Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF70 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1031,-.3456,-.6368;.3301,-1.5569,-.1825;-.5623,.4416,.4147;.9154,.3526,-1.3301;-1.2039,-.5838,-1.6351;-2.1075,-1.1912,-1.341;2.2935,.6463,-.5656;1.9998,-.8608,2.4471;3.8779,3.7184,.8514;-4.856,-.9517,1.5452;2.9992,.7778,.1211;3.342,1.7388,.1243;-3.1275,-1.854,-.9932;-3.4699,-1.5919,-.0915;2.5904,.4901,1.0322;-2.9865,-2.8067,-1.0047;3.8628,3.1571,.0711;4.6774,3.3245,-.4119;1.8727,.0709,2.2368;.9247,.1852,2.0885;-3.9242,-1.0983,1.362;-3.4474,-.3562,1.7426;-1.4173,.1525,-2.2197; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141307/Gau-23740.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141307/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #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 basicity/ CONF70 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3643 1.3915 1.4161 1.505 1.6032 1.1278 0.9641 1.2651 0.9934 0.9635 0.9614 0.9609 1.0203 1.0392 1.5118 0.9996 0.9631 1.6008 1.4635 0.9618 0.9662 0.9606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 6 4 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 7 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 11 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.8205 111.8624 108.2196 109.1669 110.4517 106.2206 118.3675 119.8845 116.3052 113.0915 164.7032 111.4442 106.8595 112.9647 112.756 113.387 108.6845 121.6419 107.0122 118.2167 113.0705 106.0972 108.7157 119.6941 106.7301 117.1976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 11 13 11 5 11 13 11 6 12 14 15 6 12 14 15 13 17 21 19 13 17 21 19 22 23 1 1 22 23 1 1 -1 -1 -1 -1 -2 -2 -2 -2 178.8603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3041 175.7856 173.7195 179.5781 182.5855 179.1302 181.135 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 2 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 5 5 5 5 7 7 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 7 13 13 13 13 11 11 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 11 14 16 14 16 12 15 9 18 9 18 8 20 8 20 10 22 10 22 -56.8905 66.1293 -174.7679 55.5071 -162.4301 -65.9681 76.0947 175.7751 -42.1622 -18.1553 44.2875 -79.6934 -98.3127 137.7064 -116.6915 7.16 125.6518 -97.9185 4.9455 141.3752 91.6521 -24.5207 -147.0553 96.7719 135.8068 4.5681 -98.4581 130.3032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 655.2227663788 23 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= 298 RedAO= T EigKep= 2.84D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 50 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00053 0.00098 0.00113 0.00230 0.00282 0.00492 0.00807 0.01214 0.01423 0.01518 0.01848 0.02041 0.02280 0.02312 0.02786 0.03142 0.03612 0.04006 0.04296 0.05060 0.06493 0.06934 0.07435 0.07769 0.09200 0.09893 0.10724 0.11362 0.12261 0.12616 0.12752 0.13151 0.13714 0.14625 0.15033 0.15592 0.16075 0.16253 0.17331 0.17846 0.18810 0.21536 0.23858 0.27332 0.29545 0.39611 0.40790 0.41609 0.44275 0.45926 0.48404 0.51116 0.53916 0.54600 0.54693 0.54941 0.55120 0.55214 0.55412 0.57573 0.63455 1.27362 -9.92497524e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61675 2.64734 2.68209 2.84532 3.08112 2.13356 1.82350 2.42187 1.87333 1.82114 1.82094 1.81946 1.91162 1.96632 2.93132 1.89441 1.82209 3.03438 2.76674 1.82160 1.83734 1.82721 1.95946 1.91582 1.91648 1.91793 1.87378 1.87824 2.19051 2.07661 1.98748 1.97790 2.86621 1.95812 1.87819 1.98055 1.93634 2.04090 1.90714 2.22865 1.88192 2.17081 2.16730 1.89714 1.92032 2.24027 1.88656 1.91999 3.09860 3.19421 2.91622 2.98187 3.11563 3.17069 3.15830 3.18610 -1.46959 0.69348 2.72855 -0.44392 1.96014 -2.57872 -0.17466 1.64071 -2.23841 -0.32336 0.29705 -1.90507 -2.08905 1.99201 -2.20196 -0.01131 1.26232 -1.95839 -0.89737 2.16510 2.30098 0.03584 -1.84954 2.16851 2.36441 0.03976 -1.69828 2.26026 -0.00004 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00017 -0.00007 0.00003 -0.00012 -0.00031 0.00008 0.00001 -0.00007 0.00002 0.00001 -0.00001 0.00001 -0.00005 -0.00001 0.00025 -0.00013 0.00001 0.00078 0.00006 -0.00001 -0.00001 0.00001 0.00002 -0.00009 -0.00004 -0.00000 0.00005 0.00007 0.00010 -0.00003 0.00001 -0.00015 0.00018 0.00007 0.00026 0.00006 0.00013 -0.00010 0.00002 -0.00003 0.00003 0.00008 0.00025 -0.00005 -0.00041 0.00043 -0.00013 -0.00016 0.00020 0.00015 0.00002 0.00000 0.00022 -0.00027 -0.00002 -0.00007 -0.00143 -0.00147 -0.00137 0.00055 0.00028 0.00053 0.00025 0.00047 0.00019 0.00293 -0.00013 -0.00016 -0.00006 -0.00009 -0.00310 -0.00279 -0.00037 0.00099 -0.00084 0.00051 0.00046 0.00081 0.00082 0.00117 0.00002 -0.00005 -0.00001 -0.00008 -0.00007 -0.00002 0.00002 0.00002 -0.00015 0.00002 -0.00000 -0.00005 -0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00000 -0.00032 0.00006 0.00000 -0.00050 -0.00009 0.00001 0.00000 -0.00004 -0.00006 0.00005 -0.00001 0.00002 0.00007 -0.00008 -0.00003 0.00000 0.00004 -0.00009 0.00009 0.00010 -0.00016 0.00010 -0.00014 -0.00009 -0.00009 0.00001 -0.00001 -0.00007 -0.00027 0.00002 0.00026 -0.00022 0.00014 -0.00001 0.00001 -0.00026 -0.00008 0.00001 -0.00032 0.00036 0.00014 -0.00004 0.00011 0.00008 0.00014 -0.00006 -0.00016 -0.00003 -0.00013 -0.00006 -0.00016 0.00077 -0.00017 0.00007 -0.00000 0.00023 -0.00007 0.00000 -0.00008 -0.00125 0.00003 -0.00114 -0.00055 -0.00061 -0.00048 -0.00054 0.00034 0.00031 0.00000 -0.00002 0.00010 -0.00010 0.00004 -0.00010 -0.00045 0.00010 0.00001 -0.00012 0.00002 -0.00000 -0.00000 -0.00003 -0.00001 -0.00002 -0.00007 -0.00007 0.00001 0.00028 -0.00004 -0.00000 -0.00001 -0.00003 -0.00004 -0.00004 -0.00005 0.00002 0.00012 -0.00000 0.00007 -0.00002 0.00005 -0.00024 0.00028 0.00017 0.00010 0.00016 -0.00001 -0.00019 -0.00007 -0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00015 0.00021 0.00002 -0.00017 0.00020 -0.00011 -0.00005 0.00002 -0.00010 0.00009 0.00012 -0.00012 -0.00132 -0.00138 -0.00123 0.00050 0.00012 0.00050 0.00012 0.00041 0.00004 0.00370 -0.00030 -0.00009 -0.00007 0.00014 -0.00317 -0.00279 -0.00045 -0.00026 -0.00081 -0.00062 -0.00009 0.00020 0.00034 0.00064 0.00035 0.00026 -0.00000 -0.00009 2.61685 2.64725 2.68213 2.84522 3.08066 2.13366 1.82350 2.42175 1.87335 1.82114 1.82094 1.81943 1.91160 1.96630 2.93125 1.89434 1.82210 3.03467 2.76671 1.82160 1.83733 1.82719 1.95942 1.91578 1.91642 1.91795 1.87390 1.87824 2.19058 2.07659 1.98753 1.97766 2.86649 1.95829 1.87829 1.98070 1.93633 2.04071 1.90707 2.22863 1.88194 2.17082 2.16728 1.89711 1.92017 2.24048 1.88658 1.91982 3.09880 3.19411 2.91617 2.98189 3.11553 3.17078 3.15841 3.18599 -1.47091 0.69210 2.72732 -0.44342 1.96027 -2.57823 -0.17454 1.64112 -2.23838 -0.31966 0.29676 -1.90516 -2.08912 1.99215 -2.20513 -0.01409 1.26188 -1.95865 -0.89818 2.16448 2.30089 0.03605 -1.84919 2.16915 2.36476 0.04002 -1.69828 2.26016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000011 0.001503 0.000583 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.593656e-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 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3847 1.4009 1.4193 1.5057 1.6305 1.129 0.965 1.2816 0.9913 0.9637 0.9636 0.9628 1.0116 1.0405 1.5512 1.0025 0.9642 1.6057 1.4641 0.964 0.9723 0.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 6 4 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 7 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 11 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 112.2687 109.7684 109.806 109.8892 107.3595 107.6154 125.5068 118.9811 113.8745 113.3252 164.2219 112.192 107.6125 113.4771 110.9444 116.9351 109.2711 127.6925 107.8262 124.378 124.1772 108.6979 110.0263 128.3579 108.0921 110.0072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 11 13 11 5 11 13 6 12 14 15 6 12 14 13 17 21 19 13 17 21 22 23 1 1 22 23 1 -1 -1 -1 -1 -2 -2 -2 177.5365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.0149 167.0871 170.8487 178.5124 181.6671 180.9572 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 2 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 5 5 5 5 7 7 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 7 13 13 13 13 11 11 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 11 14 16 14 16 12 15 9 18 9 18 8 20 8 20 10 22 10 -84.2011 39.7336 156.3344 -25.4346 112.308 -147.75 -10.0074 94.0059 -128.2515 -18.5269 17.0199 -109.1523 -119.6938 114.134 -126.1629 -0.6479 72.3259 -112.2074 -51.4157 124.0511 131.8365 2.0537 -105.9708 124.2464 135.4706 2.278 -97.3042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194896791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1031,-.3456,-.6368;.3301,-1.5569,-.1825;-.5623,.4416,.4147;.9154,.3526,-1.3301;-1.2039,-.5838,-1.6351;-2.1075,-1.1912,-1.341;2.2935,.6463,-.5656;1.9998,-.8608,2.4471;3.8779,3.7184,.8514;-4.856,-.9517,1.5452;2.9992,.7778,.1211;3.3421,1.7388,.1243;-3.1275,-1.854,-.9932;-3.4699,-1.5919,-.0915;2.5904,.4901,1.0322;-2.9865,-2.8067,-1.0047;3.8628,3.1571,.0711;4.6774,3.3245,-.4119;1.8727,.0709,2.2368;.9247,.1852,2.0885;-3.9242,-1.0983,1.362;-3.4474,-.3562,1.7426;-1.4173,.1525,-2.2197; 0.000000 1.364286 0.000000 1.391495 2.268716 0.000000 1.416136 2.303389 2.288153 0.000000 1.505035 2.326021 2.380110 2.336940 0.000000 2.286589 2.723587 2.852426 3.394295 1.127794 0.000000 2.594776 2.975846 3.026291 1.603151 3.858663 4.831857 0.000000 3.768009 3.191692 3.520065 4.112819 5.196604 5.597170 3.381372 0.000000 5.880477 6.440860 5.535638 4.986467 7.107559 8.045910 3.735824 5.200219 0.000000 5.264866 5.499775 4.653577 6.578572 4.856711 3.992729 7.623991 6.915449 9.928376 0.000000 3.385371 3.559037 3.589291 2.574716 4.754417 5.665071 0.993386 3.015582 3.154803 8.168427 0.000000 4.097955 4.475174 4.124384 3.150522 5.399636 6.358441 1.664019 3.735553 2.175969 8.744470 1.020311 0.000000 3.398386 3.563787 3.719188 4.618138 2.392811 1.265148 5.985123 6.253840 9.139486 3.200869 6.760472 7.484102 0.000000 3.631248 3.801311 3.584090 4.954384 2.921266 1.891566 6.200931 6.074215 9.114756 2.238255 6.892725 7.585686 0.999558 0.000000 3.277079 3.282463 3.212956 2.899204 4.760787 5.525347 1.632668 2.043391 3.480288 7.602054 1.039219 1.717094 6.503184 6.505754 0.000000 3.808690 3.638439 4.294535 5.031053 2.918244 1.869596 6.324137 6.369020 9.651037 3.665784 7.067143 7.873159 0.963071 1.594805 6.791169 0.000000 5.338366 5.896200 5.203121 4.302987 6.525082 7.519689 3.028521 5.025830 0.961407 9.750481 2.531640 1.511803 8.666432 8.737672 3.107315 9.145280 0.000000 6.031101 6.540635 6.037266 4.881472 7.166714 8.203084 3.588823 5.732381 1.546066 10.630266 3.096209 2.141358 9.384654 9.521173 3.804623 9.832557 0.961750 0.000000 3.512140 3.298827 3.063755 3.703908 4.988602 5.498686 2.891688 0.963503 4.386877 6.840996 2.498992 3.066515 6.256174 6.060438 1.463542 6.511502 4.263257 5.046634 0.000000 2.960666 2.923296 2.253575 3.422711 4.357500 4.780195 3.021652 1.542145 4.768154 5.916486 2.919751 3.480644 5.484105 5.217568 1.995767 5.815224 4.640471 5.494542 0.966239 0.000000 4.377510 4.549197 3.817254 5.724859 4.080109 3.258088 6.739400 6.027209 9.183375 0.960911 7.279605 7.898050 2.598606 1.600775 6.713565 3.065768 8.967235 9.833407 5.977965 5.068271 0.000000 4.104432 4.406548 3.274792 5.383138 4.061289 3.464253 6.268315 5.515706 8.429588 1.541932 6.743453 7.287328 3.135301 2.211542 6.138134 3.710050 8.281087 9.176235 5.360073 4.419150 0.960611 0.000000 2.116725 3.182081 2.784636 2.504502 0.964061 1.747622 4.092651 5.872070 7.084213 5.217119 5.037379 5.537291 2.907799 3.432998 5.172059 3.563083 6.492563 7.104564 5.539907 4.903674 4.547234 4.481030 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3787,-.6275,.1598;-.5146,-.2181,1.4541;-.3691,.4624,-.7053;.8027,-1.3843,-.0327;-1.5248,-1.5471,-.1657;-2.5864,-1.1957,-.019;2.2069,-.717,.3585;1.4409,2.2928,1.6957;5.0903,.6158,-1.6076;-4.7536,1.8818,-1.351;2.9347,-.0811,.5879;3.6749,-.0922,-.1143;-3.7734,-.783,.1268;-3.9064,.1436,-.2237;2.4945,.8538,.6983;-4.0797,-.8146,1.0393;4.7769,-.1674,-1.1465;5.5491,-.7055,-.9488;1.737,2.102,.7988;.9365,2.0229,.2635;-4.0017,1.6309,-.8079;-3.2192,1.9844,-1.2388;-1.4158,-2.1071,-.9429; 1.4717982 0.3708364 0.3401802 -24.78904 -24.77455 -24.76656 -19.33400 -19.30888 -19.30472 -19.30226 -19.29637 -19.28932 -6.99532 -1.34136 -1.29881 -1.28765 -1.24094 -1.20968 -1.19972 -1.19217 -1.18484 -1.17159 -0.75394 -0.74425 -0.73208 -0.72268 -0.71822 -0.71311 -0.71106 -0.69955 -0.66874 -0.64139 -0.63305 -0.60313 -0.58943 -0.57114 -0.56040 -0.55398 -0.54653 -0.54104 -0.53087 -0.52377 -0.51843 -0.50391 -0.50093 -0.49743 -0.49622 -0.48601 -0.48242 -0.13945 -0.12746 -0.10858 -0.10002 -0.08185 -0.05787 -0.04627 -0.04128 -0.03349 -0.01884 -0.01149 -0.00166 -0.00053 0.00678 0.01367 0.02128 0.02591 0.03674 0.03824 0.04440 0.04722 0.05533 0.06224 0.06962 0.07435 0.08127 0.08437 0.09758 0.09985 0.10616 0.11121 0.12368 0.13379 0.13625 0.13896 0.14381 0.15035 0.15672 0.16338 0.16710 0.17576 0.18504 0.20056 0.20724 0.21560 0.21862 0.22186 0.24070 0.25625 0.26403 0.27579 0.30054 0.31663 0.32772 0.33991 0.34434 0.35277 0.35895 0.37059 0.37500 0.38760 0.39691 0.40730 0.41668 0.42091 0.43838 0.44380 0.44915 0.47479 0.48618 0.50232 0.51031 0.52458 0.61256 0.74451 0.75485 0.77173 0.78765 0.80005 0.80221 0.82321 0.82852 0.83903 0.84659 0.86218 0.87388 0.88156 0.88488 0.88684 0.90355 0.92439 0.94974 0.95969 1.04313 1.05044 1.05923 1.09903 1.10044 1.10174 1.11742 1.13062 1.14067 1.15494 1.19121 1.20312 1.21926 1.23284 1.23666 1.24651 1.25852 1.27214 1.27639 1.30049 1.30695 1.32043 1.33044 1.34018 1.34988 1.35792 1.36915 1.38474 1.40674 1.42841 1.43572 1.45013 1.47271 1.50318 1.52084 1.53502 1.55412 1.57872 1.59621 1.67300 1.68796 1.73642 1.76360 1.78207 1.81873 1.83429 1.84011 1.85154 1.87315 1.88957 1.91108 1.92977 1.93318 1.95751 1.97844 1.99260 2.08534 2.09025 2.10764 2.15363 2.18188 2.19011 2.24221 2.24827 2.29805 2.33369 2.38869 2.40159 2.42782 2.44031 2.48647 2.50851 2.55028 2.59345 2.62445 2.63940 2.71060 2.94769 2.96333 2.98217 2.99147 3.00772 3.01592 3.02170 3.06097 3.09520 3.11662 3.12766 3.13879 3.14445 3.15387 3.16934 3.20105 3.33156 3.43870 3.49385 3.51623 3.54520 3.54963 3.64064 3.64364 3.65904 3.66647 3.67523 3.68392 3.70192 3.70527 3.70752 3.71581 3.72837 3.73563 3.75990 3.77690 3.79898 3.84236 3.88982 3.96626 4.12617 4.15680 4.26593 4.51582 4.53771 4.78125 4.79956 4.81421 4.83795 4.89052 4.90913 5.13015 5.15435 5.21351 5.21795 5.35849 5.45172 5.45558 5.47657 5.54811 5.58570 5.68309 5.81749 6.16183 6.17583 6.24279 6.28335 6.29651 6.34968 6.41882 6.45562 6.49821 14.42421 49.68520 49.70711 49.72202 49.74338 49.74966 49.77680 66.70254 66.71214 66.71634 1-A. 1.9644 2.6239 -2.8015 4.3118 31.6109 -45.1504 -50.2031 -3.1450 -1.9989 -0.1666 52.8585 -23.9029 -28.9556 -3.1450 -1.9989 -0.1666 141.7217 9.8938 -3.5476 -16.1571 29.1084 -80.2106 -7.1927 17.7154 -10.3212 22.0441 -305.0597 -483.6787 -236.4825 -240.4263 -268.0828 -38.3585 11.9710 5.9089 4.4543 -415.7158 -313.9943 -76.8422 -142.7153 53.4846 9.4103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.7846,.3062,.1742;-1.1683,-.7711,.955;-.6326,1.4789,.9254;.4276,.0035,-.499;-1.8323,.5761,-.873;-2.5008,-.2695,-1.2088;1.9247,.1717,.1246;1.7817,2.0046,3.2791;4.745,2.1792,-1.1624;-3.4773,-3.4924,.905;2.7033,.4361,.6782;3.4568,.8168,.1209;-3.2687,-1.2444,-1.5288;-3.2251,-1.9748,-.8435;2.3603,1.0887,1.4126;-3.1493,-1.6243,-2.4069;4.665,1.3369,-.7012;5.5053,.8725,-.7871;1.6694,2.0048,2.322;.7186,2.0206,2.1197;-2.8761,-2.9525,.3815;-2.259,-2.5181,.986;-2.3033,1.4091,-.7486; 0.000000 1.384725 0.000000 1.400913 2.313062 0.000000 1.419302 2.293756 2.308644 0.000000 1.505677 2.365890 2.342717 2.361125 0.000000 2.277962 2.590134 3.331878 3.025484 1.129033 0.000000 2.713093 3.338455 2.981557 1.630456 3.908126 4.642937 0.000000 4.371642 4.670012 3.412541 4.484694 5.686964 6.606988 3.651158 0.000000 5.989316 6.939430 5.811075 4.879949 6.776056 7.648525 3.693324 5.342137 0.000000 4.713171 3.569219 5.727664 5.425982 4.735010 3.976009 6.573937 7.969386 10.200425 0.000000 3.526556 4.064924 3.503817 2.598446 4.795570 5.580401 0.991322 3.173937 3.254975 7.327009 0.000000 4.272403 4.960762 4.220082 3.197162 5.387060 6.200056 1.662398 3.767103 2.272119 8.201606 1.011584 0.000000 3.387475 3.287046 4.515303 4.034866 2.409891 1.281597 5.631152 7.692759 8.722091 3.319717 6.584804 7.225106 0.000000 3.492060 2.985597 4.666658 4.168272 2.906530 1.888377 5.662578 7.609206 8.993342 2.328993 6.578305 7.305533 1.002478 0.000000 3.469419 4.014951 3.057379 2.927032 4.802600 5.687412 1.640012 2.158134 3.675134 7.437899 1.040530 1.716003 6.766167 6.758113 0.000000 3.997593 3.994327 5.202675 4.368533 2.988230 1.921382 5.948059 8.355543 8.850782 3.816556 6.929399 7.482622 0.964208 1.603960 7.232248 0.000000 5.614943 6.419891 5.543568 4.446866 6.543972 7.361165 3.090167 4.960045 0.963598 9.602106 2.561771 1.551189 8.384018 8.558132 3.137100 8.528904 0.000000 6.388143 7.090421 6.401163 5.159579 7.344102 8.098097 3.760754 5.628596 1.557700 10.129340 3.192024 2.241428 9.056167 9.183139 3.844012 9.152057 0.963951 0.000000 3.677054 4.198505 2.743461 3.674983 4.950865 5.918552 2.872950 0.963707 4.650830 7.662669 2.496273 3.074201 7.054844 7.057915 1.464098 7.665075 4.308020 5.065815 0.000000 2.997294 3.565209 1.882964 3.318298 4.189216 5.165982 2.975474 1.573153 5.197049 7.033805 2.920166 3.597524 6.314260 6.347948 2.015905 6.981133 4.898896 5.716692 0.972277 0.000000 3.877659 2.829095 4.996582 4.519724 3.887719 3.141345 5.733628 7.393540 9.316657 0.962817 6.534590 7.374384 2.592467 1.605727 6.694385 3.100616 8.743024 9.286808 7.000175 6.377682 0.000000 3.287765 2.059726 4.315613 3.972609 3.634854 3.151430 5.047799 6.483889 8.702676 1.562103 5.783298 6.673847 2.994325 2.139091 5.876147 3.619835 8.102460 8.655885 6.137945 5.545381 0.966920 0.000000 2.091478 2.990631 2.366062 3.081499 0.964953 1.751740 4.490978 5.767524 7.102285 5.304524 5.296048 5.855359 2.929483 3.508517 5.150035 3.559161 6.968807 7.827079 5.056259 4.211008 4.541910 4.293497 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5791,.3016,-.4004;-1.2844,.6535,.7381;.1493,1.3762,-.927;.2952,-.7777,-.1089;-1.5335,-.1609,-1.4692;-2.5341,-.5847,-1.1629;1.7863,-.6409,.5364;2.8295,2.8578,.5785;5.0088,-1.8092,-.8388;-4.5182,.224,2.1864;2.6655,-.3008,.8431;3.4337,-.8596,.4954;-3.677,-1.0165,-.7757;-3.8635,-.7387,.1693;2.7268,.7021,.5729;-3.8406,-1.9622,-.8677;4.636,-1.7308,.0463;5.181,-2.2556,.6436;2.6101,2.0711,.067;1.7393,2.2005,-.3457;-3.8146,-.1934,1.6788;-3.0015,.3098,1.8225;-1.5858,.4315,-2.229; 1.3754010 0.3631843 0.3449447 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 2.36D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 7.72842818e-01 1.03230934e+00 -1.10220677e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.003517752 -0.001222102 -0.004913514 0.002322754 -0.006676615 0.002754324 -0.001806558 0.004746067 0.007980324 0.003897184 0.003235890 -0.003335456 -0.001200768 0.000263261 -0.002185603 0.002811119 0.001663999 -0.000096537 0.000414452 0.000324701 -0.000433276 0.000540431 -0.002393798 0.001873595 -0.000426049 0.002644456 0.002399639 -0.003566136 0.000042426 0.001395596 0.000193874 0.000099258 -0.000382590 -0.000714211 -0.001931695 -0.000069267 -0.002080684 -0.001300099 0.000837790 0.000056097 -0.000791716 -0.000754205 0.000841702 0.000599752 -0.000971420 -0.000427736 -0.002250959 -0.000478577 -0.000620454 -0.001262430 -0.000162471 0.002725760 0.001212339 -0.002159283 0.000888174 0.000513406 -0.000703609 -0.004375304 0.000425632 -0.000981954 0.000792546 -0.001278555 -0.001769199 0.001944458 0.002649984 0.002282664 0.001307102 0.000686799 -0.000126972 0.007980324 0.002275425 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902351886534 -783.902353903392 -0.000002016859 -783.902353901697 0.000000001695 -783.902353930983 -0.000000029286 -783.902353931493 -0.000000000510 -783.902353931514 -0.000000000021 -783.902353932 6 7.815397000910e+02 -3.156220368068e+03 9.361520859781e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT12819.400S Wed Jun 28 11:19:19 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 B F F F O H H H H H O H O H H H O H O H O H H 0.861222 -0.319381 -0.359812 -0.384504 -0.774078 0.625239 0.355901 0.299372 0.316186 0.318126 -0.593426 0.531847 -0.663208 0.470490 0.484806 0.313539 -0.600089 0.323644 -0.540056 0.308942 -0.594624 0.305272 0.314591 1.00000 -24.79195 -24.78862 -24.77863 -19.34083 -19.30989 -19.30429 -19.29655 -19.29203 -19.26814 -7.00952 -1.34640 -1.30466 -1.29886 -1.24490 -1.21016 -1.19209 -1.18375 -1.17839 -1.15416 -0.76032 -0.74897 -0.73795 -0.72923 -0.71462 -0.70864 -0.70674 -0.68551 -0.66801 -0.64945 -0.64070 -0.59961 -0.58799 -0.56640 -0.56215 -0.55637 -0.54967 -0.54020 -0.53853 -0.53131 -0.51971 -0.51049 -0.49781 -0.49631 -0.49228 -0.48984 -0.46225 -0.13426 -0.12146 -0.10581 -0.09331 -0.07322 -0.06495 -0.04562 -0.03516 -0.02833 -0.02378 -0.00740 -0.00062 0.00703 0.01128 0.01790 0.02238 0.02681 0.03762 0.04247 0.04861 0.05606 0.05966 0.06609 0.07119 0.07971 0.08024 0.08658 0.08982 0.10003 0.10243 0.10421 0.12036 0.12639 0.13843 0.14220 0.14391 0.14746 0.15711 0.17143 0.17361 0.17637 0.18976 0.19283 0.20262 0.20753 0.21535 0.22999 0.23441 0.24417 0.26527 0.28269 0.30468 0.32225 0.33943 0.34805 0.35090 0.36277 0.37193 0.37545 0.37739 0.38751 0.38955 0.39539 0.40758 0.42360 0.43470 0.44457 0.45097 0.47730 0.48497 0.51062 0.51410 0.52792 0.64614 0.74262 0.75533 0.78134 0.79555 0.79627 0.81571 0.82057 0.83034 0.84956 0.86313 0.87338 0.87523 0.87932 0.89056 0.90867 0.91446 0.92815 0.94138 0.96553 1.01675 1.06149 1.08045 1.09236 1.11174 1.11437 1.13770 1.15476 1.17275 1.17760 1.19161 1.22302 1.22508 1.23104 1.24197 1.25182 1.26673 1.27027 1.27298 1.28908 1.29551 1.30336 1.31830 1.31965 1.32805 1.33915 1.34674 1.36142 1.38109 1.39351 1.43501 1.44476 1.46151 1.50199 1.50624 1.52773 1.58909 1.61801 1.63058 1.66129 1.72505 1.74346 1.77085 1.80866 1.82534 1.83911 1.86119 1.87118 1.88536 1.89943 1.90593 1.90819 1.94461 1.95224 2.03553 2.05890 2.08116 2.10138 2.12644 2.15584 2.17017 2.18491 2.19500 2.25185 2.29975 2.32547 2.35925 2.38755 2.42761 2.46323 2.50648 2.51935 2.53923 2.58391 2.59709 2.62354 2.68644 2.89159 2.95847 2.97055 2.98563 2.99832 3.02172 3.03436 3.03891 3.08081 3.11312 3.13109 3.14486 3.15304 3.16815 3.18705 3.20101 3.32149 3.48037 3.51156 3.52743 3.55728 3.57480 3.63138 3.64132 3.65478 3.66895 3.67066 3.67827 3.69003 3.69589 3.70434 3.71371 3.72159 3.73930 3.74269 3.76875 3.77912 3.84280 3.87267 3.95440 4.10268 4.11531 4.23411 4.51738 4.53247 4.76684 4.79902 4.81747 4.83911 4.87712 4.89542 5.12597 5.13659 5.20281 5.21820 5.34656 5.46111 5.47850 5.50068 5.54181 5.57739 5.66613 5.77434 6.15964 6.18653 6.20742 6.26588 6.29118 6.34414 6.42278 6.47900 6.51825 14.40489 49.67943 49.71919 49.72281 49.74111 49.75541 49.77696 66.68414 66.69766 66.70346 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 B F F F O H H H H H O H O H H H O H O H O H H 1.016702 -0.373892 -0.466544 -0.371687 -0.802645 0.603609 0.370194 0.325916 0.324697 0.320257 -0.601635 0.559906 -0.658236 0.457103 0.488403 0.316620 -0.636187 0.328990 -0.601804 0.340438 -0.612621 0.325371 0.347044 1.00000 1.49260603e+00 -5.08849421e-01 -1.12333321e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7938 -1.2934 -0.0286 4.0083 23.2488 -38.2286 -47.4029 -6.6930 -0.5963 5.2743 44.0431 -17.4344 -26.6087 -6.6930 -0.5963 5.2743 132.0021 7.0066 -4.6664 48.6267 -100.7597 36.3137 -21.1356 5.9920 5.6167 -6.3664 -880.5570 -328.2672 -284.4268 -446.4141 -192.5279 47.1359 30.7651 -39.0962 8.3304 -153.4681 -329.1669 -124.6630 86.4224 59.5021 -49.4033 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9023539 8.566E-9 1.452E-5 24.8552859,-13.1440416,-11.7112443,19.7654577,0.6185108,1.1094985 C01 [X(B1F3H13O6)] 1.4932297 0.4370909 -0.2571835 -0.000007709 -0.000023997 0.000046685 0.000009525 0.000033824 -0.000017509 0.000005205 -0.000010200 0.000000460 0.000024921 -0.000005352 0.000009970 -0.000003853 -0.000000369 -0.000029355 0.000001979 -0.000004068 0.000003086 -0.000026059 0.000018768 -0.000009953 0.000003905 -0.000004746 -0.000005018 0.000005873 -0.000000914 -0.000006539 0.000006269 0.000011329 -0.000021753 0.000006094 0.000008816 -0.000001513 0.000024687 -0.000003315 0.000002353 -0.000008571 0.000009101 0.000019097 0.000001424 0.000007329 -0.000012078 0.000006642 -0.000024123 -0.000015631 0.000003989 -0.000001737 0.000000759 -0.000026001 0.000001559 0.000007520 0.000002314 -0.000000450 0.000001936 -0.000011300 0.000005052 -0.000001712 -0.000003929 0.000001810 0.000006969 0.000008693 -0.000018627 0.000043161 -0.000016350 0.000001576 -0.000023235 -0.000007749 -0.000001265 0.000002301 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.7846,.3062,.1742;-1.1683,-.7711,.955;-.6326,1.4789,.9254;.4276,.0035,-.499;-1.8323,.5761,-.873;-2.5008,-.2695,-1.2088;1.9247,.1717,.1246;1.7817,2.0046,3.2791;4.745,2.1792,-1.1624;-3.4773,-3.4924,.905;2.7033,.4361,.6782;3.4568,.8168,.1209;-3.2687,-1.2444,-1.5288;-3.2251,-1.9748,-.8435;2.3603,1.0887,1.4126;-3.1493,-1.6243,-2.4069;4.665,1.3369,-.7012;5.5053,.8725,-.7871;1.6694,2.0048,2.322;.7186,2.0206,2.1197;-2.8761,-2.9525,.3815;-2.259,-2.5181,.986;-2.3033,1.4091,-.7486; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF70 gas EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.7846,.3062,.1742;-1.1683,-.7711,.955;-.6326,1.4789,.9254;.4276,.0035,-.499;-1.8323,.5761,-.873;-2.5008,-.2695,-1.2088;1.9247,.1717,.1246;1.7817,2.0046,3.2791;4.745,2.1792,-1.1624;-3.4773,-3.4924,.905;2.7033,.4361,.6782;3.4568,.8168,.1209;-3.2687,-1.2444,-1.5288;-3.2251,-1.9748,-.8435;2.3603,1.0887,1.4126;-3.1493,-1.6243,-2.4069;4.665,1.3369,-.7012;5.5053,.8725,-.7871;1.6694,2.0048,2.322;.7186,2.0206,2.1197;-2.8761,-2.9525,.3815;-2.259,-2.5181,.986;-2.3033,1.4091,-.7486; Optimization basicity/ CONF70 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/gas/CONF70/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 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3847 1.4009 1.4193 1.5057 1.6305 1.129 0.965 1.2816 0.9913 0.9637 0.9636 0.9628 1.0116 1.0405 1.5512 1.0025 0.9642 1.6057 1.4641 0.964 0.9723 0.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 6 4 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 7 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 11 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 112.2687 109.7684 109.806 109.8892 107.3595 107.6154 125.5068 118.9811 113.8745 113.3252 164.2219 112.192 107.6125 113.4771 110.9444 116.9351 109.2711 127.6925 107.8262 124.378 124.1772 108.6979 110.0263 128.3579 108.0921 110.0072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 11 13 11 5 11 13 11 6 12 14 15 6 12 14 15 13 17 21 19 13 17 21 19 22 23 1 1 22 23 1 1 -1 -1 -1 -1 -2 -2 -2 -2 177.5365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.0149 167.0871 170.8487 178.5124 181.6671 180.9572 182.5502 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 2 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 5 5 5 5 7 7 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 7 13 13 13 13 11 11 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 11 14 16 14 16 12 15 9 18 9 18 8 20 8 20 10 22 10 22 -84.2011 39.7336 156.3344 -25.4346 112.308 -147.75 -10.0074 94.0059 -128.2515 -18.5269 17.0199 -109.1523 -119.6938 114.134 -126.1629 -0.6479 72.3259 -112.2074 -51.4157 124.0511 131.8365 2.0537 -105.9708 124.2464 135.4706 2.278 -97.3042 129.5033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00039 0.00041 0.00093 0.00101 0.00116 0.00190 0.00249 0.00431 0.00613 0.00703 0.00955 0.01044 0.01125 0.01142 0.01461 0.02038 0.02067 0.02239 0.02333 0.02770 0.02894 0.03067 0.03164 0.03642 0.03741 0.04036 0.04253 0.04316 0.05673 0.05972 0.06312 0.07637 0.07758 0.08333 0.08674 0.08989 0.09463 0.10241 0.10404 0.10507 0.13741 0.16554 0.17523 0.24994 0.26395 0.27996 0.29290 0.34317 0.39494 0.40151 0.41295 0.43239 0.49638 0.51970 0.52922 0.53253 0.53363 0.53544 0.53771 0.53894 0.58819 0.96986 Angle between quadratic step and forces= 81.07 degrees. 1 2 3 0.00245520 0.00001829 0.00000000 0.00000485 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61675 2.64734 2.68209 2.84532 3.08112 2.13356 1.82350 2.42187 1.87333 1.82114 1.82094 1.81946 1.91162 1.96632 2.93132 1.89441 1.82209 3.03438 2.76674 1.82160 1.83734 1.82721 1.95946 1.91582 1.91648 1.91793 1.87378 1.87824 2.19051 2.07661 1.98748 1.97790 2.86621 1.95812 1.87819 1.98055 1.93634 2.04090 1.90714 2.22865 1.88192 2.17081 2.16730 1.89714 1.92032 2.24027 1.88656 1.91999 3.09860 3.19421 2.91622 2.98187 3.11563 3.17069 3.15830 3.18610 -1.46959 0.69348 2.72855 -0.44392 1.96014 -2.57872 -0.17466 1.64071 -2.23841 -0.32336 0.29705 -1.90507 -2.08905 1.99201 -2.20196 -0.01131 1.26232 -1.95839 -0.89737 2.16510 2.30098 0.03584 -1.84954 2.16851 2.36441 0.03976 -1.69828 2.26026 -0.00004 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00017 0.00008 0.00040 -0.00135 -0.00054 0.00003 0.00080 0.00009 -0.00001 0.00000 -0.00004 0.00007 -0.00031 -0.00063 -0.00008 0.00000 0.00050 0.00079 0.00001 -0.00005 -0.00005 0.00008 0.00015 0.00005 0.00009 -0.00004 -0.00036 0.00075 -0.00060 -0.00023 -0.00058 0.00090 0.00043 -0.00002 0.00023 0.00012 -0.00008 -0.00017 0.00046 -0.00001 -0.00040 -0.00001 -0.00000 0.00033 -0.00067 0.00003 -0.00043 0.00016 0.00012 0.00009 -0.00014 -0.00012 0.00014 -0.00013 -0.00016 -0.00525 -0.00498 -0.00518 -0.00135 -0.00340 -0.00145 -0.00350 -0.00135 -0.00340 0.00977 -0.00124 -0.00113 0.00063 0.00074 -0.00601 -0.00543 -0.00457 -0.00353 -0.00515 -0.00411 0.00009 -0.00025 0.00077 0.00043 0.00094 0.00231 0.00090 0.00226 -0.00025 -0.00017 0.00008 0.00040 -0.00135 -0.00054 0.00003 0.00080 0.00009 -0.00001 0.00000 -0.00004 0.00007 -0.00031 -0.00063 -0.00008 0.00000 0.00050 0.00079 0.00001 -0.00005 -0.00005 0.00008 0.00015 0.00005 0.00009 -0.00004 -0.00036 0.00075 -0.00060 -0.00023 -0.00058 0.00090 0.00043 -0.00002 0.00023 0.00012 -0.00008 -0.00017 0.00046 -0.00001 -0.00040 -0.00001 -0.00000 0.00033 -0.00067 0.00003 -0.00043 0.00016 0.00012 0.00009 -0.00014 -0.00012 0.00014 -0.00013 -0.00016 -0.00525 -0.00498 -0.00518 -0.00135 -0.00340 -0.00145 -0.00350 -0.00135 -0.00340 0.00977 -0.00124 -0.00113 0.00063 0.00074 -0.00601 -0.00543 -0.00457 -0.00353 -0.00515 -0.00411 0.00009 -0.00025 0.00077 0.00043 0.00094 0.00231 0.00090 0.00226 2.61650 2.64718 2.68218 2.84572 3.07977 2.13302 1.82353 2.42267 1.87342 1.82113 1.82094 1.81942 1.91169 1.96601 2.93069 1.89433 1.82209 3.03489 2.76753 1.82161 1.83728 1.82717 1.95954 1.91597 1.91653 1.91802 1.87373 1.87789 2.19126 2.07601 1.98726 1.97732 2.86711 1.95855 1.87817 1.98078 1.93647 2.04082 1.90697 2.22911 1.88191 2.17041 2.16729 1.89713 1.92065 2.23959 1.88660 1.91956 3.09875 3.19433 2.91631 2.98173 3.11550 3.17083 3.15817 3.18594 -1.47483 0.68850 2.72337 -0.44527 1.95675 -2.58018 -0.17816 1.63936 -2.24181 -0.31359 0.29582 -1.90620 -2.08842 1.99275 -2.20797 -0.01674 1.25775 -1.96192 -0.90253 2.16099 2.30107 0.03560 -1.84877 2.16894 2.36535 0.04206 -1.69738 2.26252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000011 0.009938 0.002467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.494617e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 654.6456815919 23 23 23 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) -0.0194535240 0.000000 1.384725 0.000000 1.400913 2.313062 0.000000 1.419302 2.293756 2.308644 0.000000 1.505677 2.365890 2.342717 2.361125 0.000000 2.277962 2.590134 3.331878 3.025484 1.129033 0.000000 2.713093 3.338455 2.981557 1.630456 3.908126 4.642937 0.000000 4.371642 4.670012 3.412541 4.484694 5.686964 6.606988 3.651158 0.000000 5.989316 6.939430 5.811075 4.879949 6.776056 7.648525 3.693324 5.342137 0.000000 4.713171 3.569219 5.727664 5.425982 4.735010 3.976009 6.573937 7.969386 10.200425 0.000000 3.526556 4.064924 3.503817 2.598446 4.795570 5.580401 0.991322 3.173937 3.254975 7.327009 0.000000 4.272403 4.960762 4.220082 3.197162 5.387060 6.200056 1.662398 3.767103 2.272119 8.201606 1.011584 0.000000 3.387475 3.287046 4.515303 4.034866 2.409891 1.281597 5.631152 7.692759 8.722091 3.319717 6.584804 7.225106 0.000000 3.492060 2.985597 4.666658 4.168272 2.906530 1.888377 5.662578 7.609206 8.993342 2.328993 6.578305 7.305533 1.002478 0.000000 3.469419 4.014951 3.057379 2.927032 4.802600 5.687412 1.640012 2.158134 3.675134 7.437899 1.040530 1.716003 6.766167 6.758113 0.000000 3.997593 3.994327 5.202675 4.368533 2.988230 1.921382 5.948059 8.355543 8.850782 3.816556 6.929399 7.482622 0.964208 1.603960 7.232248 0.000000 5.614943 6.419891 5.543568 4.446866 6.543972 7.361165 3.090167 4.960045 0.963598 9.602106 2.561771 1.551189 8.384018 8.558132 3.137100 8.528904 0.000000 6.388143 7.090421 6.401163 5.159579 7.344102 8.098097 3.760754 5.628596 1.557700 10.129340 3.192024 2.241428 9.056167 9.183139 3.844012 9.152057 0.963951 0.000000 3.677054 4.198505 2.743461 3.674983 4.950865 5.918552 2.872950 0.963707 4.650830 7.662669 2.496273 3.074201 7.054844 7.057915 1.464098 7.665075 4.308020 5.065815 0.000000 2.997294 3.565209 1.882964 3.318298 4.189216 5.165982 2.975474 1.573153 5.197049 7.033805 2.920166 3.597524 6.314260 6.347948 2.015905 6.981133 4.898896 5.716692 0.972277 0.000000 3.877659 2.829095 4.996582 4.519724 3.887719 3.141345 5.733628 7.393540 9.316657 0.962817 6.534590 7.374384 2.592467 1.605727 6.694385 3.100616 8.743024 9.286808 7.000175 6.377682 0.000000 3.287765 2.059726 4.315613 3.972609 3.634854 3.151430 5.047799 6.483889 8.702676 1.562103 5.783298 6.673847 2.994325 2.139091 5.876147 3.619835 8.102460 8.655885 6.137945 5.545381 0.966920 0.000000 2.091478 2.990631 2.366062 3.081499 0.964953 1.751740 4.490978 5.767524 7.102285 5.304524 5.296048 5.855359 2.929483 3.508517 5.150035 3.559161 6.968807 7.827079 5.056259 4.211008 4.541910 4.293497 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5791,.3016,-.4004;-1.2844,.6535,.7381;.1493,1.3762,-.927;.2952,-.7777,-.1089;-1.5335,-.1609,-1.4692;-2.5341,-.5847,-1.1629;1.7863,-.6409,.5364;2.8295,2.8578,.5785;5.0088,-1.8092,-.8388;-4.5182,.224,2.1864;2.6655,-.3008,.8431;3.4337,-.8596,.4954;-3.677,-1.0165,-.7757;-3.8635,-.7387,.1693;2.7268,.7021,.5729;-3.8406,-1.9622,-.8677;4.636,-1.7308,.0463;5.181,-2.2556,.6436;2.6101,2.0711,.067;1.7393,2.2005,-.3457;-3.8146,-.1934,1.6788;-3.0015,.3098,1.8225;-1.5858,.4315,-2.229; 1.3754010 0.3631843 0.3449447 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= 298 RedAO= T EigKep= 2.36D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902353931534 -783.902353932 1 7.815396960184e+02 -3.156220359577e+03 9.361520815591e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.77D+01 1.17D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.84D+00 1.77D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.82D-02 1.28D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.66D-05 7.51D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.49D-08 3.04D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 6.72D-11 8.08D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.40D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.264 1.108 60.803 -1.563 0.787 57.997 75.734 0.832 72.615 -1.778 0.405 70.401 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2598.300S Wed Jun 28 11:24:46 2023 -24.79195 -24.78862 -24.77863 -19.34083 -19.30989 -19.30429 -19.29655 -19.29203 -19.26814 -7.00952 -1.34640 -1.30466 -1.29886 -1.24490 -1.21016 -1.19209 -1.18374 -1.17839 -1.15416 -0.76032 -0.74897 -0.73795 -0.72923 -0.71462 -0.70864 -0.70674 -0.68551 -0.66801 -0.64945 -0.64070 -0.59961 -0.58799 -0.56640 -0.56215 -0.55637 -0.54967 -0.54020 -0.53853 -0.53131 -0.51971 -0.51049 -0.49781 -0.49631 -0.49228 -0.48984 -0.46225 -0.13426 -0.12146 -0.10581 -0.09331 -0.07322 -0.06495 -0.04562 -0.03516 -0.02832 -0.02378 -0.00740 -0.00062 0.00703 0.01128 0.01790 0.02238 0.02681 0.03762 0.04247 0.04861 0.05606 0.05966 0.06609 0.07119 0.07971 0.08024 0.08658 0.08982 0.10003 0.10243 0.10421 0.12036 0.12639 0.13843 0.14220 0.14391 0.14746 0.15711 0.17143 0.17361 0.17637 0.18976 0.19283 0.20262 0.20753 0.21535 0.22999 0.23441 0.24417 0.26527 0.28269 0.30468 0.32225 0.33943 0.34805 0.35090 0.36277 0.37193 0.37545 0.37739 0.38751 0.38955 0.39539 0.40758 0.42360 0.43470 0.44457 0.45097 0.47730 0.48497 0.51062 0.51410 0.52792 0.64614 0.74262 0.75533 0.78134 0.79555 0.79627 0.81571 0.82057 0.83034 0.84956 0.86313 0.87338 0.87523 0.87932 0.89056 0.90867 0.91446 0.92815 0.94138 0.96553 1.01675 1.06149 1.08045 1.09236 1.11174 1.11437 1.13770 1.15476 1.17275 1.17760 1.19161 1.22302 1.22508 1.23104 1.24197 1.25182 1.26673 1.27027 1.27298 1.28908 1.29551 1.30336 1.31830 1.31965 1.32805 1.33915 1.34674 1.36142 1.38109 1.39352 1.43501 1.44476 1.46151 1.50199 1.50624 1.52773 1.58909 1.61801 1.63058 1.66129 1.72505 1.74346 1.77085 1.80866 1.82534 1.83911 1.86119 1.87118 1.88536 1.89943 1.90593 1.90819 1.94461 1.95224 2.03553 2.05890 2.08116 2.10138 2.12644 2.15584 2.17017 2.18491 2.19500 2.25185 2.29975 2.32547 2.35925 2.38755 2.42761 2.46323 2.50648 2.51935 2.53923 2.58391 2.59709 2.62354 2.68644 2.89159 2.95847 2.97055 2.98563 2.99832 3.02172 3.03436 3.03891 3.08081 3.11312 3.13109 3.14486 3.15304 3.16815 3.18705 3.20101 3.32149 3.48037 3.51156 3.52743 3.55728 3.57480 3.63138 3.64132 3.65478 3.66895 3.67066 3.67827 3.69003 3.69589 3.70434 3.71371 3.72159 3.73930 3.74269 3.76875 3.77912 3.84280 3.87267 3.95440 4.10268 4.11531 4.23411 4.51738 4.53247 4.76684 4.79902 4.81747 4.83911 4.87712 4.89542 5.12597 5.13659 5.20281 5.21820 5.34656 5.46111 5.47850 5.50068 5.54181 5.57739 5.66613 5.77434 6.15964 6.18653 6.20742 6.26588 6.29118 6.34414 6.42278 6.47900 6.51825 14.40489 49.67943 49.71919 49.72281 49.74111 49.75541 49.77696 66.68414 66.69766 66.70346 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 B F F F O H H H H H O H O H H H O H O H O H H 1.016703 -0.373892 -0.466544 -0.371687 -0.802645 0.603609 0.370194 0.325916 0.324697 0.320257 -0.601635 0.559906 -0.658237 0.457103 0.488403 0.316620 -0.636187 0.328989 -0.601804 0.340438 -0.612621 0.325371 0.347044 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.016703 -0.373892 -0.466544 -0.371687 0.148008 0.816868 0.115486 0.017500 0.064550 0.033008 1.00000 1.49260635e+00 -5.08849623e-01 -1.12329499e-02 7.12642632e+01 1.10796963e+00 6.08030878e+01 -1.56314148e+00 7.86780610e-01 5.79972240e+01 -4.0333 -1.2040 -0.0013 -0.0005 -0.0003 1.3773 13.1303 17.7583 22.0033 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 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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) 0 1-A -783.9023539 2.954E-9 1.452E-5 0.1716814 0.191257 -783.7110969 -783.7101527 -783.7819545 24.8552833,-13.1440395,-11.7112438,19.765461,0.6185088,1.1094989 C01 [X(B1F3H13O6)] 1.4932301 0.4370907 -0.2571834 2.2156516 0.1928742 0.1579418 0.0957812 1.8315738 0.0163006 0.0763461 0.0063176 1.7857769 -0.6105022 -0.2072865 0.0337278 -0.234898 -0.8868871 0.2385672 0.0937198 0.2680223 -0.6200871 -0.6460772 -0.1365021 -0.1551918 -0.1814422 -0.8771646 -0.326644 -0.2170142 -0.3366203 -0.7053818 -1.3452892 -0.0472931 0.0676381 0.0717318 -0.4540301 -0.061178 0.1402192 -0.0586311 -0.5526904 -1.08341 -0.3543811 -0.4182736 -0.3038368 -0.9583061 -0.1064792 -0.4747643 -0.1112772 -0.8421757 0.8160905 0.7095128 0.2982274 0.7922537 1.2253681 0.4197029 0.2987916 0.3640588 0.431486 0.9608318 0.1588041 0.2256506 0.1633354 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.7846,.3062,.1742;-1.1683,-.7711,.955;-.6326,1.4789,.9254;.4276,.0035,-.499;-1.8323,.5761,-.873;-2.5008,-.2695,-1.2088;1.9247,.1717,.1246;1.7817,2.0046,3.2791;4.745,2.1792,-1.1624;-3.4773,-3.4924,.905;2.7033,.4361,.6782;3.4568,.8168,.1209;-3.2687,-1.2444,-1.5288;-3.2251,-1.9748,-.8435;2.3603,1.0887,1.4126;-3.1493,-1.6243,-2.4069;4.665,1.3369,-.7012;5.5053,.8725,-.7871;1.6694,2.0048,2.322;.7186,2.0206,2.1197;-2.8761,-2.9525,.3815;-2.259,-2.5181,.986;-2.3033,1.4091,-.7486; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 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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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 654.6456815919 23 23 23 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) -0.0194535240 0.000000 1.384725 0.000000 1.400913 2.313062 0.000000 1.419302 2.293756 2.308644 0.000000 1.505677 2.365890 2.342717 2.361125 0.000000 2.277962 2.590134 3.331878 3.025484 1.129033 0.000000 2.713093 3.338455 2.981557 1.630456 3.908126 4.642937 0.000000 4.371642 4.670012 3.412541 4.484694 5.686964 6.606988 3.651158 0.000000 5.989316 6.939430 5.811075 4.879949 6.776056 7.648525 3.693324 5.342137 0.000000 4.713171 3.569219 5.727664 5.425982 4.735010 3.976009 6.573937 7.969386 10.200425 0.000000 3.526556 4.064924 3.503817 2.598446 4.795570 5.580401 0.991322 3.173937 3.254975 7.327009 0.000000 4.272403 4.960762 4.220082 3.197162 5.387060 6.200056 1.662398 3.767103 2.272119 8.201606 1.011584 0.000000 3.387475 3.287046 4.515303 4.034866 2.409891 1.281597 5.631152 7.692759 8.722091 3.319717 6.584804 7.225106 0.000000 3.492060 2.985597 4.666658 4.168272 2.906530 1.888377 5.662578 7.609206 8.993342 2.328993 6.578305 7.305533 1.002478 0.000000 3.469419 4.014951 3.057379 2.927032 4.802600 5.687412 1.640012 2.158134 3.675134 7.437899 1.040530 1.716003 6.766167 6.758113 0.000000 3.997593 3.994327 5.202675 4.368533 2.988230 1.921382 5.948059 8.355543 8.850782 3.816556 6.929399 7.482622 0.964208 1.603960 7.232248 0.000000 5.614943 6.419891 5.543568 4.446866 6.543972 7.361165 3.090167 4.960045 0.963598 9.602106 2.561771 1.551189 8.384018 8.558132 3.137100 8.528904 0.000000 6.388143 7.090421 6.401163 5.159579 7.344102 8.098097 3.760754 5.628596 1.557700 10.129340 3.192024 2.241428 9.056167 9.183139 3.844012 9.152057 0.963951 0.000000 3.677054 4.198505 2.743461 3.674983 4.950865 5.918552 2.872950 0.963707 4.650830 7.662669 2.496273 3.074201 7.054844 7.057915 1.464098 7.665075 4.308020 5.065815 0.000000 2.997294 3.565209 1.882964 3.318298 4.189216 5.165982 2.975474 1.573153 5.197049 7.033805 2.920166 3.597524 6.314260 6.347948 2.015905 6.981133 4.898896 5.716692 0.972277 0.000000 3.877659 2.829095 4.996582 4.519724 3.887719 3.141345 5.733628 7.393540 9.316657 0.962817 6.534590 7.374384 2.592467 1.605727 6.694385 3.100616 8.743024 9.286808 7.000175 6.377682 0.000000 3.287765 2.059726 4.315613 3.972609 3.634854 3.151430 5.047799 6.483889 8.702676 1.562103 5.783298 6.673847 2.994325 2.139091 5.876147 3.619835 8.102460 8.655885 6.137945 5.545381 0.966920 0.000000 2.091478 2.990631 2.366062 3.081499 0.964953 1.751740 4.490978 5.767524 7.102285 5.304524 5.296048 5.855359 2.929483 3.508517 5.150035 3.559161 6.968807 7.827079 5.056259 4.211008 4.541910 4.293497 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5791,.3016,-.4004;-1.2844,.6535,.7381;.1493,1.3762,-.927;.2952,-.7777,-.1089;-1.5335,-.1609,-1.4692;-2.5341,-.5847,-1.1629;1.7863,-.6409,.5364;2.8295,2.8578,.5785;5.0088,-1.8092,-.8388;-4.5182,.224,2.1864;2.6655,-.3008,.8431;3.4337,-.8596,.4954;-3.677,-1.0165,-.7757;-3.8635,-.7387,.1693;2.7268,.7021,.5729;-3.8406,-1.9622,-.8677;4.636,-1.7308,.0463;5.181,-2.2556,.6436;2.6101,2.0711,.067;1.7393,2.2005,-.3457;-3.8146,-.1934,1.6788;-3.0015,.3098,1.8225;-1.5858,.4315,-2.229; 1.3754010 0.3631843 0.3449447 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= 298 RedAO= T EigKep= 2.36D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902353931532 -783.902353932 1 7.815397005066e+02 -3.156220358008e+03 9.361520755024e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT32.600S Wed Jun 28 11:24:50 2023 -24.79195 -24.78862 -24.77863 -19.34083 -19.30989 -19.30429 -19.29655 -19.29203 -19.26814 -7.00952 -1.34640 -1.30466 -1.29886 -1.24490 -1.21016 -1.19209 -1.18375 -1.17839 -1.15416 -0.76032 -0.74897 -0.73795 -0.72923 -0.71462 -0.70864 -0.70674 -0.68551 -0.66801 -0.64945 -0.64070 -0.59961 -0.58799 -0.56640 -0.56215 -0.55637 -0.54967 -0.54020 -0.53853 -0.53131 -0.51971 -0.51049 -0.49781 -0.49631 -0.49228 -0.48984 -0.46225 -0.13426 -0.12146 -0.10581 -0.09331 -0.07322 -0.06495 -0.04562 -0.03516 -0.02833 -0.02378 -0.00740 -0.00062 0.00703 0.01128 0.01790 0.02238 0.02681 0.03762 0.04247 0.04861 0.05606 0.05966 0.06609 0.07119 0.07971 0.08024 0.08658 0.08982 0.10003 0.10243 0.10421 0.12036 0.12639 0.13843 0.14220 0.14391 0.14746 0.15711 0.17143 0.17361 0.17637 0.18976 0.19283 0.20262 0.20753 0.21535 0.22999 0.23441 0.24417 0.26527 0.28269 0.30468 0.32225 0.33943 0.34805 0.35090 0.36277 0.37193 0.37545 0.37739 0.38751 0.38955 0.39539 0.40758 0.42360 0.43470 0.44457 0.45097 0.47730 0.48497 0.51062 0.51410 0.52792 0.64614 0.74262 0.75533 0.78134 0.79555 0.79627 0.81571 0.82057 0.83034 0.84956 0.86313 0.87338 0.87523 0.87932 0.89056 0.90867 0.91446 0.92815 0.94138 0.96553 1.01675 1.06149 1.08045 1.09236 1.11174 1.11437 1.13770 1.15476 1.17275 1.17760 1.19161 1.22302 1.22508 1.23104 1.24197 1.25182 1.26673 1.27027 1.27298 1.28908 1.29551 1.30336 1.31830 1.31965 1.32805 1.33915 1.34674 1.36142 1.38109 1.39351 1.43501 1.44476 1.46151 1.50199 1.50624 1.52773 1.58909 1.61801 1.63058 1.66129 1.72505 1.74346 1.77085 1.80866 1.82534 1.83911 1.86119 1.87118 1.88536 1.89943 1.90593 1.90819 1.94461 1.95224 2.03553 2.05890 2.08116 2.10138 2.12644 2.15584 2.17017 2.18491 2.19500 2.25185 2.29975 2.32547 2.35925 2.38755 2.42761 2.46323 2.50648 2.51935 2.53923 2.58391 2.59709 2.62354 2.68644 2.89159 2.95847 2.97055 2.98563 2.99832 3.02172 3.03436 3.03891 3.08082 3.11312 3.13109 3.14486 3.15304 3.16815 3.18705 3.20101 3.32149 3.48037 3.51156 3.52743 3.55728 3.57480 3.63138 3.64132 3.65478 3.66895 3.67066 3.67827 3.69003 3.69589 3.70434 3.71371 3.72159 3.73930 3.74269 3.76875 3.77912 3.84280 3.87267 3.95440 4.10268 4.11531 4.23411 4.51738 4.53247 4.76684 4.79902 4.81747 4.83911 4.87712 4.89542 5.12597 5.13659 5.20281 5.21820 5.34656 5.46111 5.47850 5.50068 5.54181 5.57739 5.66613 5.77434 6.15964 6.18653 6.20742 6.26588 6.29118 6.34414 6.42278 6.47900 6.51825 14.40489 49.67943 49.71919 49.72281 49.74111 49.75541 49.77696 66.68414 66.69766 66.70346 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 B F F F O H H H H H O H O H H H O H O H O H H 1.016702 -0.373892 -0.466544 -0.371688 -0.802645 0.603609 0.370194 0.325916 0.324698 0.320257 -0.601634 0.559906 -0.658236 0.457103 0.488403 0.316620 -0.636187 0.328990 -0.601804 0.340438 -0.612621 0.325371 0.347044 1.00000 3.7938 -1.2934 -0.0286 4.0083 23.2488 -38.2286 -47.4029 -6.6930 -0.5963 5.2743 44.0431 -17.4344 -26.6087 -6.6930 -0.5963 5.2743 132.0021 7.0066 -4.6664 48.6267 -100.7597 36.3138 -21.1356 5.9920 5.6167 -6.3664 -880.5569 -328.2672 -284.4268 -446.4141 -192.5279 47.1359 30.7651 -39.0962 8.3304 -153.4681 -329.1669 -124.6630 86.4224 59.5021 -49.4033 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 28-Jun-2023 0 Wavefunction basicity/ CONF70 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9023539 RMSD=3.132e-09 Dipole=1.4932295,0.4370914,-0.2571833 Quadrupole=24.8552875,-13.1440429,-11.7112446,19.7654571,0.6185102,1.1094987 PG=C01 [X(B1F3H13O6)] 0 -0.7846434521 0.3061893767 0.1742062346 0 -1.1683402642 -0.771122496 0.955000151 0 -0.6326372272 1.4788559297 0.9254086598 0 0.4275991024 0.0035034214 -0.4990459034 0 -1.8323098427 0.5761273646 -0.8729767615 0 -2.5007653645 -0.2695287921 -1.208755848 0 1.9246616636 0.1717406233 0.1245624407 0 1.7817246861 2.0046069524 3.2791026958 0 4.7450193323 2.1792239255 -1.1623865326 0 -3.4773379768 -3.4924012618 0.9050202624 0 2.7032879568 0.436146189 0.6782323304 0 3.4568032494 0.8167945244 0.1208951502 0 -3.2686833078 -1.2443969098 -1.5287960313 0 -3.2250910294 -1.9747959772 -0.8435372145 0 2.3603454617 1.0886631022 1.4126124096 0 -3.1493037576 -1.6243488748 -2.4069090223 0 4.6650144127 1.3369414797 -0.7012128798 0 5.5053087394 0.8724813542 -0.7871371005 0 1.6694475963 2.0048147378 2.3219580931 0 0.7185772323 2.020612979 2.119675072 0 -2.876145788 -2.9524731372 0.3815115668 0 -2.2589802415 -2.5181247078 0.9859798632 0 -2.3032569261 1.4091230483 -0.7486329281 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.7846,.3062,.1742;-1.1683,-.7711,.955;-.6326,1.4789,.9254;.4276,.0035,-.499;-1.8323,.5761,-.873;-2.5008,-.2695,-1.2088;1.9247,.1717,.1246;1.7817,2.0046,3.2791;4.745,2.1792,-1.1624;-3.4773,-3.4924,.905;2.7033,.4361,.6782;3.4568,.8168,.1209;-3.2687,-1.2444,-1.5288;-3.2251,-1.9748,-.8435;2.3603,1.0887,1.4126;-3.1493,-1.6243,-2.4069;4.665,1.3369,-.7012;5.5053,.8725,-.7871;1.6694,2.0048,2.322;.7186,2.0206,2.1197;-2.8761,-2.9525,.3815;-2.259,-2.5181,.986;-2.3033,1.4091,-.7486; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF70 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 654.6456815919 23 23 23 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) -0.0194535240 0.000000 1.384725 0.000000 1.400913 2.313062 0.000000 1.419302 2.293756 2.308644 0.000000 1.505677 2.365890 2.342717 2.361125 0.000000 2.277962 2.590134 3.331878 3.025484 1.129033 0.000000 2.713093 3.338455 2.981557 1.630456 3.908126 4.642937 0.000000 4.371642 4.670012 3.412541 4.484694 5.686964 6.606988 3.651158 0.000000 5.989316 6.939430 5.811075 4.879949 6.776056 7.648525 3.693324 5.342137 0.000000 4.713171 3.569219 5.727664 5.425982 4.735010 3.976009 6.573937 7.969386 10.200425 0.000000 3.526556 4.064924 3.503817 2.598446 4.795570 5.580401 0.991322 3.173937 3.254975 7.327009 0.000000 4.272403 4.960762 4.220082 3.197162 5.387060 6.200056 1.662398 3.767103 2.272119 8.201606 1.011584 0.000000 3.387475 3.287046 4.515303 4.034866 2.409891 1.281597 5.631152 7.692759 8.722091 3.319717 6.584804 7.225106 0.000000 3.492060 2.985597 4.666658 4.168272 2.906530 1.888377 5.662578 7.609206 8.993342 2.328993 6.578305 7.305533 1.002478 0.000000 3.469419 4.014951 3.057379 2.927032 4.802600 5.687412 1.640012 2.158134 3.675134 7.437899 1.040530 1.716003 6.766167 6.758113 0.000000 3.997593 3.994327 5.202675 4.368533 2.988230 1.921382 5.948059 8.355543 8.850782 3.816556 6.929399 7.482622 0.964208 1.603960 7.232248 0.000000 5.614943 6.419891 5.543568 4.446866 6.543972 7.361165 3.090167 4.960045 0.963598 9.602106 2.561771 1.551189 8.384018 8.558132 3.137100 8.528904 0.000000 6.388143 7.090421 6.401163 5.159579 7.344102 8.098097 3.760754 5.628596 1.557700 10.129340 3.192024 2.241428 9.056167 9.183139 3.844012 9.152057 0.963951 0.000000 3.677054 4.198505 2.743461 3.674983 4.950865 5.918552 2.872950 0.963707 4.650830 7.662669 2.496273 3.074201 7.054844 7.057915 1.464098 7.665075 4.308020 5.065815 0.000000 2.997294 3.565209 1.882964 3.318298 4.189216 5.165982 2.975474 1.573153 5.197049 7.033805 2.920166 3.597524 6.314260 6.347948 2.015905 6.981133 4.898896 5.716692 0.972277 0.000000 3.877659 2.829095 4.996582 4.519724 3.887719 3.141345 5.733628 7.393540 9.316657 0.962817 6.534590 7.374384 2.592467 1.605727 6.694385 3.100616 8.743024 9.286808 7.000175 6.377682 0.000000 3.287765 2.059726 4.315613 3.972609 3.634854 3.151430 5.047799 6.483889 8.702676 1.562103 5.783298 6.673847 2.994325 2.139091 5.876147 3.619835 8.102460 8.655885 6.137945 5.545381 0.966920 0.000000 2.091478 2.990631 2.366062 3.081499 0.964953 1.751740 4.490978 5.767524 7.102285 5.304524 5.296048 5.855359 2.929483 3.508517 5.150035 3.559161 6.968807 7.827079 5.056259 4.211008 4.541910 4.293497 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5791,.3016,-.4004;-1.2844,.6535,.7381;.1493,1.3762,-.927;.2952,-.7777,-.1089;-1.5335,-.1609,-1.4692;-2.5341,-.5847,-1.1629;1.7863,-.6409,.5364;2.8295,2.8578,.5785;5.0088,-1.8092,-.8388;-4.5182,.224,2.1864;2.6655,-.3008,.8431;3.4337,-.8596,.4954;-3.677,-1.0165,-.7757;-3.8635,-.7387,.1693;2.7268,.7021,.5729;-3.8406,-1.9622,-.8677;4.636,-1.7308,.0463;5.181,-2.2556,.6436;2.6101,2.0711,.067;1.7393,2.2005,-.3457;-3.8146,-.1934,1.6788;-3.0015,.3098,1.8225;-1.5858,.4315,-2.229; 1.3754010 0.3631843 0.3449447 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= 298 RedAO= T EigKep= 2.36D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902353931532 -783.902353932 1 7.815397005066e+02 -3.156220358008e+03 9.361520755024e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT859.700S Wed Jun 28 11:26:52 2023 -24.79195 -24.78862 -24.77863 -19.34083 -19.30989 -19.30429 -19.29655 -19.29203 -19.26814 -7.00952 -1.34640 -1.30466 -1.29886 -1.24490 -1.21016 -1.19209 -1.18375 -1.17839 -1.15416 -0.76032 -0.74897 -0.73795 -0.72923 -0.71462 -0.70864 -0.70674 -0.68551 -0.66801 -0.64945 -0.64070 -0.59961 -0.58799 -0.56640 -0.56215 -0.55637 -0.54967 -0.54020 -0.53853 -0.53131 -0.51971 -0.51049 -0.49781 -0.49631 -0.49228 -0.48984 -0.46225 -0.13426 -0.12146 -0.10581 -0.09331 -0.07322 -0.06495 -0.04562 -0.03516 -0.02833 -0.02378 -0.00740 -0.00062 0.00703 0.01128 0.01790 0.02238 0.02681 0.03762 0.04247 0.04861 0.05606 0.05966 0.06609 0.07119 0.07971 0.08024 0.08658 0.08982 0.10003 0.10243 0.10421 0.12036 0.12639 0.13843 0.14220 0.14391 0.14746 0.15711 0.17143 0.17361 0.17637 0.18976 0.19283 0.20262 0.20753 0.21535 0.22999 0.23441 0.24417 0.26527 0.28269 0.30468 0.32225 0.33943 0.34805 0.35090 0.36277 0.37193 0.37545 0.37739 0.38751 0.38955 0.39539 0.40758 0.42360 0.43470 0.44457 0.45097 0.47730 0.48497 0.51062 0.51410 0.52792 0.64614 0.74262 0.75533 0.78134 0.79555 0.79627 0.81571 0.82057 0.83034 0.84956 0.86313 0.87338 0.87523 0.87932 0.89056 0.90867 0.91446 0.92815 0.94138 0.96553 1.01675 1.06149 1.08045 1.09236 1.11174 1.11437 1.13770 1.15476 1.17275 1.17760 1.19161 1.22302 1.22508 1.23104 1.24197 1.25182 1.26673 1.27027 1.27298 1.28908 1.29551 1.30336 1.31830 1.31965 1.32805 1.33915 1.34674 1.36142 1.38109 1.39351 1.43501 1.44476 1.46151 1.50199 1.50624 1.52773 1.58909 1.61801 1.63058 1.66129 1.72505 1.74346 1.77085 1.80866 1.82534 1.83911 1.86119 1.87118 1.88536 1.89943 1.90593 1.90819 1.94461 1.95224 2.03553 2.05890 2.08116 2.10138 2.12644 2.15584 2.17017 2.18491 2.19500 2.25185 2.29975 2.32547 2.35925 2.38755 2.42761 2.46323 2.50648 2.51935 2.53923 2.58391 2.59709 2.62354 2.68644 2.89159 2.95847 2.97055 2.98563 2.99832 3.02172 3.03436 3.03891 3.08082 3.11312 3.13109 3.14486 3.15304 3.16815 3.18705 3.20101 3.32149 3.48037 3.51156 3.52743 3.55728 3.57480 3.63138 3.64132 3.65478 3.66895 3.67066 3.67827 3.69003 3.69589 3.70434 3.71371 3.72159 3.73930 3.74269 3.76875 3.77912 3.84280 3.87267 3.95440 4.10268 4.11531 4.23411 4.51738 4.53247 4.76684 4.79902 4.81747 4.83911 4.87712 4.89542 5.12597 5.13659 5.20281 5.21820 5.34656 5.46111 5.47850 5.50068 5.54181 5.57739 5.66613 5.77434 6.15964 6.18653 6.20742 6.26588 6.29118 6.34414 6.42278 6.47900 6.51825 14.40489 49.67943 49.71919 49.72281 49.74111 49.75541 49.77696 66.68414 66.69766 66.70346 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 B F F F O H H H H H O H O H H H O H O H O H H 1.016702 -0.373892 -0.466544 -0.371688 -0.802645 0.603609 0.370194 0.325916 0.324698 0.320257 -0.601634 0.559906 -0.658236 0.457103 0.488403 0.316620 -0.636187 0.328990 -0.601804 0.340438 -0.612621 0.325371 0.347044 1.00000 3.7938 -1.2934 -0.0286 4.0083 23.2488 -38.2286 -47.4029 -6.6930 -0.5963 5.2743 44.0431 -17.4344 -26.6087 -6.6930 -0.5963 5.2743 132.0021 7.0066 -4.6664 48.6267 -100.7597 36.3138 -21.1356 5.9920 5.6167 -6.3664 -880.5569 -328.2672 -284.4268 -446.4141 -192.5279 47.1359 30.7651 -39.0962 8.3304 -153.4681 -329.1669 -124.6630 86.4224 59.5021 -49.4033 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 28-Jun-2023 0 Wavefunction basicity/ CONF70 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9023539 RMSD=3.132e-09 Dipole=1.4932295,0.4370914,-0.2571833 Quadrupole=24.8552875,-13.1440429,-11.7112446,19.7654571,0.6185102,1.1094987 PG=C01 [X(B1F3H13O6)] 0 -0.7846434521 0.3061893767 0.1742062346 0 -1.1683402642 -0.771122496 0.955000151 0 -0.6326372272 1.4788559297 0.9254086598 0 0.4275991024 0.0035034214 -0.4990459034 0 -1.8323098427 0.5761273646 -0.8729767615 0 -2.5007653645 -0.2695287921 -1.208755848 0 1.9246616636 0.1717406233 0.1245624407 0 1.7817246861 2.0046069524 3.2791026958 0 4.7450193323 2.1792239255 -1.1623865326 0 -3.4773379768 -3.4924012618 0.9050202624 0 2.7032879568 0.436146189 0.6782323304 0 3.4568032494 0.8167945244 0.1208951502 0 -3.2686833078 -1.2443969098 -1.5287960313 0 -3.2250910294 -1.9747959772 -0.8435372145 0 2.3603454617 1.0886631022 1.4126124096 0 -3.1493037576 -1.6243488748 -2.4069090223 0 4.6650144127 1.3369414797 -0.7012128798 0 5.5053087394 0.8724813542 -0.7871371005 0 1.6694475963 2.0048147378 2.3219580931 0 0.7185772323 2.020612979 2.119675072 0 -2.876145788 -2.9524731372 0.3815115668 0 -2.2589802415 -2.5181247078 0.9859798632 0 -2.3032569261 1.4091230483 -0.7486329281 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.7846,.3062,.1742;-1.1683,-.7711,.955;-.6326,1.4789,.9254;.4276,.0035,-.499;-1.8323,.5761,-.873;-2.5008,-.2695,-1.2088;1.9247,.1717,.1246;1.7817,2.0046,3.2791;4.745,2.1792,-1.1624;-3.4773,-3.4924,.905;2.7033,.4361,.6782;3.4568,.8168,.1209;-3.2687,-1.2444,-1.5288;-3.2251,-1.9748,-.8435;2.3603,1.0887,1.4126;-3.1493,-1.6243,-2.4069;4.665,1.3369,-.7012;5.5053,.8725,-.7871;1.6694,2.0048,2.322;.7186,2.0206,2.1197;-2.8761,-2.9525,.3815;-2.259,-2.5181,.986;-2.3033,1.4091,-.7486; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF70 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 654.6456815919 23 23 23 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) -0.0194535240 0.000000 1.384725 0.000000 1.400913 2.313062 0.000000 1.419302 2.293756 2.308644 0.000000 1.505677 2.365890 2.342717 2.361125 0.000000 2.277962 2.590134 3.331878 3.025484 1.129033 0.000000 2.713093 3.338455 2.981557 1.630456 3.908126 4.642937 0.000000 4.371642 4.670012 3.412541 4.484694 5.686964 6.606988 3.651158 0.000000 5.989316 6.939430 5.811075 4.879949 6.776056 7.648525 3.693324 5.342137 0.000000 4.713171 3.569219 5.727664 5.425982 4.735010 3.976009 6.573937 7.969386 10.200425 0.000000 3.526556 4.064924 3.503817 2.598446 4.795570 5.580401 0.991322 3.173937 3.254975 7.327009 0.000000 4.272403 4.960762 4.220082 3.197162 5.387060 6.200056 1.662398 3.767103 2.272119 8.201606 1.011584 0.000000 3.387475 3.287046 4.515303 4.034866 2.409891 1.281597 5.631152 7.692759 8.722091 3.319717 6.584804 7.225106 0.000000 3.492060 2.985597 4.666658 4.168272 2.906530 1.888377 5.662578 7.609206 8.993342 2.328993 6.578305 7.305533 1.002478 0.000000 3.469419 4.014951 3.057379 2.927032 4.802600 5.687412 1.640012 2.158134 3.675134 7.437899 1.040530 1.716003 6.766167 6.758113 0.000000 3.997593 3.994327 5.202675 4.368533 2.988230 1.921382 5.948059 8.355543 8.850782 3.816556 6.929399 7.482622 0.964208 1.603960 7.232248 0.000000 5.614943 6.419891 5.543568 4.446866 6.543972 7.361165 3.090167 4.960045 0.963598 9.602106 2.561771 1.551189 8.384018 8.558132 3.137100 8.528904 0.000000 6.388143 7.090421 6.401163 5.159579 7.344102 8.098097 3.760754 5.628596 1.557700 10.129340 3.192024 2.241428 9.056167 9.183139 3.844012 9.152057 0.963951 0.000000 3.677054 4.198505 2.743461 3.674983 4.950865 5.918552 2.872950 0.963707 4.650830 7.662669 2.496273 3.074201 7.054844 7.057915 1.464098 7.665075 4.308020 5.065815 0.000000 2.997294 3.565209 1.882964 3.318298 4.189216 5.165982 2.975474 1.573153 5.197049 7.033805 2.920166 3.597524 6.314260 6.347948 2.015905 6.981133 4.898896 5.716692 0.972277 0.000000 3.877659 2.829095 4.996582 4.519724 3.887719 3.141345 5.733628 7.393540 9.316657 0.962817 6.534590 7.374384 2.592467 1.605727 6.694385 3.100616 8.743024 9.286808 7.000175 6.377682 0.000000 3.287765 2.059726 4.315613 3.972609 3.634854 3.151430 5.047799 6.483889 8.702676 1.562103 5.783298 6.673847 2.994325 2.139091 5.876147 3.619835 8.102460 8.655885 6.137945 5.545381 0.966920 0.000000 2.091478 2.990631 2.366062 3.081499 0.964953 1.751740 4.490978 5.767524 7.102285 5.304524 5.296048 5.855359 2.929483 3.508517 5.150035 3.559161 6.968807 7.827079 5.056259 4.211008 4.541910 4.293497 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5791,.3016,-.4004;-1.2844,.6535,.7381;.1493,1.3762,-.927;.2952,-.7777,-.1089;-1.5335,-.1609,-1.4692;-2.5341,-.5847,-1.1629;1.7863,-.6409,.5364;2.8295,2.8578,.5785;5.0088,-1.8092,-.8388;-4.5182,.224,2.1864;2.6655,-.3008,.8431;3.4337,-.8596,.4954;-3.677,-1.0165,-.7757;-3.8635,-.7387,.1693;2.7268,.7021,.5729;-3.8406,-1.9622,-.8677;4.636,-1.7308,.0463;5.181,-2.2556,.6436;2.6101,2.0711,.067;1.7393,2.2005,-.3457;-3.8146,-.1934,1.6788;-3.0015,.3098,1.8225;-1.5858,.4315,-2.229; 1.3754010 0.3631843 0.3449447 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= 507 RedAO= T EigKep= 4.52D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907680732837 -783.944508336158 -0.036827603320 -783.944676348075 -0.000168011918 -783.944888074094 -0.000211726019 -783.944899763331 -0.000011689237 -783.944900751447 -0.000000988117 -783.944900802158 -0.000000050711 -783.944900811737 -0.000000009579 -783.944900811780 -0.000000000043 -783.944900812 9 7.814142289248e+02 -3.156352010733e+03 9.363666529283e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT826.400S Wed Jun 28 11:28:36 2023 -24.79021 -24.78593 -24.77598 -19.33992 -19.30777 -19.30373 -19.29573 -19.29144 -19.26736 -6.99836 -1.34200 -1.30120 -1.29482 -1.24316 -1.20768 -1.19070 -1.18186 -1.17642 -1.15230 -0.75812 -0.74665 -0.73519 -0.72610 -0.71309 -0.70665 -0.70474 -0.68299 -0.66483 -0.64606 -0.63720 -0.59882 -0.58651 -0.56566 -0.56040 -0.55483 -0.54871 -0.54007 -0.53740 -0.52996 -0.51878 -0.50939 -0.49759 -0.49665 -0.49236 -0.48979 -0.46241 -0.13434 -0.12148 -0.10584 -0.09333 -0.07356 -0.06612 -0.04702 -0.03637 -0.02926 -0.02489 -0.00918 -0.00243 0.00573 0.00870 0.01651 0.02090 0.02552 0.03552 0.04047 0.04547 0.05153 0.05596 0.06151 0.06924 0.07586 0.07866 0.08351 0.08816 0.09475 0.09600 0.09920 0.11501 0.12057 0.13391 0.13779 0.14092 0.14463 0.15306 0.16580 0.16828 0.17062 0.18069 0.18342 0.19691 0.20061 0.20832 0.21577 0.22643 0.22950 0.24968 0.25964 0.27658 0.27980 0.29456 0.30432 0.32972 0.33026 0.33596 0.34457 0.34866 0.35699 0.35935 0.36381 0.37421 0.37589 0.38566 0.39571 0.40358 0.41323 0.43727 0.43939 0.45398 0.46601 0.47130 0.47826 0.48910 0.50372 0.51250 0.52484 0.53168 0.53986 0.56814 0.57116 0.58897 0.60164 0.60445 0.61790 0.62768 0.64439 0.65391 0.65794 0.67107 0.68698 0.69236 0.71142 0.72323 0.73063 0.73662 0.74532 0.75110 0.75789 0.78424 0.78629 0.81428 0.83031 0.83883 0.84104 0.84524 0.85463 0.86041 0.87694 0.88313 0.89077 0.90010 0.91731 0.91981 0.92492 0.94400 0.95408 0.96287 0.97230 0.97823 0.99486 0.99854 1.00934 1.01389 1.02313 1.03597 1.04889 1.05530 1.06084 1.06988 1.07609 1.08070 1.08770 1.09924 1.11057 1.11411 1.12504 1.13186 1.14321 1.15847 1.17167 1.18672 1.19187 1.20796 1.21007 1.21618 1.23384 1.24349 1.25047 1.26336 1.27237 1.27887 1.28297 1.30774 1.31982 1.32397 1.32704 1.35067 1.35644 1.36671 1.36831 1.37339 1.39033 1.41220 1.42371 1.42709 1.44625 1.46061 1.46626 1.47843 1.50668 1.52117 1.53076 1.53805 1.54634 1.55517 1.56912 1.60370 1.62307 1.64099 1.65523 1.67288 1.67966 1.70828 1.72649 1.75557 1.78780 1.80501 1.83100 1.86524 1.92418 1.94174 1.96341 2.03194 2.05982 2.08540 2.11039 2.11835 2.16187 2.18286 2.21705 2.33507 2.36892 2.43817 2.47515 2.50881 2.54478 2.56184 2.58459 2.58733 2.60545 2.61363 2.62796 2.64369 2.65762 2.67500 2.72894 2.76417 2.77200 2.81393 2.85235 2.89088 2.90521 2.94343 2.98220 3.01623 3.02884 3.05677 3.08065 3.09352 3.11208 3.12067 3.12676 3.14013 3.16474 3.16628 3.17606 3.19745 3.21578 3.24035 3.24574 3.26223 3.26724 3.28008 3.28649 3.29117 3.31204 3.33475 3.34889 3.36670 3.38101 3.38729 3.42457 3.45286 3.54024 3.60111 3.62362 3.66532 3.66756 3.68296 3.77492 3.81067 3.82250 3.82979 3.83926 3.85070 3.85087 3.91029 3.93762 3.94498 3.95862 3.96937 4.00770 4.08010 4.09660 4.13410 4.18067 4.18736 4.19000 4.20127 4.23148 4.33698 4.41275 4.44929 4.46898 4.49743 4.50125 4.52397 4.54187 4.54756 4.55490 4.58697 4.58776 4.60199 4.61821 4.62057 4.63221 4.66344 4.68127 4.69141 4.73081 4.73552 4.77875 4.79276 4.81139 4.82551 4.83686 4.85512 4.86722 4.91153 4.92228 4.93948 4.96784 4.96811 4.97754 4.99253 4.99924 5.02289 5.05258 5.06732 5.07157 5.07433 5.07827 5.09289 5.09692 5.10149 5.13131 5.13540 5.15239 5.18451 5.19045 5.21782 5.24950 5.25656 5.28704 5.29672 5.30274 5.31343 5.31706 5.33829 5.37925 5.38428 5.39186 5.40712 5.42487 5.46117 5.46734 5.47385 5.53703 5.56599 5.57342 5.58809 5.61073 5.63451 5.64286 5.65022 5.65258 5.69638 5.70145 5.79690 6.00981 6.25615 6.31009 6.33579 6.37555 6.44015 6.44153 6.50797 6.51434 6.52128 6.52261 6.53595 6.53799 6.55956 6.57464 6.60156 6.62025 6.64753 6.68255 6.73931 6.74776 6.77072 6.79797 6.83556 6.84776 6.85154 6.86490 6.87391 6.89258 6.90142 6.91996 6.96494 6.97006 7.03240 7.04141 7.09440 7.21661 7.23911 7.28059 7.32776 7.33714 7.58209 7.89289 7.91577 14.16177 14.17433 14.20321 14.21998 14.22760 14.23292 14.24297 14.25409 14.27028 14.27687 14.28830 14.30148 14.30690 14.31380 14.31630 14.33546 14.37528 14.43345 14.52022 14.52666 14.52987 14.54697 14.61905 14.66989 14.75881 14.80269 14.84660 14.89584 14.92263 14.93949 15.87020 19.20634 19.21424 19.22265 19.22778 19.24174 19.25239 19.26589 19.29636 19.33952 19.37704 19.41416 19.44834 19.46228 19.50248 19.52500 49.79160 49.83980 49.84741 49.88666 49.89300 49.99311 66.84175 66.93064 66.95410 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 B F F F O H H H H H O H O H H H O H O H O H H 1.135070 -0.376755 -0.417633 -0.447852 -0.856618 0.678538 0.406488 0.268417 0.252370 0.265177 -0.684354 0.560327 -0.677692 0.499260 0.582085 0.257113 -0.494070 0.258299 -0.593418 0.358662 -0.581390 0.341053 0.266925 1.00000 3.7679 -1.3661 -0.0426 4.0082 23.3304 -38.1906 -47.0424 -6.2069 -0.3399 5.0003 43.9646 -17.5563 -26.4082 -6.2069 -0.3399 5.0003 128.1642 6.7049 -4.6471 47.8561 -99.0743 35.7467 -20.7762 5.6062 5.4529 -6.2054 -886.5838 -330.7905 -284.4976 -429.5900 -185.9370 47.5958 29.8543 -37.3220 7.3581 -157.5969 -326.7347 -124.0882 82.2750 58.6580 -47.6833 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 28-Jun-2023 0 Single Point basicity/ CONF70 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9449008 RMSD=8.415e-09 Dipole=1.4912769,0.4255966,-0.2857683 Quadrupole=24.7597556,-12.9443001,-11.8154555,19.6105387,0.9928413,1.2864983 PG=C01 [X(B1F3H13O6)] 0 -0.7846434521 0.3061893767 0.1742062346 0 -1.1683402642 -0.771122496 0.955000151 0 -0.6326372272 1.4788559297 0.9254086598 0 0.4275991024 0.0035034214 -0.4990459034 0 -1.8323098427 0.5761273646 -0.8729767615 0 -2.5007653645 -0.2695287921 -1.208755848 0 1.9246616636 0.1717406233 0.1245624407 0 1.7817246861 2.0046069524 3.2791026958 0 4.7450193323 2.1792239255 -1.1623865326 0 -3.4773379768 -3.4924012618 0.9050202624 0 2.7032879568 0.436146189 0.6782323304 0 3.4568032494 0.8167945244 0.1208951502 0 -3.2686833078 -1.2443969098 -1.5287960313 0 -3.2250910294 -1.9747959772 -0.8435372145 0 2.3603454617 1.0886631022 1.4126124096 0 -3.1493037576 -1.6243488748 -2.4069090223 0 4.6650144127 1.3369414797 -0.7012128798 0 5.5053087394 0.8724813542 -0.7871371005 0 1.6694475963 2.0048147378 2.3219580931 0 0.7185772323 2.020612979 2.119675072 0 -2.876145788 -2.9524731372 0.3815115668 0 -2.2589802415 -2.5181247078 0.9859798632 0 -2.3032569261 1.4091230483 -0.7486329281