Gaussian 16 GINC-CIBELES2-070 LAMSABHI Optimization 6Agua-solo CONF32 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:-1.1992,-1.3392,1.5892;-1.6219,-1.1561,2.4289;-1.5772,-.7042,.9575;-2.6511,.9409,-.668;-.6905,-1.3477,-2.4141;1.1046,.6784,1.3105;.1329,2.2173,.8991;-.2502,2.6495,1.6629;1.9565,-.7162,-1.1791;1.8263,-.5938,-.2008;-.6098,1.7948,.4317;2.6138,-.0687,-1.437;-.4299,-.445,-2.2217;.506,-.5141,-1.8845;-1.8188,.6243,-.3124;-1.3133,.2272,-1.0829;1.4196,-.2416,1.3637;.6155,-.7569,1.5479; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212853/Gau-23477.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212853/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF32 #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 CONF32 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 3 4 5 6 6 7 7 9 9 9 10 11 13 13 15 17 2 3 18 15 15 13 7 17 8 11 10 12 14 17 15 14 16 16 18 0.9578 0.9722 1.9063 1.8536 0.9589 0.959 1.8659 0.9738 0.9576 0.9739 0.9945 0.958 1.6255 1.6544 1.84 0.9972 1.5903 1.0034 0.9727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 7 6 6 8 10 10 12 5 5 14 3 3 3 4 4 11 6 6 10 1 1 1 1 3 6 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 18 3 18 18 15 17 8 11 11 12 14 14 14 16 16 4 11 16 11 16 16 10 18 18 17 105.8523 112.379 99.0083 164.5699 163.6545 113.8753 98.3457 105.8752 105.7476 107.1433 114.2935 104.9264 112.9928 107.9716 127.1478 95.3457 100.1806 120.684 106.4531 103.3692 103.2369 104.0899 105.6382 162.3473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 9 7 9 13 9 7 9 13 10 11 14 16 10 11 14 16 17 15 13 15 17 15 13 15 4 9 1 6 4 9 1 6 -1 -1 -1 -1 -2 -2 -2 -2 171.8445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.4053 173.372 175.9679 182.8921 170.0485 181.7982 181.963 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 18 2 3 1 1 1 17 17 7 7 6 6 6 8 8 8 10 10 12 12 12 12 14 14 5 5 5 14 14 14 6 10 1 1 1 1 3 3 3 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 3 3 18 18 15 15 15 7 7 17 17 15 15 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 15 15 18 18 15 15 17 17 4 11 16 8 11 10 18 3 4 16 3 4 16 5 16 5 16 6 18 6 18 3 4 11 3 4 11 1 1 123.9106 7.4396 -103.7961 7.5728 -178.9214 -43.3681 61.2724 118.7709 7.2232 62.9389 -47.2155 35.9027 174.9329 -64.7586 -79.19 59.8401 -179.8514 -103.409 15.3547 139.9017 -101.3347 59.3235 167.0928 -60.7761 46.9932 52.416 -81.5617 149.6604 -62.2043 163.8181 35.0401 31.7374 -76.6485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 297.3938366529 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= 3.47D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 20 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00145 0.00255 0.00419 0.00531 0.00662 0.00892 0.01101 0.01425 0.01584 0.02248 0.02521 0.02739 0.03000 0.03568 0.03871 0.04847 0.05170 0.05275 0.05461 0.06048 0.06488 0.06533 0.07000 0.07567 0.08110 0.08705 0.08838 0.09485 0.10226 0.10634 0.11218 0.13428 0.16209 0.18461 0.19482 0.45644 0.46910 0.48188 0.49646 0.50423 0.51510 0.53053 0.55712 0.55761 0.55943 0.56004 0.59943 -1.31023036e-07 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 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 1.81591 1.84323 3.59289 3.53432 1.81766 1.81778 3.53627 1.84281 1.81578 1.84531 1.87745 1.81592 3.17606 3.19778 3.50973 1.87559 3.11900 1.88780 1.84142 1.86204 2.19157 1.80327 2.80728 2.80217 2.21422 1.77652 1.86228 1.86177 1.87860 2.14566 1.83788 2.04303 1.91523 2.22500 1.61369 1.75576 2.10435 1.85636 1.85861 1.85829 1.80970 1.89360 2.78282 2.98333 2.90703 2.99508 3.05298 3.13981 3.00056 3.17383 3.17256 2.72500 0.38579 -2.17364 -0.04181 2.94735 -1.02484 0.84759 2.36994 0.24830 1.03482 -0.96115 0.65627 3.05319 -1.09925 -1.65402 0.74291 2.87365 -1.91749 0.24850 2.19894 -1.91826 1.23160 3.14120 -1.07149 0.83811 0.96979 -1.38225 2.62229 -1.10020 2.83094 0.55229 0.72739 -1.24317 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 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 -0.00001 -0.00000 -0.00001 -0.00001 -0.00027 0.00011 -0.00001 -0.00002 -0.00018 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00033 -0.00015 -0.00033 0.00001 0.00020 -0.00007 -0.00000 0.00002 -0.00005 -0.00005 -0.00025 -0.00002 -0.00057 -0.00034 -0.00005 0.00004 0.00007 -0.00023 0.00006 0.00090 0.00033 0.00010 0.00008 -0.00040 0.00017 0.00001 -0.00007 0.00005 0.00005 0.00023 0.00013 -0.00039 0.00044 -0.00007 -0.00004 -0.00011 0.00007 -0.00044 -0.00020 0.00092 0.00100 -0.00019 -0.00025 -0.00110 -0.00069 -0.00079 -0.00021 0.00061 -0.00024 -0.00053 -0.00013 0.00019 0.00025 0.00079 0.00111 0.00117 -0.00075 0.00058 -0.00053 0.00081 -0.00098 -0.00088 -0.00068 -0.00058 0.00056 0.00064 0.00054 -0.00040 -0.00033 -0.00043 -0.00007 -0.00025 -0.00000 -0.00000 -0.00043 -0.00007 -0.00001 0.00000 -0.00012 0.00001 -0.00000 0.00001 0.00003 -0.00000 -0.00055 -0.00007 -0.00019 0.00007 0.00001 -0.00002 0.00002 0.00002 0.00007 0.00013 -0.00009 0.00003 -0.00015 0.00016 0.00002 -0.00006 -0.00026 0.00011 0.00005 -0.00005 0.00016 -0.00010 -0.00003 0.00007 -0.00013 0.00010 0.00013 -0.00001 -0.00000 -0.00010 -0.00004 0.00027 -0.00029 -0.00001 -0.00027 0.00006 0.00004 0.00022 0.00007 0.00027 0.00009 -0.00018 0.00003 0.00010 -0.00019 -0.00005 0.00018 0.00010 -0.00007 0.00005 0.00000 -0.00022 -0.00006 0.00007 -0.00015 0.00000 -0.00005 -0.00003 0.00015 0.00017 0.00014 0.00014 0.00018 0.00018 0.00007 0.00006 0.00003 -0.00003 -0.00003 -0.00006 -0.00011 -0.00005 -0.00001 -0.00001 -0.00070 0.00004 -0.00002 -0.00002 -0.00030 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00088 -0.00022 -0.00052 0.00008 0.00021 -0.00009 0.00002 0.00004 0.00002 0.00007 -0.00033 0.00001 -0.00072 -0.00018 -0.00003 -0.00002 -0.00019 -0.00013 0.00011 0.00085 0.00049 0.00000 0.00005 -0.00032 0.00004 0.00011 0.00007 0.00004 0.00005 0.00013 0.00009 -0.00012 0.00014 -0.00008 -0.00031 -0.00004 0.00011 -0.00022 -0.00012 0.00119 0.00109 -0.00037 -0.00023 -0.00100 -0.00088 -0.00084 -0.00002 0.00071 -0.00031 -0.00048 -0.00013 -0.00003 0.00018 0.00086 0.00096 0.00117 -0.00081 0.00055 -0.00038 0.00098 -0.00083 -0.00074 -0.00049 -0.00040 0.00063 0.00070 0.00057 -0.00043 -0.00036 -0.00049 -0.00018 -0.00030 1.81590 1.84321 3.59219 3.53435 1.81764 1.81776 3.53597 1.84283 1.81578 1.84533 1.87746 1.81591 3.17518 3.19756 3.50920 1.87567 3.11921 1.88771 1.84144 1.86208 2.19159 1.80334 2.80695 2.80218 2.21350 1.77634 1.86225 1.86175 1.87841 2.14553 1.83798 2.04388 1.91573 2.22501 1.61374 1.75543 2.10439 1.85648 1.85868 1.85832 1.80974 1.89372 2.78291 2.98321 2.90718 2.99499 3.05267 3.13977 3.00067 3.17361 3.17244 2.72619 0.38689 -2.17401 -0.04204 2.94635 -1.02572 0.84676 2.36992 0.24900 1.03452 -0.96164 0.65614 3.05317 -1.09906 -1.65316 0.74386 2.87482 -1.91829 0.24905 2.19856 -1.91728 1.23076 3.14046 -1.07198 0.83772 0.97043 -1.38155 2.62286 -1.10063 2.83058 0.55180 0.72721 -1.24346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.001274 0.000398 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.549783e-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 3 4 5 6 6 7 7 9 9 9 10 11 13 13 15 17 2 3 18 15 15 13 7 17 8 11 10 12 14 17 15 14 16 16 18 0.9609 0.9754 1.9013 1.8703 0.9619 0.9619 1.8713 0.9752 0.9609 0.9765 0.9935 0.9609 1.6807 1.6922 1.8573 0.9925 1.6505 0.999 0.9744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 7 6 6 8 10 10 12 5 5 14 3 3 3 4 4 11 6 6 10 1 1 1 1 3 6 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 18 3 18 18 15 17 8 11 11 12 14 14 14 16 16 4 11 16 11 16 16 10 18 18 17 106.6872 125.5676 103.3198 160.8453 160.5528 126.8653 101.7873 106.7006 106.6716 107.6359 122.9372 105.3025 117.0572 109.7349 127.4833 92.4576 100.5974 120.5705 106.3618 106.4907 106.472 103.6879 108.4951 159.4437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 9 7 9 13 9 7 9 10 11 14 16 10 11 14 17 15 13 15 17 15 13 4 9 1 6 4 9 1 -1 -1 -1 -1 -2 -2 -2 170.9323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.5608 171.6054 174.9226 179.8978 171.9196 181.8471 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 2 18 2 3 1 1 1 17 17 7 7 6 6 6 8 8 8 10 10 12 12 12 12 14 14 5 5 5 14 14 14 6 1 1 1 1 3 3 3 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 3 3 18 18 15 15 15 7 7 17 17 15 15 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 15 15 18 15 15 17 17 4 11 16 8 11 10 18 3 4 16 3 4 16 5 16 5 16 6 18 6 18 3 4 11 3 4 11 1 156.1312 22.1044 -124.5404 -2.3955 168.8707 -58.7191 48.5634 135.7878 14.2263 59.2909 -55.0701 37.6014 174.9352 -62.9823 -94.7683 42.5654 164.6479 -109.8639 14.2378 125.99 -109.9083 70.5653 179.9772 -61.3916 48.0203 55.565 -79.1971 150.2459 -63.0368 162.2011 31.6441 41.6764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0143636813 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:-1.1992,-1.3392,1.5892;-1.6219,-1.1561,2.4289;-1.5772,-.7042,.9575;-2.6511,.9409,-.668;-.6905,-1.3477,-2.4141;1.1046,.6784,1.3105;.1329,2.2173,.8991;-.2502,2.6495,1.6629;1.9565,-.7162,-1.1791;1.8263,-.5938,-.2008;-.6098,1.7948,.4317;2.6138,-.0687,-1.437;-.4299,-.445,-2.2217;.506,-.5142,-1.8845;-1.8188,.6243,-.3124;-1.3133,.2272,-1.0829;1.4196,-.2416,1.3637;.6155,-.7569,1.5479; 0.000000 0.957776 0.000000 0.972174 1.539853 0.000000 3.521634 3.879105 2.549903 0.000000 4.035456 4.935438 3.545132 3.482879 0.000000 3.075023 3.471318 3.037807 4.253157 4.604347 0.000000 3.859939 4.098688 3.385681 3.440351 4.936006 1.865933 0.000000 4.100720 4.117172 3.675046 3.757301 5.726554 2.417667 0.957598 0.000000 4.243796 5.100599 4.129438 4.923164 2.988398 2.978043 4.031095 4.926925 0.000000 3.593474 4.372805 3.596880 4.756151 3.435306 2.103134 3.461113 4.278326 0.994519 0.000000 3.392469 3.704150 2.730781 2.470972 4.240284 2.226614 0.973939 1.541359 3.935152 3.469811 0.000000 5.030952 5.836817 4.868446 5.415729 3.675451 3.222471 4.103368 5.019983 0.958021 1.556932 4.166025 0.000000 3.989212 4.853252 3.389772 3.044394 0.959002 4.011649 4.140527 4.969768 2.618324 3.032619 3.476989 3.165721 0.000000 3.956618 4.852367 3.528868 3.683015 1.551388 3.462471 3.917714 4.812996 1.625536 2.141140 3.455570 2.200353 0.997225 0.000000 2.802737 3.274650 1.853643 0.958854 3.094954 3.344190 2.795502 3.234862 4.098933 3.844890 1.840013 4.625267 2.591845 3.028597 0.000000 3.099451 3.787002 2.258409 1.572043 2.154086 3.431987 3.159189 3.812820 3.404540 3.362924 2.290500 3.954121 1.590273 2.121802 1.003442 0.000000 2.848448 3.349899 3.059383 4.700758 4.466276 0.973833 2.813784 3.352041 2.641846 1.654391 3.022199 3.049534 4.039446 3.385239 3.747895 3.697904 0.000000 1.906275 2.437517 2.271422 4.296979 4.213354 1.534798 3.082140 3.516580 3.039193 2.133218 3.042745 3.657380 3.924318 3.442772 3.360769 3.407373 0.972661 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:1.4437,.1844,1.8901;2.3889,.0762,2.0011;1.3329,.8225,1.165;1.1042,2.549,-.6974;-2.007,1.9334,.742;.6165,-1.6671,-.4215;1.2663,-.6823,-1.8671;2.2054,-.7912,-2.0194;-2.2311,-.9799,.1152;-1.3483,-1.4066,.2819;1.1591,.2093,-1.4904;-2.5871,-1.4137,-.6612;-1.7192,1.5788,-.1013;-1.9657,.613,-.0713;.8523,1.6688,-.4126;-.1461,1.6773,-.3123;.2151,-1.928,.4265;.6299,-1.3356,1.077; 1.5581206 1.3874338 1.1995401 -19.14536 -19.13188 -19.13159 -19.13036 -19.12035 -19.10850 -1.04269 -1.02542 -1.02322 -1.02193 -1.00727 -0.99335 -0.56691 -0.54669 -0.54547 -0.54292 -0.53358 -0.52051 -0.45023 -0.42886 -0.40377 -0.39952 -0.39393 -0.36902 -0.34583 -0.32990 -0.32607 -0.32391 -0.32122 -0.30592 -0.00667 0.03189 0.03808 0.04174 0.06172 0.09771 0.11281 0.11725 0.12178 0.13307 0.14299 0.14577 0.15544 0.16461 0.16667 0.18758 0.19508 0.19911 0.20729 0.21982 0.23308 0.24083 0.24433 0.25183 0.26611 0.26765 0.27666 0.28720 0.29562 0.30538 0.31604 0.36152 0.37233 0.40952 0.41749 0.43643 0.48190 0.48615 0.50673 0.51256 0.53952 0.54967 0.57910 0.59238 0.60416 0.62438 0.62818 0.64322 0.89845 0.91322 0.93791 0.96284 0.98045 0.99108 1.01504 1.02300 1.03134 1.03525 1.03744 1.06406 1.07209 1.07751 1.08053 1.09531 1.09741 1.11779 1.19270 1.22459 1.23102 1.24280 1.27835 1.28489 1.30211 1.32416 1.34543 1.35478 1.36675 1.37771 1.39625 1.43732 1.45940 1.47841 1.49766 1.54027 1.56489 1.58573 1.61721 1.62975 1.65938 1.66473 1.69022 1.70901 1.75009 1.76574 1.82278 1.83813 2.00371 2.01532 2.02243 2.02689 2.04443 2.21097 2.26802 2.28330 2.30455 2.31151 2.35548 2.42054 2.51023 2.51779 2.53543 2.55197 2.57911 2.64641 2.67813 2.69867 2.74976 2.75648 2.77246 2.81496 3.05100 3.07984 3.09810 3.10741 3.12005 3.12962 3.13980 3.15152 3.16760 3.17691 3.18148 3.21535 3.30112 3.30827 3.31179 3.32327 3.32719 3.37520 3.63566 3.67577 3.69729 3.71811 3.74252 3.78217 3.88610 3.89487 3.89882 3.91679 3.92675 3.94549 4.97278 4.98043 4.99446 5.01196 5.02004 5.03778 5.34913 5.35786 5.37523 5.39920 5.45303 5.49209 5.65439 5.66526 5.67692 5.68475 5.70112 5.71605 49.85946 49.87703 49.88707 49.91074 49.93280 49.95997 1-A. 2.7947 2.8879 -0.9103 4.1206 -30.0763 -39.2667 -44.3027 2.1589 -0.3921 3.2356 7.8056 -1.3849 -6.4208 2.1589 -0.3921 3.2356 32.9818 34.3012 -0.8530 2.5415 -3.7658 -4.9812 5.0038 1.6193 -6.0705 -13.2293 -478.9416 -450.3725 -389.2060 -0.6028 20.3811 31.1252 13.2995 -4.5306 -10.2716 -151.4979 -102.3191 -129.2790 35.9795 -16.4012 -5.6789 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:-1.1622,-1.3058,1.5929;-1.7157,-1.4004,2.3727;-1.6022,-.6553,1.0144;-2.6972,.9708,-.6497;-.6882,-1.3732,-2.4877;1.1243,.7025,1.3692;.1015,2.2167,.9657;-.2395,2.8646,1.588;1.9969,-.7244,-1.2066;1.8849,-.5651,-.2324;-.6722,1.8217,.5196;2.7751,-.2309,-1.479;-.4512,-.4763,-2.2334;.4924,-.5307,-1.9304;-1.8607,.6519,-.298;-1.3711,.2408,-1.0657;1.4453,-.2183,1.3645;.6529,-.7399,1.5872; 0.000000 0.960938 0.000000 0.975393 1.553407 0.000000 3.545204 3.964982 2.571490 0.000000 4.108631 4.967924 3.689951 3.592933 0.000000 3.051424 3.673535 3.066463 4.330315 4.740210 0.000000 3.794467 4.285475 3.339628 3.463230 5.043525 1.871314 0.000000 4.271213 4.580968 3.817776 3.825356 5.896747 2.565652 0.960871 0.000000 4.260851 5.201105 4.229747 5.021751 3.044954 3.071168 4.118407 5.068702 0.000000 3.628389 4.522024 3.704398 4.850666 3.515781 2.179512 3.514865 4.426001 0.993502 0.000000 3.342642 3.860695 2.691707 2.488329 4.387741 2.280774 0.976494 1.554377 4.072662 3.577896 0.000000 5.108279 6.030836 5.055510 5.663778 3.783775 3.421822 4.372185 5.298761 0.960944 1.567877 4.482450 0.000000 3.979207 4.865082 3.450365 3.105967 0.961927 4.104911 4.218033 5.080274 2.666199 3.077221 3.592920 3.322396 0.000000 3.968888 4.914135 3.615886 3.750770 1.553813 3.578718 4.010997 4.943917 1.680696 2.196260 3.590654 2.346151 0.992520 0.000000 2.809957 3.371297 1.870280 0.961864 3.204801 3.419372 2.809881 3.328803 4.195256 3.938881 1.857267 4.864655 2.646754 3.098407 0.000000 3.082797 3.825549 2.276648 1.569876 2.256958 3.516886 3.193535 3.899498 3.506346 3.456213 2.345366 4.193387 1.650503 2.194439 0.998981 0.000000 2.834395 3.522191 3.098516 4.757246 4.552515 0.975172 2.809673 3.520364 2.677857 1.692191 3.059339 3.139141 4.075298 3.444113 3.801407 3.748140 0.000000 1.901275 2.581405 2.328247 4.376463 4.336428 1.533039 3.071121 3.713329 3.100272 2.204360 3.075319 3.763569 3.985630 3.527442 3.436436 3.477924 0.974438 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:1.3617,.1122,1.9128;2.2297,.126,2.3248;1.383,.7696,1.1926;1.2674,2.5334,-.6751;-2.0345,2.0545,.6581;.6083,-1.7373,-.3944;1.3764,-.7459,-1.7833;2.2579,-.8544,-2.1499;-2.3194,-.9105,.0265;-1.4609,-1.3826,.1912;1.3296,.1629,-1.4293;-2.7898,-1.4184,-.6401;-1.6682,1.6693,-.1436;-1.976,.7258,-.1451;.9664,1.6633,-.3967;-.028,1.7208,-.3199;.1165,-1.9507,.4202;.5472,-1.4015,1.1002; 1.5403263 1.3606209 1.1575990 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= 4.31D-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 1.09950669e+00 1.13619572e+00 -3.58157734e-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 0.004655885 -0.001760239 -0.000733352 -0.002446734 -0.000304085 0.003367574 -0.002591943 0.002723122 -0.001980052 -0.002819908 0.001157292 -0.000904990 -0.000911288 -0.003240209 -0.001913353 -0.000708507 0.002587064 0.000701609 0.004334872 -0.001798768 -0.000742997 -0.001507417 0.002949831 0.002751087 -0.001263303 -0.001414079 -0.001193112 0.001298838 0.000018845 0.001195162 -0.003447825 -0.000755528 -0.001149621 0.003798095 0.001753121 -0.001204944 -0.000036537 0.001520462 -0.000094728 0.000589951 -0.000696795 -0.000652832 0.002080244 -0.000017122 0.002623466 -0.000865826 0.000129057 -0.001150833 0.002053585 -0.001183407 -0.000402832 -0.002212182 -0.001668561 0.001484746 0.004655885 0.001963117 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842523245833 -458.842524528542 -0.000001282709 -458.842524512932 0.000000015610 -458.842524554886 -0.000000041955 -458.842524555154 -0.000000000267 -458.842524555214 -0.000000000060 -458.842524555216 -0.000000000003 -458.842524555 7 4.573804558790e+02 -1.674108011960e+03 4.636809800579e+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) PT3761S Fri Sep 30 02:16:57 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 -0.624761 0.260884 0.355708 0.300223 0.258656 0.350134 -0.622874 0.260976 -0.696266 0.427008 0.357815 0.263036 -0.669171 0.418037 -0.754326 0.434033 -0.668438 0.349327 0.00000 -19.14590 -19.12905 -19.12824 -19.12768 -19.11563 -19.10168 -1.03868 -1.01925 -1.01746 -1.01602 -1.00194 -0.98616 -0.56388 -0.54354 -0.54284 -0.53995 -0.52722 -0.51195 -0.44454 -0.42539 -0.39897 -0.39695 -0.38543 -0.36006 -0.34476 -0.32593 -0.32162 -0.32109 -0.31585 -0.29967 -0.00354 0.03478 0.04057 0.04106 0.06251 0.09965 0.11453 0.11817 0.12668 0.12936 0.14233 0.14556 0.16196 0.16488 0.16881 0.18935 0.19946 0.20314 0.21341 0.22000 0.22989 0.23935 0.24494 0.25536 0.26844 0.27479 0.27783 0.28013 0.29279 0.30564 0.31156 0.35356 0.35851 0.38129 0.41153 0.43368 0.49142 0.49461 0.50185 0.51697 0.54192 0.55799 0.56974 0.59109 0.60588 0.60883 0.62511 0.64278 0.90823 0.92699 0.94144 0.96049 0.99685 0.99953 1.01201 1.01999 1.02944 1.03385 1.03746 1.06086 1.07255 1.07490 1.08038 1.08863 1.08947 1.11736 1.19959 1.22816 1.23519 1.26248 1.29044 1.30471 1.31896 1.32626 1.34795 1.34985 1.36705 1.37217 1.40501 1.42898 1.44333 1.47104 1.49266 1.52339 1.54234 1.57318 1.61114 1.61985 1.65561 1.67230 1.69028 1.71198 1.76091 1.76421 1.82970 1.83808 2.00650 2.01481 2.02654 2.03030 2.03957 2.21639 2.25412 2.28488 2.30242 2.31247 2.33092 2.40420 2.44344 2.46655 2.49786 2.50866 2.52428 2.63824 2.65313 2.69456 2.73885 2.74199 2.75543 2.79224 3.05875 3.08785 3.09515 3.10952 3.12635 3.13184 3.13818 3.14623 3.16029 3.16957 3.19605 3.21669 3.29538 3.30574 3.31191 3.31643 3.33501 3.36695 3.66464 3.68376 3.70023 3.71759 3.72762 3.76347 3.88116 3.89293 3.89456 3.91112 3.92629 3.93796 4.96803 4.97904 4.98942 4.99241 5.00990 5.03310 5.36007 5.36460 5.37467 5.39630 5.45893 5.47584 5.64132 5.64919 5.65498 5.67637 5.68549 5.69279 49.85830 49.87103 49.88389 49.90613 49.92769 49.95244 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 -0.633552 0.273756 0.348944 0.297801 0.257686 0.346001 -0.636247 0.271364 -0.700045 0.416811 0.356093 0.269595 -0.664199 0.413896 -0.730222 0.425176 -0.654282 0.341425 -0.00000 1.10668006e+00 1.19538522e+00 -2.61708237e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8129 3.0384 -0.6652 4.1936 -28.7358 -38.5360 -40.5879 3.2427 0.0976 3.9764 7.2175 -2.5828 -4.6347 3.2427 0.0976 3.9764 23.5576 33.9249 1.8287 2.1847 -2.6984 -5.2718 15.4364 0.9104 -5.2085 -11.5383 -490.0673 -463.9580 -343.1211 10.9212 19.0371 32.0111 16.6277 5.4927 -1.9936 -143.4317 -88.0472 -130.7349 40.3195 -18.1844 -3.9377 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8425246 2.075E-9 1.806E-5 3.1989551,-2.2814925,-0.9174625,0.1566894,-4.24327,3.2503671 C01 [X(H12O6)] -1.5502168 0.5587806 0.0822797 0.000034703 0.000015031 -0.000015159 -0.000003021 -0.000004100 -0.000003443 -0.000025108 0.000003787 0.000024420 -0.000000326 0.000005389 0.000015080 0.000002643 0.000000067 -0.000006184 -0.000006609 0.000008845 0.000008521 -0.000002218 -0.000003446 -0.000022717 0.000008411 -0.000009817 0.000015046 -0.000009033 -0.000005853 -0.000049734 -0.000027131 0.000007328 0.000009476 -0.000018345 0.000005301 -0.000003776 0.000004410 0.000000447 0.000010223 -0.000025557 -0.000003072 0.000006619 0.000058607 -0.000005035 0.000033863 0.000031695 -0.000010374 -0.000033677 -0.000016688 0.000005627 0.000008676 0.000014887 0.000011405 0.000007305 -0.000021320 -0.000021529 -0.000004539 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:-1.1622,-1.3058,1.5929;-1.7157,-1.4004,2.3727;-1.6022,-.6553,1.0144;-2.6972,.9708,-.6497;-.6882,-1.3732,-2.4877;1.1243,.7025,1.3692;.1015,2.2167,.9657;-.2395,2.8646,1.588;1.9969,-.7244,-1.2066;1.8849,-.5651,-.2324;-.6722,1.8217,.5196;2.7751,-.2309,-1.479;-.4512,-.4763,-2.2334;.4924,-.5307,-1.9304;-1.8607,.6519,-.298;-1.3711,.2408,-1.0657;1.4453,-.2183,1.3645;.6529,-.7399,1.5872; Gaussian 16 GINC-CIBELES2-070 LAMSABHI Optimization 6Agua-solo CONF32 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:-1.1622,-1.3058,1.5929;-1.7157,-1.4004,2.3727;-1.6022,-.6553,1.0144;-2.6972,.9708,-.6497;-.6882,-1.3732,-2.4877;1.1243,.7025,1.3692;.1015,2.2167,.9657;-.2395,2.8646,1.588;1.9969,-.7244,-1.2066;1.8849,-.5651,-.2324;-.6722,1.8217,.5196;2.7751,-.2309,-1.479;-.4512,-.4763,-2.2334;.4924,-.5307,-1.9304;-1.8607,.6519,-.298;-1.3711,.2408,-1.0657;1.4453,-.2183,1.3645;.6529,-.7399,1.5872; Optimization 6Agua-solo CONF32 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/CONF32/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 3 4 5 6 6 7 7 9 9 9 10 11 13 13 15 17 2 3 18 15 15 13 7 17 8 11 10 12 14 17 15 14 16 16 18 0.9609 0.9754 1.9013 1.8703 0.9619 0.9619 1.8713 0.9752 0.9609 0.9765 0.9935 0.9609 1.6807 1.6922 1.8573 0.9925 1.6505 0.999 0.9744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 7 6 6 8 10 10 12 5 5 14 3 3 3 4 4 11 6 6 10 1 1 1 1 3 6 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 18 3 18 18 15 17 8 11 11 12 14 14 14 16 16 4 11 16 11 16 16 10 18 18 17 106.6872 125.5676 103.3198 160.8453 160.5528 126.8653 101.7873 106.7006 106.6716 107.6359 122.9372 105.3025 117.0572 109.7349 127.4833 92.4576 100.5974 120.5705 106.3618 106.4907 106.472 103.6879 108.4951 159.4437 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 9 7 9 13 9 7 9 13 10 11 14 16 10 11 14 16 17 15 13 15 17 15 13 15 4 9 1 6 4 9 1 6 -1 -1 -1 -1 -2 -2 -2 -2 170.9323 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.5608 171.6054 174.9226 179.8978 171.9196 181.8471 181.7745 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 18 2 3 1 1 1 17 17 7 7 6 6 6 8 8 8 10 10 12 12 12 12 14 14 5 5 5 14 14 14 6 10 1 1 1 1 3 3 3 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 3 3 18 18 15 15 15 7 7 17 17 15 15 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 15 15 18 18 15 15 17 17 4 11 16 8 11 10 18 3 4 16 3 4 16 5 16 5 16 6 18 6 18 3 4 11 3 4 11 1 1 156.1312 22.1044 -124.5404 -2.3955 168.8707 -58.7191 48.5634 135.7878 14.2263 59.2909 -55.0701 37.6014 174.9352 -62.9823 -94.7683 42.5654 164.6479 -109.8639 14.2378 125.99 -109.9083 70.5653 179.9772 -61.3916 48.0203 55.565 -79.1971 150.2459 -63.0368 162.2011 31.6441 41.6764 -71.2281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00033 0.00048 0.00062 0.00098 0.00139 0.00276 0.00362 0.00477 0.00529 0.00558 0.00749 0.00791 0.00992 0.01074 0.01122 0.01227 0.01285 0.01304 0.01394 0.01493 0.01726 0.01915 0.02025 0.02058 0.02294 0.02390 0.02616 0.02771 0.02970 0.04664 0.05333 0.06508 0.06955 0.07795 0.08192 0.40438 0.41708 0.43256 0.45282 0.45767 0.47787 0.48598 0.54011 0.54049 0.54353 0.54358 0.54387 Angle between quadratic step and forces= 71.71 degrees. 1 2 3 0.00222631 0.00000726 0.00000000 0.00001152 0.00000290 0.00000290 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 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 1.81591 1.84323 3.59289 3.53432 1.81766 1.81778 3.53627 1.84281 1.81578 1.84531 1.87745 1.81592 3.17606 3.19778 3.50973 1.87559 3.11900 1.88780 1.84142 1.86204 2.19157 1.80327 2.80728 2.80217 2.21422 1.77652 1.86228 1.86177 1.87860 2.14566 1.83788 2.04303 1.91523 2.22500 1.61369 1.75576 2.10435 1.85636 1.85861 1.85829 1.80970 1.89360 2.78282 2.98333 2.90703 2.99508 3.05298 3.13981 3.00056 3.17383 3.17256 2.72500 0.38579 -2.17364 -0.04181 2.94735 -1.02484 0.84759 2.36994 0.24830 1.03482 -0.96115 0.65627 3.05319 -1.09925 -1.65402 0.74291 2.87365 -1.91749 0.24850 2.19894 -1.91826 1.23160 3.14120 -1.07149 0.83811 0.96979 -1.38225 2.62229 -1.10020 2.83094 0.55229 0.72739 -1.24317 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 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 -0.00001 -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 -0.00002 -0.00003 -0.00143 0.00038 -0.00001 -0.00001 -0.00078 0.00010 0.00003 0.00007 0.00011 0.00001 -0.00159 -0.00039 -0.00093 0.00021 -0.00036 -0.00000 0.00004 0.00029 0.00309 0.00178 -0.00302 0.00147 -0.00646 -0.00054 -0.00015 -0.00011 -0.00155 0.00042 0.00006 0.00043 0.00108 0.00090 0.00017 -0.00060 -0.00114 0.00022 0.00052 -0.00000 -0.00007 -0.00054 -0.00007 0.00040 -0.00017 0.00030 -0.00038 0.00003 0.00038 0.00010 0.00002 0.00911 0.00403 -0.00578 -0.00133 -0.00297 -0.00378 -0.00328 -0.00727 -0.00196 0.00189 0.00252 0.00119 0.00193 0.00173 0.00967 0.01042 0.01021 -0.00037 0.00081 0.00104 0.00222 -0.00028 -0.00050 0.00031 0.00008 -0.00015 -0.00103 -0.00012 -0.00128 -0.00216 -0.00124 -0.00152 -0.00127 -0.00002 -0.00003 -0.00143 0.00038 -0.00001 -0.00001 -0.00078 0.00010 0.00003 0.00007 0.00011 0.00001 -0.00159 -0.00039 -0.00093 0.00021 -0.00036 -0.00000 0.00004 0.00028 0.00309 0.00177 -0.00302 0.00148 -0.00647 -0.00055 -0.00016 -0.00011 -0.00155 0.00042 0.00006 0.00043 0.00108 0.00090 0.00017 -0.00060 -0.00114 0.00022 0.00052 -0.00000 -0.00007 -0.00054 -0.00007 0.00040 -0.00016 0.00030 -0.00038 0.00003 0.00038 0.00010 0.00002 0.00911 0.00403 -0.00578 -0.00133 -0.00296 -0.00378 -0.00328 -0.00726 -0.00197 0.00189 0.00252 0.00119 0.00193 0.00173 0.00968 0.01042 0.01021 -0.00037 0.00081 0.00104 0.00222 -0.00028 -0.00050 0.00030 0.00008 -0.00015 -0.00103 -0.00012 -0.00128 -0.00216 -0.00124 -0.00153 -0.00128 1.81589 1.84320 3.59146 3.53470 1.81765 1.81777 3.53549 1.84291 1.81581 1.84538 1.87755 1.81593 3.17446 3.19739 3.50879 1.87580 3.11864 1.88780 1.84146 1.86233 2.19466 1.80504 2.80426 2.80365 2.20775 1.77598 1.86212 1.86167 1.87705 2.14608 1.83793 2.04346 1.91632 2.22590 1.61386 1.75516 2.10321 1.85659 1.85913 1.85829 1.80963 1.89306 2.78275 2.98373 2.90687 2.99538 3.05260 3.13984 3.00094 3.17393 3.17258 2.73411 0.38982 -2.17942 -0.04314 2.94439 -1.02862 0.84431 2.36268 0.24633 1.03671 -0.95864 0.65746 3.05513 -1.09752 -1.64434 0.75332 2.88386 -1.91786 0.24931 2.19998 -1.91604 1.23132 3.14069 -1.07118 0.83819 0.96964 -1.38328 2.62217 -1.10148 2.82879 0.55105 0.72586 -1.24444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.008504 0.002227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.276310e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.2178718935 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) -0.0138204255 0.000000 0.960938 0.000000 0.975393 1.553407 0.000000 3.545204 3.964982 2.571490 0.000000 4.108631 4.967924 3.689951 3.592933 0.000000 3.051424 3.673535 3.066463 4.330315 4.740210 0.000000 3.794467 4.285475 3.339628 3.463230 5.043525 1.871314 0.000000 4.271213 4.580968 3.817776 3.825356 5.896747 2.565652 0.960871 0.000000 4.260851 5.201105 4.229747 5.021751 3.044954 3.071168 4.118407 5.068702 0.000000 3.628389 4.522024 3.704398 4.850666 3.515781 2.179512 3.514865 4.426001 0.993502 0.000000 3.342642 3.860695 2.691707 2.488329 4.387741 2.280774 0.976494 1.554377 4.072662 3.577896 0.000000 5.108279 6.030836 5.055510 5.663778 3.783775 3.421822 4.372185 5.298761 0.960944 1.567877 4.482450 0.000000 3.979207 4.865082 3.450365 3.105967 0.961927 4.104911 4.218033 5.080274 2.666199 3.077221 3.592920 3.322396 0.000000 3.968888 4.914135 3.615886 3.750770 1.553813 3.578718 4.010997 4.943917 1.680696 2.196260 3.590654 2.346151 0.992520 0.000000 2.809957 3.371297 1.870280 0.961864 3.204801 3.419372 2.809881 3.328803 4.195256 3.938881 1.857267 4.864655 2.646754 3.098407 0.000000 3.082797 3.825549 2.276648 1.569876 2.256958 3.516886 3.193535 3.899498 3.506346 3.456213 2.345366 4.193387 1.650503 2.194439 0.998981 0.000000 2.834395 3.522191 3.098516 4.757246 4.552515 0.975172 2.809673 3.520364 2.677857 1.692191 3.059339 3.139141 4.075298 3.444113 3.801407 3.748140 0.000000 1.901275 2.581405 2.328247 4.376463 4.336428 1.533039 3.071121 3.713329 3.100272 2.204360 3.075319 3.763569 3.985630 3.527442 3.436436 3.477924 0.974438 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:1.3617,.1122,1.9128;2.2297,.126,2.3248;1.383,.7696,1.1926;1.2674,2.5334,-.6751;-2.0345,2.0545,.6581;.6083,-1.7373,-.3944;1.3764,-.7459,-1.7833;2.2579,-.8544,-2.1499;-2.3194,-.9105,.0265;-1.4609,-1.3826,.1912;1.3296,.1629,-1.4293;-2.7898,-1.4184,-.6401;-1.6682,1.6693,-.1436;-1.976,.7258,-.1451;.9664,1.6633,-.3967;-.028,1.7208,-.3199;.1165,-1.9507,.4202;.5472,-1.4015,1.1002; 1.5403263 1.3606209 1.1575990 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= 4.31D-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 -458.842524555220 -458.842524555 1 4.573804503575e+02 -1.674108012015e+03 4.636809856344e+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. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929626. 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= 2.59D+01 1.37D+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= 1.11D+00 1.94D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.23D-02 1.67D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.87D-05 1.15D-03. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.17D-08 2.46D-05. 30 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.63D-11 6.73D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.76D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 303 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.865 0.608 53.351 0.004 0.441 49.712 62.601 1.006 61.244 -0.059 0.908 58.653 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1225.200S Fri Sep 30 02:19:42 2022 -19.14590 -19.12905 -19.12824 -19.12768 -19.11563 -19.10168 -1.03868 -1.01925 -1.01746 -1.01602 -1.00194 -0.98616 -0.56388 -0.54354 -0.54284 -0.53995 -0.52722 -0.51195 -0.44454 -0.42539 -0.39897 -0.39695 -0.38543 -0.36006 -0.34476 -0.32593 -0.32162 -0.32109 -0.31585 -0.29967 -0.00354 0.03478 0.04057 0.04106 0.06251 0.09965 0.11453 0.11817 0.12668 0.12936 0.14233 0.14556 0.16196 0.16488 0.16881 0.18935 0.19946 0.20314 0.21341 0.22000 0.22989 0.23935 0.24494 0.25536 0.26844 0.27479 0.27783 0.28013 0.29279 0.30564 0.31156 0.35356 0.35851 0.38129 0.41153 0.43368 0.49142 0.49461 0.50185 0.51697 0.54192 0.55799 0.56974 0.59109 0.60588 0.60883 0.62511 0.64278 0.90823 0.92699 0.94144 0.96049 0.99685 0.99953 1.01201 1.01999 1.02944 1.03385 1.03746 1.06086 1.07255 1.07490 1.08038 1.08863 1.08947 1.11736 1.19959 1.22816 1.23519 1.26248 1.29044 1.30471 1.31896 1.32626 1.34795 1.34985 1.36705 1.37217 1.40501 1.42898 1.44333 1.47104 1.49266 1.52339 1.54234 1.57318 1.61114 1.61985 1.65561 1.67230 1.69028 1.71198 1.76091 1.76421 1.82970 1.83808 2.00650 2.01481 2.02654 2.03030 2.03957 2.21639 2.25412 2.28488 2.30242 2.31247 2.33092 2.40420 2.44344 2.46655 2.49786 2.50866 2.52428 2.63824 2.65313 2.69456 2.73885 2.74199 2.75543 2.79224 3.05875 3.08785 3.09515 3.10952 3.12635 3.13184 3.13818 3.14623 3.16029 3.16957 3.19605 3.21669 3.29538 3.30574 3.31191 3.31643 3.33501 3.36695 3.66464 3.68376 3.70023 3.71759 3.72762 3.76347 3.88116 3.89293 3.89456 3.91112 3.92629 3.93796 4.96803 4.97904 4.98942 4.99241 5.00990 5.03310 5.36007 5.36460 5.37467 5.39630 5.45893 5.47584 5.64132 5.64919 5.65498 5.67637 5.68549 5.69279 49.85830 49.87103 49.88389 49.90613 49.92769 49.95244 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 -0.633552 0.273756 0.348944 0.297801 0.257686 0.346001 -0.636247 0.271364 -0.700046 0.416811 0.356093 0.269595 -0.664199 0.413896 -0.730222 0.425176 -0.654282 0.341425 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.010852 -0.008790 -0.013639 0.007383 -0.007246 0.033144 -0.00000 1.10667983e+00 1.19538479e+00 -2.61708260e-01 5.48654222e+01 6.07651902e-01 5.33510710e+01 4.45217000e-03 4.40946342e-01 4.97121209e+01 -3.8680 -0.0009 -0.0005 0.0009 1.6871 3.8119 42.2543 50.8066 59.1864 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 42.2540 50.8030 59.1855 72.8184 93.8207 160.6962 184.5896 198.3047 204.7349 214.4859 219.0709 224.0448 257.0310 296.9348 304.0907 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16 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:-1.1622,-1.3058,1.5929;-1.7157,-1.4004,2.3727;-1.6022,-.6553,1.0144;-2.6972,.9708,-.6497;-.6882,-1.3732,-2.4877;1.1243,.7025,1.3692;.1015,2.2167,.9657;-.2395,2.8646,1.588;1.9969,-.7244,-1.2066;1.8849,-.5651,-.2324;-.6722,1.8217,.5196;2.7751,-.2309,-1.479;-.4512,-.4763,-2.2334;.4924,-.5307,-1.9304;-1.8607,.6519,-.298;-1.3711,.2408,-1.0657;1.4453,-.2183,1.3645;.6529,-.7399,1.5872; 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 CONF32 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 30 294.2178718935 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) -0.0138204255 0.000000 0.960938 0.000000 0.975393 1.553407 0.000000 3.545204 3.964982 2.571490 0.000000 4.108631 4.967924 3.689951 3.592933 0.000000 3.051424 3.673535 3.066463 4.330315 4.740210 0.000000 3.794467 4.285475 3.339628 3.463230 5.043525 1.871314 0.000000 4.271213 4.580968 3.817776 3.825356 5.896747 2.565652 0.960871 0.000000 4.260851 5.201105 4.229747 5.021751 3.044954 3.071168 4.118407 5.068702 0.000000 3.628389 4.522024 3.704398 4.850666 3.515781 2.179512 3.514865 4.426001 0.993502 0.000000 3.342642 3.860695 2.691707 2.488329 4.387741 2.280774 0.976494 1.554377 4.072662 3.577896 0.000000 5.108279 6.030836 5.055510 5.663778 3.783775 3.421822 4.372185 5.298761 0.960944 1.567877 4.482450 0.000000 3.979207 4.865082 3.450365 3.105967 0.961927 4.104911 4.218033 5.080274 2.666199 3.077221 3.592920 3.322396 0.000000 3.968888 4.914135 3.615886 3.750770 1.553813 3.578718 4.010997 4.943917 1.680696 2.196260 3.590654 2.346151 0.992520 0.000000 2.809957 3.371297 1.870280 0.961864 3.204801 3.419372 2.809881 3.328803 4.195256 3.938881 1.857267 4.864655 2.646754 3.098407 0.000000 3.082797 3.825549 2.276648 1.569876 2.256958 3.516886 3.193535 3.899498 3.506346 3.456213 2.345366 4.193387 1.650503 2.194439 0.998981 0.000000 2.834395 3.522191 3.098516 4.757246 4.552515 0.975172 2.809673 3.520364 2.677857 1.692191 3.059339 3.139141 4.075298 3.444113 3.801407 3.748140 0.000000 1.901275 2.581405 2.328247 4.376463 4.336428 1.533039 3.071121 3.713329 3.100272 2.204360 3.075319 3.763569 3.985630 3.527442 3.436436 3.477924 0.974438 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:1.3617,.1122,1.9128;2.2297,.126,2.3248;1.383,.7696,1.1926;1.2674,2.5334,-.6751;-2.0345,2.0545,.6581;.6083,-1.7373,-.3944;1.3764,-.7459,-1.7833;2.2579,-.8544,-2.1499;-2.3194,-.9105,.0265;-1.4609,-1.3826,.1912;1.3296,.1629,-1.4293;-2.7898,-1.4184,-.6401;-1.6682,1.6693,-.1436;-1.976,.7258,-.1451;.9664,1.6633,-.3967;-.028,1.7208,-.3199;.1165,-1.9507,.4202;.5472,-1.4015,1.1002; 1.5403263 1.3606209 1.1575990 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= 4.31D-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 -458.842524555213 -458.842524555 1 4.573804587187e+02 -1.674108014406e+03 4.636809796642e+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. PT32.299S Fri Sep 30 02:19:47 2022 -19.14590 -19.12905 -19.12824 -19.12768 -19.11563 -19.10168 -1.03868 -1.01925 -1.01746 -1.01602 -1.00194 -0.98616 -0.56388 -0.54354 -0.54284 -0.53995 -0.52722 -0.51195 -0.44454 -0.42539 -0.39897 -0.39695 -0.38543 -0.36006 -0.34476 -0.32593 -0.32162 -0.32110 -0.31585 -0.29967 -0.00354 0.03478 0.04057 0.04106 0.06251 0.09965 0.11453 0.11817 0.12668 0.12936 0.14233 0.14556 0.16196 0.16488 0.16881 0.18935 0.19946 0.20314 0.21341 0.22000 0.22989 0.23935 0.24494 0.25536 0.26844 0.27479 0.27783 0.28013 0.29279 0.30564 0.31156 0.35356 0.35851 0.38129 0.41153 0.43368 0.49142 0.49461 0.50185 0.51697 0.54192 0.55799 0.56974 0.59109 0.60588 0.60883 0.62511 0.64278 0.90823 0.92699 0.94144 0.96049 0.99685 0.99953 1.01201 1.01999 1.02944 1.03385 1.03746 1.06086 1.07255 1.07490 1.08038 1.08863 1.08947 1.11736 1.19959 1.22816 1.23519 1.26248 1.29044 1.30471 1.31896 1.32626 1.34795 1.34985 1.36705 1.37217 1.40501 1.42898 1.44333 1.47104 1.49266 1.52339 1.54234 1.57318 1.61114 1.61985 1.65561 1.67230 1.69028 1.71198 1.76091 1.76421 1.82970 1.83808 2.00650 2.01481 2.02654 2.03030 2.03957 2.21639 2.25412 2.28488 2.30242 2.31247 2.33092 2.40420 2.44344 2.46655 2.49786 2.50866 2.52428 2.63824 2.65313 2.69456 2.73885 2.74199 2.75543 2.79224 3.05875 3.08785 3.09515 3.10952 3.12635 3.13184 3.13818 3.14623 3.16029 3.16957 3.19605 3.21669 3.29538 3.30574 3.31191 3.31643 3.33501 3.36695 3.66464 3.68376 3.70023 3.71759 3.72762 3.76347 3.88116 3.89293 3.89456 3.91112 3.92629 3.93796 4.96803 4.97904 4.98942 4.99241 5.00990 5.03310 5.36007 5.36460 5.37467 5.39630 5.45892 5.47584 5.64132 5.64919 5.65498 5.67637 5.68549 5.69279 49.85830 49.87103 49.88389 49.90613 49.92769 49.95244 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 -0.633552 0.273756 0.348944 0.297801 0.257686 0.346001 -0.636248 0.271364 -0.700045 0.416811 0.356093 0.269595 -0.664199 0.413896 -0.730222 0.425176 -0.654282 0.341425 -0.00000 2.8129 3.0384 -0.6652 4.1936 -28.7358 -38.5360 -40.5879 3.2427 0.0976 3.9764 7.2175 -2.5828 -4.6347 3.2427 0.0976 3.9764 23.5576 33.9249 1.8287 2.1847 -2.6984 -5.2718 15.4364 0.9104 -5.2085 -11.5383 -490.0673 -463.9580 -343.1211 10.9212 19.0371 32.0111 16.6277 5.4927 -1.9936 -143.4317 -88.0472 -130.7349 40.3195 -18.1844 -3.9377 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-070 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8425246 RMSD=2.635e-09 Dipole=-1.550217,0.5587806,0.0822797 Quadrupole=3.1989548,-2.2814922,-0.9174626,0.1566889,-4.2432708,3.2503676 PG=C01 [X(H12O6)] 0 -1.1621686965 -1.3057889658 1.5928973981 0 -1.715676935 -1.4004475957 2.372685723 0 -1.6021721972 -0.6553116701 1.0143918935 0 -2.6971741747 0.970840793 -0.649687462 0 -0.688176564 -1.3732258623 -2.4877434458 0 1.1243117176 0.7024820743 1.3691873886 0 0.1014707683 2.2166815642 0.9656850851 0 -0.2395246848 2.8645782945 1.5879597304 0 1.9968684895 -0.7243784649 -1.2066199914 0 1.884943341 -0.5650686864 -0.2323824953 0 -0.6722133229 1.8217194922 0.519637343 0 2.7751479881 -0.2309341704 -1.4790294896 0 -0.4511541193 -0.4763241383 -2.2333976701 0 0.492420087 -0.5306745149 -1.930396981 0 -1.8606552463 0.6518835022 -0.2980002369 0 -1.3710608388 0.2408406946 -1.0656619842 0 1.4453303843 -0.2183247657 1.3644951671 0 0.652932643 -0.739909261 1.5871732938 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:-1.1622,-1.3058,1.5929;-1.7157,-1.4004,2.3727;-1.6022,-.6553,1.0144;-2.6972,.9708,-.6497;-.6882,-1.3732,-2.4877;1.1243,.7025,1.3692;.1015,2.2167,.9657;-.2395,2.8646,1.588;1.9969,-.7244,-1.2066;1.8849,-.5651,-.2324;-.6722,1.8217,.5196;2.7751,-.2309,-1.479;-.4512,-.4763,-2.2334;.4924,-.5307,-1.9304;-1.8607,.6519,-.298;-1.3711,.2408,-1.0657;1.4453,-.2183,1.3645;.6529,-.7399,1.5872; 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 CONF32 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 30 294.2178718935 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) -0.0138204255 0.000000 0.960938 0.000000 0.975393 1.553407 0.000000 3.545204 3.964982 2.571490 0.000000 4.108631 4.967924 3.689951 3.592933 0.000000 3.051424 3.673535 3.066463 4.330315 4.740210 0.000000 3.794467 4.285475 3.339628 3.463230 5.043525 1.871314 0.000000 4.271213 4.580968 3.817776 3.825356 5.896747 2.565652 0.960871 0.000000 4.260851 5.201105 4.229747 5.021751 3.044954 3.071168 4.118407 5.068702 0.000000 3.628389 4.522024 3.704398 4.850666 3.515781 2.179512 3.514865 4.426001 0.993502 0.000000 3.342642 3.860695 2.691707 2.488329 4.387741 2.280774 0.976494 1.554377 4.072662 3.577896 0.000000 5.108279 6.030836 5.055510 5.663778 3.783775 3.421822 4.372185 5.298761 0.960944 1.567877 4.482450 0.000000 3.979207 4.865082 3.450365 3.105967 0.961927 4.104911 4.218033 5.080274 2.666199 3.077221 3.592920 3.322396 0.000000 3.968888 4.914135 3.615886 3.750770 1.553813 3.578718 4.010997 4.943917 1.680696 2.196260 3.590654 2.346151 0.992520 0.000000 2.809957 3.371297 1.870280 0.961864 3.204801 3.419372 2.809881 3.328803 4.195256 3.938881 1.857267 4.864655 2.646754 3.098407 0.000000 3.082797 3.825549 2.276648 1.569876 2.256958 3.516886 3.193535 3.899498 3.506346 3.456213 2.345366 4.193387 1.650503 2.194439 0.998981 0.000000 2.834395 3.522191 3.098516 4.757246 4.552515 0.975172 2.809673 3.520364 2.677857 1.692191 3.059339 3.139141 4.075298 3.444113 3.801407 3.748140 0.000000 1.901275 2.581405 2.328247 4.376463 4.336428 1.533039 3.071121 3.713329 3.100272 2.204360 3.075319 3.763569 3.985630 3.527442 3.436436 3.477924 0.974438 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:1.3617,.1122,1.9128;2.2297,.126,2.3248;1.383,.7696,1.1926;1.2674,2.5334,-.6751;-2.0345,2.0545,.6581;.6083,-1.7373,-.3944;1.3764,-.7459,-1.7833;2.2579,-.8544,-2.1499;-2.3194,-.9105,.0265;-1.4609,-1.3826,.1912;1.3296,.1629,-1.4293;-2.7898,-1.4184,-.6401;-1.6682,1.6693,-.1436;-1.976,.7258,-.1451;.9664,1.6633,-.3967;-.028,1.7208,-.3199;.1165,-1.9507,.4202;.5472,-1.4015,1.1002; 1.5403263 1.3606209 1.1575990 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= 4.31D-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 -458.842524555213 -458.842524555 1 4.573804587187e+02 -1.674108014406e+03 4.636809796642e+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 7.2921 170.02 0.0222 0.000 30 31 0.69759 -458.574544088 2 Singlet-A 7.6320 162.45 0.0317 0.000 27 31 0.60322 27 32 -0.10497 28 31 0.19117 28 34 -0.13104 29 31 -0.21627 3 Singlet-A 7.6699 161.65 0.0056 0.000 27 31 -0.27229 27 34 -0.15269 28 31 0.54620 29 31 -0.28545 4 Singlet-A 7.7407 160.17 0.0603 0.000 26 31 0.13160 28 31 0.33645 29 31 0.55682 29 32 0.13967 30 32 0.10056 5 Singlet-A 7.8326 158.29 0.0510 0.000 26 31 0.65586 26 32 0.16326 29 31 -0.11224 6 Singlet-A 8.1679 151.79 0.1022 0.000 25 31 0.67153 25 33 0.12164 7 Singlet-A 8.2744 149.84 0.0235 0.000 29 31 -0.15336 29 32 0.15995 29 33 -0.13901 29 35 -0.10070 30 32 0.54959 30 33 -0.27997 30 35 -0.14097 8 Singlet-A 8.4494 146.74 0.0017 0.000 29 32 -0.17122 29 33 0.11097 29 35 0.10105 30 32 0.39131 30 33 0.51717 9 Singlet-A 8.5140 145.62 0.0039 0.000 29 32 0.13487 30 34 0.66171 10 Singlet-A 8.5632 144.79 0.0466 0.000 29 31 -0.14366 29 32 0.43819 29 33 -0.29437 29 35 -0.13183 30 33 0.33310 30 34 -0.18701 11 Singlet-A 8.5940 144.27 0.0146 0.000 24 31 -0.18032 27 33 0.18300 27 34 0.37550 28 31 0.20394 28 32 0.35247 28 33 0.24736 29 32 -0.11437 12 Singlet-A 8.6213 143.81 0.0149 0.000 27 31 0.20970 27 32 0.32354 27 33 0.12423 27 34 -0.35745 28 33 0.17303 28 34 0.37127 13 Singlet-A 8.7125 142.31 0.0041 0.000 24 31 0.18821 26 31 -0.16952 26 32 0.54280 26 35 0.19196 29 33 0.13181 29 35 0.14384 14 Singlet-A 8.8409 140.24 0.0138 0.000 24 31 0.56219 26 32 -0.25822 28 33 0.19348 29 32 0.10551 15 Singlet-A 8.9055 139.22 0.0104 0.000 24 31 -0.22590 26 32 -0.11073 29 32 0.40441 29 33 0.40935 29 35 0.20796 30 35 0.19285 16 Singlet-A 9.0211 137.44 0.0006 0.000 24 31 0.10340 27 32 -0.29335 27 34 -0.21066 28 32 0.52252 28 33 -0.22763 28 34 0.10549 17 Singlet-A 9.0453 137.07 0.0029 0.000 27 32 0.50642 27 33 -0.23420 27 34 0.15159 28 32 0.14753 28 33 -0.32896 18 Singlet-A 9.1109 136.08 0.0012 0.000 26 33 0.37906 26 34 -0.15165 27 33 0.15472 29 33 0.11553 29 34 -0.33821 30 35 -0.34311 19 Singlet-A 9.1186 135.97 0.0049 0.000 25 33 -0.11871 26 33 0.26821 27 32 0.10943 27 33 0.27412 27 34 -0.16355 28 32 0.10539 28 34 -0.33744 29 34 0.37029 20 Singlet-A 9.1379 135.68 0.0055 0.000 26 33 0.21818 29 33 -0.19262 29 34 -0.33148 30 35 0.48716 PT1260.300S Fri Sep 30 02:22:46 2022 -19.14590 -19.12905 -19.12824 -19.12768 -19.11563 -19.10168 -1.03868 -1.01925 -1.01746 -1.01602 -1.00194 -0.98616 -0.56388 -0.54354 -0.54284 -0.53995 -0.52722 -0.51195 -0.44454 -0.42539 -0.39897 -0.39695 -0.38543 -0.36006 -0.34476 -0.32593 -0.32162 -0.32110 -0.31585 -0.29967 -0.00354 0.03478 0.04057 0.04106 0.06251 0.09965 0.11453 0.11817 0.12668 0.12936 0.14233 0.14556 0.16196 0.16488 0.16881 0.18935 0.19946 0.20314 0.21341 0.22000 0.22989 0.23935 0.24494 0.25536 0.26844 0.27479 0.27783 0.28013 0.29279 0.30564 0.31156 0.35356 0.35851 0.38129 0.41153 0.43368 0.49142 0.49461 0.50185 0.51697 0.54192 0.55799 0.56974 0.59109 0.60588 0.60883 0.62511 0.64278 0.90823 0.92699 0.94144 0.96049 0.99685 0.99953 1.01201 1.01999 1.02944 1.03385 1.03746 1.06086 1.07255 1.07490 1.08038 1.08863 1.08947 1.11736 1.19959 1.22816 1.23519 1.26248 1.29044 1.30471 1.31896 1.32626 1.34795 1.34985 1.36705 1.37217 1.40501 1.42898 1.44333 1.47104 1.49266 1.52339 1.54234 1.57318 1.61114 1.61985 1.65561 1.67230 1.69028 1.71198 1.76091 1.76421 1.82970 1.83808 2.00650 2.01481 2.02654 2.03030 2.03957 2.21639 2.25412 2.28488 2.30242 2.31247 2.33092 2.40420 2.44344 2.46655 2.49786 2.50866 2.52428 2.63824 2.65313 2.69456 2.73885 2.74199 2.75543 2.79224 3.05875 3.08785 3.09515 3.10952 3.12635 3.13184 3.13818 3.14623 3.16029 3.16957 3.19605 3.21669 3.29538 3.30574 3.31191 3.31643 3.33501 3.36695 3.66464 3.68376 3.70023 3.71759 3.72762 3.76347 3.88116 3.89293 3.89456 3.91112 3.92629 3.93796 4.96803 4.97904 4.98942 4.99241 5.00990 5.03310 5.36007 5.36460 5.37467 5.39630 5.45892 5.47584 5.64132 5.64919 5.65498 5.67637 5.68549 5.69279 49.85830 49.87103 49.88389 49.90613 49.92769 49.95244 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 -0.633552 0.273756 0.348944 0.297801 0.257686 0.346001 -0.636248 0.271364 -0.700045 0.416811 0.356093 0.269595 -0.664199 0.413896 -0.730222 0.425176 -0.654282 0.341425 0.00000 2.8129 3.0384 -0.6652 4.1936 -28.7358 -38.5360 -40.5879 3.2427 0.0976 3.9764 7.2175 -2.5828 -4.6347 3.2427 0.0976 3.9764 23.5576 33.9249 1.8287 2.1847 -2.6984 -5.2718 15.4364 0.9104 -5.2085 -11.5383 -490.0673 -463.9580 -343.1211 10.9212 19.0371 32.0111 16.6277 5.4927 -1.9936 -143.4317 -88.0472 -130.7349 40.3195 -18.1844 -3.9377 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-070 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8425246 RMSD=2.635e-09 PG=C01 [X(H12O6)] 0 -1.1621686965 -1.3057889658 1.5928973981 0 -1.715676935 -1.4004475957 2.372685723 0 -1.6021721972 -0.6553116701 1.0143918935 0 -2.6971741747 0.970840793 -0.649687462 0 -0.688176564 -1.3732258623 -2.4877434458 0 1.1243117176 0.7024820743 1.3691873886 0 0.1014707683 2.2166815642 0.9656850851 0 -0.2395246848 2.8645782945 1.5879597304 0 1.9968684895 -0.7243784649 -1.2066199914 0 1.884943341 -0.5650686864 -0.2323824953 0 -0.6722133229 1.8217194922 0.519637343 0 2.7751479881 -0.2309341704 -1.4790294896 0 -0.4511541193 -0.4763241383 -2.2333976701 0 0.492420087 -0.5306745149 -1.930396981 0 -1.8606552463 0.6518835022 -0.2980002369 0 -1.3710608388 0.2408406946 -1.0656619842 0 1.4453303843 -0.2183247657 1.3644951671 0 0.652932643 -0.739909261 1.5871732938 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:-1.1622,-1.3058,1.5929;-1.7157,-1.4004,2.3727;-1.6022,-.6553,1.0144;-2.6972,.9708,-.6497;-.6882,-1.3732,-2.4877;1.1243,.7025,1.3692;.1015,2.2167,.9657;-.2395,2.8646,1.588;1.9969,-.7244,-1.2066;1.8849,-.5651,-.2324;-.6722,1.8217,.5196;2.7751,-.2309,-1.479;-.4512,-.4763,-2.2334;.4924,-.5307,-1.9304;-1.8607,.6519,-.298;-1.3711,.2408,-1.0657;1.4453,-.2183,1.3645;.6529,-.7399,1.5872; 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 CONF32 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 30 294.2178718935 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) -0.0138204255 0.000000 0.960938 0.000000 0.975393 1.553407 0.000000 3.545204 3.964982 2.571490 0.000000 4.108631 4.967924 3.689951 3.592933 0.000000 3.051424 3.673535 3.066463 4.330315 4.740210 0.000000 3.794467 4.285475 3.339628 3.463230 5.043525 1.871314 0.000000 4.271213 4.580968 3.817776 3.825356 5.896747 2.565652 0.960871 0.000000 4.260851 5.201105 4.229747 5.021751 3.044954 3.071168 4.118407 5.068702 0.000000 3.628389 4.522024 3.704398 4.850666 3.515781 2.179512 3.514865 4.426001 0.993502 0.000000 3.342642 3.860695 2.691707 2.488329 4.387741 2.280774 0.976494 1.554377 4.072662 3.577896 0.000000 5.108279 6.030836 5.055510 5.663778 3.783775 3.421822 4.372185 5.298761 0.960944 1.567877 4.482450 0.000000 3.979207 4.865082 3.450365 3.105967 0.961927 4.104911 4.218033 5.080274 2.666199 3.077221 3.592920 3.322396 0.000000 3.968888 4.914135 3.615886 3.750770 1.553813 3.578718 4.010997 4.943917 1.680696 2.196260 3.590654 2.346151 0.992520 0.000000 2.809957 3.371297 1.870280 0.961864 3.204801 3.419372 2.809881 3.328803 4.195256 3.938881 1.857267 4.864655 2.646754 3.098407 0.000000 3.082797 3.825549 2.276648 1.569876 2.256958 3.516886 3.193535 3.899498 3.506346 3.456213 2.345366 4.193387 1.650503 2.194439 0.998981 0.000000 2.834395 3.522191 3.098516 4.757246 4.552515 0.975172 2.809673 3.520364 2.677857 1.692191 3.059339 3.139141 4.075298 3.444113 3.801407 3.748140 0.000000 1.901275 2.581405 2.328247 4.376463 4.336428 1.533039 3.071121 3.713329 3.100272 2.204360 3.075319 3.763569 3.985630 3.527442 3.436436 3.477924 0.974438 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:1.3617,.1122,1.9128;2.2297,.126,2.3248;1.383,.7696,1.1926;1.2674,2.5334,-.6751;-2.0345,2.0545,.6581;.6083,-1.7373,-.3944;1.3764,-.7459,-1.7833;2.2579,-.8544,-2.1499;-2.3194,-.9105,.0265;-1.4609,-1.3826,.1912;1.3296,.1629,-1.4293;-2.7898,-1.4184,-.6401;-1.6682,1.6693,-.1436;-1.976,.7258,-.1451;.9664,1.6633,-.3967;-.028,1.7208,-.3199;.1165,-1.9507,.4202;.5472,-1.4015,1.1002; 1.5403263 1.3606209 1.1575990 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= 2.68D-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 -458.847485236310 -458.861544709050 -0.014059472740 -458.861637147465 -0.000092438415 -458.861692656562 -0.000055509098 -458.861707022445 -0.000014365882 -458.861707131568 -0.000000109123 -458.861707185981 -0.000000054413 -458.861707188100 -0.000000002119 -458.861707188159 -0.000000000059 -458.861707188 9 4.573280681328e+02 -1.674160493538e+03 4.637666667492e+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. PT492.200S Fri Sep 30 02:23:56 2022 -19.14364 -19.12784 -19.12708 -19.12708 -19.11552 -19.10184 -1.03589 -1.01710 -1.01479 -1.01389 -1.00033 -0.98480 -0.56086 -0.54097 -0.54046 -0.53782 -0.52580 -0.51086 -0.44322 -0.42532 -0.39869 -0.39656 -0.38562 -0.36063 -0.34322 -0.32576 -0.32101 -0.32076 -0.31622 -0.30038 -0.00377 0.03383 0.03986 0.04069 0.06138 0.09854 0.11412 0.11802 0.12602 0.12940 0.14163 0.14480 0.16115 0.16364 0.16752 0.18722 0.19732 0.20132 0.20941 0.21719 0.22694 0.23623 0.24019 0.24992 0.26642 0.26817 0.27403 0.27576 0.28941 0.29963 0.30609 0.34670 0.34944 0.37080 0.39945 0.41625 0.46948 0.47308 0.47884 0.48862 0.50300 0.52326 0.52757 0.54693 0.54825 0.57196 0.58167 0.58665 0.60812 0.61888 0.63016 0.64349 0.65670 0.68712 0.70250 0.72013 0.72679 0.75152 0.75680 0.78360 0.79937 0.81396 0.82139 0.83761 0.84334 0.85417 0.86219 0.87214 0.88491 0.89560 0.90504 0.92067 0.93373 0.93924 0.95526 0.96104 0.97484 0.99201 1.00008 1.01763 1.03516 1.05437 1.05791 1.07233 1.08039 1.08449 1.10237 1.10880 1.11426 1.11751 1.13265 1.14181 1.15818 1.17621 1.18843 1.19755 1.22804 1.23907 1.24954 1.25590 1.27382 1.28218 1.30461 1.31785 1.32044 1.33839 1.35168 1.38047 1.40572 1.43114 1.43697 1.47371 1.49455 1.50934 1.51491 1.53119 1.54740 1.55422 1.57160 1.59870 1.60753 1.64453 1.68145 1.72246 1.74220 1.78800 1.80960 1.82748 1.84857 1.95672 2.00599 2.04428 2.09955 2.12100 2.20082 2.22940 2.23392 2.27108 2.67633 2.68334 2.69834 2.71961 2.73159 2.74034 2.76732 2.79571 2.87928 2.88902 2.89411 2.95109 3.06514 3.10387 3.11258 3.15457 3.15564 3.17938 3.21199 3.22901 3.23282 3.27076 3.30031 3.31415 3.32629 3.35715 3.37412 3.38207 3.39160 3.41617 3.42215 3.43412 3.44648 3.46565 3.47448 3.48333 3.48777 3.50069 3.52604 3.53890 3.56520 3.59740 3.75758 3.77582 3.80165 3.84886 3.86824 3.94680 4.00112 4.00715 4.01495 4.01660 4.03801 4.10043 4.12515 4.15180 4.16068 4.18930 4.22453 4.25769 4.29628 4.30256 4.33289 4.35121 4.37198 4.40033 4.62264 4.63237 4.64432 4.64513 4.65532 4.71145 4.79796 4.82734 4.83990 4.84849 4.86254 4.88113 5.06860 5.07225 5.09807 5.11416 5.11567 5.12502 5.13178 5.14037 5.17156 5.18504 5.19024 5.23259 5.25086 5.26267 5.27270 5.28810 5.30127 5.30593 5.32382 5.35699 5.36747 5.38899 5.39909 5.43372 5.43792 5.45873 5.46826 5.48370 5.50043 5.50318 5.51956 5.56266 5.57344 5.58850 5.59374 5.60566 5.61528 5.63302 5.63989 5.68895 5.72335 5.74420 5.77891 5.79007 5.79240 5.80513 5.84698 5.90900 6.90814 6.93401 6.96263 6.96895 6.97297 6.99989 7.02132 7.02289 7.05604 7.07120 7.08572 7.13875 14.34876 14.34989 14.35313 14.38113 14.38657 14.39432 14.41066 14.41396 14.42388 14.42552 14.42944 14.43651 14.44246 14.44720 14.46075 14.46967 14.47651 14.48968 14.64934 14.65054 14.66350 14.67369 14.67738 14.69868 15.03492 15.05715 15.06234 15.07371 15.07879 15.10628 49.98170 49.98535 50.01029 50.03324 50.04286 50.06239 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 -0.616041 0.231927 0.372332 0.253958 0.226422 0.358813 -0.629215 0.228859 -0.718129 0.474122 0.387084 0.229398 -0.701253 0.474549 -0.732964 0.501407 -0.685843 0.344575 -0.00000 2.5739 2.8511 -0.6183 3.8905 -29.0024 -38.1050 -40.0801 3.0580 0.0597 3.7628 6.7268 -2.3758 -4.3509 3.0580 0.0597 3.7628 21.8987 32.3810 2.2586 1.9593 -2.5791 -5.0604 14.7783 0.2686 -5.3726 -11.0626 -490.3366 -459.4554 -339.1345 10.8268 18.1424 30.5632 15.1183 5.9333 -1.4879 -143.6057 -89.0401 -129.7015 39.0092 -18.0308 -4.7859 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-070 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8617072 RMSD=7.779e-09 Dipole=-1.4407831,0.513426,0.0582224 Quadrupole=3.0273277,-2.1289808,-0.8983469,0.1590045,-3.9512283,3.0668379 PG=C01 [X(H12O6)] 0 -1.1621686965 -1.3057889658 1.5928973981 0 -1.715676935 -1.4004475957 2.372685723 0 -1.6021721972 -0.6553116701 1.0143918935 0 -2.6971741747 0.970840793 -0.649687462 0 -0.688176564 -1.3732258623 -2.4877434458 0 1.1243117176 0.7024820743 1.3691873886 0 0.1014707683 2.2166815642 0.9656850851 0 -0.2395246848 2.8645782945 1.5879597304 0 1.9968684895 -0.7243784649 -1.2066199914 0 1.884943341 -0.5650686864 -0.2323824953 0 -0.6722133229 1.8217194922 0.519637343 0 2.7751479881 -0.2309341704 -1.4790294896 0 -0.4511541193 -0.4763241383 -2.2333976701 0 0.492420087 -0.5306745149 -1.930396981 0 -1.8606552463 0.6518835022 -0.2980002369 0 -1.3710608388 0.2408406946 -1.0656619842 0 1.4453303843 -0.2183247657 1.3644951671 0 0.652932643 -0.739909261 1.5871732938