2.37382 2.40786 2.44598 2.51354 2.58215 2.58712 2.60451 2.60677 2.64440 2.69470 2.70262 2.73554 2.74372 2.76543 2.78021 2.81475 2.83913 2.87347 3.08673 3.09671 3.09927 3.10329 3.11160 3.11423 3.14561 3.15368 3.15795 3.16096 3.17984 3.20085 3.21151 3.28419 3.29207 3.29674 3.29938 3.31418 3.32061 3.34112 3.50594 3.53646 3.65238 3.66655 3.70734 3.72461 3.73827 3.78362 3.80162 3.80818 3.81627 3.83945 3.84414 3.86403 3.87541 3.88545 3.89163 3.90799 3.91394 3.92335 3.92549 3.93954 3.96564 3.97422 4.09748 4.22479 4.24577 4.37102 4.64496 4.66318 4.95094 4.98592 4.99203 4.99824 5.01550 5.09465 5.15759 5.31548 5.36817 5.38861 5.39547 5.40696 5.41438 5.54977 5.64210 5.64905 5.65291 5.66101 5.70066 5.75764 5.76805 6.31006 6.32455 6.35109 6.39611 6.41396 6.45084 6.45776 6.59552 6.64948 14.55438 49.86182 49.87940 49.88968 49.90803 49.92585 49.93600 49.96714 66.82642 66.84664 66.85843 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 -0.775855 0.558183 0.523700 0.314786 -0.681739 0.346583 -0.837097 0.529902 0.319501 0.338210 -0.730668 0.411503 -0.734478 0.435361 0.323840 -0.701487 0.437782 0.307164 -0.753320 0.321155 0.433485 0.993439 -0.454778 -0.457605 -0.467569 -0.00000 -1.3125 5.2174 -3.8157 6.5957 -61.1210 -76.7671 -68.7585 -2.6829 3.4199 11.3403 7.7612 -7.8849 0.1237 -2.6829 3.4199 11.3403 -3.2436 32.7706 6.3998 6.7290 6.9841 -41.3320 -16.5733 -1.9279 1.2890 -25.3157 -1774.8575 -1355.6484 -313.4224 89.8647 35.2269 -78.4370 57.4096 39.0570 28.5936 -456.4935 -416.1585 -267.2045 6.1768 -63.1765 19.0703 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0724166 RMSD=1.483e-09 PG=C01 [X(B1F3H14O7)] 0 1.2120052471 -0.3297073473 1.3359441192 0 0.6887078806 -0.9213786306 1.991239849 0 1.6310027039 -0.9201705846 0.6028451158 0 1.246936165 2.6399595893 -2.2711847311 0 -2.6819507885 -1.1004529396 2.334439163 0 -2.6229715576 -0.6011750783 1.5002113889 0 -0.3804064579 1.2739194465 0.0995567547 0 0.5583849675 0.3040371551 0.8841022711 0 -3.0593972076 -0.4806586671 2.9716319736 0 -0.741672573 1.9819610657 0.647708528 0 1.6881676691 2.3304173258 -1.4700569108 0 0.9646548157 1.9819652324 -0.9081560092 0 -0.1315919995 -1.7396866736 2.9939322623 0 -1.0792608301 -1.5490486348 2.7819549955 0 -0.0103672569 -2.6841107269 2.8314799595 0 2.2916276893 -1.7229608514 -0.5039154774 0 2.6904278382 -1.045460424 -1.1096007986 0 1.6027352775 -2.1579248186 -1.0235742826 0 3.3215266628 0.2134643258 -2.0793994411 0 4.2101541076 0.4495226049 -1.7856835199 0 2.7607942595 0.9971661278 -1.8698444131 0 -1.3749322795 0.6973211261 -0.7998004912 0 -1.7935598168 1.6311402043 -1.7747881359 0 -0.7956306578 -0.4211704534 -1.427430588 0 -2.5396444626 0.2748126606 -0.0770595114 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:1.212,-.3297,1.3359;.6887,-.9214,1.9912;1.631,-.9202,.6028;1.2469,2.64,-2.2712;-2.682,-1.1005,2.3344;-2.623,-.6012,1.5002;-.3804,1.2739,.0996;.5584,.304,.8841;-3.0594,-.4807,2.9716;-.7417,1.982,.6477;1.6882,2.3304,-1.4701;.9647,1.982,-.9082;-.1316,-1.7397,2.9939;-1.0793,-1.549,2.782;-.0104,-2.6841,2.8315;2.2916,-1.723,-.5039;2.6904,-1.0455,-1.1096;1.6027,-2.1579,-1.0236;3.3215,.2135,-2.0794;4.2102,.4495,-1.7857;2.7608,.9972,-1.8698;-1.3749,.6973,-.7998;-1.7936,1.6311,-1.7748;-.7956,-.4212,-1.4274;-2.5396,.2748,-.0771; 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/ CONF111 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 51 780.1840959763 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) -0.0237414538 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026317 0.000000 1.030359 1.677963 0.000000 4.672421 5.582384 4.591523 0.000000 4.093157 3.392815 4.651074 7.116081 0.000000 3.848081 3.363162 4.359280 6.301156 0.974009 0.000000 2.576053 3.088819 3.018791 3.183508 3.991171 3.241437 0.000000 1.016372 1.656617 1.651756 3.985784 3.817833 3.364525 1.561254 0.000000 4.576368 3.899192 5.272966 7.467924 0.965725 1.539503 4.301668 4.249927 0.000000 3.103923 3.504347 3.748862 3.592696 4.013853 3.307361 0.965560 2.135758 4.103287 0.000000 3.895720 4.853213 3.855712 0.965561 6.733721 6.000221 2.803368 3.305252 7.083087 3.241986 0.000000 3.231253 4.112426 3.339092 1.539638 5.771781 5.034274 1.823733 2.488511 6.108213 2.309170 0.980113 0.000000 2.557776 1.532290 3.081500 6.985921 2.710697 3.119997 4.185826 3.017326 3.187113 4.441579 6.309078 5.502612 0.000000 2.971135 2.035906 3.534054 6.963706 1.723405 2.219093 3.956363 3.117315 2.257958 4.139686 6.386589 5.501143 0.989623 0.000000 3.045330 2.074110 3.282132 7.480891 3.145215 3.596748 4.823519 3.611757 3.764496 5.203450 6.821564 6.058697 0.965931 1.559921 0.000000 2.547906 3.072082 1.518492 4.821794 5.760231 5.424778 4.060202 3.006567 6.500478 4.924794 4.210400 3.956102 4.255257 4.710635 4.165075 0.000000 2.945968 3.692897 2.017560 4.124956 6.381762 5.936390 4.033808 3.215836 7.073609 4.902319 3.539916 3.490584 5.028392 5.441356 5.050900 0.992423 0.000000 3.010378 3.384316 2.044034 4.970193 5.545542 5.162321 4.119688 3.284989 6.364776 5.042627 4.511304 4.190365 4.395813 4.695305 4.211937 0.966339 1.558221 0.000000 4.050887 4.978926 3.367111 3.198216 7.566379 6.986724 4.424559 4.052838 8.167675 5.203296 2.742380 3.170844 6.440304 6.790151 6.604104 2.700478 1.709879 3.113278 0.000000 4.397801 5.342762 3.772685 3.716771 8.177955 7.654585 5.030607 4.525963 8.737486 5.726286 3.161930 3.694821 6.818220 7.268805 6.996475 3.169126 2.236432 3.765398 0.965221 0.000000 3.799529 4.783548 3.326680 2.269716 7.190235 6.549573 3.717832 3.593780 7.713526 4.424383 1.757247 2.262916 6.285904 6.547402 6.582825 3.079768 2.180652 3.465815 0.986166 1.551657 0.000000 3.508338 3.829975 3.690439 3.579526 3.842362 2.921258 1.459586 2.593823 4.295202 2.036320 3.535368 2.671277 4.677319 4.238227 5.146097 4.403291 4.434007 4.131466 4.891648 5.676844 4.282422 0.000000 4.749210 5.182661 4.887735 3.241719 5.013640 4.049293 2.374401 3.789795 5.347012 2.664213 3.564306 2.912366 6.071681 5.602476 6.558877 5.436347 5.264296 5.143555 5.316644 6.118899 4.599250 1.413460 0.000000 3.416900 3.760422 3.203056 3.775516 4.262780 3.455816 2.318929 2.775332 4.947720 3.175556 3.707062 3.023791 4.661318 4.367091 4.886293 3.475443 3.555750 2.988574 4.216493 5.093558 3.854292 1.407314 2.308354 0.000000 4.054245 4.016341 4.391418 4.974565 2.779736 1.806123 2.385732 3.243836 3.183614 2.583089 4.903096 3.985625 4.391801 3.692310 4.859226 5.245426 5.492078 4.896265 6.194066 6.964891 5.641855 1.434372 2.297509 2.312894 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:-.043,1.7095,-.8356;-.9893,2.0668,-.6618;.5643,1.9497,-.0387;2.9671,-1.8633,-.916;-3.7617,.2434,.0454;-3.0765,-.4397,.1578;-.0556,-.8645,-.938;-.0887,.6957,-.8928;-4.2716,-.037,-.7252;-.4759,-1.2325,-1.7256;2.725,-.9974,-1.2682;1.75,-.9569,-1.1766;-2.4291,2.5497,-.4576;-2.9568,1.7374,-.2551;-2.4858,3.104,.3314;1.5252,2.2774,1.0905;2.3706,1.8165,.8501;1.2156,1.8421,1.8958;3.7641,.9704,.3344;4.3092,1.5339,-.2287;3.4221,.2612,-.2594;-.3978,-1.5992,.2759;.1306,-2.9099,.2534;.1266,-.8916,1.3736;-1.8199,-1.7084,.4284; 0.7218578 0.5100937 0.3521148 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= 5.96D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.077837767853 -860.112711763575 -0.034873995722 -860.112868750143 -0.000156986568 -860.113023824411 -0.000155074268 -860.113032412130 -0.000008587719 -860.113033310683 -0.000000898552 -860.113033336960 -0.000000026278 -860.113033347359 -0.000000010399 -860.113033347388 -0.000000000029 -860.113033347433 -0.000000000045 -860.113033347 10 8.571518117966e+02 -3.600442636150e+03 1.103005284404e+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. PT1315.300S Tue Apr 25 14:56:53 2023 -24.64309 -24.63698 -24.63459 -19.17254 -19.13549 -19.13495 -19.13297 -19.12949 -19.12674 -19.12515 -6.84431 -1.19142 -1.15007 -1.14588 -1.07681 -1.02840 -1.02470 -1.02039 -1.01325 -1.00840 -1.00243 -0.57600 -0.57460 -0.57107 -0.54540 -0.54144 -0.53951 -0.53275 -0.53191 -0.51851 -0.49607 -0.49090 -0.44119 -0.43555 -0.42771 -0.41447 -0.41244 -0.40822 -0.40620 -0.39678 -0.38676 -0.38259 -0.37902 -0.36624 -0.36292 -0.33950 -0.33564 -0.33156 -0.32916 -0.32615 -0.32554 -0.00697 0.01674 0.02295 0.03075 0.05787 0.06244 0.07098 0.08843 0.09694 0.10183 0.12292 0.12805 0.13408 0.13632 0.13692 0.14793 0.15107 0.15390 0.16025 0.16828 0.17065 0.18553 0.18853 0.19187 0.19882 0.20144 0.20846 0.21772 0.22479 0.22932 0.23308 0.24195 0.24577 0.24984 0.25472 0.26084 0.26293 0.26796 0.27417 0.27639 0.28408 0.28813 0.29198 0.29583 0.30707 0.31155 0.32042 0.32369 0.33134 0.33790 0.35445 0.35680 0.37227 0.38285 0.38962 0.40585 0.41194 0.41680 0.43854 0.44123 0.44985 0.47888 0.48029 0.48616 0.49003 0.49742 0.50186 0.50538 0.51452 0.52893 0.53792 0.54407 0.56133 0.57142 0.57949 0.58900 0.59875 0.59968 0.61672 0.62326 0.62917 0.64012 0.64800 0.65356 0.66275 0.66371 0.67744 0.70060 0.70897 0.72170 0.72527 0.74106 0.75090 0.75734 0.78200 0.79958 0.80172 0.80829 0.81729 0.82289 0.83713 0.84463 0.85327 0.85621 0.86059 0.88869 0.90161 0.90391 0.91367 0.92035 0.93905 0.94869 0.95095 0.96306 0.97061 0.97960 0.98237 0.98912 1.00209 1.01624 1.02242 1.03494 1.03973 1.05224 1.05897 1.06849 1.07727 1.08307 1.08719 1.09506 1.10302 1.11813 1.12580 1.13308 1.13832 1.14215 1.14283 1.15647 1.16271 1.18758 1.20009 1.21144 1.21446 1.22559 1.23143 1.23638 1.25322 1.25722 1.26531 1.27521 1.28489 1.29498 1.30739 1.31452 1.32749 1.33153 1.33886 1.34467 1.36165 1.36822 1.37787 1.39358 1.39837 1.40289 1.40869 1.43214 1.44073 1.44557 1.45566 1.46433 1.47879 1.48532 1.49789 1.50606 1.52807 1.53648 1.55463 1.55494 1.57179 1.57559 1.59306 1.60166 1.60834 1.61457 1.62242 1.63052 1.65215 1.65947 1.66670 1.68465 1.70263 1.72491 1.72868 1.74361 1.74551 1.78070 1.79416 1.81108 1.83691 1.84207 1.86930 1.91112 1.91671 1.93296 1.95291 1.96630 1.99836 2.00894 2.05437 2.09345 2.13305 2.21091 2.21774 2.22930 2.23622 2.26243 2.27712 2.29274 2.31904 2.35168 2.39424 2.43279 2.52878 2.55954 2.61183 2.66209 2.67916 2.68752 2.72282 2.74926 2.75832 2.77281 2.78300 2.79206 2.81605 2.82515 2.83442 2.85629 2.88029 2.92785 2.97012 2.98198 3.04425 3.07101 3.11126 3.14658 3.15607 3.16123 3.17043 3.18352 3.20281 3.21532 3.24124 3.27726 3.28559 3.29369 3.31237 3.32417 3.33178 3.33799 3.37240 3.37476 3.38598 3.41143 3.42305 3.44137 3.44630 3.46447 3.47537 3.48279 3.49782 3.50121 3.54024 3.55693 3.56673 3.60296 3.60990 3.62115 3.63778 3.73884 3.77669 3.78315 3.81557 3.83461 3.83977 3.94691 3.99081 4.01189 4.01882 4.02517 4.03265 4.05960 4.07158 4.08917 4.13655 4.15244 4.16893 4.18953 4.21602 4.22722 4.23853 4.27566 4.28584 4.29675 4.31108 4.31571 4.34761 4.40300 4.46595 4.61535 4.62281 4.63397 4.63647 4.64412 4.65633 4.66066 4.67473 4.67586 4.68527 4.69588 4.71249 4.72894 4.74166 4.75830 4.77434 4.83330 4.84011 4.84280 4.85220 4.87582 4.90199 4.91627 4.91946 4.93695 4.94699 4.97767 4.99443 5.02495 5.03466 5.06664 5.06933 5.08401 5.08572 5.10163 5.10917 5.12896 5.14631 5.15146 5.15550 5.16191 5.17935 5.18774 5.19676 5.25997 5.26816 5.27761 5.28807 5.29042 5.30686 5.32591 5.33396 5.35489 5.37394 5.38812 5.40446 5.41085 5.44464 5.45588 5.46124 5.46572 5.48757 5.49340 5.50336 5.52398 5.55601 5.56130 5.56565 5.57871 5.58943 5.59122 5.59621 5.62120 5.65413 5.66753 5.67896 5.69697 5.70154 5.70776 5.75835 5.78496 5.79643 5.82771 5.84297 5.85496 5.90227 5.94324 5.95100 5.96194 6.10165 6.36599 6.42565 6.47124 6.50994 6.54098 6.55844 6.65148 6.65516 6.65810 6.66130 6.67642 6.71804 6.73141 6.74142 6.74923 6.77590 6.78886 6.86953 6.88458 6.92146 6.94193 6.95279 6.95859 6.97275 6.98852 6.99860 7.00717 7.01719 7.02581 7.04253 7.06721 7.07615 7.11070 7.14983 7.17035 7.23397 7.34742 7.35399 7.38499 7.43314 7.44458 7.66601 8.04890 8.05312 14.38552 14.38660 14.38801 14.39074 14.39318 14.40066 14.40395 14.40781 14.41293 14.41790 14.42432 14.42823 14.43228 14.43986 14.44463 14.45174 14.45698 14.48192 14.50168 14.53856 14.60557 14.66101 14.66410 14.66666 14.67184 14.67807 14.68555 14.85557 14.88831 14.98946 15.04003 15.04213 15.06081 15.07236 15.07859 15.99484 19.33522 19.34628 19.36018 19.37272 19.37966 19.38535 19.39842 19.40754 19.45470 19.46460 19.47026 19.56956 19.57956 19.62661 19.64921 49.99956 50.01133 50.02624 50.02866 50.03858 50.05483 50.16999 66.99333 67.06127 67.08145 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 -0.959406 0.640518 0.654246 0.291232 -0.765640 0.443863 -1.062336 0.674793 0.296823 0.306516 -0.795683 0.505837 -0.813319 0.519997 0.294010 -0.803242 0.525008 0.288993 -0.821072 0.301130 0.510200 1.292009 -0.554665 -0.478155 -0.491654 -0.00000 -1.2609 5.4397 -3.7997 6.7541 -60.3219 -75.7579 -68.1484 -2.7250 3.4028 11.0160 7.7542 -7.6819 -0.0723 -2.7250 3.4028 11.0160 -3.4058 35.1395 5.8686 6.4655 8.2712 -40.0340 -16.0818 -1.2971 1.0181 -24.3072 -1758.8362 -1341.5037 -311.6111 86.5313 35.1860 -76.9292 55.2854 37.9557 27.5208 -453.4726 -410.9710 -264.9186 6.0523 -60.4932 18.1563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1130333 RMSD=2.652e-09 Dipole=1.3111907,-0.2634902,2.2961952 Quadrupole=-4.1409764,5.3734418,-1.2324654,-0.554448,-9.2909649,0.3353987 PG=C01 [X(B1F3H14O7)] 0 1.2120052471 -0.3297073473 1.3359441192 0 0.6887078806 -0.9213786306 1.991239849 0 1.6310027039 -0.9201705846 0.6028451158 0 1.246936165 2.6399595893 -2.2711847311 0 -2.6819507885 -1.1004529396 2.334439163 0 -2.6229715576 -0.6011750783 1.5002113889 0 -0.3804064579 1.2739194465 0.0995567547 0 0.5583849675 0.3040371551 0.8841022711 0 -3.0593972076 -0.4806586671 2.9716319736 0 -0.741672573 1.9819610657 0.647708528 0 1.6881676691 2.3304173258 -1.4700569108 0 0.9646548157 1.9819652324 -0.9081560092 0 -0.1315919995 -1.7396866736 2.9939322623 0 -1.0792608301 -1.5490486348 2.7819549955 0 -0.0103672569 -2.6841107269 2.8314799595 0 2.2916276893 -1.7229608514 -0.5039154774 0 2.6904278382 -1.045460424 -1.1096007986 0 1.6027352775 -2.1579248186 -1.0235742826 0 3.3215266628 0.2134643258 -2.0793994411 0 4.2101541076 0.4495226049 -1.7856835199 0 2.7607942595 0.9971661278 -1.8698444131 0 -1.3749322795 0.6973211261 -0.7998004912 0 -1.7935598168 1.6311402043 -1.7747881359 0 -0.7956306578 -0.4211704534 -1.427430588 0 -2.5396444626 0.2748126606 -0.0770595114