Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 6Agua-solo CONF1 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0255,-1.4582,1.2467;-.0968,-1.2409,1.4253;-1.4822,-.6072,1.2703;1.1085,1.7021,.9192;-1.5898,-.3638,-1.4133;.4809,-.5621,-1.5408;-1.8678,1.189,.2353;-2.5011,1.8881,.3996;1.7094,-.5905,1.259;1.7777,-.5836,.2852;-.9847,1.6142,.2187;2.4184,-1.1471,1.5827;-1.0232,-1.1423,-1.4733;-1.061,-1.4929,-.5553;.6966,2.1124,.152;1.0226,1.576,-.587;1.3957,-.1719,-1.4278;1.8973,-.3918,-2.2141; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212838/Gau-14949.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212838/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF1/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 6 6 7 7 9 9 10 11 13 15 16 17 2 3 14 9 7 15 13 13 17 8 11 10 12 17 15 14 16 17 18 0.9703 0.9661 1.8027 1.9269 2.1087 0.9626 0.9647 1.6136 1.0009 0.9574 0.9803 0.9763 0.9577 1.8026 1.7549 0.9833 0.9696 1.9752 0.9582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 1 1 3 3 8 2 2 10 9 5 5 6 1 4 4 11 15 6 6 6 10 10 16 1 1 1 2 3 7 7 7 9 9 9 10 13 13 13 14 15 15 15 16 17 17 17 17 17 17 3 14 14 9 7 8 11 11 10 12 12 17 6 14 14 13 11 16 16 17 10 16 18 16 18 18 104.5156 101.9547 91.8385 163.0984 145.5686 131.2001 102.2996 106.3897 98.8627 117.9391 106.8187 159.1668 105.0663 101.9486 101.7134 157.7528 104.9895 103.1735 101.1888 151.3412 102.2395 102.7297 107.2333 80.6592 128.0564 130.6323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 13 7 13 7 6 11 6 11 17 15 17 15 2 2 2 2 -1 -1 -2 -2 171.4731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.9176 183.2774 175.4244 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 14 2 14 2 3 1 1 1 1 3 3 8 8 5 5 5 14 14 14 2 12 9 9 9 5 6 4 11 15 15 15 1 1 1 1 1 1 2 2 3 3 7 7 7 7 13 13 13 13 13 13 9 9 10 10 10 13 13 15 15 16 16 16 2 2 3 3 14 14 9 9 7 7 15 15 15 15 17 17 17 17 17 17 10 10 17 17 17 14 14 16 16 17 17 17 9 9 7 7 13 13 10 12 8 11 4 16 4 16 10 16 18 10 16 18 17 17 6 16 18 1 1 17 17 6 10 18 -70.9318 24.1567 76.0321 -26.8173 -68.3823 36.8734 -23.9891 -138.4563 168.3824 -66.5392 -26.4153 79.496 114.1963 -139.8923 103.1241 21.4421 -120.1668 -1.6252 -83.3073 135.0838 58.5102 -178.6346 -64.0316 37.0861 172.2694 -45.9015 62.4726 46.9596 -61.5266 64.8378 -35.7127 -168.7163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 304.3328285717 18 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= 204 RedAO= T EigKep= 3.96D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 23 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00239 0.00347 0.00548 0.00693 0.00811 0.01039 0.01452 0.01913 0.01972 0.02534 0.02934 0.03284 0.03760 0.04311 0.04561 0.04691 0.05343 0.05930 0.06046 0.06402 0.07065 0.07838 0.07989 0.08882 0.09499 0.10014 0.10626 0.11402 0.11695 0.12498 0.13559 0.14302 0.15246 0.15884 0.18325 0.45284 0.48424 0.50107 0.51787 0.52726 0.53064 0.54085 0.54695 0.55080 0.55955 0.56186 0.61018 -6.66957668e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 1.83589 1.83315 3.56032 3.70705 3.88848 1.83143 1.83496 3.13142 1.89011 1.81660 1.86413 1.85118 1.81705 3.46816 3.30978 1.85286 1.83728 3.77035 1.81667 1.82785 1.80617 1.57709 2.80123 2.55676 2.28750 1.74678 1.86764 1.79090 2.14367 1.87214 2.68248 1.86685 1.76884 1.79391 2.63011 1.86914 1.78603 1.83510 2.56618 1.81908 1.73210 1.87449 1.37192 2.26380 2.29747 2.95398 2.92137 3.23803 3.00725 -1.26622 0.37437 1.38297 -0.43306 -1.24398 0.59291 -0.45621 -2.55782 2.87995 -1.25132 -0.32032 1.53179 2.11277 -2.31830 1.65644 0.27719 -2.16528 -0.16779 -1.54704 2.29368 1.05192 -2.95131 -1.09307 0.59593 2.96134 -0.68676 1.24230 0.75259 -1.19816 1.16868 -0.62514 -2.96131 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00026 -0.00038 -0.00028 0.00001 -0.00000 -0.00021 0.00002 -0.00000 0.00001 0.00003 0.00000 -0.00034 -0.00032 -0.00002 -0.00003 0.00099 -0.00001 0.00002 0.00001 -0.00019 -0.00014 0.00021 -0.00039 -0.00002 0.00005 0.00007 0.00005 0.00001 0.00001 0.00014 -0.00002 0.00011 0.00019 0.00024 -0.00002 0.00016 -0.00051 0.00002 -0.00034 0.00006 0.00008 -0.00025 0.00037 -0.00001 -0.00031 -0.00019 -0.00003 0.00091 0.00071 0.00051 0.00055 0.00041 0.00038 -0.00095 -0.00106 -0.00042 -0.00067 0.00036 0.00042 -0.00016 -0.00010 0.00012 0.00006 -0.00024 0.00007 0.00001 -0.00029 0.00036 0.00048 0.00004 -0.00030 0.00016 -0.00073 -0.00056 -0.00018 -0.00048 0.00036 0.00028 0.00035 0.00000 0.00001 -0.00026 0.00010 -0.00010 0.00000 -0.00001 0.00029 -0.00003 0.00001 0.00003 0.00002 0.00001 -0.00017 0.00002 0.00002 0.00000 -0.00008 0.00001 -0.00005 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00011 -0.00004 0.00008 0.00003 0.00001 -0.00006 0.00016 0.00001 0.00000 0.00015 0.00004 0.00001 -0.00004 0.00003 -0.00010 0.00006 0.00001 0.00010 -0.00007 0.00001 0.00004 0.00001 0.00016 0.00008 -0.00027 -0.00024 0.00027 0.00026 0.00011 0.00007 0.00030 0.00021 -0.00005 -0.00025 0.00007 0.00008 -0.00009 -0.00008 0.00036 0.00027 0.00026 0.00031 0.00022 0.00020 -0.00002 0.00006 -0.00025 -0.00014 -0.00007 -0.00034 -0.00016 -0.00011 -0.00014 -0.00002 0.00008 0.00007 0.00002 0.00002 0.00000 -0.00028 -0.00038 0.00001 -0.00001 0.00009 -0.00001 0.00001 0.00004 0.00005 0.00001 -0.00050 -0.00030 -0.00000 -0.00003 0.00091 0.00000 -0.00003 0.00001 -0.00015 -0.00015 0.00020 -0.00041 -0.00013 0.00001 0.00014 0.00008 0.00002 -0.00005 0.00029 -0.00001 0.00011 0.00033 0.00028 -0.00002 0.00012 -0.00048 -0.00008 -0.00027 0.00007 0.00017 -0.00032 0.00038 0.00003 -0.00029 -0.00004 0.00005 0.00064 0.00047 0.00078 0.00081 0.00051 0.00045 -0.00065 -0.00085 -0.00047 -0.00093 0.00043 0.00050 -0.00025 -0.00018 0.00048 0.00034 0.00001 0.00037 0.00023 -0.00009 0.00034 0.00053 -0.00021 -0.00045 0.00009 -0.00107 -0.00072 -0.00028 -0.00062 0.00034 0.00035 0.00042 1.83591 1.83317 3.56032 3.70677 3.88810 1.83145 1.83494 3.13150 1.89011 1.81661 1.86417 1.85123 1.81706 3.46766 3.30948 1.85286 1.83725 3.77125 1.81668 1.82783 1.80618 1.57694 2.80108 2.55696 2.28709 1.74665 1.86765 1.79104 2.14375 1.87216 2.68243 1.86714 1.76883 1.79402 2.63044 1.86942 1.78602 1.83523 2.56571 1.81900 1.73183 1.87456 1.37210 2.26348 2.29785 2.95402 2.92107 3.23799 3.00730 -1.26558 0.37485 1.38375 -0.43225 -1.24346 0.59336 -0.45686 -2.55867 2.87947 -1.25224 -0.31989 1.53230 2.11252 -2.31848 1.65691 0.27752 -2.16527 -0.16742 -1.54681 2.29359 1.05226 -2.95077 -1.09328 0.59548 2.96143 -0.68783 1.24158 0.75230 -1.19878 1.16902 -0.62479 -2.96089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.000953 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.334696e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 6 6 7 7 9 9 10 11 13 15 16 17 2 3 14 9 7 15 13 13 17 8 11 10 12 17 15 14 16 17 18 0.9715 0.9701 1.884 1.9617 2.0577 0.9692 0.971 1.6571 1.0002 0.9613 0.9865 0.9796 0.9615 1.8353 1.7515 0.9805 0.9722 1.9952 0.9613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 1 1 3 3 8 2 2 10 9 5 5 6 1 4 4 11 15 6 6 6 10 10 16 1 1 1 2 3 7 7 7 9 9 9 10 13 13 13 14 15 15 15 16 17 17 17 17 17 17 3 14 14 9 7 8 11 11 10 12 12 17 6 14 14 13 11 16 16 17 10 16 18 16 18 18 104.7283 103.486 90.3608 160.4986 146.4918 131.0643 100.0832 107.0078 102.6108 122.8235 107.2658 153.6946 106.9624 101.3471 102.7834 150.694 107.094 102.3322 105.1436 147.0315 104.2255 99.242 107.4003 78.6054 129.706 131.6351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 13 7 13 6 11 6 17 15 17 2 2 2 -1 -1 -2 169.2508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.3819 185.5255 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3 14 2 14 2 3 1 1 1 1 3 3 8 8 5 5 5 14 14 14 2 12 9 9 9 5 6 4 11 15 15 1 1 1 1 1 1 2 2 3 3 7 7 7 7 13 13 13 13 13 13 9 9 10 10 10 13 13 15 15 16 16 2 2 3 3 14 14 9 9 7 7 15 15 15 15 17 17 17 17 17 17 10 10 17 17 17 14 14 16 16 17 17 9 9 7 7 13 13 10 12 8 11 4 16 4 16 10 16 18 10 16 18 17 17 6 16 18 1 1 17 17 6 10 -72.549 21.4499 79.2386 -24.8128 -71.2747 33.9711 -26.1388 -146.5523 165.0088 -71.6952 -18.3529 87.7653 121.053 -132.8288 94.9068 15.8816 -124.0613 -9.6138 -88.639 131.4182 60.2706 -169.0973 -62.6281 34.1442 169.6723 -39.3486 71.1787 43.12 -68.6496 66.9605 -35.818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0156730216 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0255,-1.4582,1.2467;-.0968,-1.2409,1.4253;-1.4822,-.6072,1.2703;1.1085,1.7021,.9192;-1.5898,-.3638,-1.4133;.4809,-.5621,-1.5408;-1.8678,1.189,.2353;-2.5012,1.888,.3996;1.7094,-.5905,1.259;1.7777,-.5836,.2852;-.9847,1.6142,.2187;2.4184,-1.1471,1.5827;-1.0232,-1.1423,-1.4733;-1.0609,-1.4928,-.5553;.6966,2.1124,.152;1.0226,1.576,-.587;1.3957,-.1719,-1.4277;1.8973,-.3918,-2.2141; 0.000000 0.970340 0.000000 0.966100 1.531286 0.000000 3.827361 3.220277 3.488229 0.000000 2.931126 3.325023 2.696755 4.121803 0.000000 3.292762 3.097129 3.429021 3.401768 2.084120 0.000000 2.956440 3.233781 2.108694 3.096665 2.281779 3.426037 0.000000 3.754041 4.077184 2.832479 3.651567 3.031138 4.319830 0.957425 0.000000 2.869247 1.926918 3.191614 2.394248 4.251724 3.057589 4.124448 4.960865 0.000000 3.089890 2.290371 3.405609 2.464681 3.778023 2.239714 4.054037 4.942805 0.976279 0.000000 3.240118 3.224293 2.507631 2.209047 2.634779 3.159147 0.980276 1.551534 3.633322 3.530758 0.000000 3.474141 2.521820 3.950079 3.205289 5.065052 3.721838 5.064026 5.900280 0.957729 1.552882 4.589791 0.000000 2.738255 3.044621 2.832737 4.284714 0.964721 1.613571 3.011303 3.856805 3.903468 3.354038 3.234608 4.602549 0.000000 1.802683 2.217180 2.072382 4.133810 1.513428 2.053006 2.910114 3.796903 3.432326 3.096973 3.202932 4.098325 0.983345 0.000000 4.112558 3.673596 3.659787 0.962578 3.716090 3.172489 2.726894 3.215185 3.091344 2.907752 1.754862 3.954139 4.023951 4.072703 0.000000 4.094325 3.638320 3.806575 1.513947 3.357112 2.403004 3.029941 3.672532 2.927974 2.448468 2.163317 3.751126 3.515655 3.709431 0.969578 0.000000 3.830038 3.392650 3.968792 3.017087 2.991736 1.000920 3.907545 4.771611 2.737189 1.802628 3.401125 3.325570 2.606696 2.922516 2.863973 1.975175 0.000000 4.653639 4.235817 4.858803 3.850203 3.577964 1.577437 4.761780 5.601324 3.483827 2.509423 4.271796 3.906071 3.105018 3.565772 3.648357 2.698978 0.958216 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.0924,-1.4081,-1.251;.156,-1.23,-1.4326;1.5126,-.5384,-1.2707;-1.1753,1.6576,-.9237;1.5997,-.2979,1.4139;-.4612,-.5845,1.5329;1.8175,1.2699,-.2296;2.4211,1.9956,-.3896;-1.6768,-.6575,-1.2717;-1.7491,-.6563,-.2981;.917,1.657,-.2153;-2.3602,-1.2429,-1.5995;1.0665,-1.1,1.4698;1.1226,-1.4461,.5511;-.7842,2.0829,-.1538;-1.0898,1.5312,.5825;-1.3914,-.2333,1.4173;-1.886,-.4765,2.2011; 1.6411550 1.4830572 1.3425079 -19.14377 -19.14374 -19.13569 -19.12984 -19.12568 -19.11427 -1.04432 -1.03109 -1.02954 -1.02032 -1.01191 -1.00107 -0.57022 -0.55399 -0.54700 -0.54111 -0.52912 -0.52645 -0.44475 -0.43172 -0.41046 -0.40822 -0.39528 -0.37288 -0.34507 -0.33924 -0.33189 -0.32990 -0.32523 -0.30787 -0.00683 0.02770 0.03568 0.05999 0.07614 0.08689 0.10465 0.11353 0.11981 0.14170 0.14644 0.15762 0.15976 0.16957 0.17390 0.18058 0.19158 0.19609 0.20187 0.21368 0.23205 0.23720 0.24763 0.25106 0.25355 0.25771 0.26089 0.26858 0.28093 0.29182 0.32746 0.35423 0.38958 0.41458 0.45101 0.45846 0.50492 0.50822 0.51117 0.52213 0.52953 0.55152 0.56090 0.56466 0.60218 0.61784 0.61930 0.65017 0.88168 0.92994 0.93998 0.95178 0.95523 0.96791 0.97635 0.99376 1.00814 1.01706 1.02530 1.03327 1.04618 1.05492 1.06547 1.07856 1.09026 1.11810 1.19237 1.23880 1.26307 1.27710 1.28914 1.30234 1.32158 1.32717 1.34470 1.35599 1.39479 1.40395 1.42489 1.44234 1.48260 1.51974 1.52799 1.55224 1.55953 1.57987 1.60771 1.62138 1.64502 1.69651 1.71302 1.73150 1.77215 1.77774 1.80888 1.82237 2.01041 2.02010 2.02618 2.05005 2.06970 2.12585 2.17191 2.23620 2.32110 2.33856 2.36549 2.41473 2.45550 2.48176 2.49087 2.61170 2.63152 2.64384 2.66112 2.68052 2.72421 2.75313 2.83006 2.83883 3.04589 3.06991 3.07419 3.09968 3.10571 3.12884 3.13097 3.13642 3.15062 3.16683 3.17829 3.20896 3.28302 3.30310 3.31919 3.34974 3.35641 3.37782 3.63983 3.68198 3.68964 3.72939 3.73525 3.78459 3.88019 3.88762 3.90727 3.91078 3.93419 3.96103 4.96788 4.97722 4.98771 4.99261 5.02968 5.04784 5.35420 5.38846 5.39898 5.42981 5.45150 5.46681 5.62302 5.62688 5.65231 5.66633 5.68581 5.68989 49.87586 49.89731 49.90182 49.90972 49.92342 49.95055 1-A. -2.3400 0.8085 0.4885 2.5235 -32.6522 -45.3379 -39.0350 12.0193 -0.9809 -0.7924 6.3561 -6.3296 -0.0266 12.0193 -0.9809 -0.7924 -9.1864 -0.8897 8.2247 0.2886 3.7819 -0.6710 -19.5477 6.4004 -3.9878 -4.8940 -420.8314 -472.3916 -327.9142 67.2654 0.6121 68.1113 -6.3141 -19.2869 -0.0379 -127.7295 -113.0620 -136.4133 1.0745 6.7196 30.5769 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0356,-1.4119,1.2797;-.1079,-1.1964,1.4712;-1.491,-.5555,1.2708;1.0913,1.4481,.933;-1.5868,-.226,-1.2913;.5157,-.5584,-1.6023;-1.9101,1.154,.2049;-2.5714,1.8379,.3426;1.7257,-.5413,1.2321;1.8528,-.6102,.2633;-1.0283,1.5955,.2329;2.486,-.956,1.6499;-1.0687,-1.0266,-1.4741;-1.0925,-1.475,-.6025;.6849,1.9591,.2168;1.0311,1.5163,-.5765;1.4464,-.2126,-1.4817;1.9335,-.4113,-2.2864; 0.000000 0.971511 0.000000 0.970063 1.537547 0.000000 3.581020 2.953148 3.285832 0.000000 2.884467 3.280279 2.585019 3.862942 0.000000 3.382429 3.200344 3.504552 3.284106 2.151193 0.000000 2.916134 3.221152 2.057694 3.102374 2.060954 3.476010 0.000000 3.714588 4.068146 2.785140 3.730431 2.810502 4.365260 0.961302 0.000000 2.895684 1.961686 3.216955 2.109413 4.176068 3.081951 4.140989 4.991689 0.000000 3.165246 2.376330 3.492735 2.294527 3.794052 2.295824 4.156269 5.056969 0.979605 0.000000 3.184394 3.189880 2.432685 2.237132 2.439846 3.223565 0.986455 1.565868 3.626149 3.628588 0.000000 3.570205 2.611064 4.015027 2.870345 5.076498 3.823202 5.085784 5.923870 0.961540 1.563114 4.568203 0.000000 2.780777 3.102673 2.816918 4.072345 0.971018 1.657075 2.877869 3.710028 3.920154 3.424433 3.129055 4.732830 0.000000 1.884041 2.312391 2.124535 3.958724 1.509600 2.103871 2.869147 3.749108 3.489969 3.189412 3.182770 4.260050 0.980494 0.000000 3.931102 3.486991 3.488333 0.969152 3.494189 3.110554 2.716979 3.261009 2.892414 2.822601 1.751461 3.714237 3.853382 3.952656 0.000000 4.036206 3.584539 3.750423 1.512288 3.224820 2.371110 3.064633 3.731794 2.826188 2.429428 2.214178 3.631252 3.417730 3.668539 0.972248 0.000000 3.901841 3.479012 4.040148 2.952110 3.039201 1.000205 3.997263 4.865781 2.747939 1.835270 3.511900 3.382388 2.643577 2.968714 2.860228 1.995181 0.000000 4.746931 4.347721 4.939808 3.811994 3.662881 1.581038 4.840393 5.680222 3.527040 2.558646 4.375665 4.012008 3.170380 3.622672 3.666559 2.730124 0.961343 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.0067,-1.3557,-1.3601;.0907,-1.095,-1.552;1.4911,-.5185,-1.2864;-1.0264,1.5491,-.8579;1.5499,-.3633,1.2933;-.5683,-.6404,1.5466;1.9487,1.1005,-.1016;2.6358,1.768,-.1823;-1.7233,-.3922,-1.3;-1.871,-.5205,-.3401;1.0835,1.574,-.1146;-2.4894,-.7509,-1.7571;1.0011,-1.1553,1.4135;1.0259,-1.5455,.5143;-.6162,1.9966,-.1024;-.9924,1.5148,.6536;-1.4841,-.2543,1.4341;-1.9928,-.4885,2.2154; 1.7272477 1.4364733 1.3841351 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 4.49D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -9.20624409e-01 3.18098313e-01 1.92177504e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.000845657 -0.002859187 -0.001609351 0.002837605 0.000879830 0.002055971 -0.001989300 0.003844946 0.000444376 0.002590532 -0.001615314 0.003281670 -0.002830740 0.002818559 0.000361415 -0.000611275 -0.001308916 -0.001682755 -0.000645966 -0.006976998 -0.000971496 -0.002742261 0.002636057 0.000642602 -0.004579365 0.002293245 0.001254468 0.001806426 0.000224442 -0.003297440 0.002341990 0.003066662 0.000201433 0.003126061 -0.001738190 0.001704251 0.000600933 -0.000626764 -0.000909521 -0.000793744 -0.001761601 0.001146869 -0.002976347 0.001121857 -0.000451187 0.002312961 -0.002043576 -0.002696764 0.000416211 0.002526345 0.003157770 0.001981936 -0.000481398 -0.002632311 0.006976998 0.002291174 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.845004170216 -458.845004517458 -0.000000347242 -458.845004509542 0.000000007916 -458.845004526118 -0.000000016576 -458.845004526165 -0.000000000047 -458.845004526180 -0.000000000015 -458.845004526 6 4.573722027417e+02 -1.697187351282e+03 4.750281231714e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT4349.800S Fri Sep 30 02:08:05 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.649880 0.377082 0.319990 0.282059 0.294567 0.443804 -0.751278 0.299624 -0.691877 0.373831 0.409555 0.292847 -0.613447 0.350749 -0.573719 0.327538 -0.803257 0.311813 -0.00000 -19.14948 -19.14382 -19.13413 -19.13119 -19.12053 -19.11037 -1.04392 -1.03062 -1.02656 -1.01726 -1.00782 -0.99624 -0.57102 -0.55428 -0.54997 -0.53449 -0.52311 -0.52100 -0.44213 -0.43569 -0.41263 -0.40478 -0.39217 -0.36859 -0.34472 -0.34236 -0.33210 -0.32841 -0.32161 -0.30289 -0.00702 0.02576 0.03323 0.06688 0.07725 0.08867 0.10526 0.11372 0.12269 0.14089 0.14394 0.15607 0.16223 0.17416 0.17847 0.18383 0.19310 0.20170 0.20690 0.21448 0.23537 0.23762 0.24573 0.24740 0.25053 0.25266 0.26209 0.26944 0.27641 0.28362 0.31880 0.35109 0.38853 0.41533 0.45338 0.46308 0.50568 0.50857 0.51169 0.52481 0.53042 0.54016 0.56317 0.57101 0.59870 0.61752 0.62330 0.64830 0.87666 0.91697 0.92808 0.94041 0.95410 0.95842 0.97094 0.99336 1.00224 1.01535 1.01694 1.03320 1.04564 1.05399 1.06281 1.07546 1.09249 1.11568 1.19951 1.24554 1.26404 1.28731 1.29584 1.31042 1.32473 1.33821 1.35243 1.35687 1.38448 1.39433 1.43741 1.45226 1.47070 1.51962 1.54091 1.54619 1.56270 1.57147 1.60976 1.63343 1.65217 1.71304 1.72510 1.74168 1.79082 1.79939 1.82063 1.83615 2.00544 2.02046 2.03381 2.07706 2.10511 2.15143 2.17182 2.21948 2.28539 2.29761 2.34395 2.39297 2.45278 2.45515 2.47872 2.59780 2.61309 2.62849 2.63984 2.68974 2.72647 2.74621 2.84025 2.85827 3.04319 3.06922 3.07110 3.10421 3.11308 3.12361 3.12842 3.13784 3.15022 3.16767 3.18194 3.20355 3.28432 3.30041 3.31129 3.34935 3.36573 3.38714 3.63990 3.67151 3.68312 3.72395 3.72972 3.78243 3.87756 3.88997 3.90493 3.90798 3.94270 3.96200 4.97086 4.97697 4.98434 4.98618 5.04316 5.05725 5.34940 5.39785 5.40619 5.42529 5.43922 5.45218 5.61022 5.61455 5.63157 5.64484 5.66204 5.68316 49.87557 49.89235 49.90528 49.90740 49.92336 49.94557 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.639811 0.364596 0.319922 0.295429 0.315341 0.437020 -0.764522 0.309757 -0.693514 0.360754 0.412624 0.303494 -0.615586 0.328422 -0.579342 0.316166 -0.789270 0.318518 -0.00000 -9.98366098e-01 4.34236090e-01 1.57650536e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5376 1.1037 0.4007 2.7961 -30.0256 -46.7215 -38.9045 11.1244 -0.0610 -0.8395 8.5249 -8.1710 -0.3539 11.1244 -0.0610 -0.8395 -10.6282 -0.3630 6.8946 2.9711 6.9002 -3.0969 -24.3655 6.8918 0.5037 -3.2997 -405.6218 -433.4161 -332.4917 68.0441 10.5015 50.9336 -6.0270 -12.8525 -3.0637 -128.3647 -109.1972 -136.7398 1.7025 3.2405 30.0661 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8450045 6.759E-9 1.3E-5 5.729972,-5.548616,-0.1813561,-8.6531196,-0.703153,0.4139404 C01 [X(H12O6)] 1.0104828 0.4091172 -0.1472994 -0.000006799 -0.000031170 -0.000019943 -0.000005442 0.000012182 0.000011569 0.000016665 0.000014786 -0.000001875 -0.000000113 -0.000001885 0.000005104 -0.000010180 -0.000010568 -0.000004492 0.000028229 -0.000009206 0.000008139 -0.000022284 -0.000023205 -0.000008921 -0.000005765 0.000008354 0.000004391 -0.000011722 0.000003077 0.000003797 0.000006484 -0.000013748 -0.000026942 0.000020720 0.000008086 0.000003656 0.000010408 -0.000000955 0.000003359 -0.000008584 0.000008387 -0.000007088 -0.000007456 0.000012652 0.000027005 0.000006280 -0.000006637 0.000006585 -0.000008726 0.000014676 -0.000014563 -0.000010867 0.000021914 0.000013948 0.000009150 -0.000006739 -0.000003729 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0356,-1.4119,1.2797;-.1079,-1.1964,1.4712;-1.491,-.5555,1.2708;1.0913,1.4481,.933;-1.5868,-.226,-1.2913;.5157,-.5584,-1.6023;-1.9101,1.154,.2049;-2.5714,1.8379,.3426;1.7257,-.5413,1.2321;1.8528,-.6102,.2633;-1.0283,1.5955,.2329;2.486,-.956,1.6499;-1.0687,-1.0266,-1.4741;-1.0925,-1.475,-.6025;.6849,1.9591,.2168;1.0311,1.5163,-.5765;1.4464,-.2126,-1.4817;1.9335,-.4113,-2.2864; Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 6Agua-solo CONF1 gas EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0356,-1.4119,1.2797;-.1079,-1.1964,1.4712;-1.491,-.5555,1.2708;1.0913,1.4481,.933;-1.5868,-.226,-1.2913;.5157,-.5584,-1.6023;-1.9101,1.154,.2049;-2.5714,1.8379,.3426;1.7257,-.5413,1.2321;1.8528,-.6102,.2633;-1.0283,1.5955,.2329;2.486,-.956,1.6499;-1.0687,-1.0266,-1.4741;-1.0925,-1.475,-.6025;.6849,1.9591,.2168;1.0311,1.5163,-.5765;1.4464,-.2126,-1.4817;1.9335,-.4113,-2.2864; Optimization 6Agua-solo CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 6 6 7 7 9 9 10 11 13 15 16 17 2 3 14 9 7 15 13 13 17 8 11 10 12 17 15 14 16 17 18 0.9715 0.9701 1.884 1.9617 2.0577 0.9692 0.971 1.6571 1.0002 0.9613 0.9865 0.9796 0.9615 1.8353 1.7515 0.9805 0.9722 1.9952 0.9613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 1 1 3 3 8 2 2 10 9 5 5 6 1 4 4 11 15 6 6 6 10 10 16 1 1 1 2 3 7 7 7 9 9 9 10 13 13 13 14 15 15 15 16 17 17 17 17 17 17 3 14 14 9 7 8 11 11 10 12 12 17 6 14 14 13 11 16 16 17 10 16 18 16 18 18 104.7283 103.486 90.3608 160.4986 146.4918 131.0643 100.0832 107.0078 102.6108 122.8235 107.2658 153.6946 106.9624 101.3471 102.7834 150.694 107.094 102.3322 105.1436 147.0315 104.2255 99.242 107.4003 78.6054 129.706 131.6351 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 13 7 13 7 6 11 6 11 17 15 17 15 2 2 2 2 -1 -1 -2 -2 169.2508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.3819 185.5255 172.3028 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 14 2 14 2 3 1 1 1 1 3 3 8 8 5 5 5 14 14 14 2 12 9 9 9 5 6 4 11 15 15 15 1 1 1 1 1 1 2 2 3 3 7 7 7 7 13 13 13 13 13 13 9 9 10 10 10 13 13 15 15 16 16 16 2 2 3 3 14 14 9 9 7 7 15 15 15 15 17 17 17 17 17 17 10 10 17 17 17 14 14 16 16 17 17 17 9 9 7 7 13 13 10 12 8 11 4 16 4 16 10 16 18 10 16 18 17 17 6 16 18 1 1 17 17 6 10 18 -72.549 21.4499 79.2386 -24.8128 -71.2747 33.9711 -26.1388 -146.5523 165.0088 -71.6952 -18.3529 87.7653 121.053 -132.8288 94.9068 15.8816 -124.0613 -9.6138 -88.639 131.4182 60.2706 -169.0973 -62.6281 34.1442 169.6723 -39.3486 71.1787 43.12 -68.6496 66.9605 -35.818 -169.6705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00103 0.00116 0.00161 0.00189 0.00210 0.00291 0.00341 0.00440 0.00463 0.00529 0.00589 0.00849 0.00886 0.01111 0.01172 0.01325 0.01561 0.01634 0.01862 0.02016 0.02151 0.02265 0.02508 0.02826 0.02941 0.03191 0.03544 0.04191 0.05020 0.05781 0.06754 0.07884 0.08257 0.09220 0.11530 0.39624 0.43568 0.44314 0.46680 0.48385 0.49133 0.49954 0.50507 0.50910 0.54203 0.54243 0.54260 Angle between quadratic step and forces= 59.60 degrees. 1 2 3 0.00143760 0.00000353 0.00000000 0.00000362 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 1.83589 1.83315 3.56032 3.70705 3.88848 1.83143 1.83496 3.13142 1.89011 1.81660 1.86413 1.85118 1.81705 3.46816 3.30978 1.85286 1.83728 3.77035 1.81667 1.82785 1.80617 1.57709 2.80123 2.55676 2.28750 1.74678 1.86764 1.79090 2.14367 1.87214 2.68248 1.86685 1.76884 1.79391 2.63011 1.86914 1.78603 1.83510 2.56618 1.81908 1.73210 1.87449 1.37192 2.26380 2.29747 2.95398 2.92137 3.23803 3.00725 -1.26622 0.37437 1.38297 -0.43306 -1.24398 0.59291 -0.45621 -2.55782 2.87995 -1.25132 -0.32032 1.53179 2.11277 -2.31830 1.65644 0.27719 -2.16528 -0.16779 -1.54704 2.29368 1.05192 -2.95131 -1.09307 0.59593 2.96134 -0.68676 1.24230 0.75259 -1.19816 1.16868 -0.62514 -2.96131 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00371 0.00076 -0.00240 0.00007 -0.00014 0.00082 -0.00011 0.00002 0.00003 0.00012 0.00001 -0.00116 0.00026 0.00019 -0.00009 0.00326 0.00002 -0.00005 0.00045 -0.00022 -0.00148 0.00080 -0.00090 -0.00068 -0.00012 0.00061 0.00139 0.00008 -0.00012 0.00122 0.00006 -0.00012 0.00284 -0.00016 -0.00000 0.00053 -0.00302 -0.00070 -0.00056 -0.00011 0.00096 -0.00132 0.00166 0.00019 0.00009 0.00010 0.00039 0.00015 0.00003 0.00276 0.00236 0.00011 0.00004 -0.00064 -0.00218 0.00027 -0.00140 0.00204 0.00221 0.00010 0.00027 0.00281 0.00193 0.00035 0.00246 0.00158 -0.00001 0.00088 0.00295 -0.00085 -0.00109 0.00146 -0.00234 -0.00105 -0.00297 -0.00297 0.00196 0.00247 0.00243 -0.00001 0.00008 -0.00371 0.00076 -0.00240 0.00007 -0.00014 0.00082 -0.00011 0.00002 0.00003 0.00012 0.00001 -0.00116 0.00026 0.00019 -0.00009 0.00326 0.00002 -0.00005 0.00045 -0.00022 -0.00148 0.00080 -0.00090 -0.00068 -0.00012 0.00061 0.00139 0.00008 -0.00012 0.00122 0.00006 -0.00012 0.00284 -0.00016 -0.00000 0.00053 -0.00302 -0.00070 -0.00056 -0.00011 0.00096 -0.00132 0.00166 0.00019 0.00009 0.00010 0.00039 0.00015 0.00003 0.00276 0.00236 0.00011 0.00004 -0.00064 -0.00218 0.00027 -0.00140 0.00204 0.00220 0.00010 0.00027 0.00281 0.00193 0.00035 0.00245 0.00158 -0.00001 0.00088 0.00295 -0.00085 -0.00109 0.00146 -0.00234 -0.00105 -0.00297 -0.00297 0.00196 0.00247 0.00243 1.83588 1.83323 3.55661 3.70781 3.88608 1.83151 1.83482 3.13223 1.89001 1.81662 1.86416 1.85130 1.81706 3.46700 3.31004 1.85306 1.83719 3.77361 1.81670 1.82780 1.80662 1.57687 2.79975 2.55757 2.28660 1.74610 1.86752 1.79151 2.14507 1.87222 2.68235 1.86806 1.76890 1.79379 2.63295 1.86898 1.78603 1.83563 2.56316 1.81838 1.73154 1.87438 1.37288 2.26248 2.29913 2.95417 2.92146 3.23813 3.00764 -1.26607 0.37440 1.38573 -0.43071 -1.24386 0.59295 -0.45685 -2.56000 2.88022 -1.25272 -0.31828 1.53400 2.11288 -2.31803 1.65924 0.27912 -2.16493 -0.16534 -1.54546 2.29367 1.05280 -2.94836 -1.09392 0.59484 2.96280 -0.68910 1.24125 0.74962 -1.20113 1.17064 -0.62268 -2.95888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.005136 0.001438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.999432e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 305.9579222512 18 18 18 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) -0.0159014081 0.000000 0.971511 0.000000 0.970063 1.537547 0.000000 3.581020 2.953148 3.285832 0.000000 2.884467 3.280279 2.585019 3.862942 0.000000 3.382429 3.200344 3.504552 3.284106 2.151193 0.000000 2.916134 3.221152 2.057694 3.102374 2.060954 3.476010 0.000000 3.714588 4.068146 2.785140 3.730431 2.810502 4.365260 0.961302 0.000000 2.895684 1.961686 3.216955 2.109413 4.176068 3.081951 4.140989 4.991689 0.000000 3.165246 2.376330 3.492735 2.294527 3.794052 2.295824 4.156269 5.056969 0.979605 0.000000 3.184394 3.189880 2.432685 2.237132 2.439846 3.223565 0.986455 1.565868 3.626149 3.628588 0.000000 3.570205 2.611064 4.015027 2.870345 5.076498 3.823202 5.085784 5.923870 0.961540 1.563114 4.568203 0.000000 2.780777 3.102673 2.816918 4.072345 0.971018 1.657075 2.877869 3.710028 3.920154 3.424433 3.129055 4.732830 0.000000 1.884041 2.312391 2.124535 3.958724 1.509600 2.103871 2.869147 3.749108 3.489969 3.189412 3.182770 4.260050 0.980494 0.000000 3.931102 3.486991 3.488333 0.969152 3.494189 3.110554 2.716979 3.261009 2.892414 2.822601 1.751461 3.714237 3.853382 3.952656 0.000000 4.036206 3.584539 3.750423 1.512288 3.224820 2.371110 3.064633 3.731794 2.826188 2.429428 2.214178 3.631252 3.417730 3.668539 0.972248 0.000000 3.901841 3.479012 4.040148 2.952110 3.039201 1.000205 3.997263 4.865781 2.747939 1.835270 3.511900 3.382388 2.643577 2.968714 2.860228 1.995181 0.000000 4.746931 4.347721 4.939808 3.811994 3.662881 1.581038 4.840393 5.680222 3.527040 2.558646 4.375665 4.012008 3.170380 3.622672 3.666559 2.730124 0.961343 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.0067,-1.3557,-1.3601;.0907,-1.095,-1.552;1.4911,-.5185,-1.2864;-1.0264,1.5491,-.8579;1.5499,-.3633,1.2933;-.5683,-.6404,1.5466;1.9487,1.1005,-.1016;2.6358,1.768,-.1823;-1.7233,-.3922,-1.3;-1.871,-.5205,-.3401;1.0835,1.574,-.1146;-2.4894,-.7509,-1.7571;1.0011,-1.1553,1.4135;1.0259,-1.5455,.5143;-.6162,1.9966,-.1024;-.9924,1.5148,.6536;-1.4841,-.2543,1.4341;-1.9928,-.4885,2.2154; 1.7272477 1.4364733 1.3841351 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= 204 RedAO= T EigKep= 4.49D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.845004526183 -458.845004526 1 4.573722071434e+02 -1.697187364302e+03 4.750281317895e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5449 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929612. 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= 20910 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.65D+01 1.32D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.82D+00 2.48D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.48D-02 1.43D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.79D-05 9.98D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.14D-08 2.42D-05. 25 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.61D-11 5.74D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.25D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 298 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.451 1.061 49.343 0.036 0.182 51.558 64.357 2.260 58.076 0.124 0.208 61.273 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1334.400S Fri Sep 30 02:11:07 2022 -19.14948 -19.14382 -19.13413 -19.13119 -19.12053 -19.11037 -1.04392 -1.03062 -1.02656 -1.01726 -1.00782 -0.99624 -0.57102 -0.55428 -0.54997 -0.53449 -0.52312 -0.52100 -0.44213 -0.43569 -0.41263 -0.40478 -0.39217 -0.36859 -0.34472 -0.34236 -0.33210 -0.32841 -0.32161 -0.30289 -0.00702 0.02576 0.03323 0.06688 0.07725 0.08867 0.10526 0.11372 0.12269 0.14089 0.14394 0.15607 0.16223 0.17416 0.17847 0.18383 0.19310 0.20170 0.20690 0.21448 0.23537 0.23762 0.24573 0.24740 0.25053 0.25266 0.26209 0.26944 0.27641 0.28362 0.31880 0.35109 0.38853 0.41533 0.45338 0.46308 0.50568 0.50857 0.51169 0.52481 0.53042 0.54016 0.56317 0.57101 0.59870 0.61752 0.62330 0.64830 0.87666 0.91697 0.92808 0.94041 0.95410 0.95842 0.97094 0.99336 1.00224 1.01535 1.01694 1.03320 1.04564 1.05399 1.06281 1.07546 1.09249 1.11568 1.19951 1.24554 1.26404 1.28731 1.29584 1.31042 1.32473 1.33821 1.35243 1.35687 1.38448 1.39433 1.43741 1.45226 1.47070 1.51962 1.54091 1.54619 1.56270 1.57147 1.60976 1.63343 1.65217 1.71304 1.72510 1.74168 1.79082 1.79939 1.82063 1.83615 2.00544 2.02046 2.03381 2.07706 2.10511 2.15143 2.17182 2.21948 2.28539 2.29761 2.34395 2.39297 2.45278 2.45515 2.47872 2.59780 2.61309 2.62849 2.63984 2.68974 2.72647 2.74621 2.84025 2.85827 3.04319 3.06922 3.07110 3.10421 3.11308 3.12361 3.12842 3.13784 3.15022 3.16767 3.18194 3.20355 3.28432 3.30041 3.31129 3.34935 3.36573 3.38714 3.63990 3.67151 3.68312 3.72395 3.72972 3.78243 3.87756 3.88997 3.90493 3.90798 3.94270 3.96200 4.97086 4.97697 4.98434 4.98618 5.04316 5.05725 5.34940 5.39785 5.40619 5.42529 5.43922 5.45218 5.61022 5.61455 5.63157 5.64484 5.66204 5.68316 49.87557 49.89235 49.90528 49.90740 49.92336 49.94557 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.639811 0.364596 0.319922 0.295429 0.315341 0.437020 -0.764522 0.309758 -0.693514 0.360754 0.412624 0.303494 -0.615586 0.328422 -0.579342 0.316166 -0.789270 0.318518 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.044708 -0.042141 -0.029266 0.028177 0.032254 -0.033732 0.00000 -9.98366303e-01 4.34236263e-01 1.57650663e-01 5.54507404e+01 1.06067436e+00 4.93428570e+01 3.63040332e-02 1.82127597e-01 5.15582524e+01 -2.2476 -1.6531 -0.0006 0.0001 0.0003 6.7221 71.5427 83.0488 87.8334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.5412 83.0484 87.8333 109.0699 121.3194 158.5117 184.2945 190.8737 224.4676 248.7760 251.9863 263.1484 299.5107 308.6290 320.4929 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3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0356,-1.4119,1.2797;-.1079,-1.1964,1.4712;-1.491,-.5555,1.2708;1.0913,1.4481,.933;-1.5868,-.226,-1.2913;.5157,-.5584,-1.6023;-1.9101,1.154,.2049;-2.5714,1.8379,.3426;1.7257,-.5413,1.2321;1.8528,-.6102,.2633;-1.0283,1.5955,.2329;2.486,-.956,1.6499;-1.0687,-1.0266,-1.4741;-1.0925,-1.475,-.6025;.6849,1.9591,.2168;1.0311,1.5163,-.5765;1.4464,-.2126,-1.4817;1.9335,-.4113,-2.2864; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 305.9579222512 18 18 18 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) -0.0159014081 0.000000 0.971511 0.000000 0.970063 1.537547 0.000000 3.581020 2.953148 3.285832 0.000000 2.884467 3.280279 2.585019 3.862942 0.000000 3.382429 3.200344 3.504552 3.284106 2.151193 0.000000 2.916134 3.221152 2.057694 3.102374 2.060954 3.476010 0.000000 3.714588 4.068146 2.785140 3.730431 2.810502 4.365260 0.961302 0.000000 2.895684 1.961686 3.216955 2.109413 4.176068 3.081951 4.140989 4.991689 0.000000 3.165246 2.376330 3.492735 2.294527 3.794052 2.295824 4.156269 5.056969 0.979605 0.000000 3.184394 3.189880 2.432685 2.237132 2.439846 3.223565 0.986455 1.565868 3.626149 3.628588 0.000000 3.570205 2.611064 4.015027 2.870345 5.076498 3.823202 5.085784 5.923870 0.961540 1.563114 4.568203 0.000000 2.780777 3.102673 2.816918 4.072345 0.971018 1.657075 2.877869 3.710028 3.920154 3.424433 3.129055 4.732830 0.000000 1.884041 2.312391 2.124535 3.958724 1.509600 2.103871 2.869147 3.749108 3.489969 3.189412 3.182770 4.260050 0.980494 0.000000 3.931102 3.486991 3.488333 0.969152 3.494189 3.110554 2.716979 3.261009 2.892414 2.822601 1.751461 3.714237 3.853382 3.952656 0.000000 4.036206 3.584539 3.750423 1.512288 3.224820 2.371110 3.064633 3.731794 2.826188 2.429428 2.214178 3.631252 3.417730 3.668539 0.972248 0.000000 3.901841 3.479012 4.040148 2.952110 3.039201 1.000205 3.997263 4.865781 2.747939 1.835270 3.511900 3.382388 2.643577 2.968714 2.860228 1.995181 0.000000 4.746931 4.347721 4.939808 3.811994 3.662881 1.581038 4.840393 5.680222 3.527040 2.558646 4.375665 4.012008 3.170380 3.622672 3.666559 2.730124 0.961343 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.0067,-1.3557,-1.3601;.0907,-1.095,-1.552;1.4911,-.5185,-1.2864;-1.0264,1.5491,-.8579;1.5499,-.3633,1.2933;-.5683,-.6404,1.5466;1.9487,1.1005,-.1016;2.6358,1.768,-.1823;-1.7233,-.3922,-1.3;-1.871,-.5205,-.3401;1.0835,1.574,-.1146;-2.4894,-.7509,-1.7571;1.0011,-1.1553,1.4135;1.0259,-1.5455,.5143;-.6162,1.9966,-.1024;-.9924,1.5148,.6536;-1.4841,-.2543,1.4341;-1.9928,-.4885,2.2154; 1.7272477 1.4364733 1.3841351 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= 204 RedAO= T EigKep= 4.49D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.845004526179 -458.845004526 1 4.573722005675e+02 -1.697187362046e+03 4.750281361096e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT28.600S Fri Sep 30 02:11:11 2022 -19.14948 -19.14382 -19.13413 -19.13119 -19.12053 -19.11037 -1.04392 -1.03062 -1.02656 -1.01726 -1.00782 -0.99624 -0.57102 -0.55428 -0.54997 -0.53449 -0.52311 -0.52100 -0.44213 -0.43569 -0.41263 -0.40478 -0.39217 -0.36859 -0.34472 -0.34236 -0.33210 -0.32841 -0.32161 -0.30289 -0.00702 0.02576 0.03323 0.06688 0.07725 0.08867 0.10526 0.11372 0.12269 0.14089 0.14394 0.15607 0.16223 0.17416 0.17847 0.18383 0.19310 0.20170 0.20690 0.21448 0.23537 0.23762 0.24573 0.24740 0.25053 0.25266 0.26209 0.26944 0.27641 0.28362 0.31880 0.35109 0.38853 0.41533 0.45338 0.46308 0.50568 0.50857 0.51169 0.52481 0.53042 0.54016 0.56317 0.57101 0.59870 0.61752 0.62330 0.64830 0.87666 0.91697 0.92808 0.94041 0.95410 0.95842 0.97094 0.99336 1.00224 1.01535 1.01694 1.03320 1.04564 1.05399 1.06281 1.07546 1.09249 1.11568 1.19951 1.24554 1.26404 1.28731 1.29584 1.31042 1.32473 1.33821 1.35243 1.35687 1.38448 1.39433 1.43741 1.45226 1.47070 1.51962 1.54091 1.54619 1.56270 1.57147 1.60976 1.63343 1.65217 1.71304 1.72510 1.74168 1.79082 1.79939 1.82063 1.83615 2.00544 2.02046 2.03381 2.07706 2.10511 2.15143 2.17182 2.21948 2.28539 2.29761 2.34395 2.39297 2.45278 2.45515 2.47872 2.59780 2.61309 2.62849 2.63984 2.68974 2.72647 2.74621 2.84025 2.85827 3.04319 3.06922 3.07110 3.10421 3.11308 3.12361 3.12842 3.13784 3.15022 3.16767 3.18194 3.20355 3.28432 3.30041 3.31129 3.34935 3.36573 3.38714 3.63990 3.67151 3.68312 3.72395 3.72972 3.78243 3.87756 3.88997 3.90493 3.90798 3.94270 3.96200 4.97086 4.97697 4.98434 4.98618 5.04316 5.05725 5.34940 5.39785 5.40619 5.42529 5.43922 5.45218 5.61022 5.61455 5.63157 5.64484 5.66204 5.68316 49.87557 49.89235 49.90528 49.90740 49.92336 49.94557 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.639811 0.364596 0.319922 0.295429 0.315341 0.437020 -0.764522 0.309757 -0.693514 0.360754 0.412624 0.303494 -0.615586 0.328422 -0.579342 0.316166 -0.789270 0.318518 0.00000 -2.5376 1.1037 0.4007 2.7961 -30.0256 -46.7215 -38.9045 11.1244 -0.0610 -0.8395 8.5249 -8.1710 -0.3539 11.1244 -0.0610 -0.8395 -10.6282 -0.3630 6.8946 2.9711 6.9002 -3.0969 -24.3655 6.8918 0.5037 -3.2997 -405.6218 -433.4161 -332.4917 68.0441 10.5015 50.9336 -6.0270 -12.8525 -3.0637 -128.3647 -109.1972 -136.7398 1.7025 3.2405 30.0661 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-211 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8450045 RMSD=2.176e-09 Dipole=1.0104827,0.4091171,-0.1472994 Quadrupole=5.729971,-5.5486156,-0.1813555,-8.6531192,-0.7031529,0.4139402 PG=C01 [X(H12O6)] 0 -1.0356142901 -1.4119443027 1.2796635022 0 -0.1078712664 -1.1964256371 1.4711782326 0 -1.4910157697 -0.555467162 1.2708396112 0 1.0912934598 1.4480931882 0.9330286758 0 -1.5867782385 -0.2259964689 -1.2913078607 0 0.5156973112 -0.5584236303 -1.6023079532 0 -1.910050042 1.1540016101 0.2048983895 0 -2.571439279 1.8378832816 0.3426342067 0 1.7256753282 -0.5413078432 1.2321377034 0 1.8527823148 -0.6101569061 0.2632574483 0 -1.0283439893 1.5954808125 0.2329033041 0 2.485954641 -0.9560484519 1.6498993524 0 -1.0686729658 -1.0266420363 -1.4740916865 0 -1.0925306194 -1.4750361211 -0.6024600058 0 0.6848865868 1.9590715749 0.2167955407 0 1.0310595909 1.5162632004 -0.5765210162 0 1.4464213889 -0.2125543289 -1.4817354706 0 1.9334762322 -0.4113316139 -2.2863753529 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0356,-1.4119,1.2797;-.1079,-1.1964,1.4712;-1.491,-.5555,1.2708;1.0913,1.4481,.933;-1.5868,-.226,-1.2913;.5157,-.5584,-1.6023;-1.9101,1.154,.2049;-2.5714,1.8379,.3426;1.7257,-.5413,1.2321;1.8528,-.6102,.2633;-1.0283,1.5955,.2329;2.486,-.956,1.6499;-1.0687,-1.0266,-1.4741;-1.0925,-1.475,-.6025;.6849,1.9591,.2168;1.0311,1.5163,-.5765;1.4464,-.2126,-1.4817;1.9335,-.4113,-2.2864; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 305.9579222512 18 18 18 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) -0.0159014081 0.000000 0.971511 0.000000 0.970063 1.537547 0.000000 3.581020 2.953148 3.285832 0.000000 2.884467 3.280279 2.585019 3.862942 0.000000 3.382429 3.200344 3.504552 3.284106 2.151193 0.000000 2.916134 3.221152 2.057694 3.102374 2.060954 3.476010 0.000000 3.714588 4.068146 2.785140 3.730431 2.810502 4.365260 0.961302 0.000000 2.895684 1.961686 3.216955 2.109413 4.176068 3.081951 4.140989 4.991689 0.000000 3.165246 2.376330 3.492735 2.294527 3.794052 2.295824 4.156269 5.056969 0.979605 0.000000 3.184394 3.189880 2.432685 2.237132 2.439846 3.223565 0.986455 1.565868 3.626149 3.628588 0.000000 3.570205 2.611064 4.015027 2.870345 5.076498 3.823202 5.085784 5.923870 0.961540 1.563114 4.568203 0.000000 2.780777 3.102673 2.816918 4.072345 0.971018 1.657075 2.877869 3.710028 3.920154 3.424433 3.129055 4.732830 0.000000 1.884041 2.312391 2.124535 3.958724 1.509600 2.103871 2.869147 3.749108 3.489969 3.189412 3.182770 4.260050 0.980494 0.000000 3.931102 3.486991 3.488333 0.969152 3.494189 3.110554 2.716979 3.261009 2.892414 2.822601 1.751461 3.714237 3.853382 3.952656 0.000000 4.036206 3.584539 3.750423 1.512288 3.224820 2.371110 3.064633 3.731794 2.826188 2.429428 2.214178 3.631252 3.417730 3.668539 0.972248 0.000000 3.901841 3.479012 4.040148 2.952110 3.039201 1.000205 3.997263 4.865781 2.747939 1.835270 3.511900 3.382388 2.643577 2.968714 2.860228 1.995181 0.000000 4.746931 4.347721 4.939808 3.811994 3.662881 1.581038 4.840393 5.680222 3.527040 2.558646 4.375665 4.012008 3.170380 3.622672 3.666559 2.730124 0.961343 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.0067,-1.3557,-1.3601;.0907,-1.095,-1.552;1.4911,-.5185,-1.2864;-1.0264,1.5491,-.8579;1.5499,-.3633,1.2933;-.5683,-.6404,1.5466;1.9487,1.1005,-.1016;2.6358,1.768,-.1823;-1.7233,-.3922,-1.3;-1.871,-.5205,-.3401;1.0835,1.574,-.1146;-2.4894,-.7509,-1.7571;1.0011,-1.1553,1.4135;1.0259,-1.5455,.5143;-.6162,1.9966,-.1024;-.9924,1.5148,.6536;-1.4841,-.2543,1.4341;-1.9928,-.4885,2.2154; 1.7272477 1.4364733 1.3841351 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= 204 RedAO= T EigKep= 4.49D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.845004526179 -458.845004526 1 4.573722005675e+02 -1.697187362046e+03 4.750281361096e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.2377 171.30 0.0355 0.000 30 31 0.69887 -458.579024046 2 Singlet-A 7.7120 160.77 0.0765 0.000 29 31 0.68541 3 Singlet-A 7.8261 158.42 0.0092 0.000 28 31 0.68352 4 Singlet-A 7.9110 156.72 0.0360 0.000 27 31 0.62966 27 32 0.26910 5 Singlet-A 8.0071 154.84 0.0306 0.000 25 33 -0.14078 26 31 0.65277 26 32 -0.12806 6 Singlet-A 8.1057 152.96 0.0620 0.000 25 31 0.58986 26 31 -0.10694 26 33 -0.15100 30 32 -0.30113 7 Singlet-A 8.1590 151.96 0.0281 0.000 25 31 0.30368 30 32 0.62001 8 Singlet-A 8.4295 147.08 0.0010 0.000 30 33 0.68766 9 Singlet-A 8.5977 144.21 0.0088 0.000 27 31 -0.21346 27 32 0.33673 29 32 0.54936 10 Singlet-A 8.6882 142.70 0.0153 0.000 27 31 -0.19068 27 32 0.49610 28 32 -0.18817 29 32 -0.37171 11 Singlet-A 8.8143 140.66 0.0243 0.000 27 32 0.15962 28 32 0.66101 29 32 -0.11801 12 Singlet-A 8.8686 139.80 0.0099 0.000 24 31 0.20309 29 32 0.13697 29 33 0.64421 13 Singlet-A 8.9418 138.66 0.0059 0.000 24 31 0.61803 28 32 0.10136 28 33 -0.10957 29 33 -0.21929 14 Singlet-A 9.0077 137.64 0.0026 0.000 25 31 0.15543 25 32 0.14798 25 33 -0.17375 26 33 0.36348 28 33 0.51061 15 Singlet-A 9.0736 136.64 0.0166 0.000 24 31 -0.13137 25 31 0.13351 25 32 0.26491 25 33 0.11039 26 31 0.10214 26 32 0.30478 26 33 0.35078 28 33 -0.33517 16 Singlet-A 9.1143 136.03 0.0045 0.000 25 33 0.45281 26 31 0.16041 26 32 0.31147 26 33 -0.22391 28 33 0.29833 17 Singlet-A 9.1445 135.58 0.0653 0.000 30 34 0.63401 30 35 0.23329 18 Singlet-A 9.3290 132.90 0.0027 0.000 25 32 0.26980 26 32 -0.15650 27 33 0.60958 19 Singlet-A 9.3556 132.52 0.0054 0.000 25 32 0.41818 25 33 0.22028 26 32 -0.40945 27 33 -0.30218 20 Singlet-A 9.3910 132.03 0.0049 0.000 23 31 -0.12618 25 32 -0.31347 25 33 0.39390 26 32 -0.25122 26 33 0.37839 PT1300S Fri Sep 30 02:14:08 2022 -19.14948 -19.14382 -19.13413 -19.13119 -19.12053 -19.11037 -1.04392 -1.03062 -1.02656 -1.01726 -1.00782 -0.99624 -0.57102 -0.55428 -0.54997 -0.53449 -0.52311 -0.52100 -0.44213 -0.43569 -0.41263 -0.40478 -0.39217 -0.36859 -0.34472 -0.34236 -0.33210 -0.32841 -0.32161 -0.30289 -0.00702 0.02576 0.03323 0.06688 0.07725 0.08867 0.10526 0.11372 0.12269 0.14089 0.14394 0.15607 0.16223 0.17416 0.17847 0.18383 0.19310 0.20170 0.20690 0.21448 0.23537 0.23762 0.24573 0.24740 0.25053 0.25266 0.26209 0.26944 0.27641 0.28362 0.31880 0.35109 0.38853 0.41533 0.45338 0.46308 0.50568 0.50857 0.51169 0.52481 0.53042 0.54016 0.56317 0.57101 0.59870 0.61752 0.62330 0.64830 0.87666 0.91697 0.92808 0.94041 0.95410 0.95842 0.97094 0.99336 1.00224 1.01535 1.01694 1.03320 1.04564 1.05399 1.06281 1.07546 1.09249 1.11568 1.19951 1.24554 1.26404 1.28731 1.29584 1.31042 1.32473 1.33821 1.35243 1.35687 1.38448 1.39433 1.43741 1.45226 1.47070 1.51962 1.54091 1.54619 1.56270 1.57147 1.60976 1.63343 1.65217 1.71304 1.72510 1.74168 1.79082 1.79939 1.82063 1.83615 2.00544 2.02046 2.03381 2.07706 2.10511 2.15143 2.17182 2.21948 2.28539 2.29761 2.34395 2.39297 2.45278 2.45515 2.47872 2.59780 2.61309 2.62849 2.63984 2.68974 2.72647 2.74621 2.84025 2.85827 3.04319 3.06922 3.07110 3.10421 3.11308 3.12361 3.12842 3.13784 3.15022 3.16767 3.18194 3.20355 3.28432 3.30041 3.31129 3.34935 3.36573 3.38714 3.63990 3.67151 3.68312 3.72395 3.72972 3.78243 3.87756 3.88997 3.90493 3.90798 3.94270 3.96200 4.97086 4.97697 4.98434 4.98618 5.04316 5.05725 5.34940 5.39785 5.40619 5.42529 5.43922 5.45218 5.61022 5.61455 5.63157 5.64484 5.66204 5.68316 49.87557 49.89235 49.90528 49.90740 49.92336 49.94557 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.639811 0.364596 0.319922 0.295429 0.315341 0.437020 -0.764522 0.309757 -0.693514 0.360754 0.412624 0.303494 -0.615586 0.328422 -0.579342 0.316166 -0.789270 0.318518 0.00000 -2.5376 1.1037 0.4007 2.7961 -30.0256 -46.7215 -38.9045 11.1244 -0.0610 -0.8395 8.5249 -8.1710 -0.3539 11.1244 -0.0610 -0.8395 -10.6282 -0.3630 6.8946 2.9711 6.9002 -3.0969 -24.3655 6.8918 0.5037 -3.2997 -405.6218 -433.4161 -332.4917 68.0441 10.5015 50.9336 -6.0270 -12.8525 -3.0637 -128.3647 -109.1972 -136.7398 1.7025 3.2405 30.0661 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-211 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8450045 RMSD=2.176e-09 PG=C01 [X(H12O6)] 0 -1.0356142901 -1.4119443027 1.2796635022 0 -0.1078712664 -1.1964256371 1.4711782326 0 -1.4910157697 -0.555467162 1.2708396112 0 1.0912934598 1.4480931882 0.9330286758 0 -1.5867782385 -0.2259964689 -1.2913078607 0 0.5156973112 -0.5584236303 -1.6023079532 0 -1.910050042 1.1540016101 0.2048983895 0 -2.571439279 1.8378832816 0.3426342067 0 1.7256753282 -0.5413078432 1.2321377034 0 1.8527823148 -0.6101569061 0.2632574483 0 -1.0283439893 1.5954808125 0.2329033041 0 2.485954641 -0.9560484519 1.6498993524 0 -1.0686729658 -1.0266420363 -1.4740916865 0 -1.0925306194 -1.4750361211 -0.6024600058 0 0.6848865868 1.9590715749 0.2167955407 0 1.0310595909 1.5162632004 -0.5765210162 0 1.4464213889 -0.2125543289 -1.4817354706 0 1.9334762322 -0.4113316139 -2.2863753529 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0356,-1.4119,1.2797;-.1079,-1.1964,1.4712;-1.491,-.5555,1.2708;1.0913,1.4481,.933;-1.5868,-.226,-1.2913;.5157,-.5584,-1.6023;-1.9101,1.154,.2049;-2.5714,1.8379,.3426;1.7257,-.5413,1.2321;1.8528,-.6102,.2633;-1.0283,1.5955,.2329;2.486,-.956,1.6499;-1.0687,-1.0266,-1.4741;-1.0925,-1.475,-.6025;.6849,1.9591,.2168;1.0311,1.5163,-.5765;1.4464,-.2126,-1.4817;1.9335,-.4113,-2.2864; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 305.9579222512 18 18 18 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) -0.0159014081 0.000000 0.971511 0.000000 0.970063 1.537547 0.000000 3.581020 2.953148 3.285832 0.000000 2.884467 3.280279 2.585019 3.862942 0.000000 3.382429 3.200344 3.504552 3.284106 2.151193 0.000000 2.916134 3.221152 2.057694 3.102374 2.060954 3.476010 0.000000 3.714588 4.068146 2.785140 3.730431 2.810502 4.365260 0.961302 0.000000 2.895684 1.961686 3.216955 2.109413 4.176068 3.081951 4.140989 4.991689 0.000000 3.165246 2.376330 3.492735 2.294527 3.794052 2.295824 4.156269 5.056969 0.979605 0.000000 3.184394 3.189880 2.432685 2.237132 2.439846 3.223565 0.986455 1.565868 3.626149 3.628588 0.000000 3.570205 2.611064 4.015027 2.870345 5.076498 3.823202 5.085784 5.923870 0.961540 1.563114 4.568203 0.000000 2.780777 3.102673 2.816918 4.072345 0.971018 1.657075 2.877869 3.710028 3.920154 3.424433 3.129055 4.732830 0.000000 1.884041 2.312391 2.124535 3.958724 1.509600 2.103871 2.869147 3.749108 3.489969 3.189412 3.182770 4.260050 0.980494 0.000000 3.931102 3.486991 3.488333 0.969152 3.494189 3.110554 2.716979 3.261009 2.892414 2.822601 1.751461 3.714237 3.853382 3.952656 0.000000 4.036206 3.584539 3.750423 1.512288 3.224820 2.371110 3.064633 3.731794 2.826188 2.429428 2.214178 3.631252 3.417730 3.668539 0.972248 0.000000 3.901841 3.479012 4.040148 2.952110 3.039201 1.000205 3.997263 4.865781 2.747939 1.835270 3.511900 3.382388 2.643577 2.968714 2.860228 1.995181 0.000000 4.746931 4.347721 4.939808 3.811994 3.662881 1.581038 4.840393 5.680222 3.527040 2.558646 4.375665 4.012008 3.170380 3.622672 3.666559 2.730124 0.961343 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.0067,-1.3557,-1.3601;.0907,-1.095,-1.552;1.4911,-.5185,-1.2864;-1.0264,1.5491,-.8579;1.5499,-.3633,1.2933;-.5683,-.6404,1.5466;1.9487,1.1005,-.1016;2.6358,1.768,-.1823;-1.7233,-.3922,-1.3;-1.871,-.5205,-.3401;1.0835,1.574,-.1146;-2.4894,-.7509,-1.7571;1.0011,-1.1553,1.4135;1.0259,-1.5455,.5143;-.6162,1.9966,-.1024;-.9924,1.5148,.6536;-1.4841,-.2543,1.4341;-1.9928,-.4885,2.2154; 1.7272477 1.4364733 1.3841351 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= 342 RedAO= T EigKep= 3.19D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.849761019335 -458.863706477434 -0.013945458099 -458.863805126059 -0.000098648626 -458.863867955691 -0.000062829631 -458.863879828537 -0.000011872846 -458.863880093934 -0.000000265397 -458.863880125356 -0.000000031422 -458.863880130746 -0.000000005390 -458.863880130764 -0.000000000018 -458.863880131 9 4.573197250267e+02 -1.697266857951e+03 4.751412319505e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT478S Fri Sep 30 02:15:10 2022 -19.14732 -19.14149 -19.13217 -19.13043 -19.11995 -19.11037 -1.04083 -1.02762 -1.02373 -1.01488 -1.00540 -0.99430 -0.56765 -0.55105 -0.54680 -0.53230 -0.52140 -0.51913 -0.44090 -0.43449 -0.41167 -0.40416 -0.39237 -0.36881 -0.34321 -0.34084 -0.33086 -0.32795 -0.32134 -0.30336 -0.00680 0.02485 0.03272 0.06613 0.07632 0.08815 0.10577 0.11393 0.12156 0.14056 0.14335 0.15569 0.16075 0.17276 0.17675 0.18213 0.19051 0.19826 0.20464 0.21210 0.23280 0.23453 0.24366 0.24564 0.24840 0.25051 0.25807 0.26679 0.27174 0.27919 0.30769 0.33175 0.37598 0.39669 0.42004 0.44412 0.45013 0.48185 0.49393 0.49852 0.50609 0.51559 0.52381 0.52741 0.54164 0.54968 0.56829 0.57536 0.60257 0.62442 0.64937 0.66637 0.67290 0.68015 0.69670 0.71189 0.72081 0.74566 0.77817 0.78628 0.79290 0.81987 0.83053 0.83903 0.84202 0.86824 0.88457 0.88651 0.89924 0.90141 0.90771 0.91316 0.92229 0.94451 0.95986 0.96912 0.98364 0.99374 1.01509 1.01772 1.03110 1.04862 1.04946 1.05474 1.07303 1.07829 1.08726 1.10262 1.11388 1.11650 1.13156 1.14198 1.16793 1.17440 1.19572 1.21328 1.21761 1.24934 1.26175 1.27313 1.27668 1.29979 1.32420 1.32907 1.33750 1.36504 1.37266 1.38322 1.42799 1.43100 1.46031 1.47306 1.48606 1.49884 1.51219 1.54899 1.56724 1.59198 1.61641 1.63032 1.67202 1.68527 1.72304 1.77465 1.83257 1.83486 1.86112 1.87009 1.90763 1.93947 1.95734 2.01649 2.03978 2.04812 2.12917 2.18182 2.21320 2.27089 2.64113 2.65591 2.66953 2.69754 2.72997 2.77341 2.80327 2.86200 2.88662 2.91982 2.95967 2.97618 3.08443 3.10014 3.12967 3.15465 3.16922 3.20338 3.22963 3.25409 3.27589 3.29865 3.31649 3.33270 3.35178 3.36377 3.39424 3.39971 3.41773 3.42094 3.43950 3.44906 3.45706 3.46954 3.47530 3.48592 3.49355 3.51940 3.52029 3.54326 3.56995 3.61751 3.79408 3.80595 3.82304 3.85624 3.88939 3.89429 4.00985 4.03508 4.04662 4.07603 4.09936 4.12033 4.13040 4.16722 4.18622 4.22027 4.24624 4.30260 4.31307 4.32399 4.34235 4.36875 4.38647 4.40785 4.60010 4.62783 4.64355 4.67793 4.68746 4.71002 4.80370 4.83272 4.83646 4.84776 4.86399 4.88158 5.01295 5.03250 5.04217 5.04986 5.06139 5.09697 5.14565 5.16727 5.17698 5.18729 5.20871 5.21948 5.22876 5.23986 5.25099 5.25923 5.28570 5.29527 5.30421 5.31459 5.33314 5.35965 5.37272 5.39682 5.41715 5.43063 5.44068 5.46557 5.47279 5.48203 5.50606 5.51799 5.55745 5.58690 5.59812 5.59983 5.60664 5.63038 5.63784 5.64323 5.71028 5.74040 5.75417 5.76094 5.77532 5.79013 5.81167 5.86206 6.90769 6.96230 6.97570 6.98575 6.99059 7.01299 7.03209 7.03798 7.04476 7.05829 7.08239 7.11810 14.33041 14.33602 14.34311 14.36904 14.37766 14.38515 14.39111 14.40104 14.40614 14.40979 14.42183 14.43737 14.44754 14.45445 14.46440 14.46941 14.48033 14.49054 14.65425 14.65950 14.66736 14.67399 14.69166 14.71477 15.03979 15.05191 15.06711 15.09450 15.09898 15.10906 49.97486 49.99933 50.02607 50.04363 50.04978 50.05977 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.621539 0.343981 0.290080 0.267993 0.274010 0.483121 -0.692536 0.268145 -0.629538 0.357471 0.435247 0.262452 -0.608407 0.317553 -0.567103 0.288166 -0.738264 0.269167 -0.00000 -2.3858 1.0191 0.3810 2.6221 -30.1392 -45.8989 -38.5579 10.4840 -0.0307 -0.7719 8.0594 -7.7003 -0.3592 10.4840 -0.0307 -0.7719 -9.5551 -0.3297 6.8457 3.2598 6.5297 -3.0197 -23.8395 6.1180 0.2656 -3.1031 -407.2057 -425.4437 -330.9731 66.4053 9.5092 47.3871 -5.2375 -11.4932 -3.2651 -128.4374 -108.5894 -134.6429 2.0497 2.7854 28.3681 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-211 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8638801 RMSD=8.663e-09 Dipole=0.9497418,0.3774559,-0.1406465 Quadrupole=5.4195288,-5.2270244,-0.1925044,-8.1571259,-0.6439696,0.3765935 PG=C01 [X(H12O6)] 0 -1.0356142901 -1.4119443027 1.2796635022 0 -0.1078712664 -1.1964256371 1.4711782326 0 -1.4910157697 -0.555467162 1.2708396112 0 1.0912934598 1.4480931882 0.9330286758 0 -1.5867782385 -0.2259964689 -1.2913078607 0 0.5156973112 -0.5584236303 -1.6023079532 0 -1.910050042 1.1540016101 0.2048983895 0 -2.571439279 1.8378832816 0.3426342067 0 1.7256753282 -0.5413078432 1.2321377034 0 1.8527823148 -0.6101569061 0.2632574483 0 -1.0283439893 1.5954808125 0.2329033041 0 2.485954641 -0.9560484519 1.6498993524 0 -1.0686729658 -1.0266420363 -1.4740916865 0 -1.0925306194 -1.4750361211 -0.6024600058 0 0.6848865868 1.9590715749 0.2167955407 0 1.0310595909 1.5162632004 -0.5765210162 0 1.4464213889 -0.2125543289 -1.4817354706 0 1.9334762322 -0.4113316139 -2.2863753529