Gaussian 16 GINC-CIBELES2-206 LAMSABHI Optimization 6Agua-solo CONF49 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:-.0204,-1.9054,2.2149;.3815,-2.0632,1.3408;-.3701,-2.7525,2.4947;1.5776,.957,-1.1602;1.2124,-1.1486,-.6499;-.2598,2.1844,-.9247;-1.5584,2.0415,.1108;-1.6727,1.0868,.3402;-1.8459,-.571,.5434;-1.3774,-.8999,1.3317;-2.3958,2.3127,-.2683;-1.3655,-1.0014,-.1732;.6393,-1.9377,-.4684;.9577,-2.6355,-1.042;2.1367,.1948,-.8686;2.5046,.4593,-.0233;.544,2.2293,-1.4992;.9078,3.1066,-1.3743; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212878/Gau-27024.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212878/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF49 #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 CONF49 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 1 1 1 2 4 4 5 5 6 6 7 7 8 9 9 13 15 17 2 3 10 13 15 17 13 15 7 17 8 11 9 10 12 14 16 18 0.975 0.9581 1.906 1.8317 0.9893 1.674 0.992 1.6452 1.6671 0.9889 0.9885 0.9583 1.6791 0.9742 0.9642 0.9579 0.959 0.9579 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 2 2 3 1 6 6 8 8 8 10 1 2 2 5 4 4 5 4 4 6 1 1 1 2 7 7 7 9 9 9 10 13 13 13 15 15 15 17 17 17 3 10 10 13 8 11 11 10 12 12 9 5 14 14 5 16 16 6 18 18 105.6137 87.9014 109.9893 158.8212 108.4838 114.2522 105.3076 112.4394 107.4209 102.1874 153.5723 108.4511 126.0424 106.1353 110.5299 105.3131 108.8793 110.4619 115.7946 105.9379 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 A21 A22 A23 A24 A25 A26 A27 A28 15 13 7 7 15 13 7 7 4 5 6 8 4 5 6 8 17 15 17 9 17 15 17 9 9 7 2 4 9 7 2 4 -1 -1 -1 -1 -2 -2 -2 -2 175.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.9644 176.5576 176.6053 176.3688 177.4248 181.6329 185.6231 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 10 2 3 1 1 6 6 11 11 8 8 11 11 2 2 14 14 5 5 16 16 8 12 1 1 1 1 2 2 7 7 7 7 7 7 7 7 13 13 13 13 15 15 15 15 9 9 2 2 10 10 13 13 9 9 9 9 17 17 17 17 15 15 15 15 17 17 17 17 10 10 13 13 9 9 5 14 10 12 10 12 4 18 4 18 4 16 4 16 6 18 6 18 1 1 115.4164 5.2383 8.5654 -97.2934 86.3752 -146.3883 93.0306 -18.2516 -146.2043 102.5135 -27.5042 -152.7059 -144.7636 90.0348 -100.6048 13.9326 121.4483 -124.0143 41.7254 160.7777 -73.7163 45.3361 -113.1493 1.7217 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 312 210 285.2815707727 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= 5.55D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 24 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00167 0.00222 0.00351 0.00453 0.00572 0.01019 0.01060 0.01442 0.01501 0.01762 0.01863 0.02087 0.02359 0.02816 0.03050 0.03406 0.03933 0.04789 0.06126 0.06417 0.06636 0.06906 0.07963 0.08307 0.09143 0.09907 0.10621 0.11301 0.12615 0.13687 0.14445 0.15119 0.15525 0.16286 0.21376 0.47550 0.48247 0.49312 0.49702 0.51552 0.52567 0.53937 0.55780 0.55869 0.55957 0.56089 0.57687 -6.68041790e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.84176 1.81587 3.79843 3.57474 1.86632 3.24507 1.87655 3.17085 3.23771 1.86665 1.86951 1.81649 3.22566 1.83639 1.83742 1.81670 1.81763 1.81560 1.86068 1.57037 2.27820 2.66816 1.90806 2.11254 1.84851 2.05608 1.93284 1.78112 2.47474 1.89164 2.26346 1.86307 1.96619 1.84638 1.98321 1.98033 2.15171 1.86126 3.04585 3.06838 3.02638 3.05196 3.14098 3.07789 3.14348 3.21458 2.68934 0.37347 -0.08467 -2.04063 1.30470 -2.67304 1.65188 -0.37198 -2.36180 1.89753 -0.27433 -2.68393 -2.41383 1.45975 -1.79525 0.27847 1.97118 -2.23828 0.60826 2.88605 -1.54146 0.73633 -2.01466 0.10535 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00045 -0.00014 0.00004 -0.00041 0.00005 -0.00054 -0.00015 0.00000 0.00001 -0.00001 -0.00028 -0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00008 0.00026 0.00012 0.00026 -0.00003 0.00006 0.00016 0.00018 0.00003 0.00017 -0.00006 -0.00000 0.00001 0.00033 -0.00003 0.00026 0.00007 -0.00022 0.00004 0.00003 -0.00007 -0.00041 -0.00025 0.00012 0.00018 -0.00014 0.00014 0.00019 -0.00006 0.00008 0.00006 -0.00029 -0.00036 0.00010 -0.00012 0.00021 -0.00001 -0.00008 0.00013 -0.00031 -0.00009 0.00005 0.00043 0.00005 0.00043 0.00034 0.00029 -0.00019 -0.00024 -0.00031 0.00003 -0.00000 -0.00001 -0.00003 -0.00023 -0.00000 0.00003 -0.00005 0.00035 -0.00014 0.00001 -0.00002 -0.00000 0.00015 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00004 0.00027 -0.00002 0.00004 0.00004 -0.00001 0.00001 -0.00004 0.00004 -0.00002 0.00002 0.00006 -0.00005 0.00003 -0.00007 0.00002 0.00004 0.00001 -0.00005 0.00007 -0.00005 -0.00000 -0.00008 0.00002 0.00016 0.00005 0.00015 0.00032 0.00001 -0.00038 -0.00054 0.00007 0.00010 0.00024 0.00022 0.00025 0.00023 0.00004 0.00005 -0.00003 -0.00001 0.00023 0.00019 0.00012 0.00007 -0.00020 -0.00021 -0.00023 -0.00023 0.00024 0.00022 -0.00000 -0.00001 -0.00048 -0.00038 0.00004 -0.00038 0.00000 -0.00020 -0.00029 0.00001 -0.00002 -0.00001 -0.00013 -0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00053 0.00010 0.00029 0.00002 0.00005 0.00017 0.00014 0.00006 0.00015 -0.00004 0.00006 -0.00003 0.00036 -0.00010 0.00028 0.00011 -0.00021 -0.00001 0.00009 -0.00012 -0.00042 -0.00034 0.00014 0.00034 -0.00009 0.00029 0.00051 -0.00005 -0.00030 -0.00048 -0.00022 -0.00026 0.00034 0.00010 0.00046 0.00022 -0.00005 0.00018 -0.00033 -0.00010 0.00028 0.00062 0.00017 0.00051 0.00014 0.00008 -0.00042 -0.00048 -0.00007 0.00025 1.84176 1.81586 3.79796 3.57436 1.86636 3.24470 1.87655 3.17065 3.23741 1.86666 1.86950 1.81648 3.22553 1.83637 1.83735 1.81669 1.81763 1.81560 1.86071 1.57033 2.27873 2.66826 1.90835 2.11256 1.84856 2.05625 1.93298 1.78118 2.47489 1.89160 2.26352 1.86304 1.96654 1.84628 1.98349 1.98044 2.15150 1.86125 3.04594 3.06826 3.02596 3.05162 3.14112 3.07823 3.14339 3.21487 2.68986 0.37341 -0.08497 -2.04112 1.30448 -2.67330 1.65222 -0.37188 -2.36134 1.89774 -0.27438 -2.68375 -2.41416 1.45965 -1.79498 0.27909 1.97134 -2.23777 0.60840 2.88613 -1.54188 0.73585 -2.01473 0.10560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.000837 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.330696e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 5 6 6 7 7 8 9 9 13 15 17 2 3 10 13 15 17 13 15 7 17 8 11 9 10 12 14 16 18 0.9746 0.9609 2.01 1.8917 0.9876 1.7172 0.993 1.6779 1.7133 0.9878 0.9893 0.9612 1.7069 0.9718 0.9723 0.9614 0.9618 0.9608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 6 6 8 8 8 10 1 2 2 5 4 4 5 4 4 6 1 1 1 2 7 7 7 9 9 9 10 13 13 13 15 15 15 17 17 17 3 10 10 13 8 11 11 10 12 12 9 5 14 14 5 16 16 6 18 18 106.6092 89.9754 130.5313 152.8742 109.3238 121.0396 105.9118 117.8047 110.7436 102.0508 141.7921 108.3831 129.6868 106.7462 112.6542 105.7895 113.6295 113.4646 123.2841 106.6425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 A24 A25 A26 A27 15 13 7 7 15 13 7 4 5 6 8 4 5 6 17 15 17 9 17 15 17 9 7 2 4 9 7 2 -1 -1 -1 -1 -2 -2 -2 174.5142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.8052 173.3988 174.8643 179.965 176.3498 180.1081 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 10 2 3 1 1 6 6 11 11 8 8 11 11 2 2 14 14 5 5 16 16 8 1 1 1 1 2 2 7 7 7 7 7 7 7 7 13 13 13 13 15 15 15 15 9 2 2 10 10 13 13 9 9 9 9 17 17 17 17 15 15 15 15 17 17 17 17 10 13 13 9 9 5 14 10 12 10 12 4 18 4 18 4 16 4 16 6 18 6 18 1 154.088 21.3981 -4.8512 -116.9198 74.7536 -153.1541 94.6456 -21.3128 -135.3213 108.7203 -15.7178 -153.7777 -138.3023 83.6377 -102.8605 15.9553 112.94 -128.2442 34.8509 165.3586 -88.3193 42.1884 -115.4315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0130896013 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:-.0204,-1.9054,2.2149;.3815,-2.0632,1.3408;-.3701,-2.7525,2.4947;1.5776,.957,-1.1602;1.2124,-1.1486,-.6499;-.2598,2.1844,-.9247;-1.5584,2.0415,.1108;-1.6728,1.0868,.3401;-1.8459,-.571,.5434;-1.3774,-.8999,1.3317;-2.3958,2.3127,-.2683;-1.3655,-1.0014,-.1733;.6393,-1.9377,-.4684;.9577,-2.6355,-1.0421;2.1367,.1948,-.8686;2.5046,.4593,-.0234;.544,2.2293,-1.4992;.9078,3.1066,-1.3743; 0.000000 0.974988 0.000000 0.958143 1.539970 0.000000 4.705093 4.099577 5.559767 0.000000 3.209312 2.342980 3.868456 2.197029 0.000000 5.161517 4.856511 6.006415 2.222094 3.653938 0.000000 4.729813 4.703697 5.484271 3.553266 4.293291 1.667080 0.000000 3.898519 3.891502 4.591174 3.582223 3.781678 2.191163 0.988504 0.000000 2.811962 2.797117 3.277849 4.117866 3.333276 3.501902 2.663617 1.679143 0.000000 1.905958 2.108833 2.408164 4.288242 3.270396 3.981626 3.189860 2.239940 0.974181 0.000000 5.440663 5.426828 6.114960 4.291927 5.014431 2.238283 0.958301 1.547788 3.045750 3.730608 0.000000 2.886173 2.543965 3.342888 3.670270 2.625733 3.454953 3.062214 2.172237 0.964191 1.508404 3.471825 0.000000 2.763391 1.831715 3.234557 3.120558 0.992042 4.243559 4.582452 3.891855 3.011240 2.895535 5.226541 2.232213 0.000000 3.478164 2.517403 3.779561 3.647485 1.558775 4.972655 5.434523 4.762905 3.825705 3.754941 6.027334 2.970231 0.957853 0.000000 4.309525 3.613923 5.126583 0.989251 1.645228 3.115253 4.245404 4.094983 4.294349 4.288194 5.038774 3.765645 2.636279 3.070983 0.000000 4.120371 3.568109 4.991978 1.549002 2.155816 3.380834 4.362260 4.239834 4.506614 4.330539 5.244846 4.139324 3.069712 3.606772 0.959009 0.000000 5.586558 5.149549 6.450202 1.673986 3.546608 0.988946 2.654668 3.098796 4.210180 4.636574 3.188128 3.980214 4.293687 4.903782 2.659710 3.025768 0.000000 6.234132 5.863053 7.136569 2.261712 4.327114 1.554301 3.069548 3.698422 4.978474 5.347580 3.573137 4.846274 5.132009 5.751943 3.200723 3.373845 0.957905 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:-2.7264,-.3704,-.9778;-2.4342,.3525,-.3925;-3.6176,-.5842,-.6985;1.4555,1.6275,-.1662;-.6523,1.6169,.4535;2.3509,-.4028,-.0494;1.6827,-1.9176,-.2447;.7299,-1.8758,.0154;-.8309,-1.7079,.6114;-1.476,-1.5013,-.0887;2.0683,-2.5931,.3151;-.8502,-.9075,1.1486;-1.4547,1.2252,.8859;-1.7834,1.8916,1.4903;.6688,2.204,-.3318;.5144,2.1565,-1.2771;2.6947,.5205,.0363;3.4209,.5895,-.5845; 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0.000000 0.974618 0.000000 0.960917 1.551979 0.000000 4.685903 4.181362 5.578877 0.000000 3.209986 2.397778 3.942205 2.251096 0.000000 5.299003 5.068758 6.254523 2.296823 3.753618 0.000000 4.930623 4.927353 5.828396 3.644190 4.354471 1.713320 0.000000 4.079568 4.084113 4.947195 3.632375 3.808589 2.244094 0.989304 0.000000 2.838017 2.799016 3.583193 4.067007 3.216634 3.561685 2.692081 1.706947 0.000000 2.010044 2.233490 2.733870 4.346881 3.329362 4.105230 3.278242 2.324976 0.971775 0.000000 5.631927 5.625297 6.486424 4.422902 5.062813 2.357513 0.961246 1.556967 3.106713 3.810908 0.000000 2.772049 2.400258 3.518823 3.603575 2.408081 3.567687 3.137040 2.243827 0.972320 1.511388 3.599913 0.000000 2.794642 1.891669 3.409162 3.168965 0.993026 4.316022 4.584632 3.869604 2.861418 2.935544 5.202539 1.967889 0.000000 3.564903 2.612518 4.025920 3.691379 1.568577 4.964632 5.326764 4.639047 3.608954 3.765056 5.865545 2.658282 0.961355 0.000000 4.270710 3.666177 5.086779 0.987614 1.677940 3.198851 4.348657 4.148091 4.202954 4.336376 5.155222 3.609965 2.668062 3.132833 0.000000 4.146631 3.687841 4.937103 1.554829 2.243751 3.573653 4.647451 4.460916 4.533141 4.483802 5.535394 4.064823 3.163759 3.733967 0.961847 0.000000 5.637783 5.295683 6.589134 1.717219 3.624754 0.987786 2.696948 3.132431 4.230438 4.721544 3.318060 4.048148 4.357419 4.915010 2.701959 3.113229 0.000000 6.354503 6.083373 7.310160 2.383856 4.478536 1.562821 3.154714 3.770079 5.030870 5.471255 3.723678 4.937640 5.256545 5.828489 3.345353 3.578135 0.960772 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:-2.7644,-.3928,-1.0192;-2.5762,.2654,-.3255;-3.721,-.4587,-1.083;1.3462,1.7105,-.2211;-.7485,1.5244,.5822;2.4571,-.2973,-.1215;1.8466,-1.8982,-.1342;.8772,-1.8804,.062;-.7586,-1.6915,.5119;-1.421,-1.6418,-.1974;2.2189,-2.5751,.4377;-.8931,-.8471,.9748;-1.4882,1.0281,1.021;-1.7386,1.5347,1.7988;.5129,2.2389,-.2627;.3284,2.3634,-1.1985;2.7008,.6599,-.1206;3.4778,.7466,-.679; 1.7735347 1.1420673 0.7981755 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= 6.75D-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 -1.79770219e-01 2.82441716e-01 1.60364684e-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 -0.001260283 0.004094010 0.000456461 0.001196408 -0.001614340 -0.002495730 -0.000337417 -0.003480549 0.002211522 -0.000066703 0.001200329 -0.000354524 0.001346228 0.000702585 -0.001458546 -0.001076122 0.000981969 0.000926597 0.002279392 0.001129500 0.000065360 -0.001480028 -0.001284656 0.000793426 -0.001167664 0.002049959 0.000457853 0.000737666 -0.001150581 0.002811703 -0.003646904 0.001532345 -0.000531218 0.002296577 -0.003018278 -0.002931449 -0.003760944 0.000708238 0.003063079 0.000786172 -0.002807427 -0.002234779 -0.000172269 -0.002020897 -0.001186721 0.002420493 0.001333871 0.002573355 0.000749575 -0.002088977 -0.001742279 0.001155822 0.003732899 -0.000424112 0.004094010 0.001929532 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.840867357241 -458.840867934920 -0.000000577680 -458.840867909964 0.000000024956 -458.840867959516 -0.000000049552 -458.840867959632 -0.000000000116 -458.840867959679 -0.000000000047 -458.840867960 6 4.573803924231e+02 -1.651877533110e+03 4.525658346983e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT4374.600S Fri Sep 30 02:30:19 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 -0.624808 0.367322 0.258863 0.449611 0.453279 0.431870 -0.700259 0.431389 -0.629530 0.348108 0.266342 0.305778 -0.779422 0.297759 -0.689496 0.256867 -0.712892 0.269218 -0.00000 -19.13656 -19.12836 -19.12540 -19.12350 -19.11951 -19.11516 -1.03181 -1.02032 -1.01732 -1.01015 -1.00402 -0.99649 -0.55423 -0.54512 -0.54023 -0.53834 -0.53018 -0.51956 -0.43704 -0.42938 -0.40769 -0.39065 -0.38433 -0.36091 -0.33506 -0.32774 -0.32068 -0.32005 -0.31657 -0.31139 0.00081 0.02847 0.04161 0.05083 0.06375 0.09203 0.11166 0.11862 0.12154 0.12827 0.14035 0.15160 0.15727 0.17037 0.17260 0.18106 0.18623 0.19773 0.21010 0.21973 0.22125 0.22979 0.23274 0.24948 0.25754 0.26472 0.27568 0.28599 0.29228 0.29843 0.30723 0.31936 0.33613 0.35683 0.40725 0.41041 0.48555 0.49204 0.49901 0.50575 0.52822 0.55286 0.56532 0.58340 0.59299 0.61057 0.62129 0.62905 0.90486 0.92371 0.94960 0.95794 0.96592 0.98260 0.98574 1.00352 1.00802 1.02897 1.03703 1.04533 1.05661 1.06798 1.07616 1.08313 1.09434 1.13097 1.20412 1.22148 1.26838 1.27536 1.27845 1.29723 1.31368 1.32435 1.32870 1.33397 1.35305 1.38191 1.39179 1.41579 1.42407 1.43759 1.46538 1.52365 1.54122 1.57350 1.59364 1.60915 1.63526 1.65176 1.71234 1.73398 1.74570 1.79825 1.82508 1.83553 2.01271 2.01890 2.02206 2.03041 2.03474 2.13456 2.20483 2.27397 2.30150 2.31624 2.32685 2.34459 2.43882 2.46140 2.46706 2.49916 2.53154 2.58215 2.64660 2.68227 2.69143 2.72880 2.74283 2.80178 3.06787 3.09051 3.10329 3.11437 3.12140 3.12985 3.13705 3.14650 3.15804 3.17436 3.18785 3.20596 3.29306 3.30041 3.31260 3.31826 3.31963 3.39288 3.66118 3.67444 3.70016 3.70701 3.73622 3.75053 3.87912 3.89665 3.90360 3.90735 3.91455 3.93163 4.95554 4.97021 4.98061 4.98465 4.99554 5.00968 5.34621 5.37580 5.38134 5.39654 5.42442 5.45763 5.64388 5.64640 5.65443 5.66189 5.66208 5.67620 49.85795 49.87178 49.87320 49.90457 49.91492 49.92549 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 -0.624441 0.348795 0.269888 0.444068 0.443990 0.428380 -0.697374 0.426237 -0.648539 0.337116 0.267351 0.338497 -0.768716 0.299389 -0.687709 0.261618 -0.711920 0.273368 -0.00000 -2.94953718e-01 4.15311120e-01 5.04957370e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7497 1.0556 0.1283 1.3011 -26.1633 -41.4555 -38.1229 -4.7373 -3.6943 -2.7738 9.0840 -6.2083 -2.8757 -4.7373 -3.6943 -2.7738 -16.4714 -10.1483 7.9786 4.0758 -2.9714 -11.1379 -1.0815 14.1503 -0.7737 -18.9887 -604.6293 -588.6462 -133.4248 9.6350 -12.5769 -54.1734 -20.6017 -24.0848 4.0927 -224.9895 -167.0665 -99.8465 -11.8993 10.0312 -9.2331 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.840868 8.017E-9 1.435E-5 -2.7196959,7.6862342,-4.9665383,-0.7926655,3.0253028,-2.1434071 C01 [X(H12O6)] 0.3592432 -0.3607951 -0.0529346 -0.000020327 -0.000004076 -0.000002343 0.000000618 0.000007882 -0.000013188 0.000009833 0.000006891 -0.000001199 0.000005585 0.000019901 0.000009892 -0.000017169 -0.000036877 0.000001637 -0.000021151 0.000018136 0.000012487 0.000018721 -0.000018313 -0.000024156 -0.000004042 0.000021395 0.000008278 0.000024688 -0.000024590 -0.000008989 0.000008950 -0.000008672 -0.000012017 0.000002349 -0.000001005 0.000008111 -0.000021029 0.000026923 0.000018330 0.000001160 0.000005815 0.000021458 0.000005466 0.000006707 -0.000004329 -0.000002908 -0.000011281 -0.000012692 -0.000000015 0.000015200 -0.000001859 0.000015549 -0.000027492 -0.000004369 -0.000006278 0.000003457 0.000004949 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:.0189,-1.9528,2.2342;.3449,-2.1993,1.3494;-.0194,-2.7636,2.7485;1.6413,.9718,-1.048;1.1414,-1.1912,-.6751;-.2343,2.2921,-.9275;-1.6982,2.054,-.0697;-1.764,1.1071,.209;-1.7771,-.5701,.5263;-1.4498,-.8705,1.3906;-2.5462,2.2714,-.4667;-1.1893,-1.0414,-.0883;.5083,-1.9398,-.5173;.66,-2.5829,-1.2155;2.1391,.1502,-.8189;2.6274,.3553,-.0159;.6433,2.3294,-1.3793;.9492,3.2377,-1.3117; Gaussian 16 GINC-CIBELES2-206 LAMSABHI Optimization 6Agua-solo CONF49 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:.0189,-1.9528,2.2342;.3449,-2.1993,1.3494;-.0194,-2.7636,2.7485;1.6413,.9718,-1.048;1.1414,-1.1912,-.6751;-.2343,2.2921,-.9275;-1.6982,2.054,-.0697;-1.764,1.1071,.209;-1.7771,-.5701,.5263;-1.4498,-.8705,1.3906;-2.5462,2.2714,-.4667;-1.1893,-1.0414,-.0883;.5083,-1.9398,-.5173;.66,-2.5829,-1.2155;2.1391,.1502,-.8189;2.6274,.3553,-.0159;.6433,2.3294,-1.3793;.9492,3.2377,-1.3117; Optimization 6Agua-solo CONF49 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/CONF49/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 5 6 6 7 7 8 9 9 13 15 17 2 3 10 13 15 17 13 15 7 17 8 11 9 10 12 14 16 18 0.9746 0.9609 2.01 1.8917 0.9876 1.7172 0.993 1.6779 1.7133 0.9878 0.9893 0.9612 1.7069 0.9718 0.9723 0.9614 0.9618 0.9608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 6 6 8 8 8 10 1 2 2 5 4 4 5 4 4 6 1 1 1 2 7 7 7 9 9 9 10 13 13 13 15 15 15 17 17 17 3 10 10 13 8 11 11 10 12 12 9 5 14 14 5 16 16 6 18 18 106.6092 89.9754 130.5313 152.8742 109.3238 121.0396 105.9118 117.8047 110.7436 102.0508 141.7921 108.3831 129.6868 106.7462 112.6542 105.7895 113.6295 113.4646 123.2841 106.6425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 A25 A26 A27 A28 15 13 7 7 15 13 7 7 4 5 6 8 4 5 6 8 17 15 17 9 17 15 17 9 9 7 2 4 9 7 2 4 -1 -1 -1 -1 -2 -2 -2 -2 174.5142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.8052 173.3988 174.8643 179.965 176.3498 180.1081 184.1817 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 10 2 3 1 1 6 6 11 11 8 8 11 11 2 2 14 14 5 5 16 16 8 12 1 1 1 1 2 2 7 7 7 7 7 7 7 7 13 13 13 13 15 15 15 15 9 9 2 2 10 10 13 13 9 9 9 9 17 17 17 17 15 15 15 15 17 17 17 17 10 10 13 13 9 9 5 14 10 12 10 12 4 18 4 18 4 16 4 16 6 18 6 18 1 1 154.088 21.3981 -4.8512 -116.9198 74.7536 -153.1541 94.6456 -21.3128 -135.3213 108.7203 -15.7178 -153.7777 -138.3023 83.6377 -102.8605 15.9553 112.94 -128.2442 34.8509 165.3586 -88.3193 42.1884 -115.4315 6.0363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00051 0.00100 0.00143 0.00163 0.00228 0.00353 0.00421 0.00478 0.00565 0.00669 0.00802 0.00967 0.01094 0.01261 0.01283 0.01580 0.01611 0.01750 0.01933 0.02172 0.02261 0.02373 0.02468 0.02562 0.02796 0.02946 0.03671 0.04724 0.06668 0.07146 0.07546 0.08032 0.08745 0.10426 0.13024 0.42582 0.44050 0.44701 0.45469 0.48878 0.49276 0.50151 0.54036 0.54254 0.54293 0.54361 0.54427 Angle between quadratic step and forces= 70.51 degrees. 1 2 3 0.00169399 0.00000232 0.00000000 0.00000223 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.84176 1.81587 3.79843 3.57474 1.86632 3.24507 1.87655 3.17085 3.23771 1.86665 1.86951 1.81649 3.22566 1.83639 1.83742 1.81670 1.81763 1.81560 1.86068 1.57037 2.27820 2.66816 1.90806 2.11254 1.84851 2.05608 1.93284 1.78112 2.47474 1.89164 2.26346 1.86307 1.96619 1.84638 1.98321 1.98033 2.15171 1.86126 3.04585 3.06838 3.02638 3.05196 3.14098 3.07789 3.14348 3.21458 2.68934 0.37347 -0.08467 -2.04063 1.30470 -2.67304 1.65188 -0.37198 -2.36180 1.89753 -0.27433 -2.68393 -2.41383 1.45975 -1.79525 0.27847 1.97118 -2.23828 0.60826 2.88605 -1.54146 0.73633 -2.01466 0.10535 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00331 -0.00164 0.00005 -0.00048 -0.00013 0.00079 -0.00099 0.00008 -0.00003 -0.00002 0.00010 0.00004 -0.00014 0.00001 -0.00000 0.00001 0.00017 0.00025 0.00296 0.00040 0.00065 0.00071 0.00003 0.00028 -0.00048 -0.00005 0.00130 0.00087 0.00007 -0.00020 0.00049 -0.00016 0.00083 0.00042 -0.00003 -0.00010 0.00023 0.00002 -0.00020 -0.00028 0.00003 0.00084 -0.00009 0.00071 0.00198 -0.00137 -0.00120 -0.00269 0.00154 0.00251 0.00021 0.00047 0.00130 0.00157 0.00049 0.00024 -0.00071 -0.00097 0.00278 0.00365 0.00189 0.00276 -0.00193 -0.00155 -0.00329 -0.00291 0.00217 0.00167 0.00005 -0.00003 -0.00331 -0.00164 0.00005 -0.00048 -0.00013 0.00079 -0.00099 0.00008 -0.00003 -0.00002 0.00010 0.00004 -0.00014 0.00001 -0.00000 0.00001 0.00017 0.00025 0.00296 0.00040 0.00065 0.00071 0.00003 0.00027 -0.00048 -0.00005 0.00130 0.00087 0.00007 -0.00020 0.00049 -0.00016 0.00083 0.00042 -0.00003 -0.00010 0.00023 0.00002 -0.00020 -0.00028 0.00003 0.00084 -0.00009 0.00071 0.00197 -0.00137 -0.00120 -0.00269 0.00154 0.00251 0.00021 0.00047 0.00130 0.00157 0.00049 0.00024 -0.00071 -0.00097 0.00278 0.00365 0.00189 0.00276 -0.00193 -0.00155 -0.00329 -0.00291 0.00217 0.00167 1.84181 1.81584 3.79512 3.57309 1.86637 3.24459 1.87641 3.17164 3.23671 1.86672 1.86948 1.81648 3.22576 1.83643 1.83728 1.81670 1.81762 1.81560 1.86085 1.57062 2.28116 2.66856 1.90871 2.11325 1.84854 2.05636 1.93236 1.78107 2.47603 1.89252 2.26353 1.86287 1.96668 1.84622 1.98404 1.98075 2.15169 1.86116 3.04607 3.06840 3.02618 3.05168 3.14101 3.07873 3.14339 3.21529 2.69132 0.37209 -0.08587 -2.04333 1.30623 -2.67054 1.65208 -0.37151 -2.36050 1.89910 -0.27384 -2.68369 -2.41455 1.45879 -1.79247 0.28212 1.97307 -2.23552 0.60633 2.88450 -1.54475 0.73341 -2.01250 0.10702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.006409 0.001694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.449966e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 283.1031955245 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) -0.0127574958 0.000000 0.974618 0.000000 0.960917 1.551979 0.000000 4.685903 4.181362 5.578877 0.000000 3.209986 2.397778 3.942205 2.251096 0.000000 5.299003 5.068758 6.254523 2.296823 3.753618 0.000000 4.930623 4.927353 5.828396 3.644190 4.354471 1.713320 0.000000 4.079568 4.084113 4.947195 3.632375 3.808589 2.244094 0.989304 0.000000 2.838017 2.799016 3.583193 4.067007 3.216634 3.561685 2.692081 1.706947 0.000000 2.010044 2.233490 2.733870 4.346881 3.329362 4.105230 3.278242 2.324976 0.971775 0.000000 5.631927 5.625297 6.486424 4.422902 5.062813 2.357513 0.961246 1.556967 3.106713 3.810908 0.000000 2.772049 2.400258 3.518823 3.603575 2.408081 3.567687 3.137040 2.243827 0.972320 1.511388 3.599913 0.000000 2.794642 1.891669 3.409162 3.168965 0.993026 4.316022 4.584632 3.869604 2.861418 2.935544 5.202539 1.967889 0.000000 3.564903 2.612518 4.025920 3.691379 1.568577 4.964632 5.326764 4.639047 3.608954 3.765056 5.865545 2.658282 0.961355 0.000000 4.270710 3.666177 5.086779 0.987614 1.677940 3.198851 4.348657 4.148091 4.202954 4.336376 5.155222 3.609965 2.668062 3.132833 0.000000 4.146631 3.687841 4.937103 1.554829 2.243751 3.573653 4.647451 4.460916 4.533141 4.483802 5.535394 4.064823 3.163759 3.733967 0.961847 0.000000 5.637783 5.295683 6.589134 1.717219 3.624754 0.987786 2.696948 3.132431 4.230438 4.721544 3.318060 4.048148 4.357419 4.915010 2.701959 3.113229 0.000000 6.354503 6.083373 7.310160 2.383856 4.478536 1.562821 3.154714 3.770079 5.030870 5.471255 3.723678 4.937640 5.256545 5.828489 3.345353 3.578135 0.960772 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:-2.7644,-.3928,-1.0192;-2.5762,.2654,-.3255;-3.721,-.4587,-1.083;1.3462,1.7105,-.2211;-.7485,1.5244,.5822;2.4571,-.2973,-.1215;1.8466,-1.8982,-.1342;.8772,-1.8804,.062;-.7586,-1.6915,.5119;-1.421,-1.6418,-.1974;2.2189,-2.5751,.4377;-.8931,-.8471,.9748;-1.4882,1.0281,1.021;-1.7386,1.5347,1.7988;.5129,2.2389,-.2627;.3284,2.3634,-1.1985;2.7008,.6599,-.1206;3.4778,.7466,-.679; 1.7735347 1.1420673 0.7981755 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= 6.75D-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 -458.840867959679 -458.840867960 1 4.573803955515e+02 -1.651877556192e+03 4.525658546525e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. 5491 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929618. 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= 2.64D+01 1.08D+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= 1.28D+00 1.75D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.04D-02 1.45D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.20D-05 9.06D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.36D-08 2.09D-05. 25 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 2.63D-11 4.89D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.47D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 298 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.948 -0.760 53.296 -0.062 -0.680 46.736 63.768 -0.794 59.736 -0.190 -0.109 57.826 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1150.600S Fri Sep 30 02:32:55 2022 -19.13656 -19.12836 -19.12540 -19.12350 -19.11951 -19.11516 -1.03181 -1.02032 -1.01732 -1.01015 -1.00402 -0.99649 -0.55423 -0.54512 -0.54023 -0.53834 -0.53018 -0.51956 -0.43704 -0.42938 -0.40769 -0.39066 -0.38433 -0.36091 -0.33506 -0.32774 -0.32068 -0.32005 -0.31657 -0.31139 0.00081 0.02847 0.04161 0.05083 0.06375 0.09203 0.11166 0.11862 0.12154 0.12827 0.14035 0.15160 0.15727 0.17037 0.17260 0.18106 0.18623 0.19773 0.21010 0.21973 0.22125 0.22979 0.23274 0.24948 0.25754 0.26472 0.27568 0.28599 0.29228 0.29843 0.30723 0.31936 0.33613 0.35683 0.40725 0.41041 0.48555 0.49204 0.49901 0.50575 0.52822 0.55286 0.56532 0.58340 0.59299 0.61057 0.62129 0.62905 0.90486 0.92371 0.94960 0.95794 0.96592 0.98260 0.98574 1.00352 1.00802 1.02897 1.03703 1.04533 1.05661 1.06798 1.07616 1.08313 1.09434 1.13097 1.20412 1.22148 1.26838 1.27536 1.27845 1.29723 1.31368 1.32435 1.32870 1.33397 1.35305 1.38191 1.39179 1.41579 1.42407 1.43759 1.46538 1.52365 1.54122 1.57350 1.59364 1.60915 1.63526 1.65176 1.71234 1.73398 1.74570 1.79825 1.82508 1.83553 2.01271 2.01890 2.02206 2.03041 2.03474 2.13456 2.20483 2.27397 2.30150 2.31624 2.32685 2.34459 2.43882 2.46140 2.46706 2.49916 2.53154 2.58215 2.64660 2.68227 2.69143 2.72880 2.74283 2.80178 3.06787 3.09050 3.10329 3.11437 3.12140 3.12985 3.13705 3.14650 3.15804 3.17436 3.18785 3.20596 3.29306 3.30041 3.31260 3.31826 3.31963 3.39288 3.66118 3.67444 3.70016 3.70701 3.73622 3.75053 3.87912 3.89665 3.90360 3.90735 3.91455 3.93163 4.95554 4.97021 4.98061 4.98465 4.99554 5.00968 5.34621 5.37580 5.38134 5.39654 5.42442 5.45763 5.64388 5.64640 5.65443 5.66189 5.66208 5.67620 49.85795 49.87178 49.87320 49.90457 49.91492 49.92549 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 -0.624441 0.348795 0.269888 0.444068 0.443990 0.428380 -0.697374 0.426238 -0.648539 0.337116 0.267351 0.338496 -0.768716 0.299389 -0.687709 0.261618 -0.711920 0.273369 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.005758 -0.003786 0.027074 -0.025337 0.017978 -0.010171 -0.00000 -2.94953656e-01 4.15310722e-01 5.04960404e-02 5.79476867e+01 -7.59969771e-01 5.32961898e+01 -6.22611449e-02 -6.80404333e-01 4.67356477e+01 -1.0933 -0.0008 0.0005 0.0009 2.0833 4.8868 29.8136 30.5131 49.2077 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 29.8113 30.5093 49.2075 68.5310 69.5136 144.9893 162.3099 189.9536 198.9602 221.5124 239.0744 264.6909 267.9070 280.3965 312.2479 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0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.682579e+06 5.834153 13.433634 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7497 1.0556 0.1283 1.3011 -26.1633 -41.4555 -38.1229 -4.7373 -3.6943 -2.7738 9.0840 -6.2083 -2.8757 -4.7373 -3.6943 -2.7738 -16.4713 -10.1483 7.9786 4.0758 -2.9714 -11.1379 -1.0815 14.1503 -0.7737 -18.9887 -604.6291 -588.6462 -133.4248 9.6350 -12.5769 -54.1734 -20.6017 -24.0848 4.0927 -224.9895 -167.0665 -99.8465 -11.8993 10.0312 -9.2331 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.840868 2.049E-9 1.436E-5 0.1493771 0.1645098 -458.6763582 -458.675414 -458.7337314 -2.719695,7.6862337,-4.9665387,-0.7926647,3.0253032,-2.1434075 C01 [X(H12O6)] 0.3592427 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0.000018746 -0.000018295 -0.000024147 -0.000004037 0.000021365 0.000008283 0.000024712 -0.000024605 -0.000008997 0.000008945 -0.000008664 -0.000012032 0.000002329 -0.000000996 0.000008095 -0.000021053 0.000026939 0.000018352 0.000001179 0.000005826 0.000021454 0.000005467 0.000006712 -0.000004326 -0.000002915 -0.000011269 -0.000012719 -0.000000006 0.000015206 -0.000001835 0.000015574 -0.000027518 -0.000004401 -0.000006263 0.000003483 0.000004954 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:.0189,-1.9528,2.2342;.3449,-2.1993,1.3494;-.0194,-2.7636,2.7485;1.6413,.9718,-1.048;1.1414,-1.1912,-.6751;-.2343,2.2921,-.9275;-1.6982,2.054,-.0697;-1.764,1.1071,.209;-1.7771,-.5701,.5263;-1.4498,-.8705,1.3906;-2.5462,2.2714,-.4667;-1.1893,-1.0414,-.0883;.5083,-1.9398,-.5173;.66,-2.5829,-1.2155;2.1391,.1502,-.8189;2.6274,.3553,-.0159;.6433,2.3294,-1.3793;.9492,3.2377,-1.3117; Gaussian 16 30-Sep-2022 Gaussian 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:.0189,-1.9528,2.2342;.3449,-2.1993,1.3494;-.0194,-2.7636,2.7485;1.6413,.9718,-1.048;1.1414,-1.1912,-.6751;-.2343,2.2921,-.9275;-1.6982,2.054,-.0697;-1.764,1.1071,.209;-1.7771,-.5701,.5263;-1.4498,-.8705,1.3906;-2.5462,2.2714,-.4667;-1.1893,-1.0414,-.0883;.5083,-1.9398,-.5173;.66,-2.5829,-1.2155;2.1391,.1502,-.8189;2.6274,.3553,-.0159;.6433,2.3294,-1.3793;.9492,3.2377,-1.3117; 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 CONF49 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 30 283.1031955245 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) -0.0127574958 0.000000 0.974618 0.000000 0.960917 1.551979 0.000000 4.685903 4.181362 5.578877 0.000000 3.209986 2.397778 3.942205 2.251096 0.000000 5.299003 5.068758 6.254523 2.296823 3.753618 0.000000 4.930623 4.927353 5.828396 3.644190 4.354471 1.713320 0.000000 4.079568 4.084113 4.947195 3.632375 3.808589 2.244094 0.989304 0.000000 2.838017 2.799016 3.583193 4.067007 3.216634 3.561685 2.692081 1.706947 0.000000 2.010044 2.233490 2.733870 4.346881 3.329362 4.105230 3.278242 2.324976 0.971775 0.000000 5.631927 5.625297 6.486424 4.422902 5.062813 2.357513 0.961246 1.556967 3.106713 3.810908 0.000000 2.772049 2.400258 3.518823 3.603575 2.408081 3.567687 3.137040 2.243827 0.972320 1.511388 3.599913 0.000000 2.794642 1.891669 3.409162 3.168965 0.993026 4.316022 4.584632 3.869604 2.861418 2.935544 5.202539 1.967889 0.000000 3.564903 2.612518 4.025920 3.691379 1.568577 4.964632 5.326764 4.639047 3.608954 3.765056 5.865545 2.658282 0.961355 0.000000 4.270710 3.666177 5.086779 0.987614 1.677940 3.198851 4.348657 4.148091 4.202954 4.336376 5.155222 3.609965 2.668062 3.132833 0.000000 4.146631 3.687841 4.937103 1.554829 2.243751 3.573653 4.647451 4.460916 4.533141 4.483802 5.535394 4.064823 3.163759 3.733967 0.961847 0.000000 5.637783 5.295683 6.589134 1.717219 3.624754 0.987786 2.696948 3.132431 4.230438 4.721544 3.318060 4.048148 4.357419 4.915010 2.701959 3.113229 0.000000 6.354503 6.083373 7.310160 2.383856 4.478536 1.562821 3.154714 3.770079 5.030870 5.471255 3.723678 4.937640 5.256545 5.828489 3.345353 3.578135 0.960772 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:-2.7644,-.3928,-1.0192;-2.5762,.2654,-.3255;-3.721,-.4587,-1.083;1.3462,1.7105,-.2211;-.7485,1.5244,.5822;2.4571,-.2973,-.1215;1.8466,-1.8982,-.1342;.8772,-1.8804,.062;-.7586,-1.6915,.5119;-1.421,-1.6418,-.1974;2.2189,-2.5751,.4377;-.8931,-.8471,.9748;-1.4882,1.0281,1.021;-1.7386,1.5347,1.7988;.5129,2.2389,-.2627;.3284,2.3634,-1.1985;2.7008,.6599,-.1206;3.4778,.7466,-.679; 1.7735347 1.1420673 0.7981755 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= 6.75D-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 -458.840867959675 -458.840867960 1 4.573803908814e+02 -1.651877554490e+03 4.525658576197e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT29.900S Fri Sep 30 02:33:00 2022 -19.13656 -19.12836 -19.12540 -19.12350 -19.11951 -19.11516 -1.03181 -1.02032 -1.01732 -1.01015 -1.00402 -0.99649 -0.55423 -0.54512 -0.54023 -0.53834 -0.53018 -0.51956 -0.43704 -0.42938 -0.40769 -0.39065 -0.38433 -0.36091 -0.33506 -0.32774 -0.32068 -0.32005 -0.31657 -0.31139 0.00081 0.02847 0.04161 0.05083 0.06375 0.09203 0.11166 0.11862 0.12154 0.12827 0.14035 0.15160 0.15727 0.17037 0.17260 0.18106 0.18623 0.19773 0.21010 0.21973 0.22125 0.22979 0.23274 0.24948 0.25754 0.26472 0.27568 0.28599 0.29228 0.29843 0.30723 0.31936 0.33613 0.35683 0.40725 0.41041 0.48555 0.49204 0.49901 0.50575 0.52822 0.55286 0.56532 0.58340 0.59299 0.61057 0.62129 0.62905 0.90486 0.92371 0.94960 0.95794 0.96592 0.98260 0.98574 1.00352 1.00802 1.02897 1.03703 1.04533 1.05661 1.06798 1.07616 1.08313 1.09434 1.13097 1.20412 1.22148 1.26838 1.27536 1.27845 1.29723 1.31368 1.32435 1.32870 1.33397 1.35305 1.38191 1.39179 1.41579 1.42407 1.43759 1.46538 1.52365 1.54122 1.57350 1.59364 1.60915 1.63526 1.65176 1.71234 1.73398 1.74570 1.79825 1.82508 1.83553 2.01271 2.01890 2.02206 2.03041 2.03474 2.13456 2.20483 2.27397 2.30150 2.31624 2.32685 2.34459 2.43882 2.46140 2.46706 2.49916 2.53154 2.58215 2.64660 2.68227 2.69143 2.72880 2.74283 2.80178 3.06787 3.09051 3.10329 3.11437 3.12140 3.12985 3.13705 3.14650 3.15804 3.17436 3.18785 3.20596 3.29306 3.30041 3.31260 3.31826 3.31963 3.39288 3.66118 3.67444 3.70016 3.70701 3.73622 3.75053 3.87912 3.89665 3.90360 3.90735 3.91455 3.93163 4.95554 4.97021 4.98061 4.98465 4.99554 5.00968 5.34621 5.37580 5.38134 5.39654 5.42442 5.45763 5.64388 5.64640 5.65443 5.66189 5.66208 5.67620 49.85795 49.87178 49.87320 49.90457 49.91492 49.92549 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 -0.624441 0.348795 0.269888 0.444068 0.443990 0.428380 -0.697374 0.426237 -0.648539 0.337117 0.267351 0.338497 -0.768716 0.299390 -0.687709 0.261618 -0.711920 0.273368 0.00000 -0.7497 1.0556 0.1283 1.3011 -26.1633 -41.4555 -38.1229 -4.7373 -3.6943 -2.7738 9.0840 -6.2083 -2.8757 -4.7373 -3.6943 -2.7738 -16.4714 -10.1483 7.9786 4.0758 -2.9714 -11.1379 -1.0815 14.1503 -0.7737 -18.9887 -604.6294 -588.6462 -133.4248 9.6350 -12.5769 -54.1734 -20.6017 -24.0848 4.0927 -224.9895 -167.0665 -99.8466 -11.8993 10.0312 -9.2331 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-206 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.840868 RMSD=2.741e-09 Dipole=0.3592434,-0.3607949,-0.0529346 Quadrupole=-2.7196973,7.6862338,-4.9665365,-0.7926652,3.0253023,-2.1434066 PG=C01 [X(H12O6)] 0 0.0189129311 -1.9528204442 2.2341852283 0 0.3448616251 -2.1993366275 1.3493873966 0 -0.0193609794 -2.7635893589 2.7485302333 0 1.6412687513 0.9717528942 -1.0479670319 0 1.1414134582 -1.1912441106 -0.675110646 0 -0.2342761355 2.2920616337 -0.9275082589 0 -1.698174115 2.0540080905 -0.069720901 0 -1.763984803 1.1070762827 0.2090473789 0 -1.7770590015 -0.5700773897 0.5263078766 0 -1.4498282477 -0.8704773108 1.3906153375 0 -2.5462137614 2.2714175433 -0.4666546484 0 -1.1892630288 -1.0414214334 -0.0882953457 0 0.5082523697 -1.9397680938 -0.517250907 0 0.659991253 -2.5828632838 -1.2155392717 0 2.1391388297 0.1501589306 -0.8188592001 0 2.6273704591 0.3553113045 -0.0159325099 0 0.643334046 2.3293888834 -1.3793142381 0 0.9492242404 3.2376511201 -1.3116907226 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:.0189,-1.9528,2.2342;.3449,-2.1993,1.3494;-.0194,-2.7636,2.7485;1.6413,.9718,-1.048;1.1414,-1.1912,-.6751;-.2343,2.2921,-.9275;-1.6982,2.054,-.0697;-1.764,1.1071,.209;-1.7771,-.5701,.5263;-1.4498,-.8705,1.3906;-2.5462,2.2714,-.4667;-1.1893,-1.0414,-.0883;.5083,-1.9398,-.5173;.66,-2.5829,-1.2155;2.1391,.1502,-.8189;2.6274,.3553,-.0159;.6433,2.3294,-1.3793;.9492,3.2377,-1.3117; 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 CONF49 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 30 283.1031955245 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) -0.0127574958 0.000000 0.974618 0.000000 0.960917 1.551979 0.000000 4.685903 4.181362 5.578877 0.000000 3.209986 2.397778 3.942205 2.251096 0.000000 5.299003 5.068758 6.254523 2.296823 3.753618 0.000000 4.930623 4.927353 5.828396 3.644190 4.354471 1.713320 0.000000 4.079568 4.084113 4.947195 3.632375 3.808589 2.244094 0.989304 0.000000 2.838017 2.799016 3.583193 4.067007 3.216634 3.561685 2.692081 1.706947 0.000000 2.010044 2.233490 2.733870 4.346881 3.329362 4.105230 3.278242 2.324976 0.971775 0.000000 5.631927 5.625297 6.486424 4.422902 5.062813 2.357513 0.961246 1.556967 3.106713 3.810908 0.000000 2.772049 2.400258 3.518823 3.603575 2.408081 3.567687 3.137040 2.243827 0.972320 1.511388 3.599913 0.000000 2.794642 1.891669 3.409162 3.168965 0.993026 4.316022 4.584632 3.869604 2.861418 2.935544 5.202539 1.967889 0.000000 3.564903 2.612518 4.025920 3.691379 1.568577 4.964632 5.326764 4.639047 3.608954 3.765056 5.865545 2.658282 0.961355 0.000000 4.270710 3.666177 5.086779 0.987614 1.677940 3.198851 4.348657 4.148091 4.202954 4.336376 5.155222 3.609965 2.668062 3.132833 0.000000 4.146631 3.687841 4.937103 1.554829 2.243751 3.573653 4.647451 4.460916 4.533141 4.483802 5.535394 4.064823 3.163759 3.733967 0.961847 0.000000 5.637783 5.295683 6.589134 1.717219 3.624754 0.987786 2.696948 3.132431 4.230438 4.721544 3.318060 4.048148 4.357419 4.915010 2.701959 3.113229 0.000000 6.354503 6.083373 7.310160 2.383856 4.478536 1.562821 3.154714 3.770079 5.030870 5.471255 3.723678 4.937640 5.256545 5.828489 3.345353 3.578135 0.960772 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:-2.7644,-.3928,-1.0192;-2.5762,.2654,-.3255;-3.721,-.4587,-1.083;1.3462,1.7105,-.2211;-.7485,1.5244,.5822;2.4571,-.2973,-.1215;1.8466,-1.8982,-.1342;.8772,-1.8804,.062;-.7586,-1.6915,.5119;-1.421,-1.6418,-.1974;2.2189,-2.5751,.4377;-.8931,-.8471,.9748;-1.4882,1.0281,1.021;-1.7386,1.5347,1.7988;.5129,2.2389,-.2627;.3284,2.3634,-1.1985;2.7008,.6599,-.1206;3.4778,.7466,-.679; 1.7735347 1.1420673 0.7981755 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= 6.75D-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 -458.840867959674 -458.840867960 1 4.573803908814e+02 -1.651877554490e+03 4.525658576197e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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 7.6117 162.89 0.0206 0.000 28 31 -0.16186 30 31 0.65656 -458.561142379 2 Singlet-A 7.7194 160.61 0.0288 0.000 27 31 -0.21754 29 31 0.60715 29 32 -0.19479 30 32 0.10445 3 Singlet-A 7.8004 158.95 0.0721 0.000 27 32 0.10773 28 31 0.61915 28 32 0.13826 30 31 0.18756 4 Singlet-A 7.8515 157.91 0.0073 0.000 26 31 -0.24817 27 31 0.57470 27 32 -0.10412 28 32 0.10291 29 31 0.21109 29 33 -0.10807 5 Singlet-A 7.9548 155.86 0.0951 0.000 26 31 0.60519 26 32 -0.10570 26 33 0.10493 27 31 0.21568 27 32 -0.15084 6 Singlet-A 8.0552 153.92 0.0758 0.000 25 31 0.66173 25 32 0.16244 25 34 0.11880 7 Singlet-A 8.4304 147.07 0.0045 0.000 29 31 -0.23040 29 32 -0.28923 29 33 -0.15831 30 32 0.49890 30 33 0.11795 8 Singlet-A 8.4979 145.90 0.0186 0.000 27 32 -0.13104 27 33 0.10079 28 31 0.19230 28 32 -0.21965 28 33 0.14505 28 34 0.18704 29 32 0.40942 30 31 -0.12038 30 32 0.27443 30 33 -0.15606 9 Singlet-A 8.5497 145.02 0.0085 0.000 26 31 -0.11129 27 31 -0.24336 27 32 -0.32723 27 33 -0.12760 28 32 0.34341 28 34 -0.10558 29 32 0.18525 29 34 0.10964 29 35 -0.14293 30 32 0.11823 30 33 0.22040 10 Singlet-A 8.5995 144.18 0.0178 0.000 27 32 0.37359 27 33 0.10092 28 31 -0.15284 28 32 0.23821 28 33 -0.16419 28 34 -0.13233 29 32 0.22332 29 33 0.18605 30 32 0.29524 11 Singlet-A 8.7812 141.19 0.0094 0.000 24 31 -0.23334 26 32 0.19360 27 32 0.13510 27 35 -0.10558 28 32 -0.17882 29 32 0.18269 29 33 -0.15618 29 34 0.10012 30 32 -0.16989 30 33 0.44665 12 Singlet-A 8.7963 140.95 0.0164 0.000 24 31 -0.21231 26 31 0.12646 26 32 0.41260 26 33 -0.12302 26 34 0.15351 27 32 -0.16136 28 32 0.13374 28 33 -0.15207 29 33 -0.14006 30 33 -0.29211 13 Singlet-A 8.8717 139.75 0.0045 0.000 24 31 0.16804 26 32 0.22425 27 32 -0.26280 27 33 0.19393 29 32 -0.14654 29 33 0.37899 29 35 0.12588 30 33 0.27378 30 34 0.11354 14 Singlet-A 8.9468 138.58 0.0030 0.000 24 31 0.46805 25 32 -0.18524 26 32 0.27461 27 32 0.14007 28 32 0.10811 28 33 0.18017 29 32 0.10860 29 33 -0.18822 30 34 -0.11070 15 Singlet-A 8.9981 137.79 0.0022 0.000 24 31 0.16504 25 32 -0.14633 26 32 -0.20971 26 35 0.11734 27 33 0.34164 27 34 -0.14568 28 32 -0.17922 28 33 -0.25539 29 33 -0.26460 29 34 0.12692 30 34 0.16339 16 Singlet-A 9.0073 137.65 0.0059 0.000 25 32 0.10978 26 32 -0.16971 27 33 0.37257 28 32 0.30659 28 33 0.20136 28 34 0.23328 29 32 -0.11093 30 34 -0.26630 17 Singlet-A 9.0724 136.66 0.0028 0.000 24 31 0.28122 25 31 -0.16308 25 32 0.48645 25 34 0.22273 25 35 0.10303 28 32 -0.11438 28 33 -0.15707 28 34 -0.10426 30 34 -0.13342 18 Singlet-A 9.1281 135.83 0.0023 0.000 25 32 -0.12023 26 31 -0.10108 26 32 0.16788 26 33 0.46775 26 34 -0.17806 26 35 -0.13720 27 33 0.13514 27 35 0.15469 28 33 -0.14566 29 33 -0.10990 30 34 -0.23324 19 Singlet-A 9.1339 135.74 0.0163 0.000 25 32 0.18059 26 33 0.24229 27 33 0.10325 28 33 0.21609 28 34 0.14505 29 33 -0.12843 29 34 0.15028 30 34 0.48821 20 Singlet-A 9.3118 133.15 0.0064 0.000 25 32 0.13385 25 33 -0.31614 25 34 -0.21756 27 33 -0.10013 27 34 0.17513 28 33 -0.29454 28 34 0.38216 29 34 -0.10663 PT1168.200S Fri Sep 30 02:35:33 2022 -19.13656 -19.12836 -19.12540 -19.12350 -19.11951 -19.11516 -1.03181 -1.02032 -1.01732 -1.01015 -1.00402 -0.99649 -0.55423 -0.54512 -0.54023 -0.53834 -0.53018 -0.51956 -0.43704 -0.42938 -0.40769 -0.39065 -0.38433 -0.36091 -0.33506 -0.32774 -0.32068 -0.32005 -0.31657 -0.31139 0.00081 0.02847 0.04161 0.05083 0.06375 0.09203 0.11166 0.11862 0.12154 0.12827 0.14035 0.15160 0.15727 0.17037 0.17260 0.18106 0.18623 0.19773 0.21010 0.21973 0.22125 0.22979 0.23274 0.24948 0.25754 0.26472 0.27568 0.28599 0.29228 0.29843 0.30723 0.31936 0.33613 0.35683 0.40725 0.41041 0.48555 0.49204 0.49901 0.50575 0.52822 0.55286 0.56532 0.58340 0.59299 0.61057 0.62129 0.62905 0.90486 0.92371 0.94960 0.95794 0.96592 0.98260 0.98574 1.00352 1.00802 1.02897 1.03703 1.04533 1.05661 1.06798 1.07616 1.08313 1.09434 1.13097 1.20412 1.22148 1.26838 1.27536 1.27845 1.29723 1.31368 1.32435 1.32870 1.33397 1.35305 1.38191 1.39179 1.41579 1.42407 1.43759 1.46538 1.52365 1.54122 1.57350 1.59364 1.60915 1.63526 1.65176 1.71234 1.73398 1.74570 1.79825 1.82508 1.83553 2.01271 2.01890 2.02206 2.03041 2.03474 2.13456 2.20483 2.27397 2.30150 2.31624 2.32685 2.34459 2.43882 2.46140 2.46706 2.49916 2.53154 2.58215 2.64660 2.68227 2.69143 2.72880 2.74283 2.80178 3.06787 3.09051 3.10329 3.11437 3.12140 3.12985 3.13705 3.14650 3.15804 3.17436 3.18785 3.20596 3.29306 3.30041 3.31260 3.31826 3.31963 3.39288 3.66118 3.67444 3.70016 3.70701 3.73622 3.75053 3.87912 3.89665 3.90360 3.90735 3.91455 3.93163 4.95554 4.97021 4.98061 4.98465 4.99554 5.00968 5.34621 5.37580 5.38134 5.39654 5.42442 5.45763 5.64388 5.64640 5.65443 5.66189 5.66208 5.67620 49.85795 49.87178 49.87320 49.90457 49.91492 49.92549 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 -0.624441 0.348795 0.269888 0.444068 0.443990 0.428380 -0.697374 0.426237 -0.648539 0.337117 0.267351 0.338497 -0.768716 0.299390 -0.687709 0.261618 -0.711920 0.273368 0.00000 -0.7497 1.0556 0.1283 1.3011 -26.1633 -41.4555 -38.1229 -4.7373 -3.6943 -2.7738 9.0840 -6.2083 -2.8757 -4.7373 -3.6943 -2.7738 -16.4714 -10.1483 7.9786 4.0758 -2.9714 -11.1379 -1.0815 14.1503 -0.7737 -18.9887 -604.6294 -588.6462 -133.4248 9.6350 -12.5769 -54.1734 -20.6017 -24.0848 4.0927 -224.9895 -167.0665 -99.8466 -11.8993 10.0312 -9.2331 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-206 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.840868 RMSD=2.742e-09 PG=C01 [X(H12O6)] 0 0.0189129311 -1.9528204442 2.2341852283 0 0.3448616251 -2.1993366275 1.3493873966 0 -0.0193609794 -2.7635893589 2.7485302333 0 1.6412687513 0.9717528942 -1.0479670319 0 1.1414134582 -1.1912441106 -0.675110646 0 -0.2342761355 2.2920616337 -0.9275082589 0 -1.698174115 2.0540080905 -0.069720901 0 -1.763984803 1.1070762827 0.2090473789 0 -1.7770590015 -0.5700773897 0.5263078766 0 -1.4498282477 -0.8704773108 1.3906153375 0 -2.5462137614 2.2714175433 -0.4666546484 0 -1.1892630288 -1.0414214334 -0.0882953457 0 0.5082523697 -1.9397680938 -0.517250907 0 0.659991253 -2.5828632838 -1.2155392717 0 2.1391388297 0.1501589306 -0.8188592001 0 2.6273704591 0.3553113045 -0.0159325099 0 0.643334046 2.3293888834 -1.3793142381 0 0.9492242404 3.2376511201 -1.3116907226 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:.0189,-1.9528,2.2342;.3449,-2.1993,1.3494;-.0194,-2.7636,2.7485;1.6413,.9718,-1.048;1.1414,-1.1912,-.6751;-.2343,2.2921,-.9275;-1.6982,2.054,-.0697;-1.764,1.1071,.209;-1.7771,-.5701,.5263;-1.4498,-.8705,1.3906;-2.5462,2.2714,-.4667;-1.1893,-1.0414,-.0883;.5083,-1.9398,-.5173;.66,-2.5829,-1.2155;2.1391,.1502,-.8189;2.6274,.3553,-.0159;.6433,2.3294,-1.3793;.9492,3.2377,-1.3117; 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 CONF49 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 30 283.1031955245 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) -0.0127574958 0.000000 0.974618 0.000000 0.960917 1.551979 0.000000 4.685903 4.181362 5.578877 0.000000 3.209986 2.397778 3.942205 2.251096 0.000000 5.299003 5.068758 6.254523 2.296823 3.753618 0.000000 4.930623 4.927353 5.828396 3.644190 4.354471 1.713320 0.000000 4.079568 4.084113 4.947195 3.632375 3.808589 2.244094 0.989304 0.000000 2.838017 2.799016 3.583193 4.067007 3.216634 3.561685 2.692081 1.706947 0.000000 2.010044 2.233490 2.733870 4.346881 3.329362 4.105230 3.278242 2.324976 0.971775 0.000000 5.631927 5.625297 6.486424 4.422902 5.062813 2.357513 0.961246 1.556967 3.106713 3.810908 0.000000 2.772049 2.400258 3.518823 3.603575 2.408081 3.567687 3.137040 2.243827 0.972320 1.511388 3.599913 0.000000 2.794642 1.891669 3.409162 3.168965 0.993026 4.316022 4.584632 3.869604 2.861418 2.935544 5.202539 1.967889 0.000000 3.564903 2.612518 4.025920 3.691379 1.568577 4.964632 5.326764 4.639047 3.608954 3.765056 5.865545 2.658282 0.961355 0.000000 4.270710 3.666177 5.086779 0.987614 1.677940 3.198851 4.348657 4.148091 4.202954 4.336376 5.155222 3.609965 2.668062 3.132833 0.000000 4.146631 3.687841 4.937103 1.554829 2.243751 3.573653 4.647451 4.460916 4.533141 4.483802 5.535394 4.064823 3.163759 3.733967 0.961847 0.000000 5.637783 5.295683 6.589134 1.717219 3.624754 0.987786 2.696948 3.132431 4.230438 4.721544 3.318060 4.048148 4.357419 4.915010 2.701959 3.113229 0.000000 6.354503 6.083373 7.310160 2.383856 4.478536 1.562821 3.154714 3.770079 5.030870 5.471255 3.723678 4.937640 5.256545 5.828489 3.345353 3.578135 0.960772 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:-2.7644,-.3928,-1.0192;-2.5762,.2654,-.3255;-3.721,-.4587,-1.083;1.3462,1.7105,-.2211;-.7485,1.5244,.5822;2.4571,-.2973,-.1215;1.8466,-1.8982,-.1342;.8772,-1.8804,.062;-.7586,-1.6915,.5119;-1.421,-1.6418,-.1974;2.2189,-2.5751,.4377;-.8931,-.8471,.9748;-1.4882,1.0281,1.021;-1.7386,1.5347,1.7988;.5129,2.2389,-.2627;.3284,2.3634,-1.1985;2.7008,.6599,-.1206;3.4778,.7466,-.679; 1.7735347 1.1420673 0.7981755 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= 4.47D-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 -458.845733904095 -458.859416789939 -0.013682885844 -458.859497570969 -0.000080781029 -458.859545692866 -0.000048121898 -458.859559538100 -0.000013845234 -458.859559621107 -0.000000083006 -458.859559667542 -0.000000046435 -458.859559668889 -0.000000001347 -458.859559668912 -0.000000000023 -458.859559669 9 4.573288458879e+02 -1.651920316215e+03 4.526414726290e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT435S Fri Sep 30 02:36:33 2022 -19.13492 -19.12773 -19.12469 -19.12283 -19.11905 -19.11506 -1.02968 -1.01837 -1.01554 -1.00796 -1.00222 -0.99485 -0.55171 -0.54326 -0.53798 -0.53654 -0.52840 -0.51826 -0.43617 -0.42914 -0.40777 -0.39044 -0.38451 -0.36120 -0.33407 -0.32757 -0.32085 -0.32015 -0.31657 -0.31166 0.00016 0.02746 0.04063 0.04972 0.06294 0.09076 0.11058 0.11875 0.12109 0.12739 0.14008 0.15004 0.15599 0.16945 0.17150 0.17959 0.18467 0.19496 0.20663 0.21738 0.21818 0.22750 0.22943 0.24619 0.25553 0.26178 0.27116 0.27931 0.28747 0.29524 0.30438 0.31088 0.32990 0.34753 0.38398 0.39923 0.46655 0.47263 0.47762 0.48742 0.49914 0.50833 0.52084 0.53613 0.55020 0.57104 0.58369 0.59090 0.60405 0.60415 0.61480 0.62611 0.66789 0.68007 0.71256 0.72357 0.73515 0.75124 0.76511 0.79004 0.79967 0.81161 0.81603 0.82265 0.83906 0.84802 0.84923 0.85364 0.86887 0.88585 0.90432 0.91003 0.91808 0.92002 0.93308 0.96213 0.96876 0.99115 0.99785 1.01581 1.02202 1.03250 1.03986 1.04667 1.06675 1.09141 1.09756 1.11969 1.12694 1.13151 1.13876 1.14269 1.15611 1.16776 1.17670 1.17989 1.18543 1.20373 1.22018 1.24149 1.25092 1.26503 1.27929 1.28974 1.30158 1.31636 1.33658 1.35243 1.36740 1.37707 1.39703 1.46362 1.46847 1.48745 1.52049 1.52112 1.54911 1.56097 1.57489 1.59685 1.60231 1.62604 1.65647 1.70379 1.72089 1.75353 1.77670 1.84467 1.85197 1.90998 1.92766 1.95403 1.99113 2.16950 2.17626 2.20398 2.21871 2.24155 2.65175 2.68329 2.69332 2.70432 2.72184 2.75360 2.78074 2.80970 2.84310 2.85249 2.86598 2.92663 3.06333 3.08414 3.12671 3.13402 3.15653 3.17218 3.18832 3.20157 3.25380 3.27728 3.29365 3.32275 3.32904 3.33540 3.35275 3.37186 3.38121 3.39701 3.40308 3.41458 3.42810 3.44942 3.46485 3.47549 3.50443 3.51425 3.52807 3.54124 3.55967 3.57838 3.76470 3.77929 3.79661 3.82202 3.83076 3.96303 3.98553 3.99693 4.01069 4.01784 4.03144 4.06690 4.11026 4.13376 4.15345 4.18470 4.21407 4.25237 4.29923 4.30463 4.31871 4.33309 4.35405 4.39610 4.61680 4.63389 4.64468 4.64568 4.66107 4.72034 4.80321 4.82349 4.83397 4.85429 4.86138 4.88615 5.02736 5.06408 5.07918 5.10843 5.11487 5.12755 5.13255 5.14052 5.15987 5.17149 5.18136 5.19562 5.23505 5.25142 5.26910 5.27072 5.27663 5.28238 5.29572 5.35768 5.38389 5.38494 5.41484 5.41821 5.43775 5.46463 5.47584 5.48171 5.50167 5.51002 5.51478 5.53717 5.57642 5.58404 5.59564 5.59835 5.60320 5.61452 5.62319 5.66415 5.71675 5.72254 5.75653 5.77026 5.78686 5.79811 5.82835 5.89299 6.92508 6.93684 6.96558 6.97989 6.98718 6.99404 7.00839 7.03291 7.04727 7.06213 7.07373 7.09660 14.33431 14.34396 14.37054 14.37786 14.37987 14.39002 14.39835 14.40289 14.41710 14.41872 14.42512 14.43122 14.43815 14.45096 14.45323 14.45978 14.47744 14.51104 14.65563 14.65718 14.66167 14.66672 14.66861 14.67273 15.05508 15.05938 15.06511 15.07098 15.07880 15.11222 49.97006 50.00452 50.01144 50.02058 50.02727 50.02744 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 -0.614514 0.371966 0.231146 0.479083 0.497607 0.472032 -0.726178 0.492610 -0.675563 0.326875 0.231554 0.339152 -0.722568 0.248790 -0.703681 0.227095 -0.702391 0.226987 -0.00000 -0.6753 0.9997 0.1088 1.2113 -26.6266 -40.8862 -37.7640 -4.3886 -3.4206 -2.4608 8.4657 -5.7940 -2.6717 -4.3886 -3.4206 -2.4608 -14.8021 -9.5973 7.4481 4.1682 -3.1848 -10.9851 -1.4977 13.5186 -0.4770 -18.3779 -614.4791 -583.0809 -131.7759 11.1877 -11.4023 -52.1190 -19.7248 -22.8572 4.3411 -224.1351 -165.3960 -99.3331 -9.9036 9.9468 -8.8798 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-206 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8595597 RMSD=7.406e-09 Dipole=0.3422829,-0.3274369,-0.0523035 Quadrupole=-2.6064028,7.1596307,-4.5532278,-0.7551903,2.7623008,-1.9813395 PG=C01 [X(H12O6)] 0 0.0189129311 -1.9528204442 2.2341852283 0 0.3448616251 -2.1993366275 1.3493873966 0 -0.0193609794 -2.7635893589 2.7485302333 0 1.6412687513 0.9717528942 -1.0479670319 0 1.1414134582 -1.1912441106 -0.675110646 0 -0.2342761355 2.2920616337 -0.9275082589 0 -1.698174115 2.0540080905 -0.069720901 0 -1.763984803 1.1070762827 0.2090473789 0 -1.7770590015 -0.5700773897 0.5263078766 0 -1.4498282477 -0.8704773108 1.3906153375 0 -2.5462137614 2.2714175433 -0.4666546484 0 -1.1892630288 -1.0414214334 -0.0882953457 0 0.5082523697 -1.9397680938 -0.517250907 0 0.659991253 -2.5828632838 -1.2155392717 0 2.1391388297 0.1501589306 -0.8188592001 0 2.6273704591 0.3553113045 -0.0159325099 0 0.643334046 2.3293888834 -1.3793142381 0 0.9492242404 3.2376511201 -1.3116907226