Gaussian 16 GINC-CIBELES08 LAMSABHI Optimization basicity/ CONF36 water 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 scrf=(smd,Solvent=Water) 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:.0177,-.6764,-.2541;-.9193,-1.538,.318;-.6448,.0457,-1.2966;.4981,.2277,.6867;1.1563,-1.4188,-.7863;-2.0119,.916,-.7705;2.3825,-.8492,-.9816;5.689,-1.6097,.2974;-1.4201,3.6041,1.0836;-4.2005,-.2428,1.7235;3.365,-.4326,-1.1208;3.2963,.5311,-1.0474;-2.7654,1.3556,-.3118;-2.3509,1.9579,.4268;3.994,-.7618,-.3648;-3.3142,.6007,.1504;-1.7277,2.7799,1.4798;-.9202,2.3166,1.7367;4.8989,-1.2339,.7039;4.4768,-1.9763,1.153;-4.0547,-.4856,.8007;-3.4487,-1.2364,.8396;.9327,-2.0158,-1.5108; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141936/Gau-10231.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141936/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF36 water 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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3957 1.4308 1.3904 1.4598 1.7039 1.366 0.965 0.9856 1.0762 0.9648 0.9648 0.9652 0.9689 1.0371 1.0393 1.0415 1.4741 1.4777 1.4667 0.9658 0.9649 0.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.4203 110.8562 111.0453 108.9555 110.6233 107.9361 113.8468 122.6923 114.0517 111.0182 108.0868 109.6636 107.6646 106.5247 106.6171 108.3495 108.5311 104.6234 106.0164 108.7332 104.7481 108.3381 108.2931 104.5847 106.0746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 18 9 1 18 1 18 9 1 18 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.3711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.589 178.147 180.4757 178.4488 187.6942 178.5912 180.2785 180.0963 180.0386 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 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 57.3369 -62.8154 178.6841 -157.3246 63.8125 83.4961 -55.3668 -35.6226 -174.4856 57.6334 -55.0996 -13.06 104.0798 127.6307 -115.2295 127.5449 14.2961 -114.9199 131.8312 81.1226 -30.5628 -165.0344 83.2801 129.9772 18.4009 16.0672 -95.5091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 649.7254109183 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= 2.11D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 79 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00179 0.00224 0.00282 0.00484 0.00764 0.01082 0.01474 0.02230 0.02520 0.02916 0.03212 0.03475 0.03979 0.04220 0.04637 0.04861 0.05104 0.05443 0.05929 0.06727 0.07054 0.07459 0.07802 0.08372 0.09173 0.10141 0.10931 0.11275 0.11337 0.12061 0.12567 0.13187 0.13419 0.14070 0.14527 0.15242 0.15420 0.16293 0.16501 0.20954 0.21373 0.27163 0.35104 0.37505 0.39847 0.41043 0.41969 0.42295 0.43714 0.46587 0.49720 0.53542 0.53877 0.54474 0.54526 0.54825 0.55806 0.56077 0.57607 0.66147 0.77363 0.95735 -4.65062679e-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 A35 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 2.67640 2.70279 2.69724 2.73192 3.41993 2.72621 1.82558 1.85805 1.99225 1.82742 1.82728 1.82731 1.83446 1.95463 1.95372 1.95952 2.86394 2.85174 2.84546 1.83814 1.83605 1.83938 1.88974 1.90068 1.94976 1.88658 1.95123 1.88435 2.07960 2.03697 1.96431 1.93113 1.89649 1.84361 1.89656 1.82041 1.82399 1.86126 1.95651 1.84176 1.76161 1.94932 1.84320 1.77031 1.94226 1.84510 1.75067 2.76352 3.06640 2.98569 2.97852 2.98588 3.42184 3.07539 3.18284 3.09219 3.17583 0.95319 -1.10324 3.10834 -3.05254 0.97019 1.10978 -1.15067 -0.96314 3.05959 0.97263 -0.89580 -1.54561 0.47973 0.74793 2.77327 2.02226 0.09162 -2.25928 2.09326 1.40542 -0.52797 -2.99242 1.35738 2.54485 0.61804 0.65835 -1.26846 0.00004 -0.00004 -0.00002 0.00003 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 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 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00003 0.00006 -0.00001 0.00040 -0.00006 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00011 0.00019 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00005 -0.00005 0.00008 -0.00002 0.00008 -0.00008 -0.00009 0.00009 -0.00007 -0.00005 -0.00014 0.00007 0.00007 -0.00015 -0.00027 0.00003 0.00004 -0.00003 -0.00004 -0.00008 0.00001 -0.00003 -0.00007 -0.00003 0.00005 0.00016 -0.00006 0.00006 0.00034 0.00012 -0.00025 -0.00010 -0.00020 -0.00012 -0.00014 -0.00013 -0.00030 -0.00027 -0.00033 -0.00030 -0.00030 -0.00027 -0.00007 0.00008 0.00008 -0.00014 -0.00006 -0.00029 -0.00010 0.00002 -0.00026 -0.00014 0.00013 0.00015 0.00023 0.00026 -0.00004 0.00003 -0.00011 -0.00004 0.00005 -0.00008 -0.00007 0.00012 0.00000 -0.00006 0.00000 -0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00005 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00007 -0.00005 -0.00003 0.00004 -0.00022 0.00004 0.00008 0.00003 0.00009 0.00004 -0.00009 -0.00006 0.00008 -0.00003 0.00003 0.00002 -0.00007 0.00006 0.00016 0.00003 -0.00001 0.00000 -0.00014 -0.00001 -0.00011 0.00015 -0.00015 -0.00019 -0.00006 0.00005 0.00013 0.00014 -0.00003 -0.00008 -0.00006 -0.00011 -0.00005 -0.00010 -0.00004 -0.00013 -0.00007 0.00002 -0.00004 -0.00001 0.00011 -0.00006 0.00005 0.00002 -0.00015 0.00013 -0.00003 0.00007 0.00005 -0.00003 -0.00005 -0.00015 -0.00013 -0.00002 -0.00001 0.00003 -0.00011 -0.00002 0.00011 0.00040 -0.00012 0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00004 0.00016 0.00015 -0.00007 -0.00000 -0.00000 0.00002 0.00004 0.00003 -0.00007 0.00001 0.00004 -0.00005 0.00012 -0.00030 -0.00004 0.00017 -0.00004 0.00004 -0.00010 -0.00002 0.00001 -0.00007 -0.00030 0.00006 0.00006 -0.00010 0.00002 0.00008 0.00003 -0.00003 -0.00007 -0.00017 0.00004 0.00005 0.00009 -0.00009 0.00015 0.00005 -0.00021 0.00004 -0.00005 -0.00015 -0.00022 -0.00019 -0.00040 -0.00032 -0.00043 -0.00034 -0.00043 -0.00035 -0.00005 0.00004 0.00007 -0.00003 -0.00013 -0.00023 -0.00008 -0.00013 -0.00013 -0.00017 0.00020 0.00021 0.00020 0.00021 -0.00019 -0.00010 -0.00013 -0.00005 2.67644 2.70268 2.69723 2.73203 3.42033 2.72608 1.82558 1.85804 1.99231 1.82743 1.82728 1.82732 1.83447 1.95461 1.95369 1.95956 2.86410 2.85189 2.84539 1.83813 1.83605 1.83939 1.88977 1.90072 1.94969 1.88660 1.95126 1.88430 2.07972 2.03667 1.96427 1.93130 1.89645 1.84365 1.89647 1.82039 1.82400 1.86119 1.95621 1.84181 1.76167 1.94922 1.84322 1.77039 1.94230 1.84507 1.75061 2.76334 3.06644 2.98574 2.97862 2.98579 3.42199 3.07545 3.18263 3.09223 3.17578 0.95304 -1.10347 3.10815 -3.05294 0.96987 1.10936 -1.15102 -0.96357 3.05924 0.97257 -0.89576 -1.54553 0.47970 0.74780 2.77303 2.02217 0.09149 -2.25941 2.09309 1.40562 -0.52776 -2.99221 1.35759 2.54466 0.61794 0.65822 -1.26851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.001131 0.000459 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.046783e-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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4163 1.4303 1.4273 1.4457 1.8098 1.4426 0.9661 0.9832 1.0543 0.967 0.967 0.967 0.9708 1.0343 1.0339 1.0369 1.5155 1.5091 1.5058 0.9727 0.9716 0.9734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.2739 108.9011 111.713 108.0932 111.797 107.9654 119.1523 116.7099 112.5469 110.6459 108.661 105.6309 108.6651 104.3018 104.5068 106.6424 112.0997 105.5248 100.9328 111.6879 105.6077 101.4315 111.2835 105.7165 100.3063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 18 9 1 18 1 18 9 1 18 -1 -1 -1 -1 -1 -2 -2 -2 -2 158.3378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.6916 171.0674 170.6567 171.0782 196.0573 176.2069 182.363 177.1694 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 54.6137 -63.2113 178.0947 -174.8976 55.5877 63.586 -65.9287 -55.1839 175.3014 55.7274 -51.3255 -88.5567 27.4866 42.8531 158.8964 115.8667 5.2492 -129.4474 119.9351 80.5245 -30.2504 -171.4529 77.7722 145.8092 35.4111 37.7207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0193172481 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:.0177,-.6764,-.2541;-.9193,-1.538,.318;-.6448,.0457,-1.2966;.4981,.2277,.6867;1.1564,-1.4188,-.7863;-2.0119,.916,-.7705;2.3825,-.8492,-.9816;5.689,-1.6097,.2974;-1.4201,3.6041,1.0836;-4.2005,-.2428,1.7235;3.365,-.4326,-1.1208;3.2963,.5311,-1.0474;-2.7654,1.3556,-.3118;-2.3509,1.9579,.4268;3.994,-.7618,-.3648;-3.3142,.6007,.1504;-1.7277,2.7799,1.4798;-.9202,2.3166,1.7367;4.8989,-1.2339,.7039;4.4768,-1.9763,1.153;-4.0547,-.4856,.8007;-3.4487,-1.2364,.8396;.9327,-2.0158,-1.5108; 0.000000 1.395662 0.000000 1.430810 2.278326 0.000000 1.390397 2.294084 2.296272 0.000000 1.459777 2.354161 2.376871 2.305266 0.000000 2.630912 2.898427 1.703879 2.982800 3.935679 0.000000 2.480125 3.614568 3.172459 2.737489 1.366006 4.740366 0.000000 5.773901 6.608667 6.737788 5.520237 4.664254 8.174529 3.625874 0.000000 4.709516 5.222930 4.350755 3.903461 5.946847 3.318768 6.209406 8.851042 0.000000 4.678915 3.797250 4.674098 4.834552 6.031398 3.514600 7.142852 10.084805 4.789497 0.000000 3.466231 4.652682 4.042051 3.452896 2.441853 5.554522 1.076243 2.966092 6.637176 8.084724 0.000000 3.582772 4.890503 3.978697 3.305941 2.906852 5.329365 1.656695 3.480844 6.019081 8.029866 0.968938 0.000000 3.446448 3.489705 2.680030 3.594324 4.827289 0.985576 5.640041 8.979971 2.968627 2.959224 6.436901 6.161561 0.000000 3.607447 3.779315 3.088313 3.343327 5.017486 1.622997 5.680535 8.796836 2.001956 3.153666 6.386048 6.008355 1.039275 0.000000 3.978735 5.020898 4.799905 3.782388 2.943076 6.249071 1.727760 2.007540 7.104366 8.472321 1.037136 1.619990 7.083476 6.948513 0.000000 3.591102 3.215206 3.086650 3.867795 4.994132 1.625823 5.986245 9.271651 3.671421 1.992871 6.877133 6.718481 1.041549 1.687144 7.451935 0.000000 4.242543 4.544048 4.044431 3.478069 5.575210 2.935821 6.010222 8.699093 0.964829 3.912961 6.558940 6.056816 2.513028 1.474079 6.977454 3.005577 0.000000 3.714900 4.107383 3.799147 2.734428 4.962924 3.072359 5.321501 7.820983 1.527817 4.160681 5.838326 5.358892 2.919651 1.972650 6.167806 3.345413 0.965822 0.000000 5.005384 5.838855 6.030892 4.637186 4.032522 7.386104 3.053037 0.964765 7.967415 9.209767 2.514851 2.958113 8.153373 7.926133 1.477737 8.433599 7.786158 6.894444 0.000000 4.853196 5.477922 6.026665 4.572304 3.885540 7.359981 3.195825 1.528301 8.119125 8.867170 2.964735 3.538736 8.105382 7.913533 2.002969 8.267159 7.824668 6.920791 0.964874 0.000000 4.211124 3.342342 4.038353 4.609700 5.526694 2.933560 6.689208 9.821164 4.873084 0.965239 7.664634 7.647617 2.508001 3.002226 8.137329 1.466676 4.066902 4.307346 8.985262 8.667945 0.000000 3.677782 2.600179 3.750898 4.212371 4.887066 3.047859 6.121206 9.161333 5.254105 1.527594 7.135538 7.223572 2.917427 3.402836 7.554460 1.966694 4.416188 4.452160 8.348651 7.966175 0.965633 0.000000 2.051909 2.646241 2.604619 3.170324 0.964970 4.220649 1.934603 5.104521 6.621910 6.320857 2.928205 3.505382 5.145822 5.506956 3.501035 5.257475 6.246614 5.722586 4.609382 4.433758 5.705982 5.032734 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:-.1964,-.6177,.1018;.5307,-1.4889,-.7107;.5248,-.474,1.3291;-.3207,.6307,-.4978;-1.5395,-1.132,.3518;2.1203,.0893,1.1286;-2.5832,-.3267,.71;-5.8251,.3205,-.7793;2.4566,3.2708,.2458;4.1634,-.8125,-1.5852;-3.4283,.2877,.9677;-3.0986,1.1652,1.213;3.0061,.4158,.8457;2.8441,1.309,.3395;-4.042,.4023,.1396;3.3783,-.2822,.1681;2.5725,2.5582,-.3942;1.7012,2.4472,-.7959;-4.9264,.5625,-1.0335;-4.6737,-.0921,-1.6958;3.8653,-1.277,-.7933;3.0886,-1.7736,-1.0807;-1.5576,-1.9616,.8444; 1.3864153 0.3645678 0.3336557 -24.65376 -24.64509 -24.64254 -19.18562 -19.18531 -19.15960 -19.15956 -19.15931 -19.13659 -6.85788 -1.20691 -1.16301 -1.15868 -1.09131 -1.08894 -1.05056 -1.04696 -1.04315 -1.02172 -0.59485 -0.58481 -0.58417 -0.58344 -0.57682 -0.55870 -0.55841 -0.55808 -0.53709 -0.50885 -0.50313 -0.45815 -0.44863 -0.43137 -0.42822 -0.42198 -0.41783 -0.41253 -0.40339 -0.39614 -0.39000 -0.37384 -0.36917 -0.35716 -0.35621 -0.35266 -0.33662 -0.01014 0.00632 0.01899 0.02886 0.04822 0.06086 0.07979 0.09520 0.10478 0.11102 0.12183 0.12490 0.12587 0.13600 0.14283 0.14935 0.15245 0.15804 0.16187 0.17014 0.17229 0.17671 0.18534 0.19129 0.19466 0.20310 0.20427 0.21361 0.22679 0.23074 0.23433 0.24522 0.25584 0.26237 0.26480 0.27372 0.27534 0.27927 0.28857 0.29718 0.30226 0.30847 0.31707 0.32545 0.33470 0.34882 0.35450 0.36070 0.36591 0.38058 0.40035 0.42611 0.43803 0.44471 0.47436 0.47926 0.48442 0.49201 0.50174 0.50860 0.51678 0.52656 0.53520 0.53790 0.54197 0.56380 0.58925 0.60396 0.60629 0.61276 0.62882 0.64603 0.65035 0.75382 0.89093 0.91097 0.91994 0.92310 0.92942 0.94235 0.95739 0.96287 0.98059 0.99104 0.99973 1.00192 1.01161 1.02489 1.03588 1.04472 1.05667 1.07765 1.10224 1.15195 1.16564 1.18876 1.22131 1.23033 1.23118 1.26573 1.27048 1.29068 1.30312 1.31194 1.33070 1.35128 1.37039 1.38045 1.38927 1.40463 1.41153 1.42344 1.42616 1.43065 1.44543 1.45816 1.47831 1.48082 1.50039 1.52438 1.54163 1.55844 1.59121 1.59927 1.61410 1.62748 1.64524 1.65389 1.67279 1.68418 1.72384 1.73462 1.81764 1.82433 1.84833 1.86528 1.90673 1.95245 1.95671 1.97030 1.97525 1.99135 2.02256 2.02892 2.03475 2.04836 2.06742 2.10788 2.19706 2.22518 2.26781 2.28582 2.31591 2.33924 2.35108 2.39131 2.46320 2.53416 2.56339 2.58247 2.59021 2.59928 2.60654 2.64783 2.65892 2.73831 2.76482 2.78103 2.81832 2.85377 3.08949 3.09783 3.12361 3.13733 3.15453 3.16131 3.17568 3.18628 3.24748 3.26867 3.27757 3.28120 3.28497 3.29283 3.29561 3.29816 3.48169 3.49755 3.51368 3.62666 3.67697 3.68749 3.77063 3.78849 3.79952 3.81409 3.82676 3.82907 3.84402 3.84957 3.85742 3.86090 3.86586 3.87572 3.88588 3.90596 3.92252 3.96560 3.97740 4.09618 4.23879 4.25896 4.38945 4.64105 4.66031 4.93039 4.94105 4.95888 5.00414 5.06724 5.14475 5.26812 5.32252 5.35678 5.39302 5.52253 5.57918 5.57989 5.58144 5.68031 5.70830 5.79540 5.88072 6.28187 6.29185 6.38651 6.39667 6.45369 6.47310 6.52638 6.57712 6.61150 14.55716 49.83488 49.84327 49.87147 49.88243 49.89651 49.92449 66.82940 66.83209 66.84387 1-A. -5.8231 3.4564 -1.0080 6.8463 18.0323 -42.3629 -53.9511 8.6338 -4.8280 6.2274 44.1262 -16.2690 -27.8572 8.6338 -4.8280 6.2274 -269.0941 41.0509 -18.5104 12.4970 -0.9989 -70.4429 -0.1074 -4.3865 19.8368 2.5134 -964.9628 -375.3529 -263.3607 91.9301 82.1704 100.0432 28.7226 -13.4788 19.5323 -537.5958 -383.2609 -128.2859 123.0363 -8.8668 -8.7229 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:-.0074,-1.0417,-.365;-1.2194,-1.7052,-.0538;-.3136,.0915,-1.1821;.5847,-.569,.8446;.9374,-1.9273,-1.0076;-1.5187,1.3052,-.5905;2.2517,-1.3934,-1.2698;3.8231,.4299,1.2756;.0387,2.4462,2.1373;-3.9111,-.3979,1.4148;3.2162,-.9775,-1.3599;3.2749,-.5101,-2.2087;-2.1181,1.6861,.0895;-1.5222,1.7852,.9285;3.2939,-.2855,-.595;-2.7946,.9272,.2937;-.578,1.7018,2.111;-.042,.9283,1.865;3.1773,.6437,.5883;2.3139,.3857,.9514;-3.6109,-.3213,.4988;-2.9216,-.9999,.3896;.5746,-2.3439,-1.8002; 0.000000 1.416292 0.000000 1.430257 2.306913 0.000000 1.427318 2.313610 2.313193 0.000000 1.445668 2.368714 2.381413 2.323810 0.000000 2.800470 3.072472 1.809750 3.161727 4.081093 0.000000 2.458865 3.691112 2.965346 2.815869 1.442646 4.686083 0.000000 4.419291 5.634926 4.823569 3.416221 4.370006 5.725625 3.503269 0.000000 4.292892 4.859769 4.084973 3.325732 5.461278 3.341907 5.589987 4.373694 0.000000 4.338256 3.333278 4.463791 4.535055 5.631570 3.556057 6.795415 7.779599 4.920566 0.000000 3.374308 4.680833 3.692401 3.457087 2.493889 5.312399 1.054256 3.048748 5.835086 7.670279 0.000000 3.802068 5.125496 3.780623 4.069813 2.985833 5.375149 1.645825 3.650303 6.172566 8.048651 0.970752 0.000000 3.478811 3.511236 2.723181 3.600112 4.857578 0.983239 5.515944 6.187266 3.069724 3.051941 6.135948 6.260131 0.000000 3.458213 3.638628 2.963793 3.160485 4.856044 1.593069 5.401708 5.525337 2.081949 3.272546 5.943217 6.174379 1.033866 0.000000 3.394637 4.762156 3.674343 3.080982 2.901543 5.068651 1.664020 2.071481 5.052119 7.480889 1.034348 1.629396 5.800456 5.459295 0.000000 3.475486 3.087353 3.005332 3.736605 4.875425 1.597742 5.770192 6.708605 3.705913 2.063820 6.518625 6.720659 1.036935 1.660777 6.271418 0.000000 3.739405 4.087236 3.675272 2.848230 5.019255 2.887989 5.386777 4.656710 0.966956 4.000441 5.798424 6.196570 2.541415 1.515533 5.124792 2.969190 0.000000 2.975691 3.464505 3.171512 1.917252 4.167184 2.889951 4.525279 3.941435 1.544228 4.114738 4.964658 5.446651 2.834871 1.949913 4.318940 3.169456 0.972700 0.000000 3.727222 5.026007 3.952921 2.873678 3.764923 4.886647 2.908484 0.967030 3.936876 7.212054 2.534807 3.027241 5.420009 4.848107 1.509074 5.985911 4.188129 3.474930 0.000000 3.026395 4.226853 3.397374 1.978101 3.329086 4.232200 2.846591 1.544254 3.290608 6.291187 2.831038 3.422393 4.698535 4.083463 1.949999 5.179055 3.382244 2.584427 0.971595 0.000000 3.774890 2.817721 3.723980 4.217116 5.053218 2.865234 6.216657 7.512101 4.864514 0.966973 7.105944 7.401363 2.534891 2.997497 6.990967 1.505754 3.986370 4.020526 6.857044 5.983948 0.000000 3.010582 1.895154 3.234711 3.561904 4.207635 2.870949 5.447160 6.951285 4.867586 1.546726 6.382346 6.737067 2.819595 3.163189 6.333439 1.933688 3.969295 3.766496 6.319657 5.444817 0.973356 0.000000 2.023421 2.583859 2.665016 3.185145 0.966053 4.377343 1.999319 5.263735 6.223804 5.851852 3.006503 3.289571 5.202132 5.375141 3.617157 5.141648 5.744025 4.951829 4.626531 4.248198 5.185972 4.338796 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:-.2194,-.9206,-.1814;.8841,-1.6011,-.7514;.1128,-.5779,1.1669;-.4402,.2897,-.9049;-1.4289,-1.7095,-.2523;1.6225,.3663,1.49;-2.6444,-1.0743,.1951;-3.2651,2.2101,-.8539;.926,3.216,-.1107;4.0238,-.506,-.9836;-3.5102,-.5321,.4558;-3.6597,-.6257,1.4103;2.4139,.8778,1.2091;2.0403,1.5901,.5596;-3.2914,.4578,.2505;2.9634,.2116,.635;1.3716,2.4488,-.4951;.6599,1.8559,-.7918;-2.7524,1.8132,-.1365;-1.8957,1.5752,-.528;3.555,-.8753,-.2228;2.7433,-1.2749,-.5819;-1.3285,-2.579,.1566; 1.2100656 0.5759938 0.4558787 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= 304 304 304 304 304 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= 1.95D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -2.29100342e+00 1.35983624e+00 -3.96592139e-01 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 0.005289019 -0.004104690 -0.003946496 -0.006962655 -0.005338249 0.004507797 -0.002789726 0.004470058 -0.005692471 0.002168738 0.006180411 0.006295874 0.000911815 -0.002366677 -0.001285043 -0.000107615 -0.000129938 -0.000158381 -0.000542741 0.000480315 0.000716051 0.003037942 -0.000559828 -0.000826099 0.000208082 0.003143999 -0.000840727 -0.001556359 0.000877143 0.002496672 0.001683617 0.001038190 0.000066406 -0.000166724 0.001038722 -0.000609808 -0.000010079 -0.000279041 -0.000438374 -0.000991265 -0.001356091 -0.002201720 -0.001457466 0.000875855 -0.002096334 0.001327064 0.002525884 -0.001031549 -0.000453032 0.000192982 0.001482824 0.002136964 -0.001700064 0.001377905 0.000348797 0.000843000 0.000897880 -0.001363515 -0.001863698 0.002182753 -0.001694557 -0.000902914 -0.000360844 0.002238253 -0.002889834 -0.000510183 -0.001254557 -0.000175532 -0.000026133 0.006962655 0.002444342 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018477073754 -784.018477766366 -0.000000692612 -784.018477766691 -0.000000000325 -784.018477774480 -0.000000007789 -784.018477774632 -0.000000000152 -784.018477775 5 7.814125168364e+02 -3.230925092207e+03 9.722648138105e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT35102.300S Wed Jun 28 21:25:43 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 1.063630 -0.480291 -0.474478 -0.459693 -0.841113 0.404758 0.604346 0.345626 0.338809 0.331807 -0.642947 0.360029 -0.699939 0.550294 0.551439 0.550521 -0.623167 0.344007 -0.634361 0.343097 -0.602474 0.337674 0.332427 1.00000 -24.66141 -24.65623 -24.65507 -19.19677 -19.19603 -19.15465 -19.15326 -19.15283 -19.13964 -6.87074 -1.21200 -1.17049 -1.16637 -1.10016 -1.09817 -1.04198 -1.04148 -1.03718 -1.02561 -0.59855 -0.59684 -0.58554 -0.58388 -0.58191 -0.55814 -0.55788 -0.55444 -0.53853 -0.51442 -0.51011 -0.45476 -0.44969 -0.43803 -0.43632 -0.42660 -0.41754 -0.41608 -0.41022 -0.40325 -0.39954 -0.38447 -0.37672 -0.35328 -0.35197 -0.34931 -0.33979 -0.01118 0.01261 0.01678 0.03243 0.05599 0.07054 0.08497 0.09118 0.10613 0.11471 0.12174 0.12951 0.13904 0.14020 0.14464 0.15490 0.15913 0.16022 0.16550 0.17463 0.17771 0.18044 0.18659 0.19648 0.19872 0.20790 0.21328 0.22530 0.22835 0.23395 0.24915 0.25263 0.25809 0.26488 0.27018 0.27145 0.28044 0.28442 0.29531 0.30025 0.30872 0.31677 0.32500 0.33518 0.34030 0.35554 0.36345 0.39065 0.39545 0.39827 0.42185 0.45034 0.47107 0.47624 0.48003 0.49338 0.49579 0.50003 0.51134 0.51620 0.52073 0.52264 0.53808 0.55008 0.55646 0.56845 0.57638 0.60791 0.62482 0.62880 0.65391 0.66686 0.67522 0.76398 0.88607 0.91946 0.92460 0.93001 0.94050 0.96081 0.96874 0.98028 0.99299 0.99563 1.02139 1.02586 1.02985 1.04367 1.05185 1.06807 1.08181 1.09501 1.09894 1.15235 1.18257 1.19589 1.21339 1.22732 1.23852 1.24643 1.28706 1.29381 1.31300 1.33908 1.34725 1.35244 1.36132 1.37029 1.38516 1.40205 1.40887 1.42154 1.43340 1.43652 1.45047 1.46203 1.47326 1.48374 1.48973 1.51535 1.56978 1.58291 1.58892 1.60147 1.61133 1.61774 1.64088 1.65420 1.68970 1.70897 1.73362 1.74155 1.79792 1.80955 1.82801 1.84059 1.92908 1.94765 1.98492 1.99224 1.99813 2.01104 2.02747 2.05660 2.08894 2.14716 2.17835 2.18839 2.20785 2.22440 2.25654 2.28729 2.34274 2.35222 2.38076 2.40686 2.43451 2.56313 2.59009 2.62301 2.63822 2.64322 2.67837 2.68869 2.70657 2.73774 2.75747 2.76811 2.80526 2.87478 3.09003 3.11126 3.11213 3.12043 3.13153 3.15325 3.16018 3.19491 3.21657 3.24975 3.25921 3.27889 3.28361 3.29209 3.31746 3.32051 3.45246 3.48143 3.50292 3.64734 3.67975 3.68834 3.76634 3.77340 3.79624 3.80562 3.81300 3.82431 3.83111 3.83552 3.85250 3.85566 3.87551 3.88730 3.89470 3.90235 3.90888 3.94472 3.95237 4.08230 4.20425 4.22215 4.35850 4.64660 4.65736 4.94754 4.95166 4.95853 5.01204 5.10342 5.16126 5.26385 5.33559 5.34830 5.38325 5.52291 5.58522 5.60097 5.61159 5.63466 5.65250 5.71327 5.76909 6.28954 6.32236 6.38496 6.42555 6.48517 6.51300 6.58112 6.60258 6.65583 14.53104 49.83386 49.84326 49.87497 49.87637 49.89708 49.93906 66.82105 66.83346 66.83882 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 1.118492 -0.496535 -0.466774 -0.517627 -0.795990 0.378922 0.573120 0.345357 0.341199 0.334648 -0.594318 0.368889 -0.568574 0.508643 0.526300 0.509234 -0.657650 0.353119 -0.653802 0.348636 -0.636228 0.342072 0.338866 1.00000 -1.90691718e+00 1.52237368e+00 5.62472296e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8469 3.8695 1.4297 6.3647 -19.6394 -42.4365 -56.5129 1.8601 -9.7178 -6.3792 19.8902 -2.9069 -16.9833 1.8601 -9.7178 -6.3792 -54.1661 24.0384 4.7325 -29.1999 16.6047 -8.4237 -13.6751 0.3231 3.3700 30.9340 -1277.9807 -534.5313 -218.5792 -34.0323 -202.1488 25.3788 -25.9715 -35.6811 -10.0994 -384.5425 -232.9037 -164.1599 -54.2698 29.1598 -18.3981 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0184778 9.501E-9 2.004E-5 11.9525883,-10.8997815,-1.0528068,0.0167419,-8.8765094,7.6037761 C01 [X(B1F3H13O6)] 2.2163567 1.1653595 -0.005507 0.000014512 0.000089297 0.000004472 -0.000014435 -0.000035819 0.000009801 0.000008328 -0.000037288 0.000018951 0.000001621 -0.000005367 -0.000016258 0.000052726 -0.000018863 -0.000021948 -0.000006140 -0.000016203 -0.000005663 -0.000001738 0.000017445 0.000015114 0.000001800 0.000026821 -0.000003231 -0.000030875 0.000010449 -0.000013263 0.000002529 -0.000035450 -0.000000071 0.000015731 0.000016112 0.000007268 0.000003532 0.000023712 0.000000207 -0.000007853 -0.000005171 -0.000004661 -0.000023894 -0.000010174 -0.000013392 0.000008207 0.000023283 -0.000002181 -0.000012604 -0.000033143 -0.000003729 0.000002752 -0.000013094 0.000012789 -0.000011787 -0.000001155 -0.000000360 -0.000015322 0.000033850 0.000007825 -0.000006642 0.000022214 -0.000002325 -0.000005475 -0.000015854 0.000002525 0.000015998 -0.000029339 -0.000002313 0.000009030 -0.000006264 0.000010442 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:-.0074,-1.0417,-.365;-1.2194,-1.7052,-.0538;-.3136,.0915,-1.1821;.5847,-.569,.8446;.9374,-1.9273,-1.0076;-1.5187,1.3052,-.5905;2.2517,-1.3934,-1.2698;3.8231,.4299,1.2756;.0387,2.4462,2.1373;-3.9111,-.3979,1.4148;3.2162,-.9775,-1.3599;3.2749,-.5101,-2.2087;-2.1181,1.6861,.0895;-1.5222,1.7852,.9285;3.2939,-.2855,-.595;-2.7946,.9272,.2937;-.578,1.7018,2.111;-.042,.9283,1.865;3.1773,.6437,.5883;2.3139,.3857,.9514;-3.6109,-.3213,.4988;-2.9216,-.9999,.3896;.5746,-2.3439,-1.8002; Gaussian 16 GINC-CIBELES08 LAMSABHI Optimization basicity/ CONF36 water 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:-.0074,-1.0417,-.365;-1.2194,-1.7052,-.0538;-.3136,.0915,-1.1821;.5847,-.569,.8446;.9374,-1.9273,-1.0076;-1.5187,1.3052,-.5905;2.2517,-1.3934,-1.2698;3.8231,.4299,1.2756;.0387,2.4462,2.1373;-3.9111,-.3979,1.4148;3.2162,-.9775,-1.3599;3.2749,-.5101,-2.2087;-2.1181,1.6861,.0895;-1.5222,1.7852,.9285;3.2939,-.2855,-.595;-2.7946,.9272,.2937;-.578,1.7018,2.111;-.042,.9283,1.865;3.1773,.6437,.5883;2.3139,.3857,.9514;-3.6109,-.3213,.4988;-2.9216,-.9999,.3896;.5746,-2.3439,-1.8002; Optimization basicity/ CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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/water/CONF36/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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4163 1.4303 1.4273 1.4457 1.8098 1.4426 0.9661 0.9832 1.0543 0.967 0.967 0.967 0.9708 1.0343 1.0339 1.0369 1.5155 1.5091 1.5058 0.9727 0.9716 0.9734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.2739 108.9011 111.713 108.0932 111.797 107.9654 119.1523 116.7099 112.5469 110.6459 108.661 105.6309 108.6651 104.3018 104.5068 106.6424 112.0997 105.5248 100.9328 111.6879 105.6077 101.4315 111.2835 105.7165 100.3063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 18 9 1 18 1 18 9 1 18 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 158.3378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.6916 171.0674 170.6567 171.0782 196.0573 176.2069 182.363 177.1694 181.9617 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 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 54.6137 -63.2113 178.0947 -174.8976 55.5877 63.586 -65.9287 -55.1839 175.3014 55.7274 -51.3255 -88.5567 27.4866 42.8531 158.8964 115.8667 5.2492 -129.4474 119.9351 80.5245 -30.2504 -171.4529 77.7722 145.8092 35.4111 37.7207 -72.6774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00127 0.00156 0.00168 0.00219 0.00272 0.00475 0.00576 0.00633 0.01070 0.01121 0.01580 0.01686 0.01986 0.02190 0.02316 0.02438 0.02551 0.02743 0.02779 0.02822 0.03106 0.03765 0.03892 0.03997 0.04274 0.04375 0.04558 0.04794 0.05082 0.05255 0.06349 0.07026 0.07682 0.07979 0.08268 0.08415 0.08808 0.08992 0.09227 0.09840 0.13509 0.16536 0.18453 0.23737 0.25759 0.27912 0.30917 0.33267 0.34451 0.35170 0.38431 0.42424 0.44818 0.48670 0.49780 0.50153 0.50826 0.52100 0.52139 0.52171 0.52464 0.56202 0.80476 Angle between quadratic step and forces= 66.10 degrees. 1 2 0.00115659 0.00000049 0.00000021 0.00000002 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 A35 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 2.67640 2.70279 2.69724 2.73192 3.41993 2.72621 1.82558 1.85805 1.99225 1.82742 1.82728 1.82731 1.83446 1.95463 1.95372 1.95952 2.86394 2.85174 2.84546 1.83814 1.83605 1.83938 1.88974 1.90068 1.94976 1.88658 1.95123 1.88435 2.07960 2.03697 1.96431 1.93113 1.89649 1.84361 1.89656 1.82041 1.82399 1.86126 1.95651 1.84176 1.76161 1.94932 1.84320 1.77031 1.94226 1.84510 1.75067 2.76352 3.06640 2.98569 2.97852 2.98588 3.42184 3.07539 3.18284 3.09219 3.17583 0.95319 -1.10324 3.10834 -3.05254 0.97019 1.10978 -1.15067 -0.96314 3.05959 0.97263 -0.89580 -1.54561 0.47973 0.74793 2.77327 2.02226 0.09162 -2.25928 2.09326 1.40542 -0.52797 -2.99242 1.35738 2.54485 0.61804 0.65835 -1.26846 0.00004 -0.00004 -0.00002 0.00003 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 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 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00030 -0.00018 0.00027 0.00081 -0.00095 0.00000 -0.00002 0.00034 0.00001 -0.00000 0.00001 0.00001 -0.00017 -0.00014 0.00017 0.00068 0.00073 -0.00049 -0.00001 -0.00003 0.00004 0.00007 0.00008 -0.00021 0.00013 0.00001 -0.00008 0.00023 -0.00044 -0.00004 0.00057 -0.00002 0.00011 -0.00012 -0.00000 0.00000 -0.00010 -0.00088 0.00002 -0.00003 -0.00059 -0.00004 0.00003 0.00017 -0.00003 0.00007 -0.00033 0.00009 0.00003 0.00014 0.00006 0.00038 0.00015 -0.00015 0.00026 -0.00012 0.00024 0.00003 0.00003 -0.00080 -0.00117 -0.00075 -0.00113 -0.00088 -0.00125 -0.00013 0.00001 -0.00038 -0.00045 -0.00033 -0.00040 -0.00043 -0.00024 -0.00042 -0.00023 -0.00058 -0.00030 -0.00060 -0.00032 -0.00013 -0.00017 -0.00011 -0.00015 0.00018 -0.00030 -0.00018 0.00027 0.00081 -0.00095 0.00000 -0.00002 0.00034 0.00001 -0.00000 0.00001 0.00001 -0.00017 -0.00014 0.00017 0.00068 0.00073 -0.00049 -0.00001 -0.00003 0.00004 0.00007 0.00008 -0.00021 0.00013 0.00001 -0.00008 0.00023 -0.00044 -0.00004 0.00057 -0.00002 0.00011 -0.00012 -0.00000 0.00000 -0.00010 -0.00088 0.00002 -0.00003 -0.00059 -0.00004 0.00003 0.00017 -0.00003 0.00007 -0.00033 0.00009 0.00003 0.00014 0.00006 0.00038 0.00015 -0.00015 0.00026 -0.00012 0.00024 0.00003 0.00003 -0.00080 -0.00117 -0.00075 -0.00113 -0.00088 -0.00125 -0.00013 0.00001 -0.00038 -0.00045 -0.00033 -0.00040 -0.00043 -0.00024 -0.00042 -0.00023 -0.00058 -0.00030 -0.00060 -0.00032 -0.00013 -0.00017 -0.00011 -0.00015 2.67659 2.70250 2.69706 2.73219 3.42074 2.72526 1.82558 1.85803 1.99260 1.82743 1.82728 1.82732 1.83446 1.95447 1.95359 1.95969 2.86463 2.85247 2.84497 1.83813 1.83602 1.83942 1.88981 1.90076 1.94955 1.88672 1.95123 1.88428 2.07983 2.03654 1.96427 1.93170 1.89647 1.84372 1.89644 1.82041 1.82399 1.86116 1.95563 1.84178 1.76158 1.94873 1.84316 1.77035 1.94243 1.84508 1.75075 2.76319 3.06649 2.98572 2.97866 2.98594 3.42222 3.07554 3.18269 3.09245 3.17572 0.95342 -1.10322 3.10837 -3.05334 0.96902 1.10903 -1.15180 -0.96402 3.05834 0.97250 -0.89579 -1.54598 0.47928 0.74760 2.77286 2.02183 0.09137 -2.25970 2.09303 1.40483 -0.52827 -2.99302 1.35706 2.54472 0.61787 0.65824 -1.26861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.003478 0.001157 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.205472e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 693.2410646300 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) -0.0224301786 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.416292 0.000000 1.430257 2.306913 0.000000 1.427318 2.313610 2.313193 0.000000 1.445668 2.368714 2.381413 2.323810 0.000000 2.800470 3.072472 1.809750 3.161727 4.081093 0.000000 2.458865 3.691112 2.965346 2.815869 1.442646 4.686083 0.000000 4.419291 5.634926 4.823569 3.416221 4.370006 5.725625 3.503269 0.000000 4.292892 4.859769 4.084973 3.325732 5.461278 3.341907 5.589987 4.373694 0.000000 4.338256 3.333278 4.463791 4.535055 5.631570 3.556057 6.795415 7.779599 4.920566 0.000000 3.374308 4.680833 3.692401 3.457087 2.493889 5.312399 1.054256 3.048748 5.835086 7.670279 0.000000 3.802068 5.125496 3.780623 4.069813 2.985833 5.375149 1.645825 3.650303 6.172566 8.048651 0.970752 0.000000 3.478811 3.511236 2.723181 3.600112 4.857578 0.983239 5.515944 6.187266 3.069724 3.051941 6.135948 6.260131 0.000000 3.458213 3.638628 2.963793 3.160485 4.856044 1.593069 5.401708 5.525337 2.081949 3.272546 5.943217 6.174379 1.033866 0.000000 3.394637 4.762156 3.674343 3.080982 2.901543 5.068651 1.664020 2.071481 5.052119 7.480889 1.034348 1.629396 5.800456 5.459295 0.000000 3.475486 3.087353 3.005332 3.736605 4.875425 1.597742 5.770192 6.708605 3.705913 2.063820 6.518625 6.720659 1.036935 1.660777 6.271418 0.000000 3.739405 4.087236 3.675272 2.848230 5.019255 2.887989 5.386777 4.656710 0.966956 4.000441 5.798424 6.196570 2.541415 1.515533 5.124792 2.969190 0.000000 2.975691 3.464505 3.171512 1.917252 4.167184 2.889951 4.525279 3.941435 1.544228 4.114738 4.964658 5.446651 2.834871 1.949913 4.318940 3.169456 0.972700 0.000000 3.727222 5.026007 3.952921 2.873678 3.764923 4.886647 2.908484 0.967030 3.936876 7.212054 2.534807 3.027241 5.420009 4.848107 1.509074 5.985911 4.188129 3.474930 0.000000 3.026395 4.226853 3.397374 1.978101 3.329086 4.232200 2.846591 1.544254 3.290608 6.291187 2.831038 3.422393 4.698535 4.083463 1.949999 5.179055 3.382244 2.584427 0.971595 0.000000 3.774890 2.817721 3.723980 4.217116 5.053218 2.865234 6.216657 7.512101 4.864514 0.966973 7.105944 7.401363 2.534891 2.997497 6.990967 1.505754 3.986370 4.020526 6.857044 5.983948 0.000000 3.010582 1.895154 3.234711 3.561904 4.207635 2.870949 5.447160 6.951285 4.867586 1.546726 6.382346 6.737067 2.819595 3.163189 6.333439 1.933688 3.969295 3.766496 6.319657 5.444817 0.973356 0.000000 2.023421 2.583859 2.665016 3.185145 0.966053 4.377343 1.999319 5.263735 6.223804 5.851852 3.006503 3.289571 5.202132 5.375141 3.617157 5.141648 5.744025 4.951829 4.626531 4.248198 5.185972 4.338796 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:-.2194,-.9206,-.1814;.8841,-1.6011,-.7514;.1128,-.5779,1.1669;-.4402,.2897,-.9049;-1.4289,-1.7095,-.2523;1.6225,.3663,1.49;-2.6444,-1.0743,.1951;-3.2651,2.2101,-.8539;.926,3.216,-.1107;4.0238,-.506,-.9836;-3.5102,-.5321,.4558;-3.6597,-.6257,1.4103;2.4139,.8778,1.2091;2.0403,1.5901,.5596;-3.2914,.4578,.2505;2.9634,.2116,.635;1.3716,2.4488,-.4951;.6599,1.8559,-.7918;-2.7524,1.8132,-.1365;-1.8957,1.5752,-.528;3.555,-.8753,-.2228;2.7433,-1.2749,-.5819;-1.3285,-2.579,.1566; 1.2100656 0.5759938 0.4558787 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= 1.95D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018477774629 -784.018477775 1 7.814124928705e+02 -3.230925094169e+03 9.722648397388e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 1415577600 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= 2.91D+01 1.04D+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= 1.88D+00 1.57D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.73D-02 1.67D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.12D-05 6.38D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.78D-08 2.47D-05. 43 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.05D-10 8.35D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.05D-14 2.40D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.85D-17 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 394 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.698 -2.581 82.251 -2.094 -1.240 73.209 76.342 -2.227 77.765 -2.111 -1.351 71.126 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4076.900S Wed Jun 28 21:34:16 2023 -24.66141 -24.65623 -24.65507 -19.19677 -19.19603 -19.15464 -19.15326 -19.15283 -19.13964 -6.87074 -1.21200 -1.17049 -1.16637 -1.10016 -1.09817 -1.04198 -1.04148 -1.03718 -1.02561 -0.59855 -0.59684 -0.58554 -0.58388 -0.58191 -0.55814 -0.55788 -0.55444 -0.53853 -0.51442 -0.51011 -0.45476 -0.44969 -0.43803 -0.43632 -0.42660 -0.41754 -0.41607 -0.41022 -0.40325 -0.39954 -0.38447 -0.37672 -0.35328 -0.35197 -0.34931 -0.33979 -0.01118 0.01261 0.01678 0.03243 0.05599 0.07054 0.08497 0.09118 0.10613 0.11471 0.12174 0.12951 0.13904 0.14020 0.14464 0.15490 0.15913 0.16022 0.16550 0.17463 0.17771 0.18044 0.18659 0.19648 0.19872 0.20790 0.21328 0.22530 0.22835 0.23395 0.24915 0.25263 0.25809 0.26488 0.27018 0.27146 0.28044 0.28442 0.29531 0.30025 0.30872 0.31677 0.32500 0.33518 0.34030 0.35554 0.36345 0.39065 0.39545 0.39827 0.42185 0.45034 0.47107 0.47624 0.48003 0.49338 0.49579 0.50003 0.51134 0.51620 0.52073 0.52264 0.53808 0.55008 0.55646 0.56845 0.57638 0.60791 0.62482 0.62880 0.65391 0.66686 0.67522 0.76398 0.88607 0.91946 0.92460 0.93001 0.94050 0.96081 0.96874 0.98028 0.99299 0.99563 1.02139 1.02586 1.02985 1.04367 1.05185 1.06807 1.08181 1.09501 1.09894 1.15235 1.18257 1.19589 1.21339 1.22732 1.23852 1.24643 1.28706 1.29381 1.31300 1.33908 1.34725 1.35244 1.36132 1.37029 1.38516 1.40205 1.40887 1.42154 1.43340 1.43653 1.45047 1.46203 1.47326 1.48374 1.48973 1.51535 1.56978 1.58291 1.58892 1.60147 1.61133 1.61774 1.64088 1.65420 1.68970 1.70897 1.73362 1.74155 1.79792 1.80955 1.82801 1.84059 1.92908 1.94765 1.98492 1.99224 1.99813 2.01104 2.02747 2.05660 2.08894 2.14716 2.17835 2.18839 2.20785 2.22440 2.25654 2.28729 2.34274 2.35222 2.38076 2.40686 2.43451 2.56313 2.59009 2.62301 2.63822 2.64322 2.67837 2.68869 2.70657 2.73774 2.75747 2.76811 2.80526 2.87478 3.09003 3.11126 3.11213 3.12044 3.13153 3.15325 3.16018 3.19491 3.21658 3.24975 3.25921 3.27889 3.28361 3.29209 3.31746 3.32051 3.45246 3.48143 3.50292 3.64734 3.67975 3.68834 3.76634 3.77340 3.79624 3.80562 3.81300 3.82431 3.83111 3.83552 3.85250 3.85566 3.87551 3.88730 3.89470 3.90235 3.90888 3.94472 3.95237 4.08230 4.20425 4.22215 4.35850 4.64660 4.65736 4.94754 4.95166 4.95853 5.01204 5.10342 5.16126 5.26385 5.33559 5.34830 5.38325 5.52291 5.58522 5.60097 5.61159 5.63466 5.65250 5.71327 5.76910 6.28954 6.32236 6.38496 6.42555 6.48517 6.51300 6.58112 6.60258 6.65583 14.53104 49.83386 49.84326 49.87497 49.87638 49.89708 49.93907 66.82105 66.83346 66.83882 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 1.118491 -0.496535 -0.466775 -0.517627 -0.795989 0.378922 0.573119 0.345357 0.341199 0.334649 -0.594316 0.368888 -0.568574 0.508643 0.526300 0.509234 -0.657650 0.353119 -0.653800 0.348635 -0.636230 0.342073 0.338866 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 1.118491 -0.496535 -0.466775 -0.517627 -0.457123 0.873991 0.828226 0.036668 0.040192 0.040492 1.00000 -1.90691843e+00 1.52237388e+00 5.62470703e-01 8.06982360e+01 -2.58115490e+00 8.22511203e+01 -2.09424227e+00 -1.23995868e+00 7.32086382e+01 -8.5449 0.0007 0.0010 0.0014 9.6128 20.4718 22.1729 32.0750 51.0452 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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0184778 7.824E-9 2.002E-5 0.172269 0.1907428 -783.8277349 -783.8267908 -783.8935839 11.9525871,-10.8997763,-1.0528108,0.0167472,-8.8765204,7.6037733 C01 [X(B1F3H13O6)] 2.216358 1.1653584 -0.0055058 2.4325804 -0.0632802 -0.0961358 -0.1450887 2.3334524 0.0854374 -0.0467091 0.0541665 2.2584907 -1.3522021 -0.2204164 0.220594 -0.2191437 -0.7511165 0.040533 0.2084571 0.0497805 -0.6361081 -0.7594201 0.2573724 -0.0224794 0.2984923 -1.1768647 0.2217725 -0.0634316 0.2602472 -0.8076033 -0.8310096 -0.1103493 -0.2158528 -0.1049965 -0.7951884 -0.3044082 -0.2425946 -0.3074981 -1.1342112 -1.5375042 0.0669373 0.3331641 0.0804036 -1.1513261 -0.1669935 0.3561379 -0.1408771 -0.9087625 0.5882466 -0.2007121 -0.1307962 -0.1699438 0.567248 0.0592689 -0.1745249 0.114009 0.5599338 1.6605481 0.4996595 -0.1814259 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0.000016219 0.000007180 0.000003531 0.000023612 0.000000369 -0.000007921 -0.000005297 -0.000004632 -0.000023912 -0.000010179 -0.000013400 0.000008217 0.000023211 -0.000002283 -0.000012467 -0.000032988 -0.000003747 0.000002778 -0.000013182 0.000012734 -0.000011831 -0.000001091 -0.000000303 -0.000015340 0.000033651 0.000008073 -0.000006422 0.000022338 -0.000002366 -0.000005738 -0.000015723 0.000002322 0.000016302 -0.000029522 -0.000002364 0.000009031 -0.000006244 0.000010482 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:-.0074,-1.0417,-.365;-1.2194,-1.7052,-.0538;-.3136,.0915,-1.1821;.5847,-.569,.8446;.9374,-1.9273,-1.0076;-1.5187,1.3052,-.5905;2.2517,-1.3934,-1.2698;3.8231,.4299,1.2756;.0387,2.4462,2.1373;-3.9111,-.3979,1.4148;3.2162,-.9775,-1.3599;3.2749,-.5101,-2.2087;-2.1181,1.6861,.0895;-1.5222,1.7852,.9285;3.2939,-.2855,-.595;-2.7946,.9272,.2937;-.578,1.7018,2.111;-.042,.9283,1.865;3.1773,.6437,.5883;2.3139,.3857,.9514;-3.6109,-.3213,.4988;-2.9216,-.9999,.3896;.5746,-2.3439,-1.8002; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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:-.0074,-1.0417,-.365;-1.2194,-1.7052,-.0538;-.3136,.0915,-1.1821;.5847,-.569,.8446;.9374,-1.9273,-1.0076;-1.5187,1.3052,-.5905;2.2517,-1.3934,-1.2698;3.8231,.4299,1.2756;.0387,2.4462,2.1373;-3.9111,-.3979,1.4148;3.2162,-.9775,-1.3599;3.2749,-.5101,-2.2087;-2.1181,1.6861,.0895;-1.5222,1.7852,.9285;3.2939,-.2855,-.595;-2.7946,.9272,.2937;-.578,1.7018,2.111;-.042,.9283,1.865;3.1773,.6437,.5883;2.3139,.3857,.9514;-3.6109,-.3213,.4988;-2.9216,-.9999,.3896;.5746,-2.3439,-1.8002; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 46 693.2410646300 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) -0.0224301786 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416292 0.000000 1.430257 2.306913 0.000000 1.427318 2.313610 2.313193 0.000000 1.445668 2.368714 2.381413 2.323810 0.000000 2.800470 3.072472 1.809750 3.161727 4.081093 0.000000 2.458865 3.691112 2.965346 2.815869 1.442646 4.686083 0.000000 4.419291 5.634926 4.823569 3.416221 4.370006 5.725625 3.503269 0.000000 4.292892 4.859769 4.084973 3.325732 5.461278 3.341907 5.589987 4.373694 0.000000 4.338256 3.333278 4.463791 4.535055 5.631570 3.556057 6.795415 7.779599 4.920566 0.000000 3.374308 4.680833 3.692401 3.457087 2.493889 5.312399 1.054256 3.048748 5.835086 7.670279 0.000000 3.802068 5.125496 3.780623 4.069813 2.985833 5.375149 1.645825 3.650303 6.172566 8.048651 0.970752 0.000000 3.478811 3.511236 2.723181 3.600112 4.857578 0.983239 5.515944 6.187266 3.069724 3.051941 6.135948 6.260131 0.000000 3.458213 3.638628 2.963793 3.160485 4.856044 1.593069 5.401708 5.525337 2.081949 3.272546 5.943217 6.174379 1.033866 0.000000 3.394637 4.762156 3.674343 3.080982 2.901543 5.068651 1.664020 2.071481 5.052119 7.480889 1.034348 1.629396 5.800456 5.459295 0.000000 3.475486 3.087353 3.005332 3.736605 4.875425 1.597742 5.770192 6.708605 3.705913 2.063820 6.518625 6.720659 1.036935 1.660777 6.271418 0.000000 3.739405 4.087236 3.675272 2.848230 5.019255 2.887989 5.386777 4.656710 0.966956 4.000441 5.798424 6.196570 2.541415 1.515533 5.124792 2.969190 0.000000 2.975691 3.464505 3.171512 1.917252 4.167184 2.889951 4.525279 3.941435 1.544228 4.114738 4.964658 5.446651 2.834871 1.949913 4.318940 3.169456 0.972700 0.000000 3.727222 5.026007 3.952921 2.873678 3.764923 4.886647 2.908484 0.967030 3.936876 7.212054 2.534807 3.027241 5.420009 4.848107 1.509074 5.985911 4.188129 3.474930 0.000000 3.026395 4.226853 3.397374 1.978101 3.329086 4.232200 2.846591 1.544254 3.290608 6.291187 2.831038 3.422393 4.698535 4.083463 1.949999 5.179055 3.382244 2.584427 0.971595 0.000000 3.774890 2.817721 3.723980 4.217116 5.053218 2.865234 6.216657 7.512101 4.864514 0.966973 7.105944 7.401363 2.534891 2.997497 6.990967 1.505754 3.986370 4.020526 6.857044 5.983948 0.000000 3.010582 1.895154 3.234711 3.561904 4.207635 2.870949 5.447160 6.951285 4.867586 1.546726 6.382346 6.737067 2.819595 3.163189 6.333439 1.933688 3.969295 3.766496 6.319657 5.444817 0.973356 0.000000 2.023421 2.583859 2.665016 3.185145 0.966053 4.377343 1.999319 5.263735 6.223804 5.851852 3.006503 3.289571 5.202132 5.375141 3.617157 5.141648 5.744025 4.951829 4.626531 4.248198 5.185972 4.338796 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:-.2194,-.9206,-.1814;.8841,-1.6011,-.7514;.1128,-.5779,1.1669;-.4402,.2897,-.9049;-1.4289,-1.7095,-.2523;1.6225,.3663,1.49;-2.6444,-1.0743,.1951;-3.2651,2.2101,-.8539;.926,3.216,-.1107;4.0238,-.506,-.9836;-3.5102,-.5321,.4558;-3.6597,-.6257,1.4103;2.4139,.8778,1.2091;2.0403,1.5901,.5596;-3.2914,.4578,.2505;2.9634,.2116,.635;1.3716,2.4488,-.4951;.6599,1.8559,-.7918;-2.7524,1.8132,-.1365;-1.8957,1.5752,-.528;3.555,-.8753,-.2228;2.7433,-1.2749,-.5819;-1.3285,-2.579,.1566; 1.2100656 0.5759938 0.4558787 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= 1.95D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018477774639 -784.018477774633 0.000000000006 -784.018477775 2 7.814125081433e+02 -3.230925117677e+03 9.722648479737e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT104.100S Wed Jun 28 21:34:30 2023 -24.66141 -24.65623 -24.65507 -19.19677 -19.19603 -19.15464 -19.15326 -19.15283 -19.13964 -6.87074 -1.21200 -1.17049 -1.16637 -1.10016 -1.09817 -1.04198 -1.04148 -1.03718 -1.02561 -0.59855 -0.59684 -0.58554 -0.58388 -0.58191 -0.55814 -0.55788 -0.55444 -0.53853 -0.51442 -0.51011 -0.45476 -0.44969 -0.43803 -0.43632 -0.42660 -0.41754 -0.41608 -0.41022 -0.40325 -0.39954 -0.38447 -0.37672 -0.35328 -0.35197 -0.34931 -0.33979 -0.01118 0.01261 0.01678 0.03243 0.05599 0.07054 0.08497 0.09118 0.10613 0.11471 0.12174 0.12951 0.13904 0.14020 0.14464 0.15490 0.15913 0.16022 0.16550 0.17463 0.17771 0.18044 0.18659 0.19648 0.19872 0.20790 0.21328 0.22530 0.22835 0.23395 0.24915 0.25263 0.25809 0.26488 0.27018 0.27145 0.28044 0.28442 0.29531 0.30025 0.30872 0.31677 0.32500 0.33518 0.34030 0.35554 0.36345 0.39065 0.39545 0.39827 0.42185 0.45034 0.47107 0.47624 0.48003 0.49338 0.49579 0.50003 0.51134 0.51620 0.52073 0.52264 0.53808 0.55008 0.55646 0.56845 0.57638 0.60791 0.62482 0.62880 0.65391 0.66686 0.67522 0.76398 0.88607 0.91946 0.92460 0.93001 0.94050 0.96081 0.96874 0.98028 0.99299 0.99563 1.02139 1.02586 1.02985 1.04367 1.05185 1.06807 1.08181 1.09501 1.09894 1.15235 1.18257 1.19589 1.21339 1.22732 1.23852 1.24643 1.28706 1.29381 1.31300 1.33908 1.34725 1.35244 1.36132 1.37029 1.38516 1.40205 1.40887 1.42154 1.43340 1.43653 1.45047 1.46203 1.47326 1.48374 1.48973 1.51535 1.56978 1.58291 1.58892 1.60147 1.61133 1.61774 1.64088 1.65420 1.68970 1.70897 1.73362 1.74155 1.79792 1.80955 1.82801 1.84059 1.92908 1.94765 1.98492 1.99224 1.99813 2.01104 2.02747 2.05660 2.08894 2.14716 2.17835 2.18839 2.20785 2.22440 2.25654 2.28729 2.34274 2.35222 2.38076 2.40686 2.43451 2.56313 2.59009 2.62301 2.63822 2.64322 2.67837 2.68869 2.70657 2.73774 2.75747 2.76811 2.80526 2.87478 3.09003 3.11126 3.11213 3.12044 3.13153 3.15325 3.16018 3.19491 3.21657 3.24975 3.25921 3.27889 3.28361 3.29209 3.31746 3.32051 3.45246 3.48143 3.50292 3.64734 3.67975 3.68834 3.76634 3.77340 3.79624 3.80562 3.81300 3.82431 3.83111 3.83552 3.85250 3.85566 3.87551 3.88730 3.89470 3.90235 3.90888 3.94472 3.95237 4.08230 4.20425 4.22215 4.35850 4.64660 4.65736 4.94754 4.95166 4.95853 5.01204 5.10342 5.16126 5.26385 5.33559 5.34830 5.38325 5.52291 5.58522 5.60097 5.61159 5.63466 5.65250 5.71327 5.76910 6.28954 6.32236 6.38496 6.42555 6.48517 6.51300 6.58112 6.60258 6.65583 14.53104 49.83386 49.84326 49.87497 49.87637 49.89708 49.93906 66.82105 66.83346 66.83882 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 1.118491 -0.496535 -0.466775 -0.517627 -0.795990 0.378922 0.573120 0.345357 0.341199 0.334648 -0.594317 0.368889 -0.568574 0.508643 0.526300 0.509234 -0.657650 0.353119 -0.653801 0.348636 -0.636229 0.342073 0.338866 1.00000 -4.8469 3.8695 1.4297 6.3647 -19.6394 -42.4365 -56.5129 1.8601 -9.7178 -6.3792 19.8902 -2.9069 -16.9833 1.8601 -9.7178 -6.3792 -54.1661 24.0384 4.7325 -29.1999 16.6047 -8.4237 -13.6751 0.3231 3.3700 30.9340 -1277.9807 -534.5314 -218.5792 -34.0322 -202.1488 25.3788 -25.9715 -35.6811 -10.0994 -384.5425 -232.9037 -164.1599 -54.2698 29.1598 -18.3981 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF36 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0184778 RMSD=7.096e-09 Dipole=2.2163571,1.165359,-0.0055065 Quadrupole=11.9525882,-10.8997802,-1.052808,0.016744,-8.876514,7.6037748 PG=C01 [X(B1F3H13O6)] 0 -0.0074397483 -1.0417099727 -0.3649994855 0 -1.2193884378 -1.7051866649 -0.0537722388 0 -0.3135770694 0.0915326698 -1.1821138786 0 0.5847281286 -0.5690193225 0.8446032022 0 0.9373758075 -1.9273277694 -1.0076200761 0 -1.5186603693 1.3051992948 -0.5905198983 0 2.2516825535 -1.3934016915 -1.2698174943 0 3.8230853699 0.4299068209 1.2755971132 0 0.0387250433 2.4461511867 2.1373225789 0 -3.9110897966 -0.397937339 1.4147596292 0 3.2162197082 -0.9774608887 -1.3599093626 0 3.2749020774 -0.5101151533 -2.2087348023 0 -2.118079069 1.6860690561 0.0894761849 0 -1.5221881803 1.785238672 0.9284986696 0 3.2939028407 -0.2855373545 -0.5950019843 0 -2.7946137448 0.9272395232 0.2937143329 0 -0.5779643235 1.7018355352 2.111007161 0 -0.0420401835 0.9282801782 1.8649514533 0 3.1773200699 0.6437426143 0.5882777732 0 2.3138829315 0.38570275 0.9514434025 0 -3.6108789781 -0.321343172 0.4987667392 0 -2.9216196763 -0.9998889788 0.3895937143 0 0.574623092 -2.3439196206 -1.8001600495 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 scrf=(smd,Solvent=Water) 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:-.0074,-1.0417,-.365;-1.2194,-1.7052,-.0538;-.3136,.0915,-1.1821;.5847,-.569,.8446;.9374,-1.9273,-1.0076;-1.5187,1.3052,-.5905;2.2517,-1.3934,-1.2698;3.8231,.4299,1.2756;.0387,2.4462,2.1373;-3.9111,-.3979,1.4148;3.2162,-.9775,-1.3599;3.2749,-.5101,-2.2087;-2.1181,1.6861,.0895;-1.5222,1.7852,.9285;3.2939,-.2855,-.595;-2.7946,.9272,.2937;-.578,1.7018,2.111;-.042,.9283,1.865;3.1773,.6437,.5883;2.3139,.3857,.9514;-3.6109,-.3213,.4988;-2.9216,-.9999,.3896;.5746,-2.3439,-1.8002; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 46 693.2410646300 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) -0.0224301786 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416292 0.000000 1.430257 2.306913 0.000000 1.427318 2.313610 2.313193 0.000000 1.445668 2.368714 2.381413 2.323810 0.000000 2.800470 3.072472 1.809750 3.161727 4.081093 0.000000 2.458865 3.691112 2.965346 2.815869 1.442646 4.686083 0.000000 4.419291 5.634926 4.823569 3.416221 4.370006 5.725625 3.503269 0.000000 4.292892 4.859769 4.084973 3.325732 5.461278 3.341907 5.589987 4.373694 0.000000 4.338256 3.333278 4.463791 4.535055 5.631570 3.556057 6.795415 7.779599 4.920566 0.000000 3.374308 4.680833 3.692401 3.457087 2.493889 5.312399 1.054256 3.048748 5.835086 7.670279 0.000000 3.802068 5.125496 3.780623 4.069813 2.985833 5.375149 1.645825 3.650303 6.172566 8.048651 0.970752 0.000000 3.478811 3.511236 2.723181 3.600112 4.857578 0.983239 5.515944 6.187266 3.069724 3.051941 6.135948 6.260131 0.000000 3.458213 3.638628 2.963793 3.160485 4.856044 1.593069 5.401708 5.525337 2.081949 3.272546 5.943217 6.174379 1.033866 0.000000 3.394637 4.762156 3.674343 3.080982 2.901543 5.068651 1.664020 2.071481 5.052119 7.480889 1.034348 1.629396 5.800456 5.459295 0.000000 3.475486 3.087353 3.005332 3.736605 4.875425 1.597742 5.770192 6.708605 3.705913 2.063820 6.518625 6.720659 1.036935 1.660777 6.271418 0.000000 3.739405 4.087236 3.675272 2.848230 5.019255 2.887989 5.386777 4.656710 0.966956 4.000441 5.798424 6.196570 2.541415 1.515533 5.124792 2.969190 0.000000 2.975691 3.464505 3.171512 1.917252 4.167184 2.889951 4.525279 3.941435 1.544228 4.114738 4.964658 5.446651 2.834871 1.949913 4.318940 3.169456 0.972700 0.000000 3.727222 5.026007 3.952921 2.873678 3.764923 4.886647 2.908484 0.967030 3.936876 7.212054 2.534807 3.027241 5.420009 4.848107 1.509074 5.985911 4.188129 3.474930 0.000000 3.026395 4.226853 3.397374 1.978101 3.329086 4.232200 2.846591 1.544254 3.290608 6.291187 2.831038 3.422393 4.698535 4.083463 1.949999 5.179055 3.382244 2.584427 0.971595 0.000000 3.774890 2.817721 3.723980 4.217116 5.053218 2.865234 6.216657 7.512101 4.864514 0.966973 7.105944 7.401363 2.534891 2.997497 6.990967 1.505754 3.986370 4.020526 6.857044 5.983948 0.000000 3.010582 1.895154 3.234711 3.561904 4.207635 2.870949 5.447160 6.951285 4.867586 1.546726 6.382346 6.737067 2.819595 3.163189 6.333439 1.933688 3.969295 3.766496 6.319657 5.444817 0.973356 0.000000 2.023421 2.583859 2.665016 3.185145 0.966053 4.377343 1.999319 5.263735 6.223804 5.851852 3.006503 3.289571 5.202132 5.375141 3.617157 5.141648 5.744025 4.951829 4.626531 4.248198 5.185972 4.338796 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:-.2194,-.9206,-.1814;.8841,-1.6011,-.7514;.1128,-.5779,1.1669;-.4402,.2897,-.9049;-1.4289,-1.7095,-.2523;1.6225,.3663,1.49;-2.6444,-1.0743,.1951;-3.2651,2.2101,-.8539;.926,3.216,-.1107;4.0238,-.506,-.9836;-3.5102,-.5321,.4558;-3.6597,-.6257,1.4103;2.4139,.8778,1.2091;2.0403,1.5901,.5596;-3.2914,.4578,.2505;2.9634,.2116,.635;1.3716,2.4488,-.4951;.6599,1.8559,-.7918;-2.7524,1.8132,-.1365;-1.8957,1.5752,-.528;3.555,-.8753,-.2228;2.7433,-1.2749,-.5819;-1.3285,-2.579,.1566; 1.2100656 0.5759938 0.4558787 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= 1.95D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018477774639 -784.018477774639 0.000000000000 -784.018477775 2 7.814125081433e+02 -3.230925117677e+03 9.722648479737e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT1244.400S Wed Jun 28 21:37:26 2023 -24.66141 -24.65623 -24.65507 -19.19677 -19.19603 -19.15464 -19.15326 -19.15283 -19.13964 -6.87074 -1.21200 -1.17049 -1.16637 -1.10016 -1.09817 -1.04198 -1.04148 -1.03718 -1.02561 -0.59855 -0.59684 -0.58554 -0.58388 -0.58191 -0.55814 -0.55788 -0.55444 -0.53853 -0.51442 -0.51011 -0.45476 -0.44969 -0.43803 -0.43632 -0.42660 -0.41754 -0.41608 -0.41022 -0.40325 -0.39954 -0.38447 -0.37672 -0.35328 -0.35197 -0.34931 -0.33979 -0.01118 0.01261 0.01678 0.03243 0.05599 0.07054 0.08497 0.09118 0.10613 0.11471 0.12174 0.12951 0.13904 0.14020 0.14464 0.15490 0.15913 0.16022 0.16550 0.17463 0.17771 0.18044 0.18659 0.19648 0.19872 0.20790 0.21328 0.22530 0.22835 0.23395 0.24915 0.25263 0.25809 0.26488 0.27018 0.27145 0.28044 0.28442 0.29531 0.30025 0.30872 0.31677 0.32500 0.33518 0.34030 0.35554 0.36345 0.39065 0.39545 0.39827 0.42185 0.45034 0.47107 0.47624 0.48003 0.49338 0.49579 0.50003 0.51134 0.51620 0.52073 0.52264 0.53808 0.55008 0.55646 0.56845 0.57638 0.60791 0.62482 0.62880 0.65391 0.66686 0.67522 0.76398 0.88607 0.91946 0.92460 0.93001 0.94050 0.96081 0.96874 0.98028 0.99299 0.99563 1.02139 1.02586 1.02985 1.04367 1.05185 1.06807 1.08181 1.09501 1.09894 1.15235 1.18257 1.19589 1.21339 1.22732 1.23852 1.24643 1.28706 1.29381 1.31300 1.33908 1.34725 1.35244 1.36132 1.37029 1.38516 1.40205 1.40887 1.42154 1.43340 1.43653 1.45047 1.46203 1.47326 1.48374 1.48973 1.51535 1.56978 1.58291 1.58892 1.60147 1.61133 1.61774 1.64088 1.65420 1.68970 1.70897 1.73362 1.74155 1.79792 1.80955 1.82801 1.84059 1.92908 1.94765 1.98492 1.99224 1.99813 2.01104 2.02747 2.05660 2.08894 2.14716 2.17835 2.18839 2.20785 2.22440 2.25654 2.28729 2.34274 2.35222 2.38076 2.40686 2.43451 2.56313 2.59009 2.62301 2.63822 2.64322 2.67837 2.68869 2.70657 2.73774 2.75747 2.76811 2.80526 2.87478 3.09003 3.11126 3.11213 3.12044 3.13153 3.15325 3.16018 3.19491 3.21657 3.24975 3.25921 3.27889 3.28361 3.29209 3.31746 3.32051 3.45246 3.48143 3.50292 3.64734 3.67975 3.68834 3.76634 3.77340 3.79624 3.80562 3.81300 3.82431 3.83111 3.83552 3.85250 3.85566 3.87551 3.88730 3.89470 3.90235 3.90888 3.94472 3.95237 4.08230 4.20425 4.22215 4.35850 4.64660 4.65736 4.94754 4.95166 4.95853 5.01204 5.10342 5.16126 5.26385 5.33559 5.34830 5.38325 5.52291 5.58522 5.60097 5.61159 5.63466 5.65250 5.71327 5.76910 6.28954 6.32236 6.38496 6.42555 6.48517 6.51300 6.58112 6.60258 6.65583 14.53104 49.83386 49.84326 49.87497 49.87637 49.89708 49.93906 66.82105 66.83346 66.83882 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 1.118491 -0.496535 -0.466775 -0.517627 -0.795990 0.378922 0.573120 0.345357 0.341199 0.334648 -0.594317 0.368889 -0.568574 0.508643 0.526300 0.509234 -0.657650 0.353119 -0.653801 0.348636 -0.636229 0.342073 0.338866 1.00000 -4.8469 3.8695 1.4297 6.3647 -19.6394 -42.4365 -56.5129 1.8601 -9.7178 -6.3792 19.8902 -2.9069 -16.9833 1.8601 -9.7178 -6.3792 -54.1661 24.0384 4.7325 -29.1999 16.6047 -8.4237 -13.6751 0.3231 3.3700 30.9340 -1277.9807 -534.5314 -218.5792 -34.0322 -202.1488 25.3788 -25.9715 -35.6811 -10.0994 -384.5425 -232.9037 -164.1599 -54.2698 29.1598 -18.3981 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF36 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0184778 RMSD=7.096e-09 Dipole=2.2163571,1.165359,-0.0055065 Quadrupole=11.9525882,-10.8997802,-1.052808,0.016744,-8.876514,7.6037748 PG=C01 [X(B1F3H13O6)] 0 -0.0074397483 -1.0417099727 -0.3649994855 0 -1.2193884378 -1.7051866649 -0.0537722388 0 -0.3135770694 0.0915326698 -1.1821138786 0 0.5847281286 -0.5690193225 0.8446032022 0 0.9373758075 -1.9273277694 -1.0076200761 0 -1.5186603693 1.3051992948 -0.5905198983 0 2.2516825535 -1.3934016915 -1.2698174943 0 3.8230853699 0.4299068209 1.2755971132 0 0.0387250433 2.4461511867 2.1373225789 0 -3.9110897966 -0.397937339 1.4147596292 0 3.2162197082 -0.9774608887 -1.3599093626 0 3.2749020774 -0.5101151533 -2.2087348023 0 -2.118079069 1.6860690561 0.0894761849 0 -1.5221881803 1.785238672 0.9284986696 0 3.2939028407 -0.2855373545 -0.5950019843 0 -2.7946137448 0.9272395232 0.2937143329 0 -0.5779643235 1.7018355352 2.111007161 0 -0.0420401835 0.9282801782 1.8649514533 0 3.1773200699 0.6437426143 0.5882777732 0 2.3138829315 0.38570275 0.9514434025 0 -3.6108789781 -0.321343172 0.4987667392 0 -2.9216196763 -0.9998889788 0.3895937143 0 0.574623092 -2.3439196206 -1.8001600495 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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:-.0074,-1.0417,-.365;-1.2194,-1.7052,-.0538;-.3136,.0915,-1.1821;.5847,-.569,.8446;.9374,-1.9273,-1.0076;-1.5187,1.3052,-.5905;2.2517,-1.3934,-1.2698;3.8231,.4299,1.2756;.0387,2.4462,2.1373;-3.9111,-.3979,1.4148;3.2162,-.9775,-1.3599;3.2749,-.5101,-2.2087;-2.1181,1.6861,.0895;-1.5222,1.7852,.9285;3.2939,-.2855,-.595;-2.7946,.9272,.2937;-.578,1.7018,2.111;-.042,.9283,1.865;3.1773,.6437,.5883;2.3139,.3857,.9514;-3.6109,-.3213,.4988;-2.9216,-.9999,.3896;.5746,-2.3439,-1.8002; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 46 693.2410646300 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) -0.0224301786 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416292 0.000000 1.430257 2.306913 0.000000 1.427318 2.313610 2.313193 0.000000 1.445668 2.368714 2.381413 2.323810 0.000000 2.800470 3.072472 1.809750 3.161727 4.081093 0.000000 2.458865 3.691112 2.965346 2.815869 1.442646 4.686083 0.000000 4.419291 5.634926 4.823569 3.416221 4.370006 5.725625 3.503269 0.000000 4.292892 4.859769 4.084973 3.325732 5.461278 3.341907 5.589987 4.373694 0.000000 4.338256 3.333278 4.463791 4.535055 5.631570 3.556057 6.795415 7.779599 4.920566 0.000000 3.374308 4.680833 3.692401 3.457087 2.493889 5.312399 1.054256 3.048748 5.835086 7.670279 0.000000 3.802068 5.125496 3.780623 4.069813 2.985833 5.375149 1.645825 3.650303 6.172566 8.048651 0.970752 0.000000 3.478811 3.511236 2.723181 3.600112 4.857578 0.983239 5.515944 6.187266 3.069724 3.051941 6.135948 6.260131 0.000000 3.458213 3.638628 2.963793 3.160485 4.856044 1.593069 5.401708 5.525337 2.081949 3.272546 5.943217 6.174379 1.033866 0.000000 3.394637 4.762156 3.674343 3.080982 2.901543 5.068651 1.664020 2.071481 5.052119 7.480889 1.034348 1.629396 5.800456 5.459295 0.000000 3.475486 3.087353 3.005332 3.736605 4.875425 1.597742 5.770192 6.708605 3.705913 2.063820 6.518625 6.720659 1.036935 1.660777 6.271418 0.000000 3.739405 4.087236 3.675272 2.848230 5.019255 2.887989 5.386777 4.656710 0.966956 4.000441 5.798424 6.196570 2.541415 1.515533 5.124792 2.969190 0.000000 2.975691 3.464505 3.171512 1.917252 4.167184 2.889951 4.525279 3.941435 1.544228 4.114738 4.964658 5.446651 2.834871 1.949913 4.318940 3.169456 0.972700 0.000000 3.727222 5.026007 3.952921 2.873678 3.764923 4.886647 2.908484 0.967030 3.936876 7.212054 2.534807 3.027241 5.420009 4.848107 1.509074 5.985911 4.188129 3.474930 0.000000 3.026395 4.226853 3.397374 1.978101 3.329086 4.232200 2.846591 1.544254 3.290608 6.291187 2.831038 3.422393 4.698535 4.083463 1.949999 5.179055 3.382244 2.584427 0.971595 0.000000 3.774890 2.817721 3.723980 4.217116 5.053218 2.865234 6.216657 7.512101 4.864514 0.966973 7.105944 7.401363 2.534891 2.997497 6.990967 1.505754 3.986370 4.020526 6.857044 5.983948 0.000000 3.010582 1.895154 3.234711 3.561904 4.207635 2.870949 5.447160 6.951285 4.867586 1.546726 6.382346 6.737067 2.819595 3.163189 6.333439 1.933688 3.969295 3.766496 6.319657 5.444817 0.973356 0.000000 2.023421 2.583859 2.665016 3.185145 0.966053 4.377343 1.999319 5.263735 6.223804 5.851852 3.006503 3.289571 5.202132 5.375141 3.617157 5.141648 5.744025 4.951829 4.626531 4.248198 5.185972 4.338796 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:-.2194,-.9206,-.1814;.8841,-1.6011,-.7514;.1128,-.5779,1.1669;-.4402,.2897,-.9049;-1.4289,-1.7095,-.2523;1.6225,.3663,1.49;-2.6444,-1.0743,.1951;-3.2651,2.2101,-.8539;.926,3.216,-.1107;4.0238,-.506,-.9836;-3.5102,-.5321,.4558;-3.6597,-.6257,1.4103;2.4139,.8778,1.2091;2.0403,1.5901,.5596;-3.2914,.4578,.2505;2.9634,.2116,.635;1.3716,2.4488,-.4951;.6599,1.8559,-.7918;-2.7524,1.8132,-.1365;-1.8957,1.5752,-.528;3.555,-.8753,-.2228;2.7433,-1.2749,-.5819;-1.3285,-2.579,.1566; 1.2100656 0.5759938 0.4558787 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= 5.19D-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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023363301363 -784.056796878825 -0.033433577462 -784.056943628260 -0.000146749435 -784.057089176029 -0.000145547769 -784.057096604079 -0.000007428050 -784.057097388170 -0.000000784092 -784.057097408422 -0.000000020252 -784.057097416175 -0.000000007753 -784.057097416223 -0.000000000048 -784.057097416 9 7.812974799680e+02 -3.231166534647e+03 9.725826734771e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT1274.800S Wed Jun 28 21:40:06 2023 -24.65961 -24.65427 -24.65324 -19.19622 -19.19539 -19.15440 -19.15297 -19.15252 -19.13790 -6.86062 -1.20833 -1.16761 -1.16345 -1.09891 -1.09704 -1.04078 -1.04029 -1.03593 -1.02307 -0.59577 -0.59535 -0.58436 -0.58256 -0.58026 -0.55678 -0.55637 -0.55295 -0.53559 -0.51149 -0.50723 -0.45405 -0.44898 -0.43754 -0.43542 -0.42545 -0.41732 -0.41578 -0.41010 -0.40249 -0.39895 -0.38373 -0.37564 -0.35348 -0.35216 -0.34942 -0.33925 -0.01199 0.01224 0.01597 0.03162 0.05433 0.06882 0.08229 0.08949 0.10351 0.11078 0.11952 0.12675 0.13665 0.13799 0.14042 0.15182 0.15653 0.15771 0.16350 0.17159 0.17421 0.17584 0.18004 0.19099 0.19240 0.20262 0.20826 0.21952 0.22471 0.22890 0.24008 0.24573 0.24807 0.25291 0.26317 0.26586 0.27067 0.27845 0.28409 0.29300 0.29722 0.30594 0.31660 0.32705 0.33065 0.34176 0.35450 0.35904 0.38188 0.39074 0.39426 0.40543 0.42388 0.43017 0.44480 0.45882 0.47202 0.47482 0.47846 0.48027 0.49039 0.50394 0.50720 0.51055 0.51810 0.52313 0.53016 0.55006 0.55595 0.56824 0.57264 0.58662 0.59949 0.62169 0.62575 0.63586 0.64689 0.64815 0.65800 0.67046 0.68755 0.69164 0.71615 0.72823 0.74001 0.75392 0.77590 0.77785 0.78524 0.79907 0.80647 0.81917 0.82541 0.83078 0.83698 0.85179 0.86966 0.88856 0.89737 0.91656 0.91888 0.92606 0.93014 0.94139 0.94956 0.95889 0.97671 0.98327 0.99678 1.00531 1.02720 1.03139 1.03479 1.04051 1.04715 1.05678 1.07355 1.08404 1.09209 1.10005 1.10848 1.11395 1.13361 1.13700 1.14985 1.15230 1.16049 1.17393 1.18492 1.19500 1.20526 1.22322 1.23629 1.24105 1.24776 1.25709 1.26659 1.27791 1.28909 1.30766 1.31652 1.32125 1.33414 1.34433 1.35735 1.36324 1.37156 1.38028 1.39327 1.39779 1.41372 1.41877 1.42866 1.44010 1.45390 1.47022 1.48973 1.49604 1.51379 1.51556 1.53195 1.54752 1.54858 1.56177 1.56973 1.57968 1.59529 1.60602 1.61620 1.62944 1.65099 1.65695 1.66408 1.68091 1.69026 1.71171 1.73356 1.74214 1.76270 1.79013 1.79857 1.81943 1.82873 1.83928 1.84943 1.89258 1.91773 1.95341 1.97313 1.97552 1.98944 2.01384 2.04544 2.11630 2.15498 2.22405 2.24236 2.25688 2.26447 2.27979 2.28721 2.30539 2.32496 2.35262 2.49383 2.56306 2.57114 2.66240 2.69773 2.72185 2.73047 2.73832 2.74679 2.75018 2.76435 2.77169 2.80353 2.82314 2.84588 2.89190 2.92314 2.93709 2.98744 3.02541 3.04846 3.11999 3.12292 3.13195 3.14454 3.16826 3.18827 3.21127 3.27563 3.27739 3.29403 3.31513 3.32979 3.33973 3.35394 3.36335 3.38641 3.39940 3.40807 3.41516 3.42237 3.43185 3.46387 3.46792 3.47641 3.49127 3.51732 3.53243 3.54381 3.55781 3.60113 3.69458 3.71123 3.72790 3.74718 3.78436 3.84190 3.89795 3.90202 3.99626 4.00822 4.01521 4.03950 4.07209 4.08451 4.10183 4.11478 4.12704 4.14708 4.15723 4.16405 4.22333 4.26292 4.28207 4.29296 4.30740 4.32144 4.35948 4.36690 4.53665 4.57774 4.59140 4.60790 4.63736 4.65387 4.66534 4.67814 4.70758 4.73087 4.74190 4.75594 4.76334 4.77796 4.78651 4.81024 4.82050 4.83848 4.84720 4.88049 4.89576 4.92408 4.93792 4.96111 4.97421 4.98120 5.02480 5.03607 5.05149 5.06874 5.08257 5.08744 5.09309 5.10964 5.12268 5.14114 5.15192 5.15490 5.16979 5.20167 5.21027 5.22446 5.25742 5.27377 5.27953 5.28252 5.28544 5.30009 5.31215 5.33884 5.38575 5.38769 5.40595 5.41658 5.41925 5.43102 5.44813 5.47906 5.49877 5.52427 5.56517 5.57270 5.58479 5.59960 5.60702 5.61609 5.62939 5.63393 5.68652 5.71686 5.73402 5.73686 5.73798 5.77560 5.83693 5.85143 5.90519 5.92558 5.95579 6.15992 6.41364 6.44460 6.46633 6.54110 6.55720 6.58744 6.63904 6.64596 6.65133 6.65846 6.66837 6.69354 6.69695 6.70556 6.72546 6.74051 6.77063 6.78118 6.80405 6.85461 6.86450 6.92257 6.94536 6.97666 6.98094 6.99020 7.01197 7.01943 7.05468 7.06816 7.08332 7.10788 7.12767 7.15186 7.20970 7.31836 7.34940 7.37207 7.43838 7.46745 7.67454 8.03865 8.06032 14.35302 14.36401 14.37016 14.38447 14.38551 14.38711 14.39065 14.39624 14.39714 14.40290 14.41942 14.42853 14.44069 14.44817 14.45333 14.46150 14.47444 14.53939 14.65641 14.65757 14.66515 14.67530 14.81264 14.82877 14.90781 14.93973 14.96881 15.04564 15.04816 15.05220 16.00989 19.33859 19.34407 19.34668 19.37440 19.39346 19.40175 19.40699 19.41876 19.50297 19.52144 19.55137 19.58223 19.59064 19.62678 19.63527 49.95080 49.96031 50.00555 50.02839 50.04226 50.15949 66.97851 67.05677 67.06589 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 1.404552 -0.511322 -0.486312 -0.541295 -1.078531 0.374651 0.718734 0.307029 0.305636 0.296715 -0.687718 0.309338 -0.674608 0.620382 0.644747 0.627145 -0.741564 0.421921 -0.728780 0.413507 -0.719515 0.413875 0.311412 1.00000 -4.7304 3.8812 1.5055 6.3014 -18.2460 -42.0226 -56.0805 1.9748 -9.3935 -6.1935 20.5370 -3.2396 -17.2975 1.9748 -9.3935 -6.1935 -52.9598 24.4532 5.0846 -28.2474 16.7760 -6.9125 -13.1711 0.5148 3.5741 29.8806 -1249.1542 -532.6249 -217.3419 -33.8425 -195.9210 25.8072 -25.0356 -34.5076 -9.6904 -378.7107 -231.3723 -163.3190 -53.6134 28.2115 -17.0635 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF36 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0570974 RMSD=7.238e-09 Dipole=2.1718762,1.1953419,-0.0170606 Quadrupole=12.3529247,-10.9090074,-1.4439173,-0.2986985,-8.9189417,7.6035972 PG=C01 [X(B1F3H13O6)] 0 -0.0074397483 -1.0417099727 -0.3649994855 0 -1.2193884378 -1.7051866649 -0.0537722388 0 -0.3135770694 0.0915326698 -1.1821138786 0 0.5847281286 -0.5690193225 0.8446032022 0 0.9373758075 -1.9273277694 -1.0076200761 0 -1.5186603693 1.3051992948 -0.5905198983 0 2.2516825535 -1.3934016915 -1.2698174943 0 3.8230853699 0.4299068209 1.2755971132 0 0.0387250433 2.4461511867 2.1373225789 0 -3.9110897966 -0.397937339 1.4147596292 0 3.2162197082 -0.9774608887 -1.3599093626 0 3.2749020774 -0.5101151533 -2.2087348023 0 -2.118079069 1.6860690561 0.0894761849 0 -1.5221881803 1.785238672 0.9284986696 0 3.2939028407 -0.2855373545 -0.5950019843 0 -2.7946137448 0.9272395232 0.2937143329 0 -0.5779643235 1.7018355352 2.111007161 0 -0.0420401835 0.9282801782 1.8649514533 0 3.1773200699 0.6437426143 0.5882777732 0 2.3138829315 0.38570275 0.9514434025 0 -3.6108789781 -0.321343172 0.4987667392 0 -2.9216196763 -0.9998889788 0.3895937143 0 0.574623092 -2.3439196206 -1.8001600495