Gaussian 16 GINC-CIBELES2-189 LAMSABHI Optimization acidity/ CONF54 water EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 -1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.2874,.6543,.3629;1.564,.9604,1.9091;2.0383,.1323,.0659;.785,1.4635,-.852;.2336,-.2822,.5904;-1.1534,.9368,-1.6204;-.9755,-3.0252,-.9604;-.8201,-2.3387,-.2818;1.682,1.1076,2.8918;1.2646,.3402,3.2898;-1.2844,-2.5209,-1.7175;-1.61,-.1289,-.6395;-.5774,-.9365,.7286;-.9006,-.7959,1.6235;.3881,1.9554,-1.6486;.0637,2.7838,-1.2844;-1.9085,.3482,-1.4319; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187287/Gau-24539.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187287/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/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 acidity/ CONF54 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -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 1 1 1 1 2 4 5 6 6 7 7 8 9 12 12 13 15 2 3 4 5 9 15 13 15 17 8 11 13 10 13 17 14 16 1.6002 0.9616 1.5439 1.428 1.0007 1.0168 1.0511 1.8479 0.9757 0.9777 0.9607 1.7452 0.96 1.8948 0.9719 0.9619 0.9613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 8 2 13 5 5 5 8 8 12 4 4 6 6 1 1 1 1 1 1 7 9 12 13 13 13 13 13 13 15 15 15 17 3 4 5 4 5 5 11 10 17 8 12 14 12 14 14 6 16 16 12 105.5056 135.7566 95.687 107.1927 105.6302 103.2355 103.2649 103.7815 164.8561 122.0987 93.4518 106.8921 81.2948 127.5428 115.2304 92.6944 104.5854 100.8227 102.4697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 1 1 15 7 1 1 1 15 7 2 4 5 6 8 2 4 5 6 8 9 15 13 17 13 9 15 13 17 13 14 7 6 5 17 14 7 6 5 17 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.8693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.2947 177.042 169.212 171.596 179.6831 177.5213 181.0608 177.0245 183.0287 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 3 4 5 2 2 2 3 3 3 4 4 4 2 2 3 3 5 5 11 11 11 4 16 17 17 17 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 15 15 12 12 12 12 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 17 17 13 13 13 17 10 10 10 8 12 14 8 12 14 8 12 14 6 16 6 16 6 16 5 12 14 12 12 5 8 14 6 -88.7091 132.909 18.8512 -143.8538 135.3681 18.252 -35.5813 -116.3594 126.5245 76.6449 -4.1331 -121.2493 -109.8219 -8.5977 112.0102 -146.7657 1.2335 102.4577 -72.9133 14.2021 127.5072 2.8266 -101.8268 26.2416 -95.7175 136.7424 -23.7029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 204 A 198 A 304 204 273.8846761666 17 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= 198 RedAO= T EigKep= 4.43D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 25 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00126 0.00164 0.00228 0.00529 0.00881 0.00997 0.01047 0.01500 0.01544 0.01808 0.02253 0.02497 0.02632 0.02726 0.02840 0.03032 0.03598 0.04874 0.05372 0.05751 0.06325 0.06884 0.07239 0.07949 0.08766 0.09236 0.09797 0.11193 0.11822 0.13521 0.16446 0.16603 0.18537 0.37216 0.43083 0.45749 0.50552 0.51975 0.52564 0.55065 0.55114 0.55235 0.55432 0.60550 -7.74985509e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.09396 1.82129 3.00861 2.91187 1.89909 1.91809 1.94133 3.48616 1.85160 1.85513 1.82247 3.34602 1.82205 3.54499 1.84627 1.82203 1.82227 1.93301 2.28626 1.53484 1.95608 1.90922 1.73261 1.82176 1.82545 2.88590 2.15003 1.67124 1.86242 1.43213 2.15726 2.08745 1.65691 1.83884 1.95988 1.79050 3.11015 3.07567 3.06601 2.94222 3.10708 3.17206 3.08810 3.17225 3.16553 3.14030 -1.82558 1.83345 0.09059 -2.78398 2.05930 -0.07658 -0.83613 -2.27603 1.87128 1.21005 -0.22985 -2.36573 -1.41120 0.57816 2.22896 -2.06487 0.22431 2.21366 -1.53511 0.05742 2.15188 -0.13634 -2.01106 0.37689 -1.76603 2.34788 -0.22952 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00019 -0.00002 -0.00013 -0.00010 -0.00007 0.00002 -0.00001 -0.00063 0.00001 0.00003 0.00000 -0.00059 0.00000 -0.00063 -0.00000 0.00000 -0.00000 0.00006 0.00002 -0.00007 0.00005 0.00004 -0.00022 -0.00011 -0.00011 0.00004 0.00015 0.00002 -0.00008 -0.00015 -0.00005 0.00016 -0.00006 -0.00010 -0.00008 -0.00001 0.00010 0.00014 0.00015 0.00009 -0.00055 0.00014 0.00020 0.00016 -0.00006 -0.00007 -0.00070 -0.00097 -0.00066 0.00062 0.00073 0.00058 0.00064 0.00075 0.00060 0.00063 0.00074 0.00059 -0.00049 -0.00058 -0.00073 -0.00082 -0.00069 -0.00078 0.00032 0.00010 0.00006 0.00065 0.00081 -0.00035 -0.00050 -0.00038 -0.00038 -0.00037 0.00001 0.00004 0.00003 0.00009 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00001 0.00007 0.00001 -0.00020 0.00002 0.00001 0.00001 0.00001 0.00002 0.00012 -0.00009 0.00006 -0.00004 -0.00001 -0.00002 0.00013 0.00010 0.00017 -0.00001 -0.00013 -0.00018 0.00019 0.00026 0.00002 -0.00012 -0.00001 -0.00012 -0.00013 -0.00015 -0.00027 -0.00014 0.00007 -0.00000 -0.00006 -0.00001 0.00005 -0.00055 -0.00045 -0.00045 -0.00007 0.00003 -0.00023 0.00002 0.00012 -0.00014 -0.00011 -0.00000 -0.00027 -0.00008 -0.00012 0.00001 -0.00004 0.00001 -0.00003 -0.00018 -0.00010 -0.00001 -0.00007 -0.00017 0.00021 0.00014 0.00038 -0.00012 -0.00019 -0.00001 -0.00009 -0.00007 0.00002 0.00001 -0.00000 -0.00059 0.00002 0.00004 0.00001 -0.00051 0.00001 -0.00083 0.00002 0.00001 0.00001 0.00007 0.00004 0.00005 -0.00004 0.00011 -0.00026 -0.00011 -0.00013 0.00017 0.00025 0.00020 -0.00010 -0.00028 -0.00024 0.00035 0.00020 -0.00008 -0.00020 -0.00001 -0.00002 0.00001 0.00000 -0.00018 -0.00069 0.00021 0.00019 0.00009 -0.00007 -0.00002 -0.00125 -0.00141 -0.00110 0.00055 0.00077 0.00034 0.00066 0.00088 0.00045 0.00053 0.00074 0.00032 -0.00057 -0.00070 -0.00072 -0.00085 -0.00069 -0.00082 0.00015 0.00001 0.00005 0.00059 0.00065 -0.00014 -0.00036 -0.00000 -0.00049 3.09377 1.82128 3.00852 2.91180 1.89911 1.91810 1.94132 3.48557 1.85162 1.85518 1.82249 3.34551 1.82206 3.54416 1.84628 1.82204 1.82227 1.93309 2.28630 1.53489 1.95604 1.90933 1.73235 1.82165 1.82532 2.88606 2.15029 1.67143 1.86232 1.43185 2.15703 2.08781 1.65711 1.83876 1.95968 1.79048 3.11013 3.07568 3.06601 2.94204 3.10639 3.17227 3.08829 3.17234 3.16545 3.14028 -1.82683 1.83203 0.08949 -2.78343 2.06007 -0.07624 -0.83547 -2.27515 1.87173 1.21058 -0.22910 -2.36541 -1.41177 0.57745 2.22824 -2.06572 0.22362 2.21284 -1.53496 0.05743 2.15194 -0.13576 -2.01041 0.37676 -1.76640 2.34788 -0.23001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.001768 0.000657 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.674276e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 4 5 6 6 7 7 8 9 12 12 13 15 2 3 4 5 9 15 13 15 17 8 11 13 10 13 17 14 16 1.6373 0.9638 1.5921 1.5409 1.005 1.015 1.0273 1.8448 0.9798 0.9817 0.9644 1.7706 0.9642 1.8759 0.977 0.9642 0.9643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 8 2 13 5 5 5 8 8 12 4 4 6 6 1 1 1 1 1 1 7 9 12 13 13 13 13 13 13 15 15 15 17 3 4 5 4 5 5 11 10 17 8 12 14 12 14 14 6 16 16 12 110.7535 130.9929 87.9397 112.0753 109.3902 99.2715 104.3791 104.5905 165.3497 123.1878 95.7547 106.7086 82.0552 123.6021 119.6023 94.9341 105.3578 112.2928 102.5879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 1 15 7 1 1 1 15 2 4 5 6 8 2 4 5 6 9 15 13 17 13 9 15 13 17 14 7 6 5 17 14 7 6 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.1987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.2231 175.6694 168.5768 178.0227 181.7456 176.935 181.7566 181.3713 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 3 4 5 2 2 2 3 3 3 4 4 4 2 2 3 3 5 5 11 11 11 4 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 15 15 12 12 12 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 17 17 13 13 13 10 10 10 8 12 14 8 12 14 8 12 14 6 16 6 16 6 16 5 12 14 12 12 5 8 14 -104.5979 105.0487 5.1906 -159.5105 117.9894 -4.3877 -47.9067 -130.4067 107.2162 69.3309 -13.1692 -135.5462 -80.8557 33.1258 127.7099 -118.3085 12.8518 126.8334 -87.9555 3.2902 123.2939 -7.812 -115.225 21.5945 -101.1863 134.5237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0131000708 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.2874,.6543,.3629;1.564,.9604,1.9091;2.0383,.1323,.0659;.785,1.4636,-.852;.2336,-.2822,.5904;-1.1534,.9368,-1.6204;-.9755,-3.0252,-.9604;-.8201,-2.3387,-.2818;1.682,1.1076,2.8918;1.2646,.3402,3.2898;-1.2844,-2.5209,-1.7175;-1.61,-.1289,-.6395;-.5773,-.9365,.7286;-.9007,-.7959,1.6235;.3881,1.9554,-1.6486;.0637,2.7838,-1.2844;-1.9085,.3482,-1.4319; 0.000000 1.600247 0.000000 0.961553 2.075591 0.000000 1.543861 2.912736 2.045896 0.000000 1.428044 2.247888 1.924530 2.330744 0.000000 3.157683 4.454471 3.698332 2.150637 2.880495 0.000000 4.517792 5.528820 4.483889 4.822825 3.375042 4.020495 0.000000 3.716890 4.622570 3.794302 4.166335 2.469869 3.554057 0.977693 0.000000 2.599297 1.000658 3.010661 3.866233 3.053826 5.331840 6.243540 5.311270 0.000000 2.943708 1.542893 3.321906 4.318166 2.955807 5.505653 5.865799 4.927345 0.959967 0.000000 4.585204 5.777971 4.610807 4.572401 3.555633 3.461491 0.960727 1.519846 6.573531 6.305230 0.000000 3.164352 4.213815 3.724996 2.883896 2.221478 1.518598 2.982351 2.373849 4.983587 4.891055 2.643861 0.000000 2.478243 3.094745 2.902212 3.180352 1.051110 3.059189 2.715437 1.745238 3.736684 3.403314 2.998899 1.894810 0.000000 2.911993 3.039868 3.453242 3.751656 1.617912 3.686312 3.413490 2.452953 3.449936 2.958963 3.779593 2.463604 0.961894 0.000000 2.558833 3.876812 2.997682 1.016768 3.169172 1.847911 5.209516 4.665481 4.796628 5.269159 4.779006 3.058561 3.866009 4.465092 0.000000 2.957349 3.971681 3.571108 1.565319 3.597813 2.237415 5.910127 5.293995 4.782160 5.323197 5.490434 3.420686 4.278334 4.711757 0.961315 0.000000 3.678151 4.857496 4.226925 2.972372 3.012562 0.975740 3.531675 3.118739 5.671193 5.688800 2.950061 0.971880 2.844294 3.414694 2.811490 3.137477 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.3047,.1806,-.6879;2.5704,-.5907,-.0847;1.266,-.0741,-1.6143;.7259,1.6079,-.5825;.3234,-.6197,-.0276;-1.14,1.8114,.4673;-2.8225,-1.6571,-.6743;-1.943,-1.5745,-.2552;3.3157,-1.1137,.3305;2.8953,-1.9315,.6062;-3.1807,-.7678,-.612;-1.3934,.3945,.9515;-.4175,-1.1612,.4849;.0184,-1.6068,1.2175;.2866,2.5181,-.4709;.7789,2.9391,.2393;-1.7821,1.2849,.9796; 1.7772732 1.0836998 0.7665704 -19.10866 -19.10082 -19.09965 -19.09835 -19.09762 -19.06160 -1.00355 -0.99682 -0.98817 -0.98342 -0.97875 -0.91985 -0.52037 -0.51372 -0.51297 -0.50669 -0.50420 -0.42991 -0.40582 -0.39542 -0.39122 -0.37328 -0.35657 -0.31331 -0.30756 -0.30541 -0.30391 -0.30298 -0.27277 -0.26946 0.01566 0.05332 0.05897 0.08470 0.09812 0.10893 0.11261 0.12644 0.13296 0.14791 0.15142 0.15971 0.16877 0.17462 0.18219 0.18627 0.19258 0.20888 0.21424 0.22510 0.23111 0.23746 0.24867 0.25911 0.26682 0.28512 0.29480 0.30607 0.31250 0.32513 0.33968 0.35959 0.38326 0.43574 0.46991 0.50476 0.52177 0.52957 0.54414 0.54600 0.59724 0.61013 0.62285 0.63030 0.64217 0.65273 0.91841 0.95528 0.95734 0.96746 0.98167 0.98845 0.99423 1.00745 1.01407 1.02532 1.03047 1.04723 1.08481 1.09185 1.10821 1.12123 1.14260 1.20393 1.23555 1.25803 1.26218 1.26935 1.30252 1.32116 1.33779 1.35554 1.38002 1.40055 1.41690 1.42084 1.44647 1.48578 1.51021 1.53133 1.54285 1.54673 1.57121 1.59568 1.61767 1.64946 1.68716 1.70352 1.75238 1.77595 1.80535 1.82574 1.91833 2.03545 2.05447 2.06544 2.08572 2.10717 2.26366 2.31372 2.37778 2.41160 2.46570 2.47977 2.49450 2.57495 2.58095 2.63322 2.70056 2.70794 2.76426 2.77258 2.78085 2.87627 3.03685 3.06948 3.10676 3.11486 3.12576 3.13106 3.14162 3.15370 3.15743 3.16686 3.17013 3.22013 3.24462 3.31735 3.32985 3.34540 3.35240 3.36416 3.39411 3.66775 3.70385 3.71517 3.74333 3.78344 3.89971 3.91077 3.93533 3.95698 3.96289 3.97646 4.94756 4.95604 4.97163 5.03426 5.04892 5.10813 5.15567 5.34487 5.35176 5.36416 5.42676 5.47774 5.57417 5.66205 5.69380 5.73210 5.76805 5.82014 49.88420 49.89571 49.90839 49.92418 49.95021 50.00780 1-A. 1.0833 -1.2492 1.3599 2.1409 -85.7674 -54.8371 -45.0540 -2.4268 1.0585 -3.0668 -23.8812 7.0490 16.8322 -2.4268 1.0585 -3.0668 -60.2525 -9.1085 -3.8816 44.7969 38.8510 -7.0149 12.2356 -9.9038 28.0898 17.1197 -1560.8060 -639.3699 -152.1955 5.9669 -22.0645 -44.5050 17.7794 -4.8214 -15.9631 -365.5926 -233.0406 -144.8621 -44.3850 10.5829 -3.6526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.4872,.6632,.3013;1.4562,.9862,1.9061;2.3055,.2155,.0588;.8385,1.4336,-.9318;.3844,-.3845,.5474;-1.2606,1.0478,-1.3797;-1.0178,-3.054,-1.0742;-.7872,-2.3447,-.4359;1.3937,1.184,2.8894;.7777,.5255,3.2309;-1.5973,-2.6223,-1.7129;-1.5997,-.0918,-.4214;-.406,-1.0266,.6832;-.569,-1.0687,1.6326;.3522,1.8839,-1.7005;.3298,2.8211,-1.4746;-2.0107,.486,-1.0936; 0.000000 1.637253 0.000000 0.963785 2.174344 0.000000 1.592089 2.938554 2.148717 0.000000 1.540895 2.207612 2.071073 2.387384 0.000000 3.244035 4.263908 3.934294 2.180738 2.910495 0.000000 4.688763 5.596967 4.797643 4.858467 3.423756 4.120323 0.000000 3.842335 4.648929 4.045210 4.142957 2.486342 3.552985 0.981694 0.000000 2.641624 1.004955 3.127569 3.869353 2.993924 5.028788 6.283762 5.316503 0.000000 3.017418 1.558133 3.534463 4.261009 2.860726 5.068026 5.879644 4.912444 0.964189 0.000000 4.936161 5.953353 5.140399 4.795191 3.747538 3.700582 0.964411 1.537544 6.679443 6.323791 0.000000 3.259011 3.989726 3.946578 2.920967 2.227315 1.527039 3.088627 2.395006 4.642139 4.401429 2.841075 0.000000 2.566151 3.002394 3.047047 3.195190 1.027306 3.047761 2.751958 1.770640 3.604509 3.209460 3.115608 1.875927 0.000000 2.999894 2.898047 3.519699 3.849435 1.598293 3.745851 3.386668 2.440168 3.241296 2.628588 3.829283 2.497134 0.964177 0.000000 2.604914 3.877159 3.113509 1.015008 3.193733 1.844796 5.162587 4.558347 4.758381 5.132795 4.909897 3.057708 3.837711 4.547092 0.000000 3.024862 4.008052 3.611609 1.574349 3.790392 2.383864 6.040941 5.386239 4.780841 5.254721 5.779382 3.649212 4.472337 5.058890 0.964304 0.000000 3.769879 4.611650 4.475517 3.006964 3.030991 0.979825 3.676700 3.153163 5.285909 5.145650 3.196322 0.977002 2.831966 3.453623 2.811735 3.327957 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.38,.1095,-.9207;2.4677,-.7602,-.0599;1.4151,-.1276,-1.8542;.8047,1.5771,-.6974;.2673,-.7012,-.2285;-.8366,1.8201,.7177;-3.0646,-1.3608,-.6589;-2.1401,-1.314,-.3321;3.1102,-1.2888,.5037;2.5586,-1.9348,.9599;-3.4759,-.5526,-.3306;-1.1858,.3761,1.0711;-.4858,-1.1762,.2839;-.0656,-1.8436,.8386;.3827,2.4789,-.4999;1.0767,2.9987,-.0779;-1.4333,1.2953,1.291; 1.7244282 1.0662539 0.7909100 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 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= 198 RedAO= T EigKep= 6.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 4.26200332e-01 -4.91491494e-01 5.35022715e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 0.004308624 0.001750214 -0.001007880 -0.000921312 -0.000582030 -0.003501971 0.002936792 -0.001007814 -0.000980972 -0.000165967 -0.000778425 0.000550478 -0.001939652 -0.000634343 0.000729896 0.002575962 0.002558079 -0.000971458 0.000430039 -0.005274500 -0.000277245 0.000869943 0.003513065 0.003179401 0.002378616 0.004029175 0.003931756 -0.001736052 -0.003084991 0.002845561 -0.001578243 0.001266169 -0.003852290 0.001797026 -0.003188546 0.003756871 -0.002524948 -0.001585471 -0.000366904 -0.000644052 -0.000232242 0.002023214 -0.000776070 -0.000249668 -0.003472844 -0.000657824 0.003554233 0.000287106 -0.004352880 -0.000052904 -0.002872719 0.005274500 0.002379771 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.397265967129 -458.397266484362 -0.000000517233 -458.397266486051 -0.000000001689 -458.397266489890 -0.000000003839 -458.397266490353 -0.000000000463 -458.397266490350 0.000000000003 -458.397266490 6 4.568385297624e+02 -1.638402850134e+03 4.514236103481e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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) PT4719.800S Tue Jul 18 13:17:54 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.107630 0.447989 0.285789 0.461928 0.490432 0.389370 -0.735473 0.419511 -0.778769 0.296744 0.307982 0.369717 -0.884573 0.318583 -0.800531 0.299056 -0.780122 -1.00000 -19.11088 -19.10797 -19.10394 -19.09996 -19.09985 -19.05678 -1.00411 -0.99587 -0.98816 -0.98547 -0.98060 -0.91073 -0.52209 -0.51883 -0.51442 -0.50794 -0.50319 -0.42685 -0.40370 -0.39735 -0.38679 -0.37086 -0.35894 -0.31444 -0.31105 -0.30837 -0.30456 -0.30294 -0.26955 -0.26630 0.01438 0.05192 0.05658 0.08322 0.10004 0.10485 0.11253 0.12872 0.12996 0.14526 0.15214 0.15712 0.16993 0.17319 0.17838 0.19279 0.19646 0.20421 0.21716 0.22159 0.22850 0.24680 0.24965 0.25327 0.26198 0.28066 0.28743 0.29272 0.30379 0.31678 0.33355 0.33490 0.36293 0.38759 0.45957 0.51106 0.52389 0.53143 0.53774 0.56416 0.58953 0.60499 0.61048 0.62110 0.63229 0.64639 0.93677 0.95160 0.95581 0.96772 0.98053 0.98507 0.99464 1.00569 1.01623 1.02506 1.02763 1.05277 1.08170 1.08665 1.09002 1.12385 1.13588 1.19783 1.24191 1.25825 1.26481 1.28255 1.30950 1.31164 1.32530 1.35610 1.38541 1.39129 1.40636 1.42936 1.45050 1.48229 1.50662 1.51710 1.53075 1.53477 1.56877 1.57937 1.61559 1.62738 1.67553 1.68838 1.73238 1.75198 1.79015 1.80573 1.93181 2.03473 2.05225 2.06431 2.08451 2.09870 2.25502 2.30084 2.37178 2.39515 2.44899 2.47574 2.49849 2.55217 2.56513 2.61305 2.69615 2.69987 2.74989 2.76486 2.77402 2.83825 2.99020 3.06444 3.08690 3.10459 3.10900 3.12468 3.13438 3.14697 3.15217 3.16108 3.16547 3.20683 3.24666 3.26923 3.31318 3.32611 3.33380 3.34174 3.38164 3.67784 3.70417 3.70974 3.72706 3.76793 3.90087 3.90711 3.91894 3.92594 3.93771 3.94960 4.94434 4.95239 4.97142 5.01419 5.03638 5.09795 5.16064 5.33004 5.34228 5.34938 5.40316 5.46833 5.58170 5.65196 5.66631 5.69327 5.72606 5.75430 49.87541 49.88871 49.89683 49.91363 49.93393 50.00096 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.127195 0.436440 0.285219 0.440816 0.457144 0.387229 -0.742410 0.425295 -0.773940 0.302263 0.310640 0.371892 -0.838089 0.323296 -0.784907 0.305591 -0.779283 -1.00000 2.22129751e-01 -5.73505341e-01 3.74414511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5646 -1.4577 0.9517 1.8301 -81.4778 -50.5839 -48.6070 1.3128 -1.3955 -5.5788 -21.2549 9.6390 11.6159 1.3128 -1.3955 -5.5788 -56.9461 -7.6711 -10.7176 36.7313 53.8008 -0.4912 16.9730 -15.0149 20.6121 16.9333 -1443.3668 -567.1513 -205.3665 12.1533 -70.0498 9.2435 -2.0973 -3.9745 -20.1667 -356.6614 -243.0860 -149.1592 -40.8467 10.5664 -3.6664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3972665 5.718E-9 1.676E-5 1.4226528,-2.8983654,1.4757126,-4.8848877,-10.0343795,-8.7297719 C01 [X(H11O6)] -0.1313239 -0.1547456 0.6908285 -0.000011554 0.000007572 -0.000006623 -0.000005787 -0.000001218 -0.000005847 -0.000003336 0.000013838 -0.000011987 0.000006767 0.000024117 -0.000004531 0.000007512 -0.000001715 0.000026429 -0.000005006 0.000010726 -0.000013205 0.000018891 -0.000026096 0.000000707 0.000015090 -0.000000400 0.000031822 0.000014550 0.000038312 0.000006530 -0.000008717 -0.000002399 -0.000009521 0.000006320 -0.000002716 0.000002009 0.000017537 -0.000018058 0.000011734 -0.000003843 0.000028823 -0.000043702 0.000016484 -0.000012858 0.000011411 -0.000024210 -0.000038648 -0.000000204 -0.000029507 0.000003805 0.000002051 -0.000011191 -0.000023085 0.000002926 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.4872,.6632,.3013;1.4562,.9862,1.9061;2.3055,.2155,.0588;.8385,1.4336,-.9318;.3844,-.3845,.5474;-1.2606,1.0478,-1.3797;-1.0178,-3.054,-1.0742;-.7872,-2.3447,-.4359;1.3937,1.184,2.8894;.7777,.5255,3.2309;-1.5973,-2.6223,-1.7129;-1.5997,-.0918,-.4214;-.406,-1.0266,.6832;-.569,-1.0687,1.6326;.3522,1.8839,-1.7005;.3298,2.8211,-1.4746;-2.0107,.486,-1.0936; Gaussian 16 GINC-CIBELES2-189 LAMSABHI Optimization acidity/ CONF54 water EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.4872,.6632,.3013;1.4562,.9862,1.9061;2.3055,.2155,.0588;.8385,1.4336,-.9318;.3844,-.3845,.5474;-1.2606,1.0478,-1.3797;-1.0178,-3.054,-1.0742;-.7872,-2.3447,-.4359;1.3937,1.184,2.8894;.7777,.5255,3.2309;-1.5973,-2.6223,-1.7129;-1.5997,-.0918,-.4214;-.406,-1.0266,.6832;-.569,-1.0687,1.6326;.3522,1.8839,-1.7005;.3298,2.8211,-1.4746;-2.0107,.486,-1.0936; Optimization acidity/ CONF54 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/water/CONF54/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 4 5 6 6 7 7 8 9 12 12 13 15 2 3 4 5 9 15 13 15 17 8 11 13 10 13 17 14 16 1.6373 0.9638 1.5921 1.5409 1.005 1.015 1.0273 1.8448 0.9798 0.9817 0.9644 1.7706 0.9642 1.8759 0.977 0.9642 0.9643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 8 2 13 5 5 5 8 8 12 4 4 6 6 1 1 1 1 1 1 7 9 12 13 13 13 13 13 13 15 15 15 17 3 4 5 4 5 5 11 10 17 8 12 14 12 14 14 6 16 16 12 110.7535 130.9929 87.9397 112.0753 109.3902 99.2715 104.3791 104.5905 165.3497 123.1878 95.7547 106.7086 82.0552 123.6021 119.6023 94.9341 105.3578 112.2928 102.5879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 1 1 15 7 1 1 1 15 7 2 4 5 6 8 2 4 5 6 8 9 15 13 17 13 9 15 13 17 13 14 7 6 5 17 14 7 6 5 17 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.1987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.2231 175.6694 168.5768 178.0227 181.7456 176.935 181.7566 181.3713 179.9258 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 3 4 5 2 2 2 3 3 3 4 4 4 2 2 3 3 5 5 11 11 11 4 16 17 17 17 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 15 15 12 12 12 12 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 17 17 13 13 13 17 10 10 10 8 12 14 8 12 14 8 12 14 6 16 6 16 6 16 5 12 14 12 12 5 8 14 6 -104.5979 105.0487 5.1906 -159.5105 117.9894 -4.3877 -47.9067 -130.4067 107.2162 69.3309 -13.1692 -135.5462 -80.8557 33.1258 127.7099 -118.3085 12.8518 126.8334 -87.9555 3.2902 123.2939 -7.812 -115.225 21.5945 -101.1863 134.5237 -13.1504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00019 0.00033 0.00043 0.00047 0.00093 0.00210 0.00287 0.00325 0.00348 0.00517 0.00731 0.00800 0.00995 0.01237 0.01295 0.01366 0.01453 0.01476 0.01667 0.01682 0.01781 0.01876 0.02336 0.02500 0.02761 0.03176 0.03197 0.03418 0.05682 0.07262 0.09048 0.12637 0.13589 0.33569 0.36218 0.40196 0.45515 0.46844 0.47030 0.52625 0.52847 0.52901 0.52925 0.52949 Angle between quadratic step and forces= 72.77 degrees. 1 2 3 0.00340838 0.00000655 0.00000000 0.00000535 0.00000184 0.00000184 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.09396 1.82129 3.00861 2.91187 1.89909 1.91809 1.94133 3.48616 1.85160 1.85513 1.82247 3.34602 1.82205 3.54499 1.84627 1.82203 1.82227 1.93301 2.28626 1.53484 1.95608 1.90922 1.73261 1.82176 1.82545 2.88590 2.15003 1.67124 1.86242 1.43213 2.15726 2.08745 1.65691 1.83884 1.95988 1.79050 3.11015 3.07567 3.06601 2.94222 3.10708 3.17206 3.08810 3.17225 3.16553 3.14030 -1.82558 1.83345 0.09059 -2.78398 2.05930 -0.07658 -0.83613 -2.27603 1.87128 1.21005 -0.22985 -2.36573 -1.41120 0.57816 2.22896 -2.06487 0.22431 2.21366 -1.53511 0.05742 2.15188 -0.13634 -2.01106 0.37689 -1.76603 2.34788 -0.22952 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 0.00016 0.00001 0.00030 -0.00022 0.00000 -0.00004 0.00005 -0.00087 0.00007 0.00012 0.00003 -0.00050 0.00003 -0.00182 0.00005 0.00003 0.00002 -0.00031 0.00225 -0.00019 -0.00093 -0.00033 -0.00113 -0.00011 -0.00017 -0.00023 0.00135 0.00181 -0.00006 0.00077 -0.00433 0.00403 0.00172 -0.00004 -0.00199 -0.00016 0.00000 -0.00043 -0.00029 -0.00081 -0.00084 0.00022 0.00040 0.00003 -0.00026 -0.00076 -0.00151 -0.00341 -0.00197 0.00687 0.00489 -0.00019 0.00650 0.00452 -0.00056 0.00470 0.00272 -0.00236 -0.00203 -0.00355 -0.00430 -0.00583 -0.00289 -0.00441 0.00007 0.00232 0.00664 0.00278 0.00248 0.00137 0.00016 0.00389 -0.00371 0.00016 0.00001 0.00030 -0.00022 0.00000 -0.00004 0.00005 -0.00087 0.00007 0.00012 0.00003 -0.00050 0.00003 -0.00182 0.00005 0.00003 0.00002 -0.00031 0.00225 -0.00019 -0.00093 -0.00033 -0.00113 -0.00011 -0.00017 -0.00023 0.00135 0.00181 -0.00007 0.00077 -0.00433 0.00403 0.00171 -0.00004 -0.00199 -0.00016 0.00000 -0.00043 -0.00029 -0.00081 -0.00084 0.00022 0.00040 0.00003 -0.00026 -0.00076 -0.00151 -0.00341 -0.00197 0.00687 0.00490 -0.00019 0.00650 0.00452 -0.00056 0.00470 0.00272 -0.00237 -0.00203 -0.00355 -0.00430 -0.00583 -0.00289 -0.00442 0.00007 0.00232 0.00663 0.00278 0.00248 0.00136 0.00016 0.00390 -0.00371 3.09412 1.82130 3.00891 2.91165 1.89909 1.91805 1.94138 3.48529 1.85167 1.85525 1.82251 3.34552 1.82209 3.54317 1.84632 1.82206 1.82229 1.93270 2.28851 1.53465 1.95515 1.90889 1.73148 1.82165 1.82528 2.88566 2.15138 1.67304 1.86234 1.43290 2.15293 2.09148 1.65863 1.83880 1.95789 1.79034 3.11016 3.07524 3.06572 2.94141 3.10624 3.17228 3.08849 3.17228 3.16526 3.13954 -1.82709 1.83003 0.08863 -2.77711 2.06420 -0.07677 -0.82963 -2.27150 1.87071 1.21475 -0.22713 -2.36809 -1.41323 0.57460 2.22466 -2.07070 0.22142 2.20925 -1.53504 0.05974 2.15852 -0.13357 -2.00858 0.37826 -1.76587 2.35178 -0.23323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.011199 0.003408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.104149e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 271.7493670425 17 17 17 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) -0.0128356931 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.637253 0.000000 0.963785 2.174344 0.000000 1.592089 2.938554 2.148717 0.000000 1.540895 2.207612 2.071073 2.387384 0.000000 3.244035 4.263908 3.934294 2.180738 2.910495 0.000000 4.688763 5.596967 4.797643 4.858467 3.423756 4.120323 0.000000 3.842335 4.648929 4.045210 4.142957 2.486342 3.552985 0.981694 0.000000 2.641624 1.004955 3.127569 3.869353 2.993924 5.028788 6.283762 5.316503 0.000000 3.017418 1.558133 3.534463 4.261009 2.860726 5.068026 5.879644 4.912444 0.964189 0.000000 4.936161 5.953353 5.140399 4.795191 3.747538 3.700582 0.964411 1.537544 6.679443 6.323791 0.000000 3.259011 3.989726 3.946578 2.920967 2.227315 1.527039 3.088627 2.395006 4.642139 4.401429 2.841075 0.000000 2.566151 3.002394 3.047047 3.195190 1.027306 3.047761 2.751958 1.770640 3.604509 3.209460 3.115608 1.875927 0.000000 2.999894 2.898047 3.519699 3.849435 1.598293 3.745851 3.386668 2.440168 3.241296 2.628588 3.829283 2.497134 0.964177 0.000000 2.604914 3.877159 3.113509 1.015008 3.193733 1.844796 5.162587 4.558347 4.758381 5.132795 4.909897 3.057708 3.837711 4.547092 0.000000 3.024862 4.008052 3.611609 1.574349 3.790392 2.383864 6.040941 5.386239 4.780841 5.254721 5.779382 3.649212 4.472337 5.058890 0.964304 0.000000 3.769879 4.611650 4.475517 3.006964 3.030991 0.979825 3.676700 3.153163 5.285909 5.145650 3.196322 0.977002 2.831966 3.453623 2.811735 3.327957 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.38,.1095,-.9207;2.4677,-.7602,-.0599;1.4151,-.1276,-1.8542;.8047,1.5771,-.6974;.2673,-.7012,-.2285;-.8366,1.8201,.7177;-3.0646,-1.3608,-.6589;-2.1401,-1.314,-.3321;3.1102,-1.2888,.5037;2.5586,-1.9348,.9599;-3.4759,-.5526,-.3306;-1.1858,.3761,1.0711;-.4858,-1.1762,.2839;-.0656,-1.8436,.8386;.3827,2.4789,-.4999;1.0767,2.9987,-.0779;-1.4333,1.2953,1.291; 1.7244282 1.0662539 0.7909100 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= 198 RedAO= T EigKep= 6.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.397266490353 -458.397266490 1 4.568385324145e+02 -1.638402865908e+03 4.514236234708e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5179 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343750. 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= 19701 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 2.94D+01 1.88D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 1.27D+00 1.74D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.97D-02 2.11D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 7.13D-05 9.44D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.59D-07 4.38D-05. 35 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.83D-10 1.68D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.41D-13 5.23D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 294 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.359 -1.121 72.693 -0.641 -2.737 67.059 64.728 -1.015 66.783 -0.397 -2.498 61.217 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1159.300S Tue Jul 18 13:20:20 2023 -19.11088 -19.10797 -19.10394 -19.09997 -19.09985 -19.05678 -1.00411 -0.99587 -0.98816 -0.98547 -0.98060 -0.91073 -0.52209 -0.51883 -0.51442 -0.50794 -0.50319 -0.42685 -0.40370 -0.39735 -0.38679 -0.37086 -0.35894 -0.31444 -0.31105 -0.30837 -0.30456 -0.30294 -0.26955 -0.26630 0.01438 0.05192 0.05658 0.08322 0.10004 0.10485 0.11253 0.12872 0.12996 0.14526 0.15214 0.15712 0.16993 0.17319 0.17838 0.19279 0.19646 0.20421 0.21716 0.22159 0.22850 0.24680 0.24965 0.25327 0.26198 0.28066 0.28743 0.29272 0.30379 0.31678 0.33355 0.33490 0.36293 0.38759 0.45957 0.51106 0.52389 0.53143 0.53774 0.56416 0.58953 0.60499 0.61048 0.62110 0.63229 0.64639 0.93677 0.95160 0.95581 0.96772 0.98053 0.98507 0.99464 1.00569 1.01623 1.02506 1.02763 1.05277 1.08170 1.08665 1.09002 1.12385 1.13588 1.19783 1.24191 1.25825 1.26481 1.28255 1.30950 1.31164 1.32530 1.35610 1.38541 1.39129 1.40636 1.42936 1.45050 1.48229 1.50662 1.51710 1.53075 1.53477 1.56877 1.57937 1.61559 1.62738 1.67553 1.68838 1.73238 1.75198 1.79015 1.80573 1.93181 2.03472 2.05225 2.06431 2.08451 2.09870 2.25502 2.30084 2.37178 2.39515 2.44899 2.47574 2.49849 2.55217 2.56513 2.61304 2.69615 2.69987 2.74989 2.76486 2.77402 2.83825 2.99020 3.06444 3.08690 3.10459 3.10900 3.12468 3.13438 3.14697 3.15217 3.16108 3.16547 3.20683 3.24666 3.26923 3.31318 3.32611 3.33380 3.34174 3.38164 3.67784 3.70417 3.70974 3.72706 3.76793 3.90087 3.90711 3.91894 3.92594 3.93771 3.94960 4.94434 4.95239 4.97142 5.01419 5.03638 5.09795 5.16064 5.33004 5.34228 5.34938 5.40316 5.46833 5.58170 5.65196 5.66631 5.69327 5.72606 5.75430 49.87541 49.88871 49.89683 49.91363 49.93393 50.00096 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.127195 0.436440 0.285219 0.440816 0.457144 0.387229 -0.742410 0.425295 -0.773940 0.302263 0.310640 0.371892 -0.838089 0.323296 -0.784907 0.305591 -0.779283 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.841976 -0.006476 -0.035237 -0.057650 -0.038500 -0.020162 -1.00000 2.22129769e-01 -5.73505337e-01 3.74414498e-01 7.13587043e+01 -1.12071296e+00 7.26931013e+01 -6.41404920e-01 -2.73664882e+00 6.70587461e+01 -7.9982 -4.4106 -0.0004 0.0005 0.0011 9.3742 15.6117 18.7403 37.6927 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4337 17.4430 37.3834 38.5774 60.9465 84.1167 94.4952 101.6540 170.9741 187.6546 207.0745 215.2902 228.4798 238.4558 293.0059 316.3733 384.4461 391.4482 451.3099 503.3143 521.2568 551.1271 570.1108 604.0064 648.4319 690.1419 901.4247 1004.1094 1071.2655 1603.2513 1617.3052 1623.8032 1640.3219 1664.3362 2516.5065 2771.2280 2986.1084 3450.6593 3494.6011 3563.2494 3828.7361 3833.5256 3833.7985 3835.3384 3836.6415 6.4031 6.7938 6.5675 5.7358 4.9197 5.1275 1.1285 1.1539 2.8321 4.6610 1.8886 2.4390 2.8504 1.5683 4.5967 4.6219 1.0939 1.0790 1.0990 1.0191 1.0598 1.0580 1.1028 1.0449 1.0601 1.0580 1.0438 1.0383 1.0393 1.0711 1.0705 1.0672 1.0654 1.0729 1.0881 1.0788 1.0722 1.0642 1.0595 1.0721 1.0667 1.0655 1.0656 1.0666 1.0663 0.0007 0.0012 0.0054 0.0050 0.0108 0.0214 0.0059 0.0070 0.0488 0.0967 0.0477 0.0666 0.0877 0.0525 0.2325 0.2726 0.0953 0.0974 0.1319 0.1521 0.1697 0.1893 0.2112 0.2246 0.2626 0.2969 0.4997 0.6168 0.7027 1.6221 1.6498 1.6579 1.6889 1.7511 4.0601 4.8811 5.6329 7.4657 7.6231 8.0201 9.2131 9.2255 9.2276 9.2436 9.2473 0.9720 0.9262 2.5482 6.3475 8.4020 15.5690 225.7999 202.5264 27.3947 40.8643 140.2873 50.4731 82.0449 158.8611 118.3529 108.2113 224.5306 118.0152 240.8460 29.2185 74.0669 80.4118 10.4868 44.8582 440.0397 344.2660 215.9600 254.5367 262.5788 102.9743 100.0839 260.0015 21.9948 150.4115 2909.9485 3085.2504 1474.8020 884.8922 815.2855 828.1447 26.8278 102.8281 63.8840 153.6263 50.2082 -0.02 0.03 0.10 0.01 -0.15 -0.10 -0.15 0.01 0.10 -0.03 0.04 0.06 -0.00 0.10 0.22 -0.12 0.13 -0.02 0.19 -0.15 -0.13 0.13 -0.04 0.01 0.03 -0.25 -0.23 0.05 -0.31 -0.29 0.09 -0.12 -0.33 -0.11 0.16 0.10 0.00 0.15 0.27 0.01 0.15 0.27 -0.04 0.04 0.01 -0.06 0.06 0.01 -0.15 0.18 -0.02 -0.07 -0.09 -0.01 0.00 0.01 0.01 -0.12 -0.16 0.01 -0.17 -0.12 -0.11 -0.01 -0.09 0.11 -0.01 -0.08 0.08 0.15 0.29 -0.23 0.10 0.13 -0.08 0.04 0.07 0.02 0.08 0.12 0.12 0.19 0.28 -0.16 0.09 -0.07 0.25 0.01 -0.06 0.17 0.01 -0.18 0.02 -0.24 -0.14 -0.17 -0.23 -0.01 -0.33 0.11 -0.06 0.23 0.12 0.01 0.12 0.17 -0.04 0.01 0.13 0.04 0.12 -0.02 -0.04 0.07 0.10 -0.04 0.06 -0.24 -0.08 -0.15 -0.04 0.30 0.17 -0.01 0.13 0.09 0.22 -0.07 -0.07 0.27 -0.18 -0.16 0.14 0.38 0.19 -0.16 -0.09 -0.12 0.08 -0.07 -0.01 0.06 -0.03 0.05 -0.11 -0.07 -0.00 -0.20 0.00 0.06 -0.28 -0.10 -0.22 -0.15 -0.19 -0.03 0.07 0.08 -0.07 -0.20 -0.20 -0.02 0.06 -0.12 0.06 -0.13 -0.10 0.07 0.03 0.01 0.01 -0.07 0.00 -0.10 -0.10 -0.01 -0.02 0.24 0.25 -0.10 0.41 0.21 0.05 -0.06 0.05 -0.20 -0.11 0.04 -0.00 -0.15 -0.03 0.11 -0.18 -0.04 0.13 0.20 -0.07 0.14 0.27 -0.25 0.25 -0.07 0.06 -0.05 0.11 0.00 0.20 0.16 -0.03 0.09 0.19 0.03 0.19 0.00 -0.00 0.03 -0.04 0.07 -0.00 0.03 0.06 0.06 -0.19 -0.09 -0.06 -0.18 0.03 -0.10 0.24 -0.04 -0.00 0.33 -0.23 -0.15 -0.33 -0.24 0.11 -0.01 0.06 0.01 -0.16 0.09 -0.14 -0.27 0.05 -0.10 -0.09 -0.02 -0.11 -0.12 0.15 -0.27 0.09 0.06 0.13 0.17 -0.09 -0.23 0.07 -0.05 -0.08 0.09 -0.11 -0.22 0.01 -0.16 -0.03 0.05 0.13 -0.13 -0.13 0.03 0.13 0.03 -0.00 0.01 0.04 0.11 -0.04 0.01 -0.01 0.04 -0.10 0.28 0.32 -0.15 -0.23 0.35 -0.17 0.07 0.12 0.03 0.26 -0.06 -0.03 0.12 -0.19 -0.05 -0.22 0.10 -0.04 -0.19 0.04 -0.17 0.07 0.13 -0.03 0.00 0.02 -0.01 0.00 0.00 -0.03 -0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.00 -0.03 0.03 0.03 -0.05 0.02 -0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.23 -0.46 0.85 0.00 0.00 -0.01 0.00 -0.02 0.02 0.01 -0.04 0.00 0.02 0.02 -0.01 0.02 0.00 0.02 -0.00 0.00 -0.03 -0.00 0.02 0.04 0.01 -0.02 -0.01 -0.01 0.02 0.03 0.00 0.02 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.03 -0.05 -0.06 -0.11 0.63 0.76 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.02 -0.00 -0.01 -0.04 -0.03 -0.00 0.03 -0.01 -0.01 0.03 -0.00 0.01 -0.01 -0.01 -0.02 0.01 0.03 -0.01 0.02 0.01 0.04 0.08 0.02 -0.02 -0.07 0.04 -0.04 -0.10 -0.05 0.08 0.09 -0.10 0.09 -0.01 0.04 0.12 -0.03 -0.03 -0.00 0.01 -0.01 0.01 -0.02 -0.03 0.15 0.03 0.01 -0.12 0.19 0.16 -0.01 -0.16 -0.10 -0.04 -0.58 -0.59 -0.06 -0.07 0.06 -0.09 -0.07 0.10 0.01 0.25 -0.00 -0.17 -0.13 0.04 0.01 -0.11 0.09 -0.14 -0.15 0.04 -0.05 0.11 -0.03 -0.02 0.12 -0.18 -0.17 -0.00 0.12 0.23 0.01 0.11 0.29 0.05 -0.01 0.07 -0.05 0.06 0.14 -0.10 0.07 0.28 0.06 0.04 -0.00 -0.07 -0.01 -0.11 0.14 -0.16 -0.23 -0.23 -0.51 0.07 0.15 -0.09 0.11 0.05 -0.03 -0.10 -0.11 0.07 -0.07 -0.04 0.01 0.01 -0.04 0.03 -0.07 -0.04 0.01 -0.08 -0.02 0.05 0.01 0.02 -0.06 0.10 0.10 0.00 0.08 0.01 0.02 0.08 -0.04 0.05 0.02 -0.02 0.02 0.04 0.00 0.07 0.10 0.01 0.06 0.01 0.06 -0.24 -0.04 -0.00 -0.11 0.00 0.63 0.63 -0.09 -0.04 0.10 -0.03 0.04 -0.11 0.08 0.04 -0.06 -0.03 0.00 0.01 0.01 -0.01 0.03 -0.05 0.01 0.01 -0.06 -0.03 0.02 -0.01 0.09 0.00 0.10 -0.11 -0.27 0.00 -0.00 0.01 0.01 0.09 -0.02 0.01 -0.01 0.01 0.03 -0.03 -0.01 -0.05 -0.01 -0.02 0.20 -0.09 -0.00 -0.03 0.16 0.06 -0.11 -0.28 -0.40 -0.09 -0.05 0.05 -0.28 -0.24 0.59 0.16 -0.06 -0.15 -0.05 -0.04 -0.15 0.15 -0.16 0.07 -0.10 -0.10 -0.14 -0.13 0.17 -0.07 0.05 -0.04 -0.05 -0.13 0.07 -0.08 -0.08 -0.01 -0.04 -0.10 -0.03 0.00 0.12 -0.10 0.11 0.12 -0.11 0.10 -0.08 -0.01 -0.03 -0.01 0.07 0.05 0.09 -0.07 0.00 0.17 0.08 0.12 -0.06 0.17 -0.02 -0.23 -0.19 0.71 -0.01 0.07 0.05 0.04 0.02 0.07 -0.07 0.08 -0.03 0.12 0.02 0.07 0.03 -0.08 -0.03 -0.02 -0.00 0.01 -0.13 -0.05 -0.11 0.04 0.00 0.01 0.04 -0.03 0.02 -0.05 0.04 -0.05 -0.06 0.07 -0.03 0.06 0.01 0.02 -0.09 -0.01 0.03 -0.04 -0.02 -0.04 -0.03 0.25 0.27 0.05 -0.04 -0.10 -0.21 -0.38 0.74 -0.01 0.00 0.06 -0.25 0.28 -0.00 0.14 -0.05 0.18 -0.34 0.45 -0.05 0.03 -0.34 -0.09 0.00 0.18 -0.05 0.02 -0.08 0.01 -0.03 -0.00 -0.01 -0.04 0.01 -0.00 0.10 -0.09 0.09 0.08 -0.08 0.07 -0.04 -0.01 -0.02 -0.08 -0.03 0.07 0.08 0.04 -0.03 0.22 0.12 -0.03 0.11 -0.21 -0.07 0.18 -0.30 -0.07 -0.03 -0.01 0.03 -0.12 -0.19 0.20 -0.16 0.04 -0.02 -0.14 -0.31 0.23 -0.06 -0.04 0.09 0.35 0.22 -0.14 -0.08 0.14 0.03 -0.10 -0.01 -0.04 -0.12 0.15 -0.02 -0.08 0.06 -0.07 -0.01 0.03 -0.03 -0.25 -0.05 -0.11 0.14 0.09 -0.02 0.32 0.09 -0.10 0.38 0.07 -0.18 -0.00 -0.02 0.00 0.00 -0.06 0.04 -0.01 0.05 0.01 -0.02 -0.01 0.01 -0.02 0.01 0.03 0.24 0.06 -0.00 0.00 0.00 0.00 -0.03 0.02 -0.07 0.01 0.01 0.01 -0.05 -0.01 -0.02 0.08 -0.56 -0.31 -0.00 -0.00 -0.00 0.02 -0.01 0.01 0.61 0.20 0.29 -0.02 0.00 -0.03 0.01 0.03 0.02 0.10 0.03 -0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.06 -0.02 -0.01 -0.05 0.04 0.10 0.88 0.25 -0.04 -0.01 -0.00 -0.02 -0.07 -0.10 -0.17 -0.02 0.03 0.02 0.01 0.00 0.00 -0.04 0.14 0.13 0.00 -0.01 -0.01 0.05 -0.02 0.03 -0.18 -0.06 -0.08 0.06 0.01 0.01 0.00 0.00 0.02 0.07 0.03 -0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.01 -0.07 0.01 0.09 -0.07 -0.17 -0.24 0.80 -0.22 0.14 -0.01 0.25 -0.03 -0.05 -0.09 -0.09 0.06 -0.04 0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.00 0.01 0.01 -0.09 0.05 -0.04 -0.01 -0.00 -0.00 0.09 0.03 -0.01 0.00 0.00 0.01 0.04 0.02 0.00 0.01 -0.00 -0.02 -0.18 0.20 0.04 0.00 -0.00 0.00 0.00 0.01 0.01 0.21 0.15 -0.06 0.01 0.03 -0.00 -0.25 -0.11 -0.04 0.11 -0.14 0.04 -0.22 0.41 0.17 -0.00 -0.00 0.00 0.03 0.02 -0.08 0.01 -0.01 0.01 -0.28 0.12 -0.15 0.03 0.01 0.02 0.39 0.16 -0.28 0.00 -0.00 0.01 -0.22 -0.12 0.04 -0.01 0.00 -0.00 0.21 -0.29 -0.01 -0.00 -0.01 0.00 0.03 0.02 -0.01 -0.40 -0.30 0.11 -0.10 0.07 -0.02 -0.07 -0.05 0.02 -0.05 -0.00 -0.02 -0.20 0.26 0.04 0.00 0.00 -0.00 -0.01 -0.02 0.03 -0.03 0.02 -0.01 0.54 -0.24 0.30 0.01 0.00 0.00 0.35 0.10 -0.07 -0.01 -0.01 0.00 0.05 -0.00 -0.03 0.00 -0.01 -0.00 0.06 -0.08 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.10 0.11 0.01 0.03 -0.27 0.06 0.22 0.06 0.05 -0.09 0.08 -0.04 -0.36 0.09 -0.29 0.00 0.00 -0.01 -0.03 -0.08 0.09 0.01 -0.01 0.00 -0.15 0.06 -0.08 0.02 0.01 0.01 0.52 0.05 0.38 -0.03 -0.01 -0.01 0.15 0.10 -0.01 0.02 -0.03 0.01 -0.18 0.27 -0.03 -0.01 -0.00 -0.00 0.04 -0.02 0.03 0.06 0.01 -0.06 -0.09 0.14 -0.02 -0.33 -0.08 -0.12 -0.23 0.18 -0.13 0.12 -0.12 -0.01 0.01 0.01 -0.01 -0.08 -0.14 0.26 0.00 0.00 0.00 -0.08 0.04 -0.04 -0.01 -0.00 -0.01 0.10 -0.05 0.33 -0.03 -0.01 -0.00 0.40 0.16 -0.13 -0.02 0.04 0.00 0.34 -0.37 -0.09 -0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.04 -0.05 -0.01 0.03 0.16 -0.04 -0.14 -0.03 -0.05 0.21 -0.16 0.10 -0.07 -0.24 -0.31 -0.01 -0.01 0.01 0.11 0.17 -0.36 -0.01 0.00 -0.00 0.07 -0.03 0.04 0.03 0.01 0.02 0.10 -0.09 0.51 0.03 0.01 -0.02 -0.36 -0.02 0.24 -0.01 0.02 0.01 0.18 -0.13 -0.11 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.10 0.03 0.01 0.02 -0.02 0.01 0.55 0.03 0.60 -0.00 -0.00 0.00 0.04 0.06 -0.13 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.37 0.02 0.33 -0.00 -0.00 -0.01 -0.04 0.03 0.06 -0.00 -0.01 -0.02 -0.16 0.06 0.14 -0.04 0.00 -0.03 -0.01 0.01 -0.00 -0.02 -0.02 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 0.22 -0.17 0.06 0.06 -0.06 0.01 0.00 0.01 -0.03 -0.22 -0.43 0.68 -0.00 0.00 -0.00 0.03 -0.01 0.02 0.05 0.02 0.02 0.03 -0.02 0.11 0.03 0.03 -0.03 -0.40 -0.14 0.09 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.02 -0.02 -0.02 -0.13 0.62 0.73 -0.17 0.11 -0.06 -0.03 -0.04 0.10 -0.00 -0.03 -0.03 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.03 0.03 -0.02 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 0.01 -0.05 -0.06 0.07 -0.19 0.04 -0.29 -0.32 0.86 -0.01 -0.07 -0.06 0.03 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.03 0.06 -0.00 0.00 0.00 0.02 0.01 -0.01 0.01 0.02 -0.03 -0.00 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.02 -0.00 0.02 0.03 0.16 0.12 -0.05 -0.03 -0.03 0.10 0.08 0.65 0.71 -0.02 0.05 0.02 0.00 -0.00 -0.00 -0.01 -0.02 0.03 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 -0.02 -0.02 -0.04 -0.03 -0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.22 0.15 -0.10 0.01 0.02 -0.00 -0.13 -0.05 -0.07 0.41 -0.35 0.31 0.02 -0.03 -0.01 0.02 0.03 0.02 0.07 -0.37 -0.17 -0.02 -0.00 -0.00 0.17 -0.08 0.10 -0.30 -0.09 -0.15 0.02 0.01 -0.02 -0.04 0.01 -0.01 0.35 0.12 -0.15 0.01 -0.00 0.00 -0.07 0.09 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.20 0.14 -0.09 0.01 0.01 -0.00 -0.22 -0.09 -0.11 0.19 -0.18 0.15 0.01 -0.01 -0.01 -0.02 -0.04 -0.03 -0.13 0.55 0.27 -0.02 -0.00 -0.00 0.15 -0.07 0.09 0.45 0.13 0.22 0.00 0.01 -0.01 -0.02 0.00 -0.00 0.18 0.06 -0.08 0.02 -0.00 0.00 -0.11 0.14 0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.17 0.13 -0.08 0.01 -0.02 0.00 0.64 0.24 0.32 0.12 -0.10 0.07 0.05 -0.11 -0.05 -0.00 -0.01 -0.01 -0.03 0.10 0.05 -0.02 -0.00 -0.00 0.13 -0.06 0.07 0.08 0.02 0.04 0.09 0.04 -0.09 -0.01 0.00 -0.00 0.10 0.03 -0.04 -0.05 0.01 -0.01 0.31 -0.39 -0.05 -0.01 0.00 0.01 0.00 -0.00 0.00 0.52 0.37 -0.24 -0.00 -0.02 0.01 -0.06 -0.02 -0.03 -0.27 0.24 -0.22 -0.05 0.10 0.05 0.00 0.01 0.00 0.03 -0.09 -0.05 -0.05 -0.01 -0.00 0.38 -0.18 0.22 -0.07 -0.02 -0.03 -0.08 -0.04 0.08 0.03 -0.01 0.01 -0.23 -0.08 0.10 0.01 -0.00 0.00 -0.03 0.04 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.04 -0.03 0.02 -0.00 0.00 -0.00 0.14 0.06 0.02 0.09 -0.11 0.05 -0.28 0.58 0.26 -0.00 -0.00 -0.00 -0.01 0.03 0.02 0.00 0.00 0.00 -0.03 0.01 -0.02 0.02 0.01 0.01 -0.46 -0.22 0.44 -0.01 0.01 -0.00 0.07 0.04 -0.02 -0.01 -0.00 -0.00 0.05 -0.07 0.00 0.04 -0.02 -0.04 0.01 0.01 -0.00 0.05 -0.06 0.06 0.01 0.01 -0.01 -0.09 0.17 0.04 0.72 0.43 -0.49 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.04 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.00 -0.05 -0.03 0.03 0.01 -0.03 0.03 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.17 0.16 -0.16 -0.01 0.02 0.00 -0.39 0.84 0.19 -0.12 -0.08 0.08 -0.02 -0.03 0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.01 -0.01 0.03 -0.06 -0.01 -0.02 -0.04 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.59 -0.52 0.54 0.01 -0.00 0.01 -0.10 0.23 0.06 -0.11 -0.07 0.07 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.04 0.03 -0.03 0.01 0.04 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 0.03 -0.01 -0.02 0.01 -0.06 -0.01 -0.02 0.93 0.03 0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.07 0.02 -0.03 0.15 0.03 0.00 0.00 -0.00 0.02 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.01 -0.00 -0.00 0.00 0.57 0.56 -0.55 -0.00 -0.00 -0.00 0.05 0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.20 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 0.01 -0.04 -0.02 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.03 0.02 -0.02 0.12 0.08 -0.12 0.01 0.00 0.00 -0.14 -0.01 -0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.22 0.92 0.20 -0.00 -0.00 0.00 -0.02 0.02 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.06 -0.01 0.00 -0.02 -0.06 -0.00 0.00 -0.00 -0.04 0.24 0.96 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.03 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.02 -0.00 -0.00 -0.00 0.03 0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.03 -0.03 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.15 0.19 -0.13 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.04 -0.03 -0.03 0.68 0.53 0.42 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.01 -0.00 0.01 0.06 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 0.03 0.53 0.65 -0.46 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.19 -0.15 -0.12 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.05 -0.02 -0.06 -0.02 -0.03 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.40 0.74 0.30 0.00 -0.00 -0.00 0.01 -0.02 0.02 -0.18 0.30 -0.25 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.03 0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 0.01 0.04 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.19 -0.36 -0.14 0.01 -0.02 -0.01 0.02 -0.04 0.03 -0.38 0.63 -0.52 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 107.05556 1046.57370 1692.59980 2281.85418 0.99999 9.4E-4 -0.00312 -9.8E-4 0.99993 -0.01182 0.00311 0.01182 0.99993 asymmetric 1 0.08276 0.05117 0.03796 1.72443 1.06625 0.79091 339124.3 19.33 25.10 53.79 55.50 87.69 121.03 135.96 146.26 245.99 269.99 297.93 309.75 328.73 343.08 421.57 455.19 553.13 563.21 649.33 724.16 749.97 792.95 820.26 869.03 932.95 992.96 1296.95 1444.69 1541.31 2306.72 2326.94 2336.29 2360.06 2394.61 3620.69 3987.18 4296.34 4964.73 5027.95 5126.72 5508.70 5515.59 5515.98 5518.20 5520.07 0.129166 0.144960 0.145904 0.083293 -458.268101 -458.252306 -458.251362 -458.313974 90.964 49.269 131.777 0.000 0.000 0.000 0.889 2.981 39.921 0.889 2.981 29.781 89.186 43.307 62.074 1 0.593 1.987 7.425 2 0.593 1.986 6.906 3 0.594 1.982 5.393 4 0.594 1.981 5.331 5 0.597 1.973 4.426 6 0.601 1.960 3.792 7 0.603 1.953 3.565 8 0.604 1.948 3.422 9 0.626 1.878 2.425 10 0.632 1.857 2.251 11 0.641 1.830 2.069 12 0.645 1.818 1.998 13 0.651 1.798 1.891 14 0.656 1.782 1.814 15 0.688 1.687 1.457 16 0.703 1.642 1.329 17 0.753 1.503 1.022 18 0.759 1.488 0.995 19 0.810 1.358 0.792 20 0.859 1.243 0.650 21 0.876 1.203 0.607 22 0.906 1.137 0.542 23 0.926 1.096 0.504 24 0.962 1.023 0.443 0.487567e-38 -38.311965 -88.216560 0.125907e+22 21.100052 48.584664 0.155602e-51 -51.807985 -119.292293 1 0.154231e+02 1.188170 2.735863 2 0.118766e+02 1.074692 2.474571 3 0.553572e+01 0.743174 1.711221 4 0.536391e+01 0.729481 1.679693 5 0.338789e+01 0.529929 1.220206 6 0.244670e+01 0.388582 0.894742 7 0.217408e+01 0.337275 0.776605 8 0.201823e+01 0.304971 0.702222 9 0.117832e+01 0.071262 0.164086 10 0.106744e+01 0.028343 0.065263 11 0.960270e+00 -0.017607 -0.040541 12 0.920573e+00 -0.035942 -0.082759 13 0.862609e+00 -0.064186 -0.147794 14 0.822870e+00 -0.084669 -0.194957 15 0.651585e+00 -0.186029 -0.428347 16 0.595461e+00 -0.225147 -0.518419 17 0.468834e+00 -0.328981 -0.757508 18 0.458157e+00 -0.338986 -0.780544 19 0.379572e+00 -0.420706 -0.968711 20 0.325579e+00 -0.487343 -1.122149 21 0.309305e+00 -0.509613 -1.173427 22 0.284440e+00 -0.546010 -1.257234 23 0.269927e+00 -0.568754 -1.309604 24 0.246196e+00 -0.608719 -1.401628 0.401821e+08 7.604032 17.508931 1 0.159312e+02 1.202247 2.768277 2 0.123871e+02 1.092971 2.516658 3 0.605825e+01 0.782347 1.801421 4 0.588716e+01 0.769906 1.772774 5 0.392458e+01 0.593793 1.367260 6 0.299727e+01 0.476726 1.097702 7 0.273083e+01 0.436295 1.004607 8 0.257925e+01 0.411493 0.947497 9 0.178001e+01 0.250423 0.576620 10 0.167874e+01 0.224983 0.518043 11 0.158264e+01 0.199383 0.459097 12 0.154759e+01 0.189657 0.436702 13 0.149704e+01 0.175234 0.403492 14 0.146287e+01 0.165205 0.380399 15 0.132132e+01 0.121007 0.278630 16 0.127754e+01 0.106376 0.244939 17 0.118542e+01 0.073873 0.170100 18 0.117816e+01 0.071206 0.163958 19 0.112775e+01 0.052214 0.120228 20 0.109666e+01 0.040072 0.092268 21 0.108794e+01 0.036604 0.084283 22 0.107524e+01 0.031507 0.072548 23 0.106821e+01 0.028656 0.065983 24 0.105733e+01 0.024209 0.055743 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.719700e+06 5.857152 13.486590 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5646 -1.4577 0.9517 1.8301 -81.4778 -50.5839 -48.6070 1.3128 -1.3955 -5.5788 -21.2549 9.6390 11.6159 1.3128 -1.3955 -5.5788 -56.9461 -7.6711 -10.7176 36.7313 53.8008 -0.4912 16.9730 -15.0149 20.6121 16.9333 -1443.3668 -567.1512 -205.3665 12.1533 -70.0498 9.2435 -2.0973 -3.9745 -20.1667 -356.6614 -243.0860 -149.1592 -40.8467 10.5664 -3.6664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3972665 1.193E-9 1.676E-5 0.1291656 0.1449601 -458.2523064 -458.2513622 -458.3139738 1.422653,-2.8983655,1.4757125,-4.8848876,-10.03438,-8.7297721 C01 [X(H11O6)] -0.1313238 -0.1547456 0.6908285 -1.2634894 -0.2780301 -0.1208857 -0.2921976 -1.3538048 0.1744281 -0.1266448 0.1876081 -1.7077548 0.3811213 -0.0523268 -0.1241514 -0.0406881 0.3807368 0.1498564 -0.0582118 0.170454 1.4072192 0.1800366 0.1021459 0.0511555 0.117951 0.311664 -0.0209898 0.0567573 -0.0138524 0.326802 0.634418 -0.2754193 0.3878851 -0.274621 0.6547817 -0.5090806 0.3635537 -0.4619288 0.9929215 1.151105 0.6461096 -0.168628 0.6152691 0.919646 -0.1601754 -0.2104713 -0.2070091 0.3512003 0.6851266 0.2031721 -0.0948931 0.2676875 0.5736959 -0.0375494 -0.1393185 -0.0547335 0.4335315 -0.8805916 -0.1577258 0.0198239 -0.1682141 -0.8376184 -0.175665 0.0083659 -0.1746499 -0.9783647 0.4505475 0.1582548 0.1046082 0.1388503 0.6423429 0.2644796 0.105174 0.3217094 0.6741125 -0.8346232 0.1600073 0.0541264 0.1614365 -0.7699254 -0.0809737 0.0327379 -0.0541032 -1.4409804 0.3559338 -0.1025954 0.0326835 -0.1167929 0.310155 0.0169979 -0.0120414 -0.0374088 0.3692845 0.3930119 0.0483688 -0.0647604 0.0836292 0.3069646 0.0579914 -0.0505301 0.003699 0.3832486 0.462267 -0.1066611 0.1043277 -0.1593299 0.5486364 -0.146484 0.1648216 -0.1427687 0.6072353 -1.3512499 -0.303066 -0.0002951 -0.29767 -1.3440831 0.0955552 -0.0140479 0.0832443 -0.857975 0.3829417 -0.0386609 -0.0492009 -0.038937 0.3831595 -0.0549986 0.0062475 -0.008241 0.2590755 -1.1860574 0.0831666 -0.1298086 0.051817 -0.93951 0.3799456 -0.1213614 0.3997312 -1.1570946 0.400452 -0.0344601 -0.0452826 0.0056158 0.2804172 -0.0280663 -0.0359119 -0.0983356 0.3479129 -0.9609499 -0.0522798 0.0432955 -0.0538058 -1.0672584 0.0747285 0.0308811 0.0865851 -1.0103744 68.6569252|2.6128989|69.0977636|0.9085866|-1.8544405|73.3558628 -0.000011554 0.000007567 -0.000006621 -0.000005783 -0.000001222 -0.000005878 -0.000003340 0.000013842 -0.000011986 0.000006775 0.000024108 -0.000004518 0.000007524 -0.000001703 0.000026424 -0.000005002 0.000010730 -0.000013206 0.000018891 -0.000026100 0.000000702 0.000015094 -0.000000392 0.000031830 0.000014556 0.000038325 0.000006548 -0.000008726 -0.000002409 -0.000009514 0.000006318 -0.000002717 0.000002009 0.000017541 -0.000018066 0.000011739 -0.000003854 0.000028813 -0.000043706 0.000016482 -0.000012858 0.000011416 -0.000024216 -0.000038658 -0.000000219 -0.000029510 0.000003821 0.000002055 -0.000011196 -0.000023081 0.000002925 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.4872,.6632,.3013;1.4562,.9862,1.9061;2.3055,.2155,.0588;.8385,1.4336,-.9318;.3844,-.3845,.5474;-1.2606,1.0478,-1.3797;-1.0178,-3.054,-1.0742;-.7872,-2.3447,-.4359;1.3937,1.184,2.8894;.7777,.5255,3.2309;-1.5973,-2.6223,-1.7129;-1.5997,-.0918,-.4214;-.406,-1.0266,.6832;-.569,-1.0687,1.6326;.3522,1.8839,-1.7005;.3298,2.8211,-1.4746;-2.0107,.486,-1.0936; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.4872,.6632,.3013;1.4562,.9862,1.9061;2.3055,.2155,.0588;.8385,1.4336,-.9318;.3844,-.3845,.5474;-1.2606,1.0478,-1.3797;-1.0178,-3.054,-1.0742;-.7872,-2.3447,-.4359;1.3937,1.184,2.8894;.7777,.5255,3.2309;-1.5973,-2.6223,-1.7129;-1.5997,-.0918,-.4214;-.406,-1.0266,.6832;-.569,-1.0687,1.6326;.3522,1.8839,-1.7005;.3298,2.8211,-1.4746;-2.0107,.486,-1.0936; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF54 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 271.7493670425 17 17 17 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) -0.0128356931 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.637253 0.000000 0.963785 2.174344 0.000000 1.592089 2.938554 2.148717 0.000000 1.540895 2.207612 2.071073 2.387384 0.000000 3.244035 4.263908 3.934294 2.180738 2.910495 0.000000 4.688763 5.596967 4.797643 4.858467 3.423756 4.120323 0.000000 3.842335 4.648929 4.045210 4.142957 2.486342 3.552985 0.981694 0.000000 2.641624 1.004955 3.127569 3.869353 2.993924 5.028788 6.283762 5.316503 0.000000 3.017418 1.558133 3.534463 4.261009 2.860726 5.068026 5.879644 4.912444 0.964189 0.000000 4.936161 5.953353 5.140399 4.795191 3.747538 3.700582 0.964411 1.537544 6.679443 6.323791 0.000000 3.259011 3.989726 3.946578 2.920967 2.227315 1.527039 3.088627 2.395006 4.642139 4.401429 2.841075 0.000000 2.566151 3.002394 3.047047 3.195190 1.027306 3.047761 2.751958 1.770640 3.604509 3.209460 3.115608 1.875927 0.000000 2.999894 2.898047 3.519699 3.849435 1.598293 3.745851 3.386668 2.440168 3.241296 2.628588 3.829283 2.497134 0.964177 0.000000 2.604914 3.877159 3.113509 1.015008 3.193733 1.844796 5.162587 4.558347 4.758381 5.132795 4.909897 3.057708 3.837711 4.547092 0.000000 3.024862 4.008052 3.611609 1.574349 3.790392 2.383864 6.040941 5.386239 4.780841 5.254721 5.779382 3.649212 4.472337 5.058890 0.964304 0.000000 3.769879 4.611650 4.475517 3.006964 3.030991 0.979825 3.676700 3.153163 5.285909 5.145650 3.196322 0.977002 2.831966 3.453623 2.811735 3.327957 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.38,.1095,-.9207;2.4677,-.7602,-.0599;1.4151,-.1276,-1.8542;.8047,1.5771,-.6974;.2673,-.7012,-.2285;-.8366,1.8201,.7177;-3.0646,-1.3608,-.6589;-2.1401,-1.314,-.3321;3.1102,-1.2888,.5037;2.5586,-1.9348,.9599;-3.4759,-.5526,-.3306;-1.1858,.3761,1.0711;-.4858,-1.1762,.2839;-.0656,-1.8436,.8386;.3827,2.4789,-.4999;1.0767,2.9987,-.0779;-1.4333,1.2953,1.291; 1.7244282 1.0662539 0.7909100 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= 198 RedAO= T EigKep= 6.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.397266490353 -458.397266490 1 4.568385284852e+02 -1.638402864488e+03 4.514236259802e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT46.200S Tue Jul 18 13:20:26 2023 -19.11088 -19.10797 -19.10394 -19.09996 -19.09985 -19.05678 -1.00411 -0.99587 -0.98816 -0.98547 -0.98060 -0.91073 -0.52209 -0.51883 -0.51442 -0.50794 -0.50319 -0.42685 -0.40370 -0.39735 -0.38679 -0.37086 -0.35894 -0.31444 -0.31105 -0.30837 -0.30456 -0.30294 -0.26955 -0.26630 0.01438 0.05192 0.05658 0.08322 0.10004 0.10485 0.11253 0.12872 0.12996 0.14526 0.15214 0.15712 0.16993 0.17319 0.17838 0.19279 0.19646 0.20421 0.21716 0.22159 0.22850 0.24680 0.24965 0.25327 0.26198 0.28066 0.28743 0.29272 0.30379 0.31678 0.33355 0.33490 0.36293 0.38759 0.45957 0.51106 0.52389 0.53143 0.53774 0.56416 0.58953 0.60499 0.61048 0.62110 0.63229 0.64639 0.93677 0.95160 0.95581 0.96772 0.98053 0.98507 0.99464 1.00569 1.01623 1.02506 1.02763 1.05277 1.08170 1.08665 1.09002 1.12385 1.13588 1.19783 1.24191 1.25825 1.26481 1.28255 1.30950 1.31164 1.32530 1.35610 1.38541 1.39129 1.40636 1.42936 1.45050 1.48229 1.50662 1.51710 1.53075 1.53477 1.56877 1.57937 1.61559 1.62738 1.67553 1.68838 1.73238 1.75198 1.79015 1.80573 1.93181 2.03473 2.05225 2.06431 2.08451 2.09870 2.25502 2.30084 2.37178 2.39515 2.44899 2.47574 2.49849 2.55217 2.56513 2.61305 2.69615 2.69987 2.74989 2.76486 2.77402 2.83825 2.99020 3.06444 3.08690 3.10459 3.10900 3.12468 3.13438 3.14697 3.15217 3.16108 3.16547 3.20683 3.24666 3.26923 3.31318 3.32611 3.33380 3.34174 3.38164 3.67784 3.70417 3.70974 3.72706 3.76793 3.90087 3.90711 3.91894 3.92594 3.93771 3.94960 4.94434 4.95239 4.97142 5.01419 5.03638 5.09795 5.16064 5.33004 5.34228 5.34938 5.40316 5.46833 5.58170 5.65196 5.66631 5.69327 5.72606 5.75430 49.87541 49.88871 49.89683 49.91363 49.93393 50.00096 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.127195 0.436440 0.285219 0.440816 0.457144 0.387229 -0.742410 0.425295 -0.773940 0.302263 0.310640 0.371892 -0.838089 0.323296 -0.784907 0.305591 -0.779283 -1.00000 0.5646 -1.4577 0.9517 1.8301 -81.4778 -50.5839 -48.6070 1.3128 -1.3955 -5.5788 -21.2549 9.6390 11.6159 1.3128 -1.3955 -5.5788 -56.9461 -7.6711 -10.7176 36.7313 53.8008 -0.4912 16.9730 -15.0149 20.6121 16.9333 -1443.3668 -567.1513 -205.3665 12.1533 -70.0498 9.2435 -2.0973 -3.9745 -20.1667 -356.6614 -243.0860 -149.1592 -40.8467 10.5664 -3.6664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-189 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF54 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3972665 RMSD=1.454e-09 Dipole=-0.1313238,-0.1547457,0.6908285 Quadrupole=1.4226527,-2.8983658,1.4757131,-4.8848874,-10.0343792,-8.7297716 PG=C01 [X(H11O6)] 0 1.4871567045 0.6632042018 0.3013275746 0 1.4561821423 0.9862209071 1.9061010327 0 2.3054600955 0.2154891668 0.0588133525 0 0.8384927892 1.4335906994 -0.9317532616 0 0.384358025 -0.3844695436 0.5474424765 0 -1.2605906952 1.0477916846 -1.3796667158 0 -1.0178103959 -3.0540105075 -1.0741558855 0 -0.7871972856 -2.3446809719 -0.435882346 0 1.3936597887 1.1839763594 2.8894215124 0 0.7776883459 0.5254784059 3.2309180318 0 -1.5973030238 -2.6223465247 -1.7128605446 0 -1.5997232283 -0.0917620851 -0.4214101713 0 -0.4059796622 -1.02656429 0.6832275658 0 -0.5689878862 -1.0686646488 1.6325917333 0 0.3522479222 1.8838919275 -1.7005421923 0 0.3297726817 2.8210772363 -1.4745776216 0 -2.0106820935 0.4860395518 -1.0935641655 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.4872,.6632,.3013;1.4562,.9862,1.9061;2.3055,.2155,.0588;.8385,1.4336,-.9318;.3844,-.3845,.5474;-1.2606,1.0478,-1.3797;-1.0178,-3.054,-1.0742;-.7872,-2.3447,-.4359;1.3937,1.184,2.8894;.7777,.5255,3.2309;-1.5973,-2.6223,-1.7129;-1.5997,-.0918,-.4214;-.406,-1.0266,.6832;-.569,-1.0687,1.6326;.3522,1.8839,-1.7005;.3298,2.8211,-1.4746;-2.0107,.486,-1.0936; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF54 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 271.7493670425 17 17 17 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) -0.0128356931 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.637253 0.000000 0.963785 2.174344 0.000000 1.592089 2.938554 2.148717 0.000000 1.540895 2.207612 2.071073 2.387384 0.000000 3.244035 4.263908 3.934294 2.180738 2.910495 0.000000 4.688763 5.596967 4.797643 4.858467 3.423756 4.120323 0.000000 3.842335 4.648929 4.045210 4.142957 2.486342 3.552985 0.981694 0.000000 2.641624 1.004955 3.127569 3.869353 2.993924 5.028788 6.283762 5.316503 0.000000 3.017418 1.558133 3.534463 4.261009 2.860726 5.068026 5.879644 4.912444 0.964189 0.000000 4.936161 5.953353 5.140399 4.795191 3.747538 3.700582 0.964411 1.537544 6.679443 6.323791 0.000000 3.259011 3.989726 3.946578 2.920967 2.227315 1.527039 3.088627 2.395006 4.642139 4.401429 2.841075 0.000000 2.566151 3.002394 3.047047 3.195190 1.027306 3.047761 2.751958 1.770640 3.604509 3.209460 3.115608 1.875927 0.000000 2.999894 2.898047 3.519699 3.849435 1.598293 3.745851 3.386668 2.440168 3.241296 2.628588 3.829283 2.497134 0.964177 0.000000 2.604914 3.877159 3.113509 1.015008 3.193733 1.844796 5.162587 4.558347 4.758381 5.132795 4.909897 3.057708 3.837711 4.547092 0.000000 3.024862 4.008052 3.611609 1.574349 3.790392 2.383864 6.040941 5.386239 4.780841 5.254721 5.779382 3.649212 4.472337 5.058890 0.964304 0.000000 3.769879 4.611650 4.475517 3.006964 3.030991 0.979825 3.676700 3.153163 5.285909 5.145650 3.196322 0.977002 2.831966 3.453623 2.811735 3.327957 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.38,.1095,-.9207;2.4677,-.7602,-.0599;1.4151,-.1276,-1.8542;.8047,1.5771,-.6974;.2673,-.7012,-.2285;-.8366,1.8201,.7177;-3.0646,-1.3608,-.6589;-2.1401,-1.314,-.3321;3.1102,-1.2888,.5037;2.5586,-1.9348,.9599;-3.4759,-.5526,-.3306;-1.1858,.3761,1.0711;-.4858,-1.1762,.2839;-.0656,-1.8436,.8386;.3827,2.4789,-.4999;1.0767,2.9987,-.0779;-1.4333,1.2953,1.291; 1.7244282 1.0662539 0.7909100 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= 198 RedAO= T EigKep= 6.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.397266490353 -458.397266490 1 4.568385284852e+02 -1.638402864488e+03 4.514236259802e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT260.500S Tue Jul 18 13:21:03 2023 -19.11088 -19.10797 -19.10394 -19.09996 -19.09985 -19.05678 -1.00411 -0.99587 -0.98816 -0.98547 -0.98060 -0.91073 -0.52209 -0.51883 -0.51442 -0.50794 -0.50319 -0.42685 -0.40370 -0.39735 -0.38679 -0.37086 -0.35894 -0.31444 -0.31105 -0.30837 -0.30456 -0.30294 -0.26955 -0.26630 0.01438 0.05192 0.05658 0.08322 0.10004 0.10485 0.11253 0.12872 0.12996 0.14526 0.15214 0.15712 0.16993 0.17319 0.17838 0.19279 0.19646 0.20421 0.21716 0.22159 0.22850 0.24680 0.24965 0.25327 0.26198 0.28066 0.28743 0.29272 0.30379 0.31678 0.33355 0.33490 0.36293 0.38759 0.45957 0.51106 0.52389 0.53143 0.53774 0.56416 0.58953 0.60499 0.61048 0.62110 0.63229 0.64639 0.93677 0.95160 0.95581 0.96772 0.98053 0.98507 0.99464 1.00569 1.01623 1.02506 1.02763 1.05277 1.08170 1.08665 1.09002 1.12385 1.13588 1.19783 1.24191 1.25825 1.26481 1.28255 1.30950 1.31164 1.32530 1.35610 1.38541 1.39129 1.40636 1.42936 1.45050 1.48229 1.50662 1.51710 1.53075 1.53477 1.56877 1.57937 1.61559 1.62738 1.67553 1.68838 1.73238 1.75198 1.79015 1.80573 1.93181 2.03473 2.05225 2.06431 2.08451 2.09870 2.25502 2.30084 2.37178 2.39515 2.44899 2.47574 2.49849 2.55217 2.56513 2.61305 2.69615 2.69987 2.74989 2.76486 2.77402 2.83825 2.99020 3.06444 3.08690 3.10459 3.10900 3.12468 3.13438 3.14697 3.15217 3.16108 3.16547 3.20683 3.24666 3.26923 3.31318 3.32611 3.33380 3.34174 3.38164 3.67784 3.70417 3.70974 3.72706 3.76793 3.90087 3.90711 3.91894 3.92594 3.93771 3.94960 4.94434 4.95239 4.97142 5.01419 5.03638 5.09795 5.16064 5.33004 5.34228 5.34938 5.40316 5.46833 5.58170 5.65196 5.66631 5.69327 5.72606 5.75430 49.87541 49.88871 49.89683 49.91363 49.93393 50.00096 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.127195 0.436440 0.285219 0.440816 0.457144 0.387229 -0.742410 0.425295 -0.773940 0.302263 0.310640 0.371892 -0.838089 0.323296 -0.784907 0.305591 -0.779283 -1.00000 0.5646 -1.4577 0.9517 1.8301 -81.4778 -50.5839 -48.6070 1.3128 -1.3955 -5.5788 -21.2549 9.6390 11.6159 1.3128 -1.3955 -5.5788 -56.9461 -7.6711 -10.7176 36.7313 53.8008 -0.4912 16.9730 -15.0149 20.6121 16.9333 -1443.3668 -567.1513 -205.3665 12.1533 -70.0498 9.2435 -2.0973 -3.9745 -20.1667 -356.6614 -243.0860 -149.1592 -40.8467 10.5664 -3.6664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-189 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF54 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3972665 RMSD=1.454e-09 Dipole=-0.1313238,-0.1547457,0.6908285 Quadrupole=1.4226527,-2.8983658,1.4757131,-4.8848874,-10.0343792,-8.7297716 PG=C01 [X(H11O6)] 0 1.4871567045 0.6632042018 0.3013275746 0 1.4561821423 0.9862209071 1.9061010327 0 2.3054600955 0.2154891668 0.0588133525 0 0.8384927892 1.4335906994 -0.9317532616 0 0.384358025 -0.3844695436 0.5474424765 0 -1.2605906952 1.0477916846 -1.3796667158 0 -1.0178103959 -3.0540105075 -1.0741558855 0 -0.7871972856 -2.3446809719 -0.435882346 0 1.3936597887 1.1839763594 2.8894215124 0 0.7776883459 0.5254784059 3.2309180318 0 -1.5973030238 -2.6223465247 -1.7128605446 0 -1.5997232283 -0.0917620851 -0.4214101713 0 -0.4059796622 -1.02656429 0.6832275658 0 -0.5689878862 -1.0686646488 1.6325917333 0 0.3522479222 1.8838919275 -1.7005421923 0 0.3297726817 2.8210772363 -1.4745776216 0 -2.0106820935 0.4860395518 -1.0935641655 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.4872,.6632,.3013;1.4562,.9862,1.9061;2.3055,.2155,.0588;.8385,1.4336,-.9318;.3844,-.3845,.5474;-1.2606,1.0478,-1.3797;-1.0178,-3.054,-1.0742;-.7872,-2.3447,-.4359;1.3937,1.184,2.8894;.7777,.5255,3.2309;-1.5973,-2.6223,-1.7129;-1.5997,-.0918,-.4214;-.406,-1.0266,.6832;-.569,-1.0687,1.6326;.3522,1.8839,-1.7005;.3298,2.8211,-1.4746;-2.0107,.486,-1.0936; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF54 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 271.7493670425 17 17 17 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) -0.0128356931 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.637253 0.000000 0.963785 2.174344 0.000000 1.592089 2.938554 2.148717 0.000000 1.540895 2.207612 2.071073 2.387384 0.000000 3.244035 4.263908 3.934294 2.180738 2.910495 0.000000 4.688763 5.596967 4.797643 4.858467 3.423756 4.120323 0.000000 3.842335 4.648929 4.045210 4.142957 2.486342 3.552985 0.981694 0.000000 2.641624 1.004955 3.127569 3.869353 2.993924 5.028788 6.283762 5.316503 0.000000 3.017418 1.558133 3.534463 4.261009 2.860726 5.068026 5.879644 4.912444 0.964189 0.000000 4.936161 5.953353 5.140399 4.795191 3.747538 3.700582 0.964411 1.537544 6.679443 6.323791 0.000000 3.259011 3.989726 3.946578 2.920967 2.227315 1.527039 3.088627 2.395006 4.642139 4.401429 2.841075 0.000000 2.566151 3.002394 3.047047 3.195190 1.027306 3.047761 2.751958 1.770640 3.604509 3.209460 3.115608 1.875927 0.000000 2.999894 2.898047 3.519699 3.849435 1.598293 3.745851 3.386668 2.440168 3.241296 2.628588 3.829283 2.497134 0.964177 0.000000 2.604914 3.877159 3.113509 1.015008 3.193733 1.844796 5.162587 4.558347 4.758381 5.132795 4.909897 3.057708 3.837711 4.547092 0.000000 3.024862 4.008052 3.611609 1.574349 3.790392 2.383864 6.040941 5.386239 4.780841 5.254721 5.779382 3.649212 4.472337 5.058890 0.964304 0.000000 3.769879 4.611650 4.475517 3.006964 3.030991 0.979825 3.676700 3.153163 5.285909 5.145650 3.196322 0.977002 2.831966 3.453623 2.811735 3.327957 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.38,.1095,-.9207;2.4677,-.7602,-.0599;1.4151,-.1276,-1.8542;.8047,1.5771,-.6974;.2673,-.7012,-.2285;-.8366,1.8201,.7177;-3.0646,-1.3608,-.6589;-2.1401,-1.314,-.3321;3.1102,-1.2888,.5037;2.5586,-1.9348,.9599;-3.4759,-.5526,-.3306;-1.1858,.3761,1.0711;-.4858,-1.1762,.2839;-.0656,-1.8436,.8386;.3827,2.4789,-.4999;1.0767,2.9987,-.0779;-1.4333,1.2953,1.291; 1.7244282 1.0662539 0.7909100 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= 333 RedAO= T EigKep= 4.21D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.401366195460 -458.412721257548 -0.011355062088 -458.412777980067 -0.000056722519 -458.412790512506 -0.000012532438 -458.412798203792 -0.000007691286 -458.412798247196 -0.000000043404 -458.412798266087 -0.000000018891 -458.412798266226 -0.000000000139 -458.412798266332 -0.000000000106 -458.412798266 9 4.567906721051e+02 -1.638542930505e+03 4.515960166005e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298586 LenY= 1415161984 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. PT411.100S Tue Jul 18 13:21:55 2023 -19.11102 -19.10764 -19.10379 -19.10006 -19.09985 -19.05668 -1.00313 -0.99479 -0.98713 -0.98437 -0.97952 -0.90991 -0.52097 -0.51776 -0.51326 -0.50677 -0.50209 -0.42661 -0.40376 -0.39759 -0.38722 -0.37098 -0.35896 -0.31494 -0.31142 -0.30874 -0.30505 -0.30330 -0.26950 -0.26603 0.01279 0.05031 0.05497 0.08107 0.09836 0.10288 0.11169 0.12808 0.12897 0.14424 0.15079 0.15569 0.16888 0.17209 0.17740 0.19099 0.19426 0.20226 0.21488 0.21850 0.22507 0.24273 0.24663 0.25187 0.25771 0.27641 0.28381 0.28816 0.29740 0.31098 0.32501 0.32920 0.34760 0.36174 0.44198 0.48791 0.50655 0.50937 0.51174 0.52722 0.53471 0.55467 0.56212 0.57310 0.58939 0.60667 0.60980 0.64856 0.66332 0.67665 0.69802 0.70151 0.71134 0.72197 0.74553 0.75613 0.76702 0.77796 0.79920 0.80968 0.81808 0.82924 0.84112 0.86099 0.86787 0.87356 0.90015 0.91226 0.92671 0.93034 0.93391 0.95569 0.96812 0.97201 0.99072 0.99950 1.00128 1.01235 1.02191 1.02764 1.04691 1.05110 1.07107 1.07401 1.09268 1.10925 1.12406 1.14091 1.14361 1.14413 1.16379 1.17608 1.18624 1.19309 1.21076 1.22225 1.25650 1.26395 1.29314 1.30127 1.31555 1.33293 1.35104 1.39117 1.42697 1.42995 1.44232 1.47072 1.47860 1.50998 1.53332 1.56239 1.57563 1.58421 1.59326 1.59902 1.61690 1.63442 1.65587 1.69987 1.72717 1.77220 1.87167 1.87552 1.91119 1.95079 2.03231 2.11544 2.20789 2.25498 2.34554 2.38948 2.51091 2.66591 2.68055 2.72283 2.73093 2.74802 2.75337 2.78882 2.84677 2.86271 2.89330 2.96989 3.07904 3.10509 3.12545 3.12619 3.17165 3.18091 3.20285 3.22147 3.25620 3.26843 3.28273 3.29601 3.32053 3.36239 3.38086 3.38718 3.40456 3.42641 3.42942 3.43729 3.44161 3.47880 3.48868 3.49871 3.51763 3.52794 3.57594 3.62469 3.65660 3.75005 3.82205 3.82818 3.88329 3.94595 3.98185 3.99226 3.99309 4.02713 4.05934 4.08593 4.10837 4.12863 4.14665 4.16659 4.19253 4.23074 4.26725 4.28619 4.30720 4.31355 4.38249 4.41991 4.65579 4.65869 4.66918 4.69669 4.74252 4.78229 4.84635 4.88306 4.92707 4.94387 4.96292 5.00271 5.01096 5.01281 5.02352 5.02540 5.03300 5.07385 5.13378 5.15492 5.16161 5.17730 5.19764 5.22845 5.24632 5.25756 5.27139 5.28635 5.31099 5.32484 5.32914 5.33441 5.35314 5.35797 5.38366 5.42130 5.42922 5.45105 5.45678 5.46371 5.46937 5.48391 5.54327 5.57912 5.58350 5.58755 5.59176 5.60387 5.60599 5.61373 5.61836 5.63946 5.68504 5.73692 5.74202 5.79569 5.84243 5.89720 5.96551 6.02343 6.83233 6.88113 6.92950 6.97288 6.98960 7.00558 7.01080 7.03953 7.07193 7.09986 7.14021 14.32737 14.33603 14.34370 14.35027 14.35510 14.35995 14.37168 14.38709 14.40322 14.40404 14.41205 14.41645 14.45796 14.46520 14.48049 14.50430 14.54996 14.57834 14.59097 14.63711 14.63973 14.65130 14.67454 14.69433 14.95945 15.03556 15.04145 15.06570 15.08998 15.10571 50.00848 50.02330 50.03147 50.03706 50.06503 50.13519 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.200623 0.532653 0.253812 0.563218 0.587111 0.432058 -0.800291 0.488790 -0.845022 0.296754 0.302917 0.417800 -0.869623 0.277040 -0.864312 0.283209 -0.855491 -1.00000 0.4273 -1.4135 0.9330 1.7468 -79.7802 -49.9321 -48.1822 1.3439 -1.2220 -5.2883 -20.4820 9.3660 11.1160 1.3439 -1.2220 -5.2883 -54.5312 -7.0895 -10.3361 34.2924 51.6443 -0.3872 15.8147 -14.6337 20.0482 15.8076 -1411.1594 -561.3876 -202.9232 12.0134 -64.9665 10.4743 -1.7729 -4.2600 -18.5526 -350.2816 -239.6934 -147.0759 -37.2012 11.6344 -3.8292 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-189 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF54water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4127983 RMSD=5.038e-09 Dipole=-0.1565835,-0.1779899,0.6450439 Quadrupole=1.2531312,-2.6510536,1.3979224,-4.7484328,-9.6548633,-8.4012658 PG=C01 [X(H11O6)] 0 1.4871567045 0.6632042018 0.3013275746 0 1.4561821423 0.9862209071 1.9061010327 0 2.3054600955 0.2154891668 0.0588133525 0 0.8384927892 1.4335906994 -0.9317532616 0 0.384358025 -0.3844695436 0.5474424765 0 -1.2605906952 1.0477916846 -1.3796667158 0 -1.0178103959 -3.0540105075 -1.0741558855 0 -0.7871972856 -2.3446809719 -0.435882346 0 1.3936597887 1.1839763594 2.8894215124 0 0.7776883459 0.5254784059 3.2309180318 0 -1.5973030238 -2.6223465247 -1.7128605446 0 -1.5997232283 -0.0917620851 -0.4214101713 0 -0.4059796622 -1.02656429 0.6832275658 0 -0.5689878862 -1.0686646488 1.6325917333 0 0.3522479222 1.8838919275 -1.7005421923 0 0.3297726817 2.8210772363 -1.4745776216 0 -2.0106820935 0.4860395518 -1.0935641655