Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF19 gas 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 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:.9411,1.9412,.698;1.753,1.2408,.5761;.7245,2.315,-.226;2.7595,.1902,-.6447;-.2199,-1.6962,2.7201;-.5836,-.8982,2.3019;-1.1406,.4987,1.1676;.1206,1.4142,.9728;-.8749,-2.3775,2.5524;-1.8781,.9539,1.5853;2.7344,.3145,.313;2.4995,-.5829,.6953;1.9748,-2.0345,1.1741;1.242,-1.9489,1.8269;1.5648,-2.4656,.4208;.3237,2.576,-1.7114;.7515,1.8312,-2.1731;-.616,2.3585,-1.7409;1.3716,.0634,-2.3591;1.3938,-.3555,-3.2214;.6693,-.3775,-1.8529;-1.584,-.177,-.084;-.4566,-.9084,-.5418;-2.6377,-1.0196,.1726;-1.9261,.7718,-1.0522; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071818/Gau-24833.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071818/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF19/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF19 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 16 16 17 19 19 21 22 22 22 2 3 8 11 16 11 6 9 14 7 8 10 22 12 13 14 15 17 18 19 20 21 23 23 24 25 1.0792 1.02 1.0131 1.3749 1.5605 0.9661 0.9716 0.9599 1.7317 1.8837 1.5705 0.9621 1.4898 1.0033 1.6161 0.9851 0.9599 0.975 0.9651 1.8826 0.959 0.9714 1.8079 1.4198 1.3733 1.3981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 6 6 9 6 6 6 8 8 10 2 2 4 12 12 14 3 3 17 16 17 17 20 19 7 7 7 23 23 24 21 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 21 22 22 22 22 22 22 23 3 8 8 9 14 14 8 10 22 10 22 22 4 12 12 14 15 15 17 18 18 19 20 21 21 23 23 24 25 24 25 25 22 107.1685 107.6015 105.3336 104.6079 102.3501 112.4822 105.636 108.4296 104.9229 113.1814 113.5284 110.5543 107.1535 111.2613 105.585 111.085 108.0306 103.9683 102.139 103.97 103.9235 155.296 120.4419 97.8508 106.6785 164.0134 105.5596 110.4687 110.2942 110.695 108.6984 110.9766 125.2471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 5 1 11 5 1 1 5 1 11 5 2 3 6 8 12 14 2 3 6 8 12 14 11 16 7 7 13 13 11 16 7 7 13 13 5 4 4 12 7 1 5 4 4 12 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.2655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.04 171.1298 176.5084 175.7162 173.9967 174.7991 169.9558 171.9515 188.8556 174.3149 188.9216 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 2 3 3 3 3 3 8 8 2 2 8 8 9 9 9 14 14 14 6 6 9 9 6 6 6 8 8 8 10 10 10 2 2 4 4 3 18 16 16 17 20 19 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 17 17 19 19 21 22 22 22 7 7 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 7 7 13 13 13 13 22 22 22 22 22 22 22 22 22 13 13 13 13 17 17 19 19 21 21 23 23 23 23 6 10 22 6 10 22 4 12 4 12 17 18 17 18 8 10 22 8 10 22 12 15 12 15 23 24 25 23 24 25 23 24 25 14 15 14 15 19 19 20 21 23 23 22 21 21 21 39.6254 160.2834 -73.6027 151.2291 -88.1128 38.0011 -12.28 -126.0628 99.1957 -14.5872 17.8712 124.1848 -93.4314 12.8821 -159.4916 77.259 -40.9335 -44.641 -167.8904 73.9171 31.7552 -80.8927 141.5195 28.8716 -58.1118 61.5904 -175.3554 56.7394 176.4417 -60.5042 -174.8137 -55.1115 67.9427 -18.3598 93.6484 -131.9578 -19.9496 34.0205 -73.9022 149.1365 34.4865 -60.9937 173.8904 78.057 -99.9425 140.5047 18.3737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 828.6755941286 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= 1.47D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 53 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00099 0.00156 0.00329 0.00458 0.00550 0.00609 0.00888 0.01059 0.01409 0.01538 0.01617 0.01719 0.02026 0.02202 0.02290 0.02850 0.03202 0.03322 0.03614 0.04000 0.04306 0.04392 0.04776 0.05051 0.05231 0.05693 0.05872 0.06100 0.06429 0.06763 0.07236 0.07838 0.08329 0.08469 0.08829 0.09167 0.09734 0.09964 0.10294 0.10501 0.10919 0.11809 0.12162 0.14027 0.16174 0.16887 0.18712 0.19403 0.23254 0.29457 0.34808 0.37096 0.41616 0.42401 0.43655 0.46170 0.46665 0.49329 0.51516 0.52213 0.53691 0.54609 0.54977 0.55105 0.55600 0.55878 0.57323 0.66531 -6.82567338e-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 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.02389 1.93105 1.91484 2.65642 2.96249 1.84187 1.84734 1.81984 3.24923 3.48934 3.00173 1.82124 2.81938 1.87570 3.15601 1.86572 1.81624 1.83997 1.83852 3.72057 1.81855 1.84888 3.27680 2.70264 2.60601 2.67792 1.84196 1.88277 1.83249 1.82680 1.90445 2.02070 1.84657 1.91045 1.79526 2.01096 1.96374 1.92197 1.85265 1.96089 1.87235 1.95663 2.15329 1.86877 1.81699 1.78349 1.82154 2.59797 2.19148 1.67950 1.86734 2.81157 1.83604 1.93128 1.91984 1.93897 1.89192 1.94257 2.35565 3.16025 2.99840 3.05057 3.09564 3.00488 3.00571 3.02282 2.95778 3.09001 3.31167 3.11689 3.16971 0.50455 2.65689 -1.41878 2.41851 -1.71233 0.49518 -0.49454 -2.51761 1.42845 -0.59462 0.25144 2.11394 -1.68187 0.18063 -2.46033 1.63445 -0.41227 -0.32014 -2.50855 1.72793 -0.14724 2.24264 1.88222 -2.01110 -0.90311 1.19241 -2.93723 1.07590 -3.11177 -0.95822 -2.93798 -0.84246 1.31109 0.51328 -1.73855 -1.47141 2.55995 0.62983 -1.23420 2.75307 0.72738 -0.92730 3.08395 0.96559 -1.63482 2.55795 0.41831 -0.00003 0.00001 0.00001 0.00003 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00006 -0.00003 0.00001 0.00019 0.00021 -0.00001 -0.00004 -0.00000 -0.00021 0.00049 0.00008 0.00001 -0.00005 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00019 -0.00001 0.00001 -0.00042 0.00000 0.00010 -0.00008 -0.00015 -0.00025 0.00001 0.00005 -0.00029 -0.00009 0.00040 0.00017 -0.00026 -0.00018 -0.00001 -0.00010 0.00025 0.00024 0.00006 0.00012 0.00002 -0.00001 0.00014 -0.00015 0.00005 0.00010 -0.00008 -0.00010 0.00007 -0.00026 -0.00000 -0.00001 0.00004 -0.00005 0.00003 0.00000 0.00025 -0.00010 -0.00011 0.00005 -0.00019 -0.00004 -0.00007 0.00006 -0.00008 0.00001 0.00004 0.00008 0.00000 -0.00005 0.00037 0.00010 -0.00032 0.00010 -0.00017 0.00036 0.00001 0.00023 -0.00011 -0.00037 -0.00034 -0.00004 -0.00001 0.00039 0.00025 0.00043 0.00018 0.00004 0.00022 -0.00042 -0.00032 -0.00063 -0.00054 -0.00030 -0.00037 -0.00035 0.00002 -0.00005 -0.00003 -0.00033 -0.00040 -0.00038 0.00047 0.00037 0.00002 -0.00009 0.00043 0.00053 -0.00029 -0.00026 -0.00056 -0.00044 0.00106 -0.00050 -0.00045 -0.00044 -0.00009 0.00002 0.00003 0.00015 -0.00014 -0.00002 -0.00000 -0.00000 0.00013 -0.00001 -0.00016 -0.00000 -0.00004 -0.00001 0.00009 -0.00002 0.00000 0.00000 -0.00001 0.00011 0.00000 -0.00001 0.00011 -0.00004 -0.00003 0.00008 0.00013 0.00007 0.00002 0.00002 0.00012 0.00009 0.00003 0.00006 -0.00001 -0.00005 -0.00008 0.00005 -0.00004 -0.00006 -0.00001 -0.00004 -0.00009 -0.00006 -0.00006 0.00003 0.00001 -0.00007 0.00009 0.00006 -0.00002 -0.00006 0.00004 0.00004 -0.00002 0.00003 -0.00005 -0.00003 -0.00001 0.00003 0.00006 -0.00020 0.00004 -0.00002 0.00002 -0.00004 -0.00001 -0.00005 -0.00007 -0.00003 -0.00022 -0.00010 -0.00004 -0.00008 0.00010 0.00016 0.00012 -0.00010 -0.00004 0.00000 0.00006 0.00005 0.00006 -0.00008 -0.00007 -0.00008 -0.00008 -0.00018 0.00005 0.00004 -0.00006 -0.00009 -0.00037 0.00013 -0.00016 -0.00008 -0.00001 -0.00004 -0.00008 -0.00000 -0.00003 -0.00017 -0.00010 -0.00013 0.00006 0.00030 0.00014 0.00039 0.00002 0.00000 0.00003 -0.00003 -0.00002 -0.00014 0.00002 -0.00001 -0.00010 -0.00004 -0.00015 -0.00000 0.00004 0.00034 0.00007 -0.00003 -0.00004 -0.00000 -0.00008 0.00048 -0.00008 0.00001 -0.00010 -0.00003 0.00011 -0.00000 0.00001 -0.00000 0.00000 -0.00008 -0.00001 0.00001 -0.00031 -0.00003 0.00007 0.00000 -0.00002 -0.00018 0.00004 0.00007 -0.00016 0.00000 0.00044 0.00024 -0.00026 -0.00024 -0.00009 -0.00005 0.00021 0.00019 0.00005 0.00008 -0.00008 -0.00007 0.00008 -0.00013 0.00006 0.00003 0.00000 -0.00004 0.00005 -0.00032 0.00004 0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00024 -0.00006 -0.00005 -0.00014 -0.00015 -0.00006 -0.00005 0.00002 -0.00009 -0.00003 -0.00003 0.00005 -0.00022 -0.00015 0.00033 0.00002 -0.00021 0.00026 -0.00005 0.00026 -0.00002 0.00023 -0.00005 -0.00032 -0.00028 -0.00012 -0.00008 0.00031 0.00016 0.00025 0.00023 0.00008 0.00016 -0.00050 -0.00069 -0.00050 -0.00069 -0.00039 -0.00038 -0.00039 -0.00006 -0.00006 -0.00007 -0.00050 -0.00049 -0.00051 0.00053 0.00067 0.00016 0.00030 0.00045 0.00054 -0.00026 -0.00029 -0.00057 -0.00058 0.00108 -0.00051 -0.00055 -0.00048 2.02374 1.93105 1.91487 2.65676 2.96256 1.84184 1.84730 1.81983 3.24915 3.48981 3.00165 1.82125 2.81929 1.87566 3.15612 1.86572 1.81625 1.83997 1.83852 3.72049 1.81854 1.84888 3.27649 2.70260 2.60608 2.67792 1.84195 1.88259 1.83253 1.82687 1.90429 2.02070 1.84700 1.91069 1.79500 2.01072 1.96365 1.92193 1.85286 1.96107 1.87241 1.95671 2.15321 1.86870 1.81708 1.78337 1.82160 2.59800 2.19148 1.67946 1.86739 2.81125 1.83608 1.93131 1.91985 1.93895 1.89190 1.94254 2.35589 3.16018 2.99835 3.05043 3.09549 3.00481 3.00566 3.02284 2.95769 3.08998 3.31164 3.11694 3.16949 0.50440 2.65722 -1.41876 2.41829 -1.71207 0.49513 -0.49428 -2.51763 1.42868 -0.59467 0.25111 2.11365 -1.68198 0.18056 -2.46002 1.63461 -0.41202 -0.31991 -2.50847 1.72809 -0.14774 2.24194 1.88171 -2.01179 -0.90350 1.19203 -2.93762 1.07584 -3.11182 -0.95828 -2.93848 -0.84295 1.31059 0.51381 -1.73788 -1.47124 2.56025 0.63028 -1.23366 2.75281 0.72709 -0.92787 3.08338 0.96668 -1.63532 2.55740 0.41783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.000961 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.391383e-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 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 16 16 17 19 19 21 22 22 22 2 3 8 11 16 11 6 9 14 7 8 10 22 12 13 14 15 17 18 19 20 21 23 23 24 25 1.071 1.0219 1.0133 1.4057 1.5677 0.9747 0.9776 0.963 1.7194 1.8465 1.5884 0.9638 1.492 0.9926 1.6701 0.9873 0.9611 0.9737 0.9729 1.9688 0.9623 0.9784 1.734 1.4302 1.379 1.4171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A28 A29 A30 A31 A32 A33 2 2 3 6 6 9 6 6 6 8 8 10 2 2 4 12 12 14 3 3 17 16 17 17 20 19 7 7 7 23 23 24 21 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 21 22 22 22 22 22 22 23 3 8 8 9 14 14 8 10 22 10 22 22 4 12 12 14 15 15 17 18 18 19 20 21 21 23 23 24 25 24 25 25 22 105.5367 107.8746 104.9942 104.668 109.117 115.7776 105.8006 109.4609 102.8606 115.2196 112.5139 110.1209 106.1489 112.3506 107.278 112.1066 123.3744 107.0725 104.1059 102.1866 104.3665 148.8526 125.5624 96.2281 106.9905 161.0911 105.1973 110.6544 109.9988 111.0949 108.3988 111.3011 134.9688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 11 5 1 1 5 1 11 2 3 6 8 12 14 2 3 6 8 12 11 16 7 7 13 13 11 16 7 7 13 5 4 4 12 7 1 5 4 4 12 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.0687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.7956 174.7848 177.3674 172.1667 172.2145 173.1949 169.4681 177.0445 189.7445 178.5847 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 2 3 3 3 3 3 8 8 2 2 8 8 9 9 9 14 14 14 6 6 9 9 6 6 6 8 8 8 10 10 10 2 2 4 4 3 18 16 16 17 20 19 7 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 17 17 19 19 21 22 22 7 7 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 7 7 13 13 13 13 22 22 22 22 22 22 22 22 22 13 13 13 13 17 17 19 19 21 21 23 23 23 6 10 22 6 10 22 4 12 4 12 17 18 17 18 8 10 22 8 10 22 12 15 12 15 23 24 25 23 24 25 23 24 25 14 15 14 15 19 19 20 21 23 23 22 21 21 28.9084 152.2286 -81.2899 138.5703 -98.1095 28.372 -28.335 -144.2483 81.8442 -34.0691 14.4063 121.1196 -96.3638 10.3495 -140.9666 93.6469 -23.6211 -18.3427 -143.7292 99.0029 -8.4362 128.4935 107.843 -115.2273 -51.7445 68.3199 -168.2907 61.6445 -178.2911 -54.9017 -168.3338 -48.2694 75.12 29.4086 -99.6117 -84.3053 146.6743 36.0868 -70.7142 157.7396 41.676 -53.1302 176.6975 55.3245 -93.668 146.5595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0276902123 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:.941,1.9412,.698;1.753,1.2408,.5761;.7245,2.315,-.226;2.7596,.1902,-.6447;-.2199,-1.6961,2.7201;-.5836,-.8982,2.3019;-1.1406,.4987,1.1676;.1206,1.4142,.9728;-.8749,-2.3775,2.5524;-1.8781,.9539,1.5853;2.7344,.3145,.313;2.4995,-.5829,.6953;1.9748,-2.0345,1.1741;1.242,-1.9489,1.8269;1.5648,-2.4656,.4208;.3237,2.576,-1.7114;.7515,1.8312,-2.1731;-.616,2.3585,-1.7409;1.3716,.0634,-2.3591;1.3938,-.3555,-3.2214;.6693,-.3774,-1.8529;-1.584,-.177,-.084;-.4566,-.9084,-.5418;-2.6377,-1.0196,.1726;-1.9261,.7718,-1.0522; 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0.7317702 0.6364435 0.4436336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.43D-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 -5.97105558e-01 1.45956797e-01 -6.53667791e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000668790 0.001794316 0.000753979 -0.001613054 0.001404875 0.000199655 0.000706138 -0.000369423 0.001496215 -0.000229783 -0.000644880 -0.003314323 0.003205976 -0.000438553 0.001872042 -0.002351131 0.003751335 -0.002499118 0.002556912 0.000802402 0.003328608 -0.000908471 -0.000869512 -0.000209119 -0.002618418 -0.002377146 0.000384098 -0.001703517 0.000221390 0.000290700 0.002220359 -0.000144559 0.000791887 0.000694845 0.000097156 -0.000308044 0.002881135 0.000396598 0.001593339 -0.001082306 -0.000613158 0.001115167 -0.001791744 -0.001875473 -0.002576329 0.001471323 0.001568453 0.000441883 0.000894449 -0.001331468 -0.001576368 -0.004459663 -0.001384278 -0.000390498 0.003114281 0.004054715 0.002685460 0.000549711 -0.001617301 -0.002974734 -0.004059137 -0.002950002 0.002630514 -0.001350616 0.000303769 0.003201652 0.008481006 -0.002828061 -0.003360277 -0.005666387 -0.005497827 0.002658921 0.000389302 0.008546631 -0.006235312 0.008546631 0.002647789 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.032288539579 -860.032290220783 -0.000001681204 -860.032290194006 0.000000026777 -860.032290257175 -0.000000063170 -860.032290257350 -0.000000000174 -860.032290257426 -0.000000000076 -860.032290257427 -0.000000000001 -860.032290257 7 8.574100181828e+02 -3.680382582885e+03 1.142771577892e+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) PT22730.100S Tue Apr 25 01:43:03 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.684604 0.487574 0.422425 0.304542 -0.642813 0.361686 -0.869407 0.474251 0.270111 0.294075 -0.674226 0.460152 -0.635092 0.421673 0.243747 -0.574594 0.346734 0.290749 -0.652576 0.312324 0.293163 0.865355 -0.409096 -0.317776 -0.388379 -0.00000 -24.65599 -24.64724 -24.63611 -19.19209 -19.16971 -19.15328 -19.15212 -19.15004 -19.14071 -19.14031 -6.86430 -1.20415 -1.16346 -1.15618 -1.10008 -1.05938 -1.04597 -1.03967 -1.03855 -1.02699 -1.01955 -0.59999 -0.59709 -0.58900 -0.58051 -0.56551 -0.56158 -0.55623 -0.55069 -0.53074 -0.50891 -0.50419 -0.46600 -0.45201 -0.44426 -0.43473 -0.43069 -0.42048 -0.41848 -0.41003 -0.39875 -0.39412 -0.38739 -0.37269 -0.37042 -0.36538 -0.35106 -0.34867 -0.34403 -0.33795 -0.33642 -0.02304 -0.00134 0.01355 0.02960 0.04428 0.05520 0.07186 0.07848 0.08899 0.09753 0.10358 0.11843 0.12188 0.12966 0.13797 0.14031 0.14432 0.15209 0.15510 0.16546 0.17187 0.17812 0.19265 0.19445 0.19796 0.20204 0.20610 0.21730 0.22156 0.22991 0.23575 0.23931 0.24079 0.24803 0.25971 0.26053 0.26711 0.27062 0.27259 0.27815 0.28592 0.28754 0.29066 0.30117 0.31219 0.31430 0.32847 0.33279 0.34516 0.35388 0.36431 0.37078 0.39523 0.40167 0.41230 0.43146 0.44914 0.45331 0.47659 0.48066 0.48896 0.49561 0.50138 0.50693 0.51551 0.51770 0.54655 0.55353 0.56663 0.57092 0.57966 0.59228 0.59637 0.61113 0.62120 0.63172 0.63318 0.64991 0.66160 0.74801 0.91126 0.92943 0.93647 0.94374 0.95169 0.96286 0.97034 0.99253 0.99781 1.00046 1.00573 1.01032 1.02649 1.02775 1.03437 1.04672 1.05989 1.08153 1.09789 1.10782 1.12559 1.14941 1.18408 1.19471 1.22090 1.23410 1.26948 1.27702 1.28359 1.29484 1.30936 1.31290 1.32243 1.33461 1.34283 1.35677 1.37296 1.37520 1.38937 1.40312 1.41613 1.42266 1.42665 1.44743 1.45590 1.46548 1.46879 1.47933 1.50937 1.51406 1.52454 1.53511 1.54816 1.56249 1.57353 1.59235 1.61561 1.62969 1.63917 1.66816 1.67459 1.69403 1.73028 1.74334 1.75082 1.76242 1.79731 1.82478 1.85904 1.95335 1.99046 2.00179 2.01344 2.02371 2.06217 2.07975 2.13453 2.15443 2.17212 2.20217 2.21916 2.24371 2.27479 2.29261 2.31605 2.34706 2.37739 2.41749 2.42715 2.44897 2.47275 2.48070 2.55675 2.61741 2.63841 2.66445 2.68655 2.70404 2.71180 2.75673 2.76562 2.79071 2.84029 2.90825 3.04792 3.05900 3.08896 3.09360 3.10707 3.11823 3.12058 3.14880 3.15734 3.16106 3.18523 3.19106 3.21268 3.27157 3.27918 3.28766 3.29268 3.30965 3.32516 3.33197 3.47452 3.50338 3.65186 3.66481 3.67535 3.71700 3.73544 3.78656 3.80011 3.80636 3.81790 3.83373 3.84631 3.84857 3.86257 3.87543 3.87973 3.89151 3.89560 3.90314 3.91335 3.92812 3.96504 3.98496 4.08688 4.23164 4.25467 4.36611 4.65617 4.66211 4.95204 4.95522 4.97480 4.99191 5.00031 5.10834 5.17225 5.27330 5.33045 5.37738 5.38083 5.40664 5.43434 5.53296 5.61017 5.62906 5.65073 5.65959 5.68365 5.69283 5.79015 6.31225 6.33187 6.35531 6.40258 6.43698 6.46357 6.50582 6.62070 6.67851 14.54629 49.86204 49.86759 49.87561 49.89774 49.91143 49.93918 49.96065 66.82885 66.83941 66.85054 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 -0.665224 0.475886 0.413880 0.335080 -0.632849 0.370892 -0.833088 0.475083 0.268690 0.299864 -0.678700 0.443093 -0.714045 0.424858 0.284944 -0.574472 0.327055 0.301741 -0.660631 0.318132 0.298918 0.846346 -0.419865 -0.301744 -0.403844 -0.00000 1.00352913e+00 4.07105920e-01 -2.94387347e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5507 1.0348 -0.7483 2.8525 -70.3178 -72.0351 -59.8354 -5.1074 -1.3726 -10.4383 -2.9217 -4.6390 7.5607 -5.1074 -1.3726 -10.4383 53.9049 -7.4911 -25.9820 6.3049 -6.5637 10.6794 -9.3631 5.8989 -23.9490 14.1636 -1145.4704 -1220.8336 -359.0268 -53.7365 53.9054 0.9811 -38.0379 -5.5988 -80.0887 -489.5021 -304.7076 -215.2322 -17.3896 -29.9322 6.9228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0322903 1.785E-9 1.461E-5 -7.1576138,-1.5496919,8.7073057,-4.5366122,-2.979186,2.3689071 C01 [X(B1F3H14O7)] 0.9977544 -0.5137556 0.0033541 0.000037045 -0.000021783 -0.000020142 -0.000040780 0.000041167 0.000025651 -0.000006110 0.000008564 -0.000005281 0.000008260 0.000001832 0.000011079 -0.000011421 0.000009111 -0.000007897 0.000005169 -0.000018167 0.000000962 -0.000005322 -0.000008198 -0.000006985 -0.000028471 -0.000004849 0.000007569 0.000001609 -0.000005633 0.000000817 0.000005946 0.000016898 -0.000005649 0.000015701 -0.000029088 -0.000010010 0.000005269 0.000016207 -0.000006102 -0.000025546 -0.000007479 0.000010339 0.000018228 -0.000004112 -0.000008441 0.000007843 0.000004862 0.000001817 -0.000007103 0.000001259 -0.000002093 0.000007604 0.000000871 0.000003901 0.000000636 0.000000923 0.000006388 -0.000001644 0.000007544 0.000000858 0.000003532 -0.000003062 0.000002207 -0.000013655 -0.000001031 -0.000015749 0.000037333 -0.000028645 0.000028434 -0.000003276 0.000010493 0.000006620 -0.000009157 -0.000004420 -0.000003708 -0.000001688 0.000016737 -0.000014586 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:1.0095,1.8626,.7044;1.7591,1.1278,.492;.7738,2.2818,-.1972;2.4215,-.0708,-.8544;-.3005,-1.97,2.1684;-.629,-1.0923,1.8904;-1.1622,.534,1.1973;.1697,1.3754,.9945;-.8786,-2.5988,1.7236;-1.8154,.9338,1.7824;2.6783,.1568,.0579;2.6287,-.6766,.5948;2.3166,-2.0412,1.5056;1.3716,-2.0922,1.7867;2.85,-2.3069,2.2597;.2995,2.592,-1.6589;.6923,1.8784,-2.1923;-.647,2.3705,-1.619;1.2227,-.0111,-2.3497;1.3478,-.4904,-3.1748;.4243,-.3814,-1.9222;-1.7986,.1509,-.0966;-.8323,-.667,-.762;-2.9693,-.5437,.1239;-2.0261,1.306,-.8855; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF19 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0095,1.8626,.7044;1.7591,1.1278,.492;.7738,2.2818,-.1972;2.4215,-.0708,-.8544;-.3005,-1.97,2.1684;-.629,-1.0923,1.8904;-1.1622,.534,1.1973;.1697,1.3754,.9945;-.8786,-2.5988,1.7236;-1.8154,.9338,1.7824;2.6783,.1568,.0579;2.6287,-.6766,.5948;2.3166,-2.0412,1.5056;1.3716,-2.0922,1.7867;2.85,-2.3069,2.2597;.2995,2.592,-1.6589;.6923,1.8784,-2.1923;-.647,2.3705,-1.619;1.2227,-.0111,-2.3497;1.3478,-.4904,-3.1748;.4243,-.3814,-1.9222;-1.7986,.1509,-.0966;-.8323,-.667,-.762;-2.9693,-.5437,.1239;-2.0261,1.306,-.8855; Optimization 7H2O-BF3/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF19/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 16 16 17 19 19 21 22 22 22 2 3 8 11 16 11 6 9 14 7 8 10 22 12 13 14 15 17 18 19 20 21 23 23 24 25 1.071 1.0219 1.0133 1.4057 1.5677 0.9747 0.9776 0.963 1.7194 1.8465 1.5884 0.9638 1.492 0.9926 1.6701 0.9873 0.9611 0.9737 0.9729 1.9688 0.9623 0.9784 1.734 1.4302 1.379 1.4171 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 6 6 9 6 6 6 8 8 10 2 2 4 12 12 14 3 3 17 16 17 17 20 19 7 7 7 23 23 24 21 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 21 22 22 22 22 22 22 23 3 8 8 9 14 14 8 10 22 10 22 22 4 12 12 14 15 15 17 18 18 19 20 21 21 23 23 24 25 24 25 25 22 105.5367 107.8746 104.9942 104.668 109.117 115.7776 105.8006 109.4609 102.8606 115.2196 112.5139 110.1209 106.1489 112.3506 107.278 112.1066 123.3744 107.0725 104.1059 102.1866 104.3665 148.8526 125.5624 96.2281 106.9905 161.0911 105.1973 110.6544 109.9988 111.0949 108.3988 111.3011 134.9688 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 5 1 11 5 1 1 5 1 11 5 2 3 6 8 12 14 2 3 6 8 12 14 11 16 7 7 13 13 11 16 7 7 13 13 5 4 4 12 7 1 5 4 4 12 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.0687 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.7956 174.7848 177.3674 172.1667 172.2145 173.1949 169.4681 177.0445 189.7445 178.5847 181.6109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 2 3 3 3 3 3 8 8 2 2 8 8 9 9 9 14 14 14 6 6 9 9 6 6 6 8 8 8 10 10 10 2 2 4 4 3 18 16 16 17 20 19 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 17 17 19 19 21 22 22 22 7 7 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 7 7 13 13 13 13 22 22 22 22 22 22 22 22 22 13 13 13 13 17 17 19 19 21 21 23 23 23 23 6 10 22 6 10 22 4 12 4 12 17 18 17 18 8 10 22 8 10 22 12 15 12 15 23 24 25 23 24 25 23 24 25 14 15 14 15 19 19 20 21 23 23 22 21 21 21 28.9084 152.2286 -81.2899 138.5703 -98.1095 28.372 -28.335 -144.2483 81.8442 -34.0691 14.4063 121.1196 -96.3638 10.3495 -140.9666 93.6469 -23.6211 -18.3427 -143.7292 99.0029 -8.4362 128.4935 107.843 -115.2273 -51.7445 68.3199 -168.2907 61.6445 -178.2911 -54.9017 -168.3338 -48.2694 75.12 29.4086 -99.6117 -84.3053 146.6743 36.0868 -70.7142 157.7396 41.676 -53.1302 176.6975 55.3245 -93.668 146.5595 23.9673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00063 0.00113 0.00144 0.00161 0.00304 0.00325 0.00428 0.00498 0.00561 0.00671 0.00714 0.00847 0.00920 0.01002 0.01085 0.01166 0.01297 0.01326 0.01457 0.01572 0.01711 0.01922 0.02079 0.02163 0.02297 0.02580 0.02658 0.02830 0.02933 0.03148 0.03325 0.03541 0.03880 0.03936 0.04804 0.05535 0.05984 0.06252 0.06531 0.07094 0.07454 0.07905 0.08027 0.08470 0.09418 0.10625 0.12905 0.14919 0.16924 0.23144 0.25668 0.27778 0.29834 0.34942 0.37757 0.39603 0.42077 0.44786 0.46087 0.47717 0.48112 0.48444 0.49303 0.50686 0.53222 0.53724 0.54098 0.54336 Angle between quadratic step and forces= 69.92 degrees. 1 2 3 0.00130701 0.00000163 0.00000000 0.00000244 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.02389 1.93105 1.91484 2.65642 2.96249 1.84187 1.84734 1.81984 3.24923 3.48934 3.00173 1.82124 2.81938 1.87570 3.15601 1.86572 1.81624 1.83997 1.83852 3.72057 1.81855 1.84888 3.27680 2.70264 2.60601 2.67792 1.84196 1.88277 1.83249 1.82680 1.90445 2.02070 1.84657 1.91045 1.79526 2.01096 1.96374 1.92197 1.85265 1.96089 1.87235 1.95663 2.15329 1.86877 1.81699 1.78349 1.82154 2.59797 2.19148 1.67950 1.86734 2.81157 1.83604 1.93128 1.91984 1.93897 1.89192 1.94257 2.35565 3.16025 2.99840 3.05057 3.09564 3.00488 3.00571 3.02282 2.95778 3.09001 3.31167 3.11689 3.16971 0.50455 2.65689 -1.41878 2.41851 -1.71233 0.49518 -0.49454 -2.51761 1.42845 -0.59462 0.25144 2.11394 -1.68187 0.18063 -2.46033 1.63445 -0.41227 -0.32014 -2.50855 1.72793 -0.14724 2.24264 1.88222 -2.01110 -0.90311 1.19241 -2.93723 1.07590 -3.11177 -0.95822 -2.93798 -0.84246 1.31109 0.51328 -1.73855 -1.47141 2.55995 0.62983 -1.23420 2.75307 0.72738 -0.92730 3.08395 0.96559 -1.63482 2.55795 0.41831 -0.00003 0.00001 0.00001 0.00003 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00123 0.00025 0.00035 0.00276 -0.00103 -0.00012 -0.00013 0.00000 0.00085 0.00170 -0.00158 0.00000 -0.00006 -0.00016 0.00123 -0.00011 0.00001 0.00005 0.00001 -0.00103 0.00000 -0.00005 0.00082 -0.00022 0.00004 0.00018 0.00019 -0.00015 0.00012 0.00003 -0.00059 0.00020 0.00133 0.00107 -0.00116 -0.00072 -0.00056 0.00011 0.00003 -0.00009 -0.00008 0.00059 -0.00062 -0.00006 -0.00009 -0.00006 0.00004 0.00034 0.00055 0.00027 0.00002 -0.00182 0.00002 0.00006 -0.00009 0.00004 0.00003 -0.00006 0.00019 -0.00016 0.00046 -0.00079 0.00006 0.00021 -0.00007 -0.00033 0.00012 -0.00040 -0.00034 0.00033 -0.00048 -0.00054 0.00137 0.00038 -0.00025 0.00167 0.00068 0.00082 0.00102 0.00088 0.00108 -0.00047 -0.00043 -0.00047 -0.00044 0.00054 -0.00020 -0.00018 0.00024 -0.00050 -0.00049 -0.00066 -0.00123 -0.00085 -0.00143 -0.00171 -0.00162 -0.00171 -0.00104 -0.00095 -0.00104 -0.00238 -0.00229 -0.00238 -0.00002 0.00007 -0.00010 -0.00001 0.00097 0.00106 -0.00036 -0.00087 -0.00216 -0.00291 0.00547 -0.00295 -0.00306 -0.00303 -0.00124 0.00025 0.00035 0.00276 -0.00103 -0.00012 -0.00013 0.00000 0.00085 0.00170 -0.00158 0.00000 -0.00006 -0.00016 0.00123 -0.00011 0.00001 0.00005 0.00001 -0.00103 0.00000 -0.00005 0.00082 -0.00022 0.00004 0.00018 0.00019 -0.00015 0.00012 0.00003 -0.00059 0.00020 0.00133 0.00107 -0.00116 -0.00072 -0.00056 0.00011 0.00003 -0.00009 -0.00008 0.00059 -0.00062 -0.00006 -0.00009 -0.00006 0.00004 0.00034 0.00055 0.00027 0.00002 -0.00182 0.00002 0.00006 -0.00009 0.00004 0.00003 -0.00006 0.00019 -0.00016 0.00045 -0.00079 0.00006 0.00021 -0.00007 -0.00033 0.00012 -0.00040 -0.00034 0.00033 -0.00048 -0.00054 0.00137 0.00038 -0.00025 0.00166 0.00068 0.00082 0.00102 0.00088 0.00108 -0.00047 -0.00043 -0.00047 -0.00044 0.00054 -0.00020 -0.00018 0.00024 -0.00050 -0.00049 -0.00066 -0.00123 -0.00086 -0.00143 -0.00171 -0.00162 -0.00171 -0.00104 -0.00095 -0.00104 -0.00239 -0.00229 -0.00238 -0.00002 0.00007 -0.00010 -0.00001 0.00098 0.00106 -0.00036 -0.00087 -0.00216 -0.00291 0.00547 -0.00295 -0.00306 -0.00303 2.02265 1.93130 1.91519 2.65919 2.96146 1.84175 1.84721 1.81984 3.25008 3.49104 3.00015 1.82124 2.81932 1.87553 3.15725 1.86561 1.81625 1.84002 1.83852 3.71953 1.81855 1.84882 3.27762 2.70242 2.60604 2.67809 1.84216 1.88262 1.83261 1.82683 1.90386 2.02090 1.84790 1.91152 1.79409 2.01024 1.96318 1.92209 1.85268 1.96080 1.87227 1.95722 2.15267 1.86871 1.81690 1.78343 1.82158 2.59831 2.19202 1.67977 1.86735 2.80975 1.83606 1.93135 1.91975 1.93901 1.89194 1.94251 2.35584 3.16008 2.99885 3.04978 3.09571 3.00509 3.00564 3.02249 2.95789 3.08961 3.31133 3.11722 3.16923 0.50400 2.65826 -1.41840 2.41826 -1.71067 0.49586 -0.49372 -2.51659 1.42933 -0.59354 0.25097 2.11350 -1.68234 0.18019 -2.45979 1.63425 -0.41245 -0.31990 -2.50905 1.72744 -0.14790 2.24140 1.88136 -2.01253 -0.90483 1.19079 -2.93894 1.07486 -3.11271 -0.95925 -2.94036 -0.84475 1.30871 0.51326 -1.73849 -1.47150 2.55994 0.63081 -1.23314 2.75271 0.72651 -0.92945 3.08105 0.97107 -1.63776 2.55489 0.41528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.004660 0.001306 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.921546e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.1956525857 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) -0.0269560324 0.000000 1.070996 0.000000 1.021868 1.666594 0.000000 2.856890 1.920468 2.946421 0.000000 4.306775 4.080293 4.982788 4.489262 0.000000 3.580878 3.547904 4.208401 4.228862 0.977570 0.000000 2.593176 3.063408 2.957687 4.173555 2.820585 1.846477 0.000000 1.013288 1.685222 1.614543 3.252733 3.576408 2.744068 1.588446 0.000000 4.950561 4.728875 5.499145 4.891610 0.963015 1.536166 3.189356 4.174293 0.000000 3.163038 3.805276 3.527083 5.090534 3.297888 2.350336 0.963759 2.180958 3.655189 0.000000 2.472348 1.405719 2.864853 0.974677 4.224985 3.982025 4.023669 2.941892 4.797859 4.875515 0.000000 3.013511 2.005599 3.580439 1.584259 3.567821 3.530474 4.024873 3.227479 4.155772 4.873777 0.992575 0.000000 4.194057 3.373521 4.895708 3.076205 2.700681 3.118567 4.339259 4.067329 3.250861 5.099100 2.656662 1.670091 0.000000 4.116165 3.492094 4.839924 3.487650 1.719419 2.238971 3.696539 3.754443 2.307373 4.394695 3.123166 2.237187 0.987297 0.000000 4.815705 4.013944 5.603823 3.857619 3.169790 3.703434 5.029658 4.726893 3.778272 5.700513 3.308659 2.340716 0.961114 1.567053 0.000000 2.573177 2.983388 1.567684 3.498636 5.984943 5.199358 3.811785 2.921868 6.306619 4.366345 3.812571 4.602955 5.962287 5.912911 6.771927 0.000000 2.914074 2.984451 2.037078 2.929065 5.900104 5.219129 4.090979 3.268284 6.152027 4.793675 3.459925 4.247924 5.628134 5.662073 6.480146 0.973671 0.000000 2.898307 3.433675 2.011989 3.995048 5.770979 4.930215 3.401420 2.913347 5.993386 3.872838 4.332401 4.991528 6.165161 5.965634 7.010792 0.972902 1.537745 0.000000 3.589490 3.108164 3.176850 1.917554 5.154667 4.751491 4.308882 3.770273 5.263428 5.215129 2.818486 3.330147 4.492420 4.632833 5.400550 2.847042 1.968838 3.114771 0.000000 4.549700 4.029086 4.108612 2.591030 5.784057 5.470503 5.144401 4.717198 5.778962 6.050469 3.555222 3.985596 5.024929 5.213692 5.923696 3.591396 2.646936 3.818983 0.962337 0.000000 3.503928 3.144540 3.192270 2.285971 4.447688 4.018848 3.617543 3.414431 4.461678 4.524446 3.048105 3.358805 4.252748 4.192863 5.203850 2.987643 2.291617 2.968629 0.978383 1.559994 0.000000 3.384789 3.736053 3.341863 4.293320 3.445704 2.619495 1.491952 2.562027 3.423555 2.035687 4.479503 4.556681 4.930265 4.316048 5.762166 3.577883 3.685168 2.927482 3.772347 4.448135 2.925308 0.000000 3.455639 3.392534 3.404996 3.309275 3.250774 2.693949 2.321640 2.874093 3.148362 3.162756 3.697949 3.717404 4.116563 3.658392 5.037772 3.564587 3.293817 3.161516 2.678425 3.256612 1.734009 1.430173 0.000000 4.685957 5.028680 4.700817 5.499254 3.651972 2.983035 2.362017 3.780774 3.339719 2.503039 5.691233 5.619332 5.665065 4.899595 6.444781 4.867832 4.963738 4.113779 4.896432 5.433352 3.966057 1.379039 2.316643 0.000000 3.471664 4.032013 3.043941 4.655916 4.799557 3.925425 2.383319 2.891497 4.834395 2.701992 4.933688 5.271460 5.981631 5.498358 6.835287 2.767726 3.070027 1.890262 3.799069 4.455407 3.150622 1.417092 2.309310 2.308618 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:.1548,1.2205,1.7692;.9966,1.4626,1.153;-.6267,1.7576,1.3883;1.5237,2.0139,-.6096;1.8103,-2.4039,.1349;.9925,-2.0276,.5161;-.5441,-1.1846,1.0972;-.0861,.251,1.5998;1.5175,-2.8775,-.6509;-.9796,-1.7321,1.76;1.9899,1.8163,.2232;2.6179,1.07,.0396;3.4899,-.3245,-.2507;2.9412,-1.1369,-.1337;4.3474,-.5038,.1445;-1.7701,2.377,.5128;-1.3414,2.5611,-.3418;-2.3359,1.6051,.3378;-.0387,2.0353,-1.7212;-.0551,2.3146,-2.642;-.2502,1.0802,-1.7084;-1.3748,-1.1184,-.1403;-.5262,-.5313,-1.1306;-1.7823,-2.3798,-.5206;-2.483,-.2596,.0652; 0.7317702 0.6364435 0.4436336 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= 1.43D-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 -860.032290257444 -860.032290257 1 8.574100179524e+02 -3.680382582708e+03 1.142771577945e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.57D+01 8.69D-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= 2.14D+00 1.65D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.41D-02 2.39D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.43D-04 1.21D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.97D-07 3.36D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.73D-10 1.22D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.50D-13 3.80D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.65D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.158 -0.403 78.053 -1.517 -1.730 68.653 90.875 0.872 90.780 -1.739 -1.808 86.240 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4163.200S Tue Apr 25 01:52:02 2023 -24.65599 -24.64724 -24.63611 -19.19209 -19.16971 -19.15328 -19.15212 -19.15004 -19.14071 -19.14031 -6.86430 -1.20415 -1.16346 -1.15618 -1.10008 -1.05938 -1.04597 -1.03967 -1.03854 -1.02699 -1.01955 -0.59999 -0.59709 -0.58900 -0.58051 -0.56551 -0.56158 -0.55623 -0.55069 -0.53074 -0.50891 -0.50419 -0.46600 -0.45201 -0.44426 -0.43473 -0.43069 -0.42048 -0.41848 -0.41003 -0.39875 -0.39412 -0.38739 -0.37269 -0.37042 -0.36538 -0.35106 -0.34867 -0.34403 -0.33795 -0.33642 -0.02304 -0.00134 0.01355 0.02960 0.04428 0.05520 0.07186 0.07848 0.08899 0.09753 0.10358 0.11843 0.12188 0.12966 0.13797 0.14031 0.14432 0.15209 0.15510 0.16546 0.17187 0.17812 0.19265 0.19445 0.19796 0.20204 0.20610 0.21730 0.22156 0.22991 0.23575 0.23931 0.24079 0.24803 0.25971 0.26053 0.26711 0.27062 0.27259 0.27815 0.28592 0.28754 0.29066 0.30117 0.31219 0.31430 0.32847 0.33279 0.34516 0.35388 0.36431 0.37078 0.39523 0.40167 0.41230 0.43146 0.44914 0.45331 0.47659 0.48066 0.48896 0.49561 0.50138 0.50693 0.51551 0.51770 0.54655 0.55353 0.56663 0.57092 0.57966 0.59228 0.59637 0.61113 0.62120 0.63172 0.63318 0.64991 0.66160 0.74801 0.91126 0.92943 0.93647 0.94374 0.95169 0.96286 0.97034 0.99253 0.99781 1.00046 1.00573 1.01032 1.02649 1.02775 1.03437 1.04672 1.05989 1.08153 1.09789 1.10782 1.12559 1.14941 1.18408 1.19471 1.22090 1.23410 1.26948 1.27702 1.28359 1.29484 1.30936 1.31290 1.32243 1.33461 1.34283 1.35677 1.37296 1.37520 1.38937 1.40312 1.41613 1.42266 1.42665 1.44743 1.45590 1.46548 1.46879 1.47933 1.50937 1.51406 1.52454 1.53511 1.54816 1.56249 1.57353 1.59235 1.61561 1.62969 1.63917 1.66816 1.67459 1.69403 1.73028 1.74334 1.75082 1.76242 1.79731 1.82478 1.85904 1.95335 1.99046 2.00179 2.01344 2.02371 2.06217 2.07975 2.13453 2.15443 2.17212 2.20217 2.21916 2.24371 2.27479 2.29261 2.31605 2.34706 2.37739 2.41749 2.42715 2.44897 2.47275 2.48070 2.55675 2.61741 2.63841 2.66445 2.68655 2.70404 2.71180 2.75673 2.76562 2.79071 2.84029 2.90825 3.04792 3.05900 3.08896 3.09360 3.10707 3.11823 3.12058 3.14880 3.15734 3.16106 3.18523 3.19106 3.21268 3.27157 3.27918 3.28766 3.29268 3.30965 3.32516 3.33197 3.47452 3.50338 3.65186 3.66481 3.67535 3.71700 3.73544 3.78656 3.80011 3.80637 3.81790 3.83373 3.84631 3.84857 3.86257 3.87543 3.87973 3.89151 3.89560 3.90314 3.91335 3.92812 3.96504 3.98496 4.08688 4.23164 4.25467 4.36611 4.65617 4.66211 4.95204 4.95522 4.97480 4.99191 5.00031 5.10834 5.17225 5.27330 5.33045 5.37738 5.38083 5.40664 5.43434 5.53296 5.61017 5.62906 5.65073 5.65959 5.68365 5.69283 5.79015 6.31225 6.33187 6.35531 6.40258 6.43698 6.46357 6.50582 6.62070 6.67851 14.54629 49.86204 49.86759 49.87561 49.89774 49.91143 49.93918 49.96065 66.82885 66.83941 66.85054 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 -0.665225 0.475886 0.413880 0.335080 -0.632849 0.370892 -0.833088 0.475083 0.268690 0.299863 -0.678700 0.443093 -0.714045 0.424858 0.284944 -0.574472 0.327055 0.301741 -0.660631 0.318132 0.298918 0.846346 -0.419865 -0.301744 -0.403844 -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 0.699624 0.006733 -0.533224 0.099473 -0.004242 0.054324 -0.043580 0.846346 -0.419865 -0.301744 -0.403844 0.00000 1.00352907e+00 4.07105727e-01 -2.94387713e-01 7.91578212e+01 -4.02948679e-01 7.80530936e+01 -1.51711552e+00 -1.72980861e+00 6.86526586e+01 -5.7015 -0.0007 -0.0004 0.0007 1.6404 2.1665 23.9064 47.1846 57.7829 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 23.8241 47.1830 57.7811 62.2391 75.4545 81.8535 93.9542 115.5303 153.3941 160.0439 176.0889 187.8239 210.1017 234.7366 239.4999 256.9732 293.9297 301.3313 319.4668 343.4164 347.1880 365.3395 388.6629 412.7631 427.8271 445.9145 465.5469 483.6741 495.9262 509.6033 534.0842 625.1038 653.0589 688.2867 736.5265 753.9500 769.3425 800.5426 858.0303 889.6916 911.4927 960.2641 983.6665 1022.4125 1085.4151 1103.1575 1194.2646 1447.7092 1625.6214 1647.9851 1674.0227 1679.0810 1704.2011 1780.2659 1850.6698 2028.0286 2772.6379 2979.2603 3274.7695 3392.0864 3567.2917 3577.1138 3636.8401 3663.7464 3713.8209 3844.9629 3867.3447 3878.7837 3889.0290 7.4589 5.8236 6.9183 6.8268 7.9814 7.1014 6.7876 6.5323 5.3473 6.1906 5.9257 5.8087 4.2998 4.8003 1.1988 7.0155 5.1767 1.2498 4.2760 1.7122 2.1015 3.6659 1.1277 1.4261 2.4724 1.1877 1.3413 1.7779 2.5060 5.5722 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0322903 2.624E-9 1.46E-5 0.1910053 0.2104279 -859.8218624 -859.8209182 -859.888819 -7.1576136,-1.5496931,8.7073067,-4.536613,-2.9791868,2.3689053 C01 [X(B1F3H14O7)] 0.9977542 -0.5137559 0.0033539 -1.1228122 0.174691 0.0572468 0.1895525 -0.9036531 0.151524 0.0913468 0.1302585 -0.8825918 0.9131181 -0.6043022 -0.1169717 -0.6348994 0.8730571 0.1587721 -0.1830716 0.2196341 0.3072064 0.315065 -0.0679714 0.2351865 -0.0588717 0.4356824 -0.2722402 0.2436688 -0.3022042 1.0472313 0.4067509 -0.0109108 0.1224242 -0.0031702 0.2193491 -0.0099018 0.129783 -0.0014214 0.5699711 -0.7766339 0.0976252 0.1115834 0.0916727 -0.7707882 0.1440571 0.1361127 0.131389 -0.581649 0.2689824 -0.1324511 0.0344317 -0.1534278 0.6648394 -0.2114739 0.0111206 -0.1564967 0.3453698 -0.9099591 -0.1698072 -0.1680569 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0.0769233 -0.0731324 0.0364706 0.3762477 -0.0957972 -0.0720698 -0.1059311 0.3374884 -0.7410733 0.0996836 0.0690263 0.0757053 -0.6197203 0.0850469 0.058538 0.0655762 -0.750527 0.3045931 -0.0434634 -0.0456393 -0.0185996 0.2610272 -0.0650819 -0.0110634 -0.0352048 0.2923723 0.5504993 0.0058452 -0.2293642 0.0243084 0.2676108 -0.0685616 -0.2437182 -0.0517394 0.4767382 1.9463541 0.0393771 0.0273176 0.0701256 1.7259529 -0.03705 0.065687 -0.1068979 1.8583519 -0.8764304 0.1721452 0.2892902 0.1970281 -0.624271 -0.1404918 0.3120293 -0.1205816 -0.7346768 -0.9920225 -0.2707117 0.0597192 -0.3055146 -0.6084523 0.0449901 0.0416154 0.0405372 -0.4939632 -0.5994019 0.0264119 -0.0299523 0.0056477 -0.8756691 0.3179407 -0.0236028 0.3367105 -0.7189774 77.9727044|-2.3588621|74.018159|-1.6273188|-5.015652|73.87271 0.000037098 -0.000021692 -0.000020053 -0.000040724 0.000041095 0.000025622 -0.000006137 0.000008588 -0.000005378 0.000008253 0.000001832 0.000011068 -0.000011423 0.000009117 -0.000007904 0.000005170 -0.000018175 0.000000967 -0.000005327 -0.000008195 -0.000007001 -0.000028561 -0.000004912 0.000007586 0.000001610 -0.000005631 0.000000818 0.000005958 0.000016893 -0.000005664 0.000015696 -0.000029058 -0.000010006 0.000005264 0.000016191 -0.000006087 -0.000025547 -0.000007476 0.000010330 0.000018223 -0.000004111 -0.000008439 0.000007848 0.000004861 0.000001822 -0.000007099 0.000001245 -0.000002077 0.000007603 0.000000877 0.000003904 0.000000637 0.000000924 0.000006390 -0.000001652 0.000007536 0.000000860 0.000003529 -0.000003058 0.000002216 -0.000013644 -0.000001029 -0.000015759 0.000037330 -0.000028642 0.000028458 -0.000003280 0.000010500 0.000006625 -0.000009143 -0.000004413 -0.000003712 -0.000001684 0.000016730 -0.000014583 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:1.0095,1.8626,.7044;1.7591,1.1278,.492;.7738,2.2818,-.1972;2.4215,-.0708,-.8544;-.3005,-1.97,2.1684;-.629,-1.0923,1.8904;-1.1622,.534,1.1973;.1697,1.3754,.9945;-.8786,-2.5988,1.7236;-1.8154,.9338,1.7824;2.6783,.1568,.0579;2.6287,-.6766,.5948;2.3166,-2.0412,1.5056;1.3716,-2.0922,1.7867;2.85,-2.3069,2.2597;.2995,2.592,-1.6589;.6923,1.8784,-2.1923;-.647,2.3705,-1.619;1.2227,-.0111,-2.3497;1.3478,-.4904,-3.1748;.4243,-.3814,-1.9222;-1.7986,.1509,-.0966;-.8323,-.667,-.762;-2.9693,-.5437,.1239;-2.0261,1.306,-.8855; 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 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:1.0095,1.8626,.7044;1.7591,1.1278,.492;.7738,2.2818,-.1972;2.4215,-.0708,-.8544;-.3005,-1.97,2.1684;-.629,-1.0923,1.8904;-1.1622,.534,1.1973;.1697,1.3754,.9945;-.8786,-2.5988,1.7236;-1.8154,.9338,1.7824;2.6783,.1568,.0579;2.6287,-.6766,.5948;2.3166,-2.0412,1.5056;1.3716,-2.0922,1.7867;2.85,-2.3069,2.2597;.2995,2.592,-1.6589;.6923,1.8784,-2.1923;-.647,2.3705,-1.619;1.2227,-.0111,-2.3497;1.3478,-.4904,-3.1748;.4243,-.3814,-1.9222;-1.7986,.1509,-.0966;-.8323,-.667,-.762;-2.9693,-.5437,.1239;-2.0261,1.306,-.8855; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.1956525857 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) -0.0269560324 0.000000 1.070996 0.000000 1.021868 1.666594 0.000000 2.856890 1.920468 2.946421 0.000000 4.306775 4.080293 4.982788 4.489262 0.000000 3.580878 3.547904 4.208401 4.228862 0.977570 0.000000 2.593176 3.063408 2.957687 4.173555 2.820585 1.846477 0.000000 1.013288 1.685222 1.614543 3.252733 3.576408 2.744068 1.588446 0.000000 4.950561 4.728875 5.499145 4.891610 0.963015 1.536166 3.189356 4.174293 0.000000 3.163038 3.805276 3.527083 5.090534 3.297888 2.350336 0.963759 2.180958 3.655189 0.000000 2.472348 1.405719 2.864853 0.974677 4.224985 3.982025 4.023669 2.941892 4.797859 4.875515 0.000000 3.013511 2.005599 3.580439 1.584259 3.567821 3.530474 4.024873 3.227479 4.155772 4.873777 0.992575 0.000000 4.194057 3.373521 4.895708 3.076205 2.700681 3.118567 4.339259 4.067329 3.250861 5.099100 2.656662 1.670091 0.000000 4.116165 3.492094 4.839924 3.487650 1.719419 2.238971 3.696539 3.754443 2.307373 4.394695 3.123166 2.237187 0.987297 0.000000 4.815705 4.013944 5.603823 3.857619 3.169790 3.703434 5.029658 4.726893 3.778272 5.700513 3.308659 2.340716 0.961114 1.567053 0.000000 2.573177 2.983388 1.567684 3.498636 5.984943 5.199358 3.811785 2.921868 6.306619 4.366345 3.812571 4.602955 5.962287 5.912911 6.771927 0.000000 2.914074 2.984451 2.037078 2.929065 5.900104 5.219129 4.090979 3.268284 6.152027 4.793675 3.459925 4.247924 5.628134 5.662073 6.480146 0.973671 0.000000 2.898307 3.433675 2.011989 3.995048 5.770979 4.930215 3.401420 2.913347 5.993386 3.872838 4.332401 4.991528 6.165161 5.965634 7.010792 0.972902 1.537745 0.000000 3.589490 3.108164 3.176850 1.917554 5.154667 4.751491 4.308882 3.770273 5.263428 5.215129 2.818486 3.330147 4.492420 4.632833 5.400550 2.847042 1.968838 3.114771 0.000000 4.549700 4.029086 4.108612 2.591030 5.784057 5.470503 5.144401 4.717198 5.778962 6.050469 3.555222 3.985596 5.024929 5.213692 5.923696 3.591396 2.646936 3.818983 0.962337 0.000000 3.503928 3.144540 3.192270 2.285971 4.447688 4.018848 3.617543 3.414431 4.461678 4.524446 3.048105 3.358805 4.252748 4.192863 5.203850 2.987643 2.291617 2.968629 0.978383 1.559994 0.000000 3.384789 3.736053 3.341863 4.293320 3.445704 2.619495 1.491952 2.562027 3.423555 2.035687 4.479503 4.556681 4.930265 4.316048 5.762166 3.577883 3.685168 2.927482 3.772347 4.448135 2.925308 0.000000 3.455639 3.392534 3.404996 3.309275 3.250774 2.693949 2.321640 2.874093 3.148362 3.162756 3.697949 3.717404 4.116563 3.658392 5.037772 3.564587 3.293817 3.161516 2.678425 3.256612 1.734009 1.430173 0.000000 4.685957 5.028680 4.700817 5.499254 3.651972 2.983035 2.362017 3.780774 3.339719 2.503039 5.691233 5.619332 5.665065 4.899595 6.444781 4.867832 4.963738 4.113779 4.896432 5.433352 3.966057 1.379039 2.316643 0.000000 3.471664 4.032013 3.043941 4.655916 4.799557 3.925425 2.383319 2.891497 4.834395 2.701992 4.933688 5.271460 5.981631 5.498358 6.835287 2.767726 3.070027 1.890262 3.799069 4.455407 3.150622 1.417092 2.309310 2.308618 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:.1548,1.2205,1.7692;.9966,1.4626,1.153;-.6267,1.7576,1.3883;1.5237,2.0139,-.6096;1.8103,-2.4039,.1349;.9925,-2.0276,.5161;-.5441,-1.1846,1.0972;-.0861,.251,1.5998;1.5175,-2.8775,-.6509;-.9796,-1.7321,1.76;1.9899,1.8163,.2232;2.6179,1.07,.0396;3.4899,-.3245,-.2507;2.9412,-1.1369,-.1337;4.3474,-.5038,.1445;-1.7701,2.377,.5128;-1.3414,2.5611,-.3418;-2.3359,1.6051,.3378;-.0387,2.0353,-1.7212;-.0551,2.3146,-2.642;-.2502,1.0802,-1.7084;-1.3748,-1.1184,-.1403;-.5262,-.5313,-1.1306;-1.7823,-2.3798,-.5206;-2.483,-.2596,.0652; 0.7317702 0.6364435 0.4436336 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= 1.43D-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 -860.032290257403 -860.032290257 1 8.574100185825e+02 -3.680382582522e+03 1.142771577129e+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. PT51.600S Tue Apr 25 01:52:09 2023 -24.65599 -24.64724 -24.63611 -19.19209 -19.16971 -19.15328 -19.15212 -19.15004 -19.14071 -19.14031 -6.86430 -1.20415 -1.16346 -1.15618 -1.10008 -1.05938 -1.04597 -1.03967 -1.03855 -1.02699 -1.01955 -0.59999 -0.59709 -0.58900 -0.58051 -0.56551 -0.56158 -0.55623 -0.55069 -0.53074 -0.50891 -0.50419 -0.46600 -0.45201 -0.44426 -0.43473 -0.43069 -0.42048 -0.41848 -0.41003 -0.39875 -0.39412 -0.38739 -0.37269 -0.37042 -0.36538 -0.35106 -0.34867 -0.34403 -0.33795 -0.33642 -0.02304 -0.00134 0.01355 0.02960 0.04428 0.05520 0.07186 0.07848 0.08899 0.09753 0.10358 0.11843 0.12188 0.12966 0.13797 0.14031 0.14432 0.15209 0.15510 0.16546 0.17187 0.17812 0.19265 0.19445 0.19796 0.20204 0.20610 0.21730 0.22156 0.22991 0.23575 0.23931 0.24079 0.24803 0.25971 0.26053 0.26711 0.27062 0.27259 0.27815 0.28592 0.28754 0.29066 0.30117 0.31219 0.31430 0.32847 0.33279 0.34516 0.35388 0.36431 0.37078 0.39523 0.40167 0.41230 0.43146 0.44914 0.45331 0.47659 0.48066 0.48896 0.49561 0.50138 0.50693 0.51551 0.51770 0.54655 0.55353 0.56663 0.57092 0.57966 0.59228 0.59637 0.61113 0.62120 0.63172 0.63318 0.64991 0.66160 0.74801 0.91126 0.92943 0.93647 0.94374 0.95169 0.96286 0.97034 0.99253 0.99781 1.00046 1.00573 1.01032 1.02649 1.02775 1.03437 1.04672 1.05989 1.08153 1.09789 1.10782 1.12559 1.14941 1.18408 1.19471 1.22090 1.23410 1.26948 1.27702 1.28359 1.29484 1.30936 1.31290 1.32243 1.33461 1.34283 1.35677 1.37296 1.37520 1.38937 1.40312 1.41613 1.42266 1.42665 1.44743 1.45590 1.46548 1.46879 1.47933 1.50937 1.51406 1.52454 1.53511 1.54816 1.56249 1.57353 1.59235 1.61561 1.62969 1.63917 1.66816 1.67459 1.69403 1.73028 1.74334 1.75082 1.76242 1.79731 1.82478 1.85904 1.95335 1.99046 2.00179 2.01344 2.02371 2.06217 2.07975 2.13453 2.15443 2.17212 2.20217 2.21916 2.24371 2.27479 2.29261 2.31605 2.34706 2.37739 2.41749 2.42715 2.44897 2.47275 2.48070 2.55675 2.61741 2.63841 2.66445 2.68655 2.70404 2.71180 2.75673 2.76562 2.79071 2.84029 2.90825 3.04791 3.05900 3.08896 3.09360 3.10707 3.11823 3.12058 3.14880 3.15734 3.16106 3.18523 3.19106 3.21268 3.27157 3.27918 3.28766 3.29268 3.30965 3.32516 3.33197 3.47452 3.50338 3.65186 3.66481 3.67535 3.71700 3.73544 3.78656 3.80011 3.80636 3.81790 3.83373 3.84631 3.84857 3.86257 3.87543 3.87973 3.89151 3.89560 3.90314 3.91335 3.92812 3.96504 3.98496 4.08688 4.23164 4.25467 4.36611 4.65617 4.66211 4.95204 4.95522 4.97480 4.99191 5.00031 5.10834 5.17225 5.27330 5.33045 5.37738 5.38083 5.40664 5.43434 5.53296 5.61017 5.62906 5.65073 5.65959 5.68365 5.69283 5.79015 6.31225 6.33187 6.35531 6.40258 6.43698 6.46357 6.50582 6.62070 6.67851 14.54629 49.86204 49.86759 49.87561 49.89774 49.91143 49.93918 49.96065 66.82885 66.83941 66.85054 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 -0.665224 0.475886 0.413880 0.335080 -0.632849 0.370892 -0.833088 0.475083 0.268690 0.299864 -0.678700 0.443093 -0.714045 0.424858 0.284944 -0.574472 0.327055 0.301741 -0.660631 0.318132 0.298918 0.846346 -0.419865 -0.301744 -0.403844 -0.00000 2.5507 1.0348 -0.7483 2.8525 -70.3178 -72.0351 -59.8354 -5.1074 -1.3726 -10.4383 -2.9217 -4.6390 7.5607 -5.1074 -1.3726 -10.4383 53.9049 -7.4911 -25.9820 6.3049 -6.5637 10.6794 -9.3631 5.8989 -23.9490 14.1636 -1145.4704 -1220.8336 -359.0268 -53.7365 53.9054 0.9811 -38.0379 -5.5988 -80.0887 -489.5021 -304.7076 -215.2322 -17.3896 -29.9322 6.9228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0322903 RMSD=3.660e-09 Dipole=0.9977545,-0.5137555,0.0033541 Quadrupole=-7.157614,-1.5496915,8.7073056,-4.5366115,-2.9791855,2.3689081 PG=C01 [X(B1F3H14O7)] 0 1.0094887323 1.8626269993 0.7044468761 0 1.7591362198 1.1278189943 0.4920377726 0 0.773849384 2.2818078393 -0.197204841 0 2.4215397059 -0.0707788558 -0.8543586899 0 -0.3005049565 -1.9700201772 2.168360739 0 -0.6290394678 -1.0922635822 1.8904206282 0 -1.16224445 0.5340050673 1.19729728 0 0.1697250794 1.3753674818 0.994495665 0 -0.8786126816 -2.5988131556 1.7236027458 0 -1.8154122764 0.9337998378 1.7824196448 0 2.6782646213 0.1568390978 0.0579339899 0 2.628682272 -0.6765531708 0.5947809715 0 2.3166361253 -2.0411607244 1.5056475112 0 1.3715655838 -2.092171444 1.7867069174 0 2.8500129926 -2.3068509179 2.259741223 0 0.2995283268 2.591981866 -1.6588634959 0 0.6923470069 1.8783989803 -2.1922751116 0 -0.6469897298 2.3705086608 -1.6189813928 0 1.2226705989 -0.0111209913 -2.3497408029 0 1.3477904493 -0.4904266885 -3.174788037 0 0.424332318 -0.3814126392 -1.9222217024 0 -1.7985670233 0.1509372125 -0.0966400771 0 -0.8322738196 -0.6669891989 -0.761974529 0 -2.9693069454 -0.543678676 0.1238699189 0 -2.0260643705 1.3059565213 -0.8855165167 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 geom=checkguess=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:1.0095,1.8626,.7044;1.7591,1.1278,.492;.7738,2.2818,-.1972;2.4215,-.0708,-.8544;-.3005,-1.97,2.1684;-.629,-1.0923,1.8904;-1.1622,.534,1.1973;.1697,1.3754,.9945;-.8786,-2.5988,1.7236;-1.8154,.9338,1.7824;2.6783,.1568,.0579;2.6287,-.6766,.5948;2.3166,-2.0412,1.5056;1.3716,-2.0922,1.7867;2.85,-2.3069,2.2597;.2995,2.592,-1.6589;.6923,1.8784,-2.1923;-.647,2.3705,-1.619;1.2227,-.0111,-2.3497;1.3478,-.4904,-3.1748;.4243,-.3814,-1.9222;-1.7986,.1509,-.0966;-.8323,-.667,-.762;-2.9693,-.5437,.1239;-2.0261,1.306,-.8855; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.1956525857 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) -0.0269560324 0.000000 1.070996 0.000000 1.021868 1.666594 0.000000 2.856890 1.920468 2.946421 0.000000 4.306775 4.080293 4.982788 4.489262 0.000000 3.580878 3.547904 4.208401 4.228862 0.977570 0.000000 2.593176 3.063408 2.957687 4.173555 2.820585 1.846477 0.000000 1.013288 1.685222 1.614543 3.252733 3.576408 2.744068 1.588446 0.000000 4.950561 4.728875 5.499145 4.891610 0.963015 1.536166 3.189356 4.174293 0.000000 3.163038 3.805276 3.527083 5.090534 3.297888 2.350336 0.963759 2.180958 3.655189 0.000000 2.472348 1.405719 2.864853 0.974677 4.224985 3.982025 4.023669 2.941892 4.797859 4.875515 0.000000 3.013511 2.005599 3.580439 1.584259 3.567821 3.530474 4.024873 3.227479 4.155772 4.873777 0.992575 0.000000 4.194057 3.373521 4.895708 3.076205 2.700681 3.118567 4.339259 4.067329 3.250861 5.099100 2.656662 1.670091 0.000000 4.116165 3.492094 4.839924 3.487650 1.719419 2.238971 3.696539 3.754443 2.307373 4.394695 3.123166 2.237187 0.987297 0.000000 4.815705 4.013944 5.603823 3.857619 3.169790 3.703434 5.029658 4.726893 3.778272 5.700513 3.308659 2.340716 0.961114 1.567053 0.000000 2.573177 2.983388 1.567684 3.498636 5.984943 5.199358 3.811785 2.921868 6.306619 4.366345 3.812571 4.602955 5.962287 5.912911 6.771927 0.000000 2.914074 2.984451 2.037078 2.929065 5.900104 5.219129 4.090979 3.268284 6.152027 4.793675 3.459925 4.247924 5.628134 5.662073 6.480146 0.973671 0.000000 2.898307 3.433675 2.011989 3.995048 5.770979 4.930215 3.401420 2.913347 5.993386 3.872838 4.332401 4.991528 6.165161 5.965634 7.010792 0.972902 1.537745 0.000000 3.589490 3.108164 3.176850 1.917554 5.154667 4.751491 4.308882 3.770273 5.263428 5.215129 2.818486 3.330147 4.492420 4.632833 5.400550 2.847042 1.968838 3.114771 0.000000 4.549700 4.029086 4.108612 2.591030 5.784057 5.470503 5.144401 4.717198 5.778962 6.050469 3.555222 3.985596 5.024929 5.213692 5.923696 3.591396 2.646936 3.818983 0.962337 0.000000 3.503928 3.144540 3.192270 2.285971 4.447688 4.018848 3.617543 3.414431 4.461678 4.524446 3.048105 3.358805 4.252748 4.192863 5.203850 2.987643 2.291617 2.968629 0.978383 1.559994 0.000000 3.384789 3.736053 3.341863 4.293320 3.445704 2.619495 1.491952 2.562027 3.423555 2.035687 4.479503 4.556681 4.930265 4.316048 5.762166 3.577883 3.685168 2.927482 3.772347 4.448135 2.925308 0.000000 3.455639 3.392534 3.404996 3.309275 3.250774 2.693949 2.321640 2.874093 3.148362 3.162756 3.697949 3.717404 4.116563 3.658392 5.037772 3.564587 3.293817 3.161516 2.678425 3.256612 1.734009 1.430173 0.000000 4.685957 5.028680 4.700817 5.499254 3.651972 2.983035 2.362017 3.780774 3.339719 2.503039 5.691233 5.619332 5.665065 4.899595 6.444781 4.867832 4.963738 4.113779 4.896432 5.433352 3.966057 1.379039 2.316643 0.000000 3.471664 4.032013 3.043941 4.655916 4.799557 3.925425 2.383319 2.891497 4.834395 2.701992 4.933688 5.271460 5.981631 5.498358 6.835287 2.767726 3.070027 1.890262 3.799069 4.455407 3.150622 1.417092 2.309310 2.308618 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:.1548,1.2205,1.7692;.9966,1.4626,1.153;-.6267,1.7576,1.3883;1.5237,2.0139,-.6096;1.8103,-2.4039,.1349;.9925,-2.0276,.5161;-.5441,-1.1846,1.0972;-.0861,.251,1.5998;1.5175,-2.8775,-.6509;-.9796,-1.7321,1.76;1.9899,1.8163,.2232;2.6179,1.07,.0396;3.4899,-.3245,-.2507;2.9412,-1.1369,-.1337;4.3474,-.5038,.1445;-1.7701,2.377,.5128;-1.3414,2.5611,-.3418;-2.3359,1.6051,.3378;-.0387,2.0353,-1.7212;-.0551,2.3146,-2.642;-.2502,1.0802,-1.7084;-1.3748,-1.1184,-.1403;-.5262,-.5313,-1.1306;-1.7823,-2.3798,-.5206;-2.483,-.2596,.0652; 0.7317702 0.6364435 0.4436336 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= 1.43D-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 -860.032290257403 -860.032290257 1 8.574100185825e+02 -3.680382582522e+03 1.142771577129e+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 7.6806 161.43 0.0359 0.000 50 52 0.12509 51 52 0.64691 51 53 -0.18353 51 54 0.13934 -859.750034419 2 Singlet-A 7.7952 159.05 0.0186 0.000 50 52 0.64856 50 54 0.18149 50 55 0.10044 51 52 -0.13413 3 Singlet-A 7.8440 158.06 0.0291 0.000 48 52 -0.11801 49 52 0.64969 49 53 -0.18293 4 Singlet-A 8.0510 154.00 0.0730 0.000 48 52 0.65214 48 53 0.11504 49 52 0.13655 49 53 0.10014 5 Singlet-A 8.1241 152.61 0.0464 0.000 46 52 0.11211 47 52 0.65839 48 52 -0.12326 6 Singlet-A 8.2755 149.82 0.0080 0.000 46 52 0.59807 46 53 0.27494 47 52 -0.14610 7 Singlet-A 8.4493 146.74 0.0059 0.000 51 52 0.22393 51 53 0.62557 51 54 -0.15640 8 Singlet-A 8.5047 145.78 0.0046 0.000 47 52 -0.10272 49 53 -0.12600 50 52 0.16347 50 53 0.52458 50 54 -0.32008 50 55 -0.16270 9 Singlet-A 8.5409 145.17 0.0087 0.000 48 52 -0.11397 48 53 -0.10032 49 52 0.18722 49 53 0.61497 49 54 0.12514 50 53 0.10023 10 Singlet-A 8.6069 144.05 0.0326 0.000 45 52 0.66129 45 53 -0.15622 11 Singlet-A 8.6635 143.11 0.0134 0.000 50 52 -0.14074 50 53 0.42089 50 54 0.39401 50 55 0.24001 50 57 0.13171 51 53 -0.10352 51 54 -0.18296 12 Singlet-A 8.6920 142.64 0.0101 0.000 44 52 -0.33331 48 53 0.12146 50 54 0.15170 51 53 0.18821 51 54 0.51246 13 Singlet-A 8.7008 142.50 0.0047 0.000 44 52 0.52780 48 53 -0.25677 51 54 0.32083 14 Singlet-A 8.7639 141.47 0.0016 0.000 44 52 0.29641 48 52 -0.10390 48 53 0.60750 49 53 0.12184 15 Singlet-A 8.8462 140.16 0.0029 0.000 47 53 0.67249 16 Singlet-A 8.9464 138.58 0.0048 0.000 43 52 -0.23262 48 54 -0.10630 49 53 -0.12829 49 54 0.60119 51 55 -0.11662 17 Singlet-A 9.0567 136.90 0.0102 0.000 43 52 0.26095 49 54 0.23230 50 55 0.10532 51 55 0.55620 51 57 0.12650 18 Singlet-A 9.1199 135.95 0.0134 0.000 43 52 -0.14098 46 52 -0.27478 46 53 0.57640 51 55 0.13564 19 Singlet-A 9.1314 135.78 0.0050 0.000 43 52 0.53758 46 53 0.17846 48 54 0.10179 49 54 0.13969 51 55 -0.29461 20 Singlet-A 9.1708 135.19 0.0132 0.000 43 52 -0.10470 47 54 -0.22768 48 54 0.54320 48 56 0.10868 50 54 -0.18197 50 55 0.23006 PT3329.300S Tue Apr 25 01:59:21 2023 -24.65599 -24.64724 -24.63611 -19.19209 -19.16971 -19.15328 -19.15212 -19.15004 -19.14071 -19.14031 -6.86430 -1.20415 -1.16346 -1.15618 -1.10008 -1.05938 -1.04597 -1.03967 -1.03855 -1.02699 -1.01955 -0.59999 -0.59709 -0.58900 -0.58051 -0.56551 -0.56158 -0.55623 -0.55069 -0.53074 -0.50891 -0.50419 -0.46600 -0.45201 -0.44426 -0.43473 -0.43069 -0.42048 -0.41848 -0.41003 -0.39875 -0.39412 -0.38739 -0.37269 -0.37042 -0.36538 -0.35106 -0.34867 -0.34403 -0.33795 -0.33642 -0.02304 -0.00134 0.01355 0.02960 0.04428 0.05520 0.07186 0.07848 0.08899 0.09753 0.10358 0.11843 0.12188 0.12966 0.13797 0.14031 0.14432 0.15209 0.15510 0.16546 0.17187 0.17812 0.19265 0.19445 0.19796 0.20204 0.20610 0.21730 0.22156 0.22991 0.23575 0.23931 0.24079 0.24803 0.25971 0.26053 0.26711 0.27062 0.27259 0.27815 0.28592 0.28754 0.29066 0.30117 0.31219 0.31430 0.32847 0.33279 0.34516 0.35388 0.36431 0.37078 0.39523 0.40167 0.41230 0.43146 0.44914 0.45331 0.47659 0.48066 0.48896 0.49561 0.50138 0.50693 0.51551 0.51770 0.54655 0.55353 0.56663 0.57092 0.57966 0.59228 0.59637 0.61113 0.62120 0.63172 0.63318 0.64991 0.66160 0.74801 0.91126 0.92943 0.93647 0.94374 0.95169 0.96286 0.97034 0.99253 0.99781 1.00046 1.00573 1.01032 1.02649 1.02775 1.03437 1.04672 1.05989 1.08153 1.09789 1.10782 1.12559 1.14941 1.18408 1.19471 1.22090 1.23410 1.26948 1.27702 1.28359 1.29484 1.30936 1.31290 1.32243 1.33461 1.34283 1.35677 1.37296 1.37520 1.38937 1.40312 1.41613 1.42266 1.42665 1.44743 1.45590 1.46548 1.46879 1.47933 1.50937 1.51406 1.52454 1.53511 1.54816 1.56249 1.57353 1.59235 1.61561 1.62969 1.63917 1.66816 1.67459 1.69403 1.73028 1.74334 1.75082 1.76242 1.79731 1.82478 1.85904 1.95335 1.99046 2.00179 2.01344 2.02371 2.06217 2.07975 2.13453 2.15443 2.17212 2.20217 2.21916 2.24371 2.27479 2.29261 2.31605 2.34706 2.37739 2.41749 2.42715 2.44897 2.47275 2.48070 2.55675 2.61741 2.63841 2.66445 2.68655 2.70404 2.71180 2.75673 2.76562 2.79071 2.84029 2.90825 3.04791 3.05900 3.08896 3.09360 3.10707 3.11823 3.12058 3.14880 3.15734 3.16106 3.18523 3.19106 3.21268 3.27157 3.27918 3.28766 3.29268 3.30965 3.32516 3.33197 3.47452 3.50338 3.65186 3.66481 3.67535 3.71700 3.73544 3.78656 3.80011 3.80636 3.81790 3.83373 3.84631 3.84857 3.86257 3.87543 3.87973 3.89151 3.89560 3.90314 3.91335 3.92812 3.96504 3.98496 4.08688 4.23164 4.25467 4.36611 4.65617 4.66211 4.95204 4.95522 4.97480 4.99191 5.00031 5.10834 5.17225 5.27330 5.33045 5.37738 5.38083 5.40664 5.43434 5.53296 5.61017 5.62906 5.65073 5.65959 5.68365 5.69283 5.79015 6.31225 6.33187 6.35531 6.40258 6.43698 6.46357 6.50582 6.62070 6.67851 14.54629 49.86204 49.86759 49.87561 49.89774 49.91143 49.93918 49.96065 66.82885 66.83941 66.85054 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 -0.665224 0.475886 0.413880 0.335080 -0.632849 0.370892 -0.833088 0.475083 0.268690 0.299864 -0.678700 0.443093 -0.714045 0.424858 0.284944 -0.574472 0.327055 0.301741 -0.660631 0.318132 0.298918 0.846346 -0.419865 -0.301744 -0.403844 0.00000 2.5507 1.0348 -0.7483 2.8525 -70.3178 -72.0351 -59.8354 -5.1074 -1.3726 -10.4383 -2.9217 -4.6390 7.5607 -5.1074 -1.3726 -10.4383 53.9049 -7.4911 -25.9820 6.3049 -6.5637 10.6794 -9.3631 5.8989 -23.9490 14.1636 -1145.4704 -1220.8336 -359.0268 -53.7365 53.9054 0.9811 -38.0379 -5.5988 -80.0887 -489.5021 -304.7076 -215.2322 -17.3896 -29.9322 6.9228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0322903 RMSD=3.660e-09 PG=C01 [X(B1F3H14O7)] 0 1.0094887323 1.8626269993 0.7044468761 0 1.7591362198 1.1278189943 0.4920377726 0 0.773849384 2.2818078393 -0.197204841 0 2.4215397059 -0.0707788558 -0.8543586899 0 -0.3005049565 -1.9700201772 2.168360739 0 -0.6290394678 -1.0922635822 1.8904206282 0 -1.16224445 0.5340050673 1.19729728 0 0.1697250794 1.3753674818 0.994495665 0 -0.8786126816 -2.5988131556 1.7236027458 0 -1.8154122764 0.9337998378 1.7824196448 0 2.6782646213 0.1568390978 0.0579339899 0 2.628682272 -0.6765531708 0.5947809715 0 2.3166361253 -2.0411607244 1.5056475112 0 1.3715655838 -2.092171444 1.7867069174 0 2.8500129926 -2.3068509179 2.259741223 0 0.2995283268 2.591981866 -1.6588634959 0 0.6923470069 1.8783989803 -2.1922751116 0 -0.6469897298 2.3705086608 -1.6189813928 0 1.2226705989 -0.0111209913 -2.3497408029 0 1.3477904493 -0.4904266885 -3.174788037 0 0.424332318 -0.3814126392 -1.9222217024 0 -1.7985670233 0.1509372125 -0.0966400771 0 -0.8322738196 -0.6669891989 -0.761974529 0 -2.9693069454 -0.543678676 0.1238699189 0 -2.0260643705 1.3059565213 -0.8855165167 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 geom=checkguess=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:1.0095,1.8626,.7044;1.7591,1.1278,.492;.7738,2.2818,-.1972;2.4215,-.0708,-.8544;-.3005,-1.97,2.1684;-.629,-1.0923,1.8904;-1.1622,.534,1.1973;.1697,1.3754,.9945;-.8786,-2.5988,1.7236;-1.8154,.9338,1.7824;2.6783,.1568,.0579;2.6287,-.6766,.5948;2.3166,-2.0412,1.5056;1.3716,-2.0922,1.7867;2.85,-2.3069,2.2597;.2995,2.592,-1.6589;.6923,1.8784,-2.1923;-.647,2.3705,-1.619;1.2227,-.0111,-2.3497;1.3478,-.4904,-3.1748;.4243,-.3814,-1.9222;-1.7986,.1509,-.0966;-.8323,-.667,-.762;-2.9693,-.5437,.1239;-2.0261,1.306,-.8855; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 820.1956525857 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) -0.0269560324 0.000000 1.070996 0.000000 1.021868 1.666594 0.000000 2.856890 1.920468 2.946421 0.000000 4.306775 4.080293 4.982788 4.489262 0.000000 3.580878 3.547904 4.208401 4.228862 0.977570 0.000000 2.593176 3.063408 2.957687 4.173555 2.820585 1.846477 0.000000 1.013288 1.685222 1.614543 3.252733 3.576408 2.744068 1.588446 0.000000 4.950561 4.728875 5.499145 4.891610 0.963015 1.536166 3.189356 4.174293 0.000000 3.163038 3.805276 3.527083 5.090534 3.297888 2.350336 0.963759 2.180958 3.655189 0.000000 2.472348 1.405719 2.864853 0.974677 4.224985 3.982025 4.023669 2.941892 4.797859 4.875515 0.000000 3.013511 2.005599 3.580439 1.584259 3.567821 3.530474 4.024873 3.227479 4.155772 4.873777 0.992575 0.000000 4.194057 3.373521 4.895708 3.076205 2.700681 3.118567 4.339259 4.067329 3.250861 5.099100 2.656662 1.670091 0.000000 4.116165 3.492094 4.839924 3.487650 1.719419 2.238971 3.696539 3.754443 2.307373 4.394695 3.123166 2.237187 0.987297 0.000000 4.815705 4.013944 5.603823 3.857619 3.169790 3.703434 5.029658 4.726893 3.778272 5.700513 3.308659 2.340716 0.961114 1.567053 0.000000 2.573177 2.983388 1.567684 3.498636 5.984943 5.199358 3.811785 2.921868 6.306619 4.366345 3.812571 4.602955 5.962287 5.912911 6.771927 0.000000 2.914074 2.984451 2.037078 2.929065 5.900104 5.219129 4.090979 3.268284 6.152027 4.793675 3.459925 4.247924 5.628134 5.662073 6.480146 0.973671 0.000000 2.898307 3.433675 2.011989 3.995048 5.770979 4.930215 3.401420 2.913347 5.993386 3.872838 4.332401 4.991528 6.165161 5.965634 7.010792 0.972902 1.537745 0.000000 3.589490 3.108164 3.176850 1.917554 5.154667 4.751491 4.308882 3.770273 5.263428 5.215129 2.818486 3.330147 4.492420 4.632833 5.400550 2.847042 1.968838 3.114771 0.000000 4.549700 4.029086 4.108612 2.591030 5.784057 5.470503 5.144401 4.717198 5.778962 6.050469 3.555222 3.985596 5.024929 5.213692 5.923696 3.591396 2.646936 3.818983 0.962337 0.000000 3.503928 3.144540 3.192270 2.285971 4.447688 4.018848 3.617543 3.414431 4.461678 4.524446 3.048105 3.358805 4.252748 4.192863 5.203850 2.987643 2.291617 2.968629 0.978383 1.559994 0.000000 3.384789 3.736053 3.341863 4.293320 3.445704 2.619495 1.491952 2.562027 3.423555 2.035687 4.479503 4.556681 4.930265 4.316048 5.762166 3.577883 3.685168 2.927482 3.772347 4.448135 2.925308 0.000000 3.455639 3.392534 3.404996 3.309275 3.250774 2.693949 2.321640 2.874093 3.148362 3.162756 3.697949 3.717404 4.116563 3.658392 5.037772 3.564587 3.293817 3.161516 2.678425 3.256612 1.734009 1.430173 0.000000 4.685957 5.028680 4.700817 5.499254 3.651972 2.983035 2.362017 3.780774 3.339719 2.503039 5.691233 5.619332 5.665065 4.899595 6.444781 4.867832 4.963738 4.113779 4.896432 5.433352 3.966057 1.379039 2.316643 0.000000 3.471664 4.032013 3.043941 4.655916 4.799557 3.925425 2.383319 2.891497 4.834395 2.701992 4.933688 5.271460 5.981631 5.498358 6.835287 2.767726 3.070027 1.890262 3.799069 4.455407 3.150622 1.417092 2.309310 2.308618 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:.1548,1.2205,1.7692;.9966,1.4626,1.153;-.6267,1.7576,1.3883;1.5237,2.0139,-.6096;1.8103,-2.4039,.1349;.9925,-2.0276,.5161;-.5441,-1.1846,1.0972;-.0861,.251,1.5998;1.5175,-2.8775,-.6509;-.9796,-1.7321,1.76;1.9899,1.8163,.2232;2.6179,1.07,.0396;3.4899,-.3245,-.2507;2.9412,-1.1369,-.1337;4.3474,-.5038,.1445;-1.7701,2.377,.5128;-1.3414,2.5611,-.3418;-2.3359,1.6051,.3378;-.0387,2.0353,-1.7212;-.0551,2.3146,-2.642;-.2502,1.0802,-1.7084;-1.3748,-1.1184,-.1403;-.5262,-.5313,-1.1306;-1.7823,-2.3798,-.5206;-2.483,-.2596,.0652; 0.7317702 0.6364435 0.4436336 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 4.47D-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= 621 615 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.037842667137 -860.076197881203 -0.038355214066 -860.076391499268 -0.000193618065 -860.076692528219 -0.000301028951 -860.076709239219 -0.000016711001 -860.076710568149 -0.000001328930 -860.076710673053 -0.000000104903 -860.076710687847 -0.000000014794 -860.076710687942 -0.000000000095 -860.076710688052 -0.000000000110 -860.076710688 10 8.572775423001e+02 -3.680622282639e+03 1.143099333097e+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. PT1490.600S Tue Apr 25 02:02:34 2023 -24.65198 -24.64357 -24.63303 -19.19034 -19.16682 -19.15195 -19.14933 -19.14803 -19.13952 -19.13937 -6.85214 -1.19848 -1.15851 -1.15138 -1.09719 -1.05561 -1.04362 -1.03698 -1.03529 -1.02362 -1.01718 -0.59649 -0.59280 -0.58632 -0.57642 -0.56323 -0.55833 -0.55394 -0.54818 -0.52630 -0.50414 -0.49962 -0.46403 -0.45033 -0.44249 -0.43286 -0.42884 -0.41913 -0.41578 -0.40772 -0.39701 -0.39163 -0.38621 -0.37040 -0.36797 -0.36323 -0.35078 -0.34782 -0.34171 -0.33771 -0.33581 -0.02218 -0.00109 0.01333 0.02891 0.04392 0.05423 0.07070 0.07750 0.08857 0.09593 0.10152 0.11699 0.12091 0.12781 0.13495 0.13838 0.14296 0.15007 0.15366 0.16305 0.17028 0.17402 0.18839 0.19288 0.19426 0.19807 0.20126 0.21404 0.21654 0.22295 0.22968 0.23395 0.23661 0.24440 0.24985 0.25706 0.25815 0.26059 0.26869 0.27015 0.27618 0.28131 0.28564 0.29233 0.30034 0.30591 0.31531 0.32496 0.33540 0.34489 0.35465 0.35842 0.37940 0.38779 0.39613 0.40310 0.42409 0.43113 0.43831 0.44353 0.45794 0.46521 0.47287 0.47633 0.48247 0.48530 0.49626 0.50326 0.51268 0.52470 0.52991 0.53966 0.54565 0.55719 0.56429 0.57244 0.57838 0.59186 0.60293 0.60456 0.61966 0.62460 0.63721 0.65091 0.65886 0.66321 0.66887 0.69411 0.70600 0.72065 0.73586 0.74770 0.75613 0.77274 0.78112 0.79192 0.79991 0.81094 0.81524 0.82246 0.83900 0.84883 0.86785 0.88035 0.88374 0.89143 0.89809 0.91032 0.91600 0.92404 0.93496 0.94347 0.94827 0.96543 0.96762 0.97163 0.98490 0.99107 0.99845 1.02102 1.02345 1.03101 1.04055 1.04483 1.05666 1.06337 1.07170 1.07517 1.09230 1.09486 1.10433 1.10536 1.11062 1.12350 1.13816 1.14625 1.15973 1.16569 1.17240 1.18533 1.19114 1.20184 1.21509 1.22884 1.23656 1.24601 1.25420 1.26397 1.28153 1.28344 1.30164 1.30502 1.31557 1.33181 1.33688 1.34915 1.36036 1.36666 1.38190 1.38590 1.39056 1.39671 1.40348 1.41171 1.41906 1.42705 1.43436 1.44865 1.45154 1.45766 1.47421 1.49060 1.50586 1.51692 1.52161 1.53977 1.55440 1.55588 1.57513 1.59115 1.60237 1.61549 1.62220 1.62801 1.64437 1.65870 1.66791 1.67886 1.71132 1.71378 1.72613 1.73260 1.75460 1.77370 1.77951 1.81602 1.82716 1.84750 1.87324 1.88548 1.89110 1.89634 1.92012 1.94805 1.98160 1.99932 2.01204 2.04495 2.05108 2.10021 2.10451 2.15361 2.19493 2.21423 2.22060 2.23072 2.26212 2.28071 2.30650 2.31956 2.37109 2.44064 2.56450 2.58902 2.62303 2.64919 2.67996 2.68816 2.71051 2.73358 2.75123 2.76156 2.77393 2.79706 2.80823 2.84635 2.85910 2.87247 2.91654 2.98538 2.98820 3.01676 3.02419 3.06896 3.10093 3.13973 3.15734 3.17837 3.21140 3.22299 3.23371 3.25397 3.26787 3.28648 3.29925 3.31494 3.33223 3.34429 3.35651 3.36146 3.39427 3.40556 3.41209 3.42583 3.42758 3.44331 3.45292 3.46527 3.47866 3.49002 3.49937 3.51239 3.51930 3.53161 3.54149 3.56961 3.57188 3.60065 3.65384 3.76000 3.77134 3.77883 3.79639 3.82151 3.86433 3.90468 3.95672 3.98345 4.00354 4.01554 4.06928 4.07980 4.09350 4.09538 4.14789 4.16295 4.16982 4.20153 4.20934 4.24645 4.25300 4.25615 4.27801 4.30338 4.31460 4.34421 4.36975 4.38894 4.40336 4.57263 4.60819 4.62798 4.63394 4.64562 4.65721 4.67020 4.68412 4.69104 4.70830 4.72418 4.73788 4.74477 4.76327 4.76898 4.81962 4.82277 4.83274 4.83875 4.86233 4.87059 4.90444 4.91485 4.91903 4.95583 4.96004 4.98680 5.00708 5.01192 5.02676 5.03931 5.04846 5.07658 5.08125 5.10408 5.11135 5.11308 5.14388 5.15572 5.16775 5.17764 5.18834 5.21296 5.22831 5.23793 5.25507 5.25876 5.26991 5.27589 5.30054 5.31195 5.32310 5.35383 5.36660 5.37122 5.38347 5.39922 5.41364 5.42083 5.42872 5.43505 5.46030 5.48065 5.49208 5.49758 5.51457 5.51862 5.54748 5.56333 5.58335 5.58640 5.59267 5.60972 5.61426 5.62720 5.67013 5.69106 5.70349 5.71562 5.72287 5.73810 5.77116 5.78110 5.79512 5.80489 5.86557 5.90301 5.92364 5.95431 6.10151 6.41946 6.46340 6.51310 6.52567 6.56513 6.59181 6.64682 6.65167 6.66092 6.66433 6.66573 6.67997 6.71678 6.73044 6.76925 6.78162 6.82489 6.86807 6.88940 6.92085 6.92891 6.93933 6.95493 6.98214 6.98664 6.99241 7.00212 7.00938 7.03336 7.06147 7.07630 7.09748 7.10536 7.15195 7.18635 7.25195 7.34907 7.37080 7.42126 7.44784 7.46342 7.67199 8.03380 8.06122 14.32491 14.35793 14.36648 14.37657 14.38538 14.38698 14.39347 14.39939 14.41010 14.41208 14.41673 14.42348 14.42799 14.43405 14.44359 14.46121 14.46969 14.47572 14.48743 14.50908 14.57939 14.65004 14.65162 14.65526 14.66526 14.67123 14.67495 14.79759 14.88768 14.97288 15.00938 15.03810 15.05034 15.06020 15.07538 16.00570 19.33773 19.35362 19.37083 19.37384 19.38484 19.40619 19.41314 19.44058 19.45504 19.48032 19.52796 19.57673 19.60146 19.63362 19.66259 49.98570 49.99987 50.00707 50.02350 50.03208 50.06137 50.14475 66.99752 67.06605 67.08977 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 -0.789587 0.589529 0.468093 0.321486 -0.683632 0.443504 -1.025914 0.580491 0.245126 0.253966 -0.749646 0.478052 -0.720572 0.474263 0.240280 -0.604726 0.302882 0.315045 -0.635404 0.274717 0.355991 1.108248 -0.442971 -0.398924 -0.400298 -0.00000 2.6105 1.2024 -0.5886 2.9337 -69.6136 -70.9295 -59.4789 -5.0246 -1.4647 -9.8760 -2.9396 -4.2555 7.1951 -5.0246 -1.4647 -9.8760 53.1180 -5.0749 -24.5413 6.5788 -5.8540 10.5702 -8.9683 6.1618 -22.5715 13.4399 -1140.5291 -1208.5551 -357.8471 -51.2332 51.4751 -1.7991 -35.7247 -5.5412 -76.6919 -483.4362 -303.1064 -213.4025 -15.8269 -29.4848 6.8302 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0767107 RMSD=2.521e-09 Dipole=1.0629546,-0.4491926,0.0239606 Quadrupole=-6.9497849,-1.2971532,8.2469381,-4.2698652,-2.94928,2.1975007 PG=C01[X(B1F3H14O7)] 0 1.0094887323 1.8626269993 0.7044468761 0 1.7591362198 1.1278189943 0.4920377726 0 0.773849384 2.2818078393 -0.197204841 0 2.4215397059 -0.0707788558 -0.8543586899 0 -0.3005049565 -1.9700201772 2.168360739 0 -0.6290394678 -1.0922635822 1.8904206282 0 -1.16224445 0.5340050673 1.19729728 0 0.1697250794 1.3753674818 0.994495665 0 -0.8786126816 -2.5988131556 1.7236027458 0 -1.8154122764 0.9337998378 1.7824196448 0 2.6782646213 0.1568390978 0.0579339899 0 2.628682272 -0.6765531708 0.5947809715 0 2.3166361253 -2.0411607244 1.5056475112 0 1.3715655838 -2.092171444 1.7867069174 0 2.8500129926 -2.3068509179 2.259741223 0 0.2995283268 2.591981866 -1.6588634959 0 0.6923470069 1.8783989803 -2.1922751116 0 -0.6469897298 2.3705086608 -1.6189813928 0 1.2226705989 -0.0111209913 -2.3497408029 0 1.3477904493 -0.4904266885 -3.174788037 0 0.424332318 -0.3814126392 -1.9222217024 0 -1.7985670233 0.1509372125 -0.0966400771 0 -0.8322738196 -0.6669891989 -0.761974529 0 -2.9693069454 -0.543678676 0.1238699189 0 -2.0260643705 1.3059565213 -0.8855165167