Gaussian 16 GINC-CIBELES2-064 LAMSABHI Optimization 6Agua-solo CONF55 water 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 scrf=(smd,Solvent=Water) 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:-1.2107,-1.2792,-.462;-.2537,-1.3653,-.5218;-1.3672,-1.1006,.4916;.2356,1.1615,-2.0936;-1.454,.1173,-1.4373;1.3794,-1.7659,1.36;-1.3658,-.8586,2.241;-1.6847,-1.7004,2.5804;1.5198,1.2802,.6544;1.4352,1.232,-.3257;-.3857,-.9339,2.2752;.7036,1.7031,.9386;-1.4703,.9019,-2.0335;-1.6942,.5419,-2.8973;1.2146,1.2643,-2.0447;1.371,2.1886,-2.2597;1.3496,-1.0514,2.0037;1.457,-.2319,1.4669; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212922/Gau-27778.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212922/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF55 water 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 3 4 4 5 6 7 7 9 9 9 10 11 13 15 17 2 3 5 7 13 15 13 17 8 11 10 12 18 15 17 14 16 18 0.9627 0.9827 1.7207 1.766 1.7266 0.9856 0.9855 0.9622 0.9621 0.9835 0.9849 0.9622 1.7177 1.7334 1.7604 0.9622 0.9618 0.9855 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 2 2 3 3 3 8 10 10 12 4 4 5 4 4 10 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 8 11 11 12 18 18 5 14 14 10 16 16 11 18 18 103.5858 100.2469 112.3313 103.2562 91.4171 104.5395 104.0383 115.1194 102.4823 97.1481 104.7656 104.4189 100.0082 104.5217 102.6432 100.5549 104.4677 97.8106 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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 13 1 9 7 9 1 13 1 9 7 9 3 4 5 10 11 18 3 4 5 10 11 18 7 15 13 15 17 17 7 15 13 15 17 17 6 2 9 1 1 1 6 2 9 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.3982 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 175.1433 175.8517 180.9574 169.3244 179.9369 180.0974 182.7301 173.6399 175.5209 177.8608 186.472 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 5 5 2 2 3 3 3 3 8 8 12 12 18 18 10 10 12 12 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 15 15 15 15 8 11 8 11 4 14 4 14 6 18 6 18 4 16 4 16 6 11 6 11 10 16 10 16 -104.5822 -0.0948 150.2946 -105.218 -9.3692 96.5737 99.1253 -154.9318 -40.3556 65.1562 61.8567 167.3685 -32.5937 74.4048 78.1977 -174.8037 10.3878 -92.2764 121.942 19.2778 -50.565 -156.0508 -157.2476 97.2666 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 312 210 285.9875969907 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= 3.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 65 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00080 0.00125 0.00200 0.00232 0.00490 0.00630 0.00672 0.01079 0.01176 0.01384 0.01459 0.01589 0.01662 0.01669 0.01872 0.01933 0.02475 0.02744 0.03374 0.03900 0.04517 0.04727 0.05410 0.05829 0.05933 0.06635 0.07211 0.07430 0.07785 0.08450 0.09372 0.10078 0.10401 0.12482 0.13651 0.47320 0.48503 0.49544 0.49958 0.50685 0.53652 0.54754 0.55046 0.55318 0.55522 0.56846 0.59064 -4.48403072e-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 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.82465 1.86163 3.32813 3.35034 3.31825 1.86352 1.86304 1.82448 1.82358 1.86341 1.86377 1.82384 3.32315 3.31293 3.32950 1.82352 1.82374 1.86378 1.82551 1.88021 1.85007 1.95067 1.66661 1.83932 1.83546 1.87032 1.89838 1.91197 1.91770 1.83729 1.90636 1.83579 1.90722 1.83233 1.83211 1.83926 3.06381 3.11024 3.10062 3.12651 3.00467 3.14770 3.07686 3.16283 3.17168 3.21073 3.08355 3.17577 -1.45652 0.43847 2.86930 -1.51889 -0.62450 1.44718 1.31517 -2.89633 -0.38453 1.52302 1.59371 -2.78193 -1.10462 0.90909 0.92151 2.93523 0.62216 -1.31015 2.59609 0.66378 -0.95335 -2.99957 -2.96216 1.27480 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00022 0.00043 0.00029 -0.00002 0.00003 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00005 -0.00022 -0.00010 0.00000 -0.00000 -0.00001 0.00001 -0.00009 -0.00039 0.00015 -0.00021 0.00003 -0.00004 -0.00004 0.00025 -0.00029 -0.00014 0.00003 0.00024 0.00005 -0.00018 0.00031 0.00005 0.00012 -0.00012 0.00015 -0.00001 -0.00015 0.00026 -0.00022 0.00026 -0.00001 0.00022 0.00010 0.00004 -0.00019 -0.00030 -0.00036 -0.00007 -0.00014 0.00046 0.00024 0.00026 0.00004 0.00007 0.00031 0.00020 0.00044 -0.00048 -0.00036 -0.00025 -0.00014 0.00063 0.00029 0.00066 0.00032 -0.00040 -0.00031 -0.00022 -0.00013 0.00001 -0.00002 -0.00011 0.00025 0.00010 -0.00001 0.00001 0.00000 -0.00000 0.00004 0.00003 0.00001 -0.00014 -0.00016 -0.00014 -0.00000 -0.00000 0.00001 -0.00006 -0.00002 0.00006 -0.00005 0.00014 -0.00003 -0.00002 -0.00015 0.00000 -0.00025 0.00008 -0.00000 0.00031 -0.00000 -0.00007 -0.00008 -0.00004 -0.00002 -0.00000 -0.00010 -0.00014 0.00011 -0.00015 -0.00001 -0.00013 -0.00017 -0.00012 -0.00017 -0.00003 0.00009 -0.00052 -0.00049 -0.00047 -0.00044 0.00004 -0.00005 -0.00004 -0.00013 0.00007 -0.00002 0.00004 -0.00005 0.00019 0.00028 0.00011 0.00020 0.00003 0.00014 -0.00008 0.00003 0.00012 -0.00001 0.00026 0.00013 0.00001 -0.00006 -0.00032 0.00068 0.00039 -0.00003 0.00004 0.00000 -0.00001 0.00002 0.00004 0.00001 -0.00019 -0.00038 -0.00024 -0.00000 -0.00001 0.00001 -0.00005 -0.00012 -0.00033 0.00010 -0.00007 0.00001 -0.00007 -0.00019 0.00025 -0.00054 -0.00006 0.00003 0.00055 0.00005 -0.00025 0.00023 0.00001 0.00010 -0.00012 0.00004 -0.00015 -0.00005 0.00011 -0.00023 0.00013 -0.00017 0.00010 -0.00008 0.00001 -0.00010 -0.00082 -0.00085 -0.00055 -0.00058 0.00050 0.00019 0.00022 -0.00009 0.00014 0.00029 0.00024 0.00038 -0.00029 -0.00008 -0.00015 0.00007 0.00067 0.00043 0.00059 0.00035 -0.00028 -0.00032 0.00004 0.00000 1.82466 1.86157 3.32781 3.35102 3.31864 1.86349 1.86308 1.82448 1.82357 1.86343 1.86381 1.82385 3.32296 3.31255 3.32926 1.82352 1.82374 1.86379 1.82546 1.88009 1.84973 1.95077 1.66654 1.83932 1.83540 1.87013 1.89863 1.91143 1.91764 1.83732 1.90691 1.83584 1.90697 1.83256 1.83212 1.83936 3.06369 3.11029 3.10047 3.12647 3.00478 3.14747 3.07699 3.16266 3.17178 3.21066 3.08356 3.17567 -1.45735 0.43762 2.86876 -1.51946 -0.62400 1.44738 1.31539 -2.89643 -0.38439 1.52330 1.59395 -2.78154 -1.10491 0.90901 0.92137 2.93529 0.62283 -1.30972 2.59667 0.66413 -0.95363 -2.99989 -2.96212 1.27480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001520 0.000553 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.166241e-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 3 4 4 5 6 7 7 9 9 9 10 11 13 15 17 2 3 5 7 13 15 13 17 8 11 10 12 18 15 17 14 16 18 0.9656 0.9851 1.7612 1.7729 1.7559 0.9861 0.9859 0.9655 0.965 0.9861 0.9863 0.9651 1.7585 1.7531 1.7619 0.965 0.9651 0.9863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 3 8 10 10 12 4 4 5 4 4 10 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 8 11 11 12 18 18 5 14 14 10 16 16 11 18 18 104.5942 107.728 106.001 111.7652 95.4897 105.3851 105.1643 107.1617 108.7692 109.5477 109.8763 105.2687 109.2267 105.183 109.2754 104.9848 104.972 105.3821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 13 1 9 7 9 1 13 1 9 7 3 4 5 10 11 18 3 4 5 10 11 7 15 13 15 17 17 7 15 13 15 17 6 2 9 1 1 1 6 2 9 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.5437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.2039 177.6525 179.136 172.1551 180.3498 176.2911 181.217 181.724 183.9616 176.6744 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 5 5 2 2 3 3 3 3 8 8 12 12 18 18 10 10 12 12 5 5 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 7 7 7 7 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 15 15 15 8 11 8 11 4 14 4 14 6 18 6 18 4 16 4 16 6 11 6 11 10 16 10 -83.4527 25.1226 164.3989 -87.0258 -35.7812 82.9175 75.3536 -165.9477 -22.0319 87.2625 91.313 -159.3927 -63.2902 52.0869 52.7989 168.176 35.6473 -75.0659 148.7448 38.0316 -54.623 -171.863 -169.7194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0137884609 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.2107,-1.2792,-.462;-.2537,-1.3653,-.5218;-1.3672,-1.1006,.4916;.2356,1.1614,-2.0936;-1.454,.1173,-1.4373;1.3794,-1.7659,1.36;-1.3658,-.8586,2.241;-1.6847,-1.7004,2.5804;1.5198,1.2802,.6544;1.4352,1.232,-.3257;-.3857,-.9339,2.2752;.7036,1.7031,.9386;-1.4703,.9019,-2.0335;-1.6942,.5418,-2.8973;1.2146,1.2643,-2.0447;1.371,2.1886,-2.2597;1.3496,-1.0514,2.0037;1.457,-.2319,1.4669; 0.000000 0.962703 0.000000 0.982715 1.528721 0.000000 3.272743 3.015671 3.790662 0.000000 1.720715 2.115897 2.282892 2.091831 0.000000 3.203870 2.523645 2.956385 4.669632 4.404520 0.000000 2.739874 3.021036 1.766020 5.043195 3.806571 3.022443 0.000000 3.107771 3.432818 2.196302 5.807309 4.415830 3.298860 0.962121 0.000000 3.905416 3.395186 3.745535 3.035650 3.817225 3.129902 3.926574 4.781488 0.000000 3.650395 3.104292 3.736596 2.137685 3.290266 3.439794 4.336341 5.174819 0.984948 0.000000 2.879522 2.833167 2.042545 4.885011 4.003612 2.155325 0.983493 1.538843 3.340711 3.843408 0.000000 3.810509 3.530447 3.513994 3.115606 3.579781 3.559238 3.541237 4.470277 0.962210 1.534846 3.150691 0.000000 2.700803 2.984173 3.224393 1.726573 0.985513 5.172404 4.623994 5.301529 4.038408 3.386380 4.807408 3.768435 0.000000 3.079073 3.369677 3.780078 2.180309 1.539271 5.735581 5.335783 5.918850 4.846581 4.108818 5.535707 4.670303 0.962217 0.000000 3.854346 3.374800 4.323252 0.985569 2.967441 4.560823 5.434276 6.211827 2.716340 1.733369 5.104335 3.058374 2.709227 3.116024 0.000000 4.682181 4.276680 5.087841 1.540091 3.598260 5.361036 6.085346 6.920188 3.056043 2.158599 5.779417 3.303087 3.127296 3.537504 0.961842 0.000000 3.561807 3.007901 3.109614 4.788081 4.589855 0.962183 2.732555 3.156159 2.699174 3.262981 1.760422 3.023019 5.297740 5.985181 4.665789 5.354837 0.000000 3.454547 2.857661 3.111528 4.013819 4.126794 1.539750 2.993290 3.642382 1.717656 2.314481 2.131162 2.142576 4.701837 5.438250 3.824720 4.444517 0.985508 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:-.2064,-1.6806,.756;-.1695,-.8569,1.2529;-.9668,-1.5492,.1475;2.4202,.1517,.0824;1.3056,-1.6124,-.0625;-1.9749,.8924,1.4752;-2.3945,-1.0773,-.7786;-3.099,-1.5952,-.3771;.0873,1.9615,-.6226;.9262,1.6526,-.2093;-2.4349,-.2082,-.32;.0151,1.4359,-1.4253;2.2007,-1.4755,-.4515;2.7864,-1.9975,.1055;2.4509,1.0873,.391;3.0804,1.5148,-.1974;-2.206,1.2637,.6182;-1.3436,1.5384,.2282; 1.8691698 1.1611110 0.8158061 -19.12407 -19.12304 -19.12239 -19.12237 -19.12225 -19.12129 -1.02826 -1.02011 -1.01911 -1.00471 -1.00378 -0.99662 -0.53762 -0.53546 -0.53076 -0.52760 -0.52646 -0.52485 -0.42949 -0.42000 -0.41382 -0.40068 -0.38902 -0.38439 -0.32746 -0.32651 -0.32342 -0.32177 -0.31877 -0.31710 0.00462 0.04312 0.05841 0.06517 0.08221 0.09341 0.11801 0.12119 0.13318 0.13721 0.14810 0.15358 0.16148 0.16637 0.17810 0.18213 0.18961 0.20442 0.21259 0.21653 0.23246 0.23685 0.24332 0.24543 0.25357 0.25462 0.26224 0.28119 0.29021 0.30553 0.33879 0.36739 0.37482 0.41427 0.41958 0.43772 0.49605 0.51640 0.51923 0.52525 0.54269 0.55601 0.57484 0.58615 0.61565 0.62835 0.63393 0.67881 0.91491 0.93122 0.95285 0.95409 0.96370 0.98124 0.99411 0.99792 1.00795 1.01158 1.03813 1.05492 1.08337 1.08585 1.08992 1.10496 1.11878 1.14616 1.21719 1.22314 1.24654 1.25562 1.26906 1.30173 1.31041 1.33304 1.34552 1.35127 1.37493 1.39462 1.40257 1.42793 1.43385 1.46367 1.47069 1.49924 1.56528 1.59016 1.61553 1.62960 1.64081 1.67409 1.70538 1.73535 1.74434 1.76272 1.79798 1.81053 2.00966 2.02105 2.02994 2.04007 2.06312 2.08471 2.29298 2.30081 2.32031 2.35568 2.38331 2.44514 2.55374 2.60641 2.63450 2.64285 2.66422 2.68271 2.71441 2.73322 2.74707 2.76628 2.79397 2.81540 3.06915 3.07871 3.09216 3.09622 3.10681 3.11394 3.12464 3.14153 3.15295 3.16252 3.17635 3.18585 3.29725 3.30099 3.32239 3.34470 3.34977 3.36560 3.66523 3.69313 3.70771 3.72677 3.73893 3.75285 3.89279 3.90559 3.91384 3.92278 3.92957 3.94295 4.98075 5.00708 5.01210 5.01990 5.02585 5.03919 5.37131 5.39416 5.40554 5.41538 5.42611 5.43360 5.66042 5.66347 5.66724 5.67493 5.68971 5.69840 49.86870 49.87867 49.88777 49.91752 49.92308 49.95801 1-A. 1.5197 -1.7881 1.9043 3.0221 -34.2606 -51.0667 -41.1864 6.3986 -5.3695 -4.8722 7.9106 -8.8955 0.9849 6.3986 -5.3695 -4.8722 27.0813 -22.0354 7.1481 15.4466 -28.6941 5.6611 -4.6553 10.2968 -0.6043 -9.5093 -777.1533 -621.8312 -126.6904 93.9920 -33.0347 24.4900 9.6279 -21.6374 -9.7375 -196.9715 -204.8555 -134.1552 -53.8082 11.1327 -8.7450 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:-1.6369,-1.6836,-.561;-.8239,-2.1907,-.6802;-1.6207,-1.4072,.3844;.2754,1.1914,-1.9027;-1.4881,-.2026,-1.5024;1.4162,-1.5772,1.1038;-1.4411,-.8245,2.0491;-1.7392,-1.4798,2.6918;1.9532,1.5148,.8107;1.6652,1.5362,-.1323;-.4565,-.8753,2.0612;1.4116,2.1786,1.2552;-1.393,.6505,-1.9873;-1.627,.4505,-2.9019;1.2168,1.4751,-1.826;1.243,2.3665,-2.1949;1.2879,-.9474,1.8242;1.5368,-.0718,1.4445; 0.000000 0.965563 0.000000 0.985133 1.543422 0.000000 3.704447 3.760528 3.947021 0.000000 1.761169 2.251586 2.242480 2.283361 0.000000 3.479128 2.928627 3.125599 4.243300 4.137277 0.000000 2.754906 3.113980 1.772925 4.756822 3.605929 3.102371 0.000000 3.260779 3.565578 2.311551 5.683565 4.391524 3.533808 0.964995 0.000000 5.000019 4.864711 4.636010 3.206550 4.488084 3.151956 4.304312 5.112664 0.000000 4.631946 4.515013 4.441615 2.276955 3.852832 3.359074 4.469992 5.353640 0.986263 0.000000 2.987111 3.062735 2.109526 4.529828 3.770461 2.217223 0.986074 1.551922 3.616983 3.889510 0.000000 5.244939 5.275821 4.776179 3.498252 4.656586 3.758922 4.217505 5.037413 0.965135 1.549904 3.669619 0.000000 2.746238 3.178773 3.148160 1.755941 0.985880 4.733810 4.297770 5.152821 4.446650 3.684820 4.426683 4.551374 0.000000 3.167640 3.543517 3.774972 2.273030 1.550544 5.423826 5.115904 5.918357 5.266288 4.437099 5.268755 5.431491 0.964968 0.000000 4.440843 4.349141 4.609220 0.986133 3.199366 4.235581 5.231567 6.154615 2.737934 1.753125 4.840914 3.166515 2.741660 3.208486 0.000000 5.231321 5.228208 5.393916 1.549951 3.812991 5.144345 5.949663 6.896844 3.203666 2.263153 5.613520 3.459297 3.152141 3.522476 0.965082 0.000000 3.845279 3.503946 3.277949 4.414702 4.396366 0.965471 2.741099 3.193708 2.744476 3.184129 1.761896 3.179828 4.926293 5.725986 4.381530 5.209345 0.000000 4.085645 3.817955 3.588467 3.793504 4.225160 1.548184 3.130508 3.777578 1.758537 2.255813 2.235818 2.261886 4.569770 5.401259 3.632060 4.390575 0.986272 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:-1.2708,-1.9841,.6161;-1.2035,-1.5619,1.4818;-1.7384,-1.3242,.0537;2.1624,-.7221,.0301;.3567,-2.1178,-.0435;-1.2033,1.3659,1.5526;-2.4452,-.0265,-.926;-3.4067,-.0022,-.8477;1.135,2.2919,-.3474;1.686,1.4967,-.1556;-2.1177,.7098,-.3578;1.0446,2.3107,-1.3081;1.2585,-2.1521,-.4404;1.6715,-2.9394,-.0653;2.6391,.0977,.3004;3.4597,.092,-.2074;-1.3495,1.8585,.7352;-.4482,2.0099,.3643; 1.4406491 1.2749902 0.7627198 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= 4.75D-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= 209 209 209 209 209 MxSgAt= 18 MxSgA2= 18. 1 5.97895771e-01 -7.03493750e-01 7.49216305e-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 -0.002167819 -0.000309176 -0.001242619 0.003715396 -0.001037985 -0.000701179 -0.000765197 0.000186040 0.001546827 -0.001621786 -0.000287521 -0.000368443 -0.000489594 -0.001360781 0.001256606 0.000630304 -0.003227987 -0.001879037 -0.001549024 0.002342840 -0.000288523 -0.001908437 -0.002468734 0.001972238 0.002075938 -0.000076527 0.001288426 0.000410102 -0.000291630 -0.001763048 0.002015417 0.000069661 0.000355511 -0.002519559 0.002038310 0.001783949 -0.000217241 0.002159375 0.000572426 -0.001559737 -0.000316505 -0.003239108 0.001616939 -0.002282896 0.000237448 0.001605993 0.003306226 -0.001526107 0.000065326 -0.000125329 0.002766789 0.000662977 0.001682616 -0.000772155 0.003715396 0.001654020 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.874296478362 -458.874297286675 -0.000000808313 -458.874297286132 0.000000000543 -458.874297297088 -0.000000010956 -458.874297297343 -0.000000000254 -458.874297297359 -0.000000000016 -458.874297297 6 4.572855009880e+02 -1.640356023395e+03 4.466774171582e+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) PT14701.200S Fri Sep 30 03:10:29 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 -0.711793 0.309945 0.416724 0.447356 0.434796 0.310330 -0.756765 0.321339 -0.745190 0.441027 0.428421 0.308801 -0.762119 0.319055 -0.771895 0.319723 -0.748385 0.438629 0.00000 -19.12375 -19.12288 -19.12284 -19.12278 -19.12276 -19.12251 -1.02379 -1.01695 -1.01663 -1.00307 -1.00292 -0.99602 -0.53474 -0.53254 -0.53149 -0.52961 -0.52933 -0.52612 -0.42879 -0.41868 -0.41267 -0.39445 -0.38732 -0.37822 -0.32643 -0.32604 -0.32406 -0.32187 -0.31980 -0.31800 0.00493 0.04257 0.04971 0.06795 0.08325 0.09309 0.11473 0.11972 0.12289 0.13382 0.14522 0.15644 0.16189 0.16537 0.17263 0.17457 0.18010 0.19375 0.20381 0.21495 0.22305 0.23070 0.23638 0.24506 0.25228 0.25701 0.27417 0.28393 0.29344 0.30474 0.32168 0.32822 0.33721 0.37453 0.38584 0.46121 0.48845 0.50180 0.51524 0.51852 0.52385 0.53502 0.59338 0.60404 0.61062 0.61459 0.62614 0.64859 0.92508 0.95433 0.95800 0.96484 0.97502 0.98855 0.99306 0.99800 1.00134 1.01378 1.02779 1.05098 1.07196 1.07722 1.08360 1.10157 1.11193 1.13341 1.21051 1.23515 1.24693 1.26228 1.27071 1.29722 1.30787 1.31966 1.32340 1.34759 1.35801 1.36947 1.38679 1.39912 1.41180 1.43266 1.43524 1.48360 1.57832 1.58851 1.60950 1.61980 1.62726 1.66400 1.68754 1.69770 1.73649 1.76120 1.80296 1.80630 2.01180 2.02081 2.02554 2.04253 2.04728 2.05992 2.26859 2.28577 2.29916 2.34421 2.36604 2.37632 2.54853 2.56933 2.58262 2.59856 2.60908 2.62604 2.70552 2.72633 2.73120 2.74423 2.76272 2.78579 3.07475 3.07528 3.08295 3.09617 3.10291 3.10806 3.12239 3.12724 3.13771 3.15594 3.16576 3.17098 3.28896 3.29947 3.30723 3.32469 3.33158 3.34377 3.67014 3.69021 3.69739 3.71289 3.72021 3.73950 3.88135 3.89652 3.90453 3.91176 3.91329 3.92119 4.97717 4.99141 4.99351 4.99726 5.00615 5.03031 5.36251 5.38798 5.39354 5.40382 5.41068 5.42258 5.65102 5.65667 5.65826 5.66349 5.67601 5.68574 49.84861 49.87613 49.89845 49.91069 49.91604 49.93380 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 -0.707501 0.302630 0.410786 0.438912 0.439537 0.306506 -0.756959 0.325289 -0.753370 0.439601 0.421704 0.315102 -0.766879 0.322956 -0.763840 0.322001 -0.733347 0.436871 0.00000 2.84287284e-01 -7.38435123e-01 5.29670582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7226 -1.8769 1.3463 2.4202 -28.7962 -51.2651 -37.9342 -5.2508 -7.2538 -7.9801 10.5356 -11.9333 1.3977 -5.2508 -7.2538 -7.9801 -1.7040 -38.1565 12.9919 25.9512 -12.7665 -16.7433 -2.7542 8.7665 -6.6513 -6.4615 -534.5868 -806.0617 -118.0776 -22.2866 -24.7358 -83.2708 -44.1334 -31.7437 -20.2151 -289.8192 -173.3927 -136.6760 -12.0723 15.6874 13.3365 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8742973 7.929E-9 1.233E-5 -12.8456494,9.1302239,3.7154255,-0.0201764,-2.7288526,-3.4007771 C01 [X(H12O6)] -0.1613675 -0.3847187 -0.8559256 -0.000012354 0.000007310 -0.000000123 0.000015857 -0.000001107 0.000004457 0.000003599 -0.000013455 -0.000021862 0.000029589 0.000013323 -0.000014849 0.000003965 -0.000015625 0.000012851 0.000005460 0.000000522 -0.000007190 -0.000019837 0.000006263 0.000000869 -0.000001400 -0.000006403 -0.000006410 0.000007007 -0.000008754 0.000020932 -0.000000528 0.000007943 -0.000013478 0.000034445 -0.000004246 0.000005509 -0.000012746 0.000011591 -0.000001151 -0.000016038 0.000004334 -0.000007610 0.000001564 -0.000001785 -0.000003532 -0.000018857 -0.000007358 0.000019556 -0.000006189 -0.000001158 0.000007685 -0.000022312 -0.000000611 0.000018183 0.000008775 0.000009214 -0.000013837 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:-1.6369,-1.6836,-.561;-.8239,-2.1907,-.6802;-1.6207,-1.4072,.3844;.2754,1.1914,-1.9027;-1.4881,-.2026,-1.5024;1.4162,-1.5772,1.1038;-1.4411,-.8245,2.0491;-1.7392,-1.4798,2.6918;1.9532,1.5148,.8107;1.6652,1.5362,-.1323;-.4565,-.8753,2.0612;1.4116,2.1786,1.2552;-1.393,.6505,-1.9873;-1.627,.4505,-2.9019;1.2168,1.4751,-1.826;1.243,2.3665,-2.1949;1.2879,-.9474,1.8242;1.5368,-.0718,1.4445; Gaussian 16 GINC-CIBELES2-064 LAMSABHI Optimization 6Agua-solo CONF55 water 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:-1.6369,-1.6836,-.561;-.8239,-2.1907,-.6802;-1.6207,-1.4072,.3844;.2754,1.1914,-1.9027;-1.4881,-.2026,-1.5024;1.4162,-1.5772,1.1038;-1.4411,-.8245,2.0491;-1.7392,-1.4798,2.6918;1.9532,1.5148,.8107;1.6652,1.5362,-.1323;-.4565,-.8753,2.0612;1.4116,2.1786,1.2552;-1.393,.6505,-1.9873;-1.627,.4505,-2.9019;1.2168,1.4751,-1.826;1.243,2.3665,-2.1949;1.2879,-.9474,1.8242;1.5368,-.0718,1.4445; Optimization 6Agua-solo CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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/water/CONF55/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 3 4 4 5 6 7 7 9 9 9 10 11 13 15 17 2 3 5 7 13 15 13 17 8 11 10 12 18 15 17 14 16 18 0.9656 0.9851 1.7612 1.7729 1.7559 0.9861 0.9859 0.9655 0.965 0.9861 0.9863 0.9651 1.7585 1.7531 1.7619 0.965 0.9651 0.9863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 8 10 10 12 4 4 5 4 4 10 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 8 11 11 12 18 18 5 14 14 10 16 16 11 18 18 104.5942 107.728 106.001 111.7652 95.4897 105.3851 105.1643 107.1617 108.7692 109.5477 109.8763 105.2687 109.2267 105.183 109.2754 104.9848 104.972 105.3821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 13 1 9 7 9 1 13 1 9 7 9 3 4 5 10 11 18 3 4 5 10 11 18 7 15 13 15 17 17 7 15 13 15 17 17 6 2 9 1 1 1 6 2 9 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.5437 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2039 177.6525 179.136 172.1551 180.3498 176.2911 181.217 181.724 183.9616 176.6744 181.9582 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 5 5 2 2 3 3 3 3 8 8 12 12 18 18 10 10 12 12 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 15 15 15 15 8 11 8 11 4 14 4 14 6 18 6 18 4 16 4 16 6 11 6 11 10 16 10 16 -83.4527 25.1226 164.3989 -87.0258 -35.7812 82.9175 75.3536 -165.9477 -22.0319 87.2625 91.313 -159.3927 -63.2902 52.0869 52.7989 168.176 35.6473 -75.0659 148.7448 38.0316 -54.623 -171.863 -169.7194 73.0407 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00041 0.00097 0.00115 0.00148 0.00349 0.00397 0.00464 0.00489 0.00571 0.00599 0.00820 0.01147 0.01245 0.01357 0.01385 0.01418 0.01521 0.01573 0.01642 0.01692 0.01780 0.01845 0.01874 0.01951 0.01990 0.02068 0.02108 0.02215 0.02354 0.06150 0.06533 0.06821 0.06904 0.07056 0.07304 0.43842 0.44127 0.44997 0.45087 0.45688 0.45741 0.52520 0.52555 0.52667 0.52681 0.52706 0.52712 Angle between quadratic step and forces= 74.33 degrees. 1 2 3 0.00209470 0.00000212 0.00000000 0.00000158 0.00000041 0.00000041 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 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.82465 1.86163 3.32813 3.35034 3.31825 1.86352 1.86304 1.82448 1.82358 1.86341 1.86377 1.82384 3.32315 3.31293 3.32950 1.82352 1.82374 1.86378 1.82551 1.88021 1.85007 1.95067 1.66661 1.83932 1.83546 1.87032 1.89838 1.91197 1.91770 1.83729 1.90636 1.83579 1.90722 1.83233 1.83211 1.83926 3.06381 3.11024 3.10062 3.12651 3.00467 3.14770 3.07686 3.16283 3.17168 3.21073 3.08355 3.17577 -1.45652 0.43847 2.86930 -1.51889 -0.62450 1.44718 1.31517 -2.89633 -0.38453 1.52302 1.59371 -2.78193 -1.10462 0.90909 0.92151 2.93523 0.62216 -1.31015 2.59609 0.66378 -0.95335 -2.99957 -2.96216 1.27480 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -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 0.00001 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 0.00003 -0.00004 -0.00029 0.00040 0.00111 -0.00010 0.00005 0.00002 -0.00000 0.00011 0.00004 0.00002 -0.00034 -0.00033 -0.00092 0.00000 -0.00001 0.00005 -0.00016 -0.00050 -0.00086 -0.00079 0.00009 -0.00001 -0.00006 -0.00034 0.00033 -0.00157 -0.00004 -0.00002 0.00233 -0.00008 -0.00047 0.00045 -0.00004 0.00050 -0.00020 -0.00021 -0.00030 0.00010 0.00023 -0.00007 -0.00003 0.00021 -0.00013 0.00010 -0.00008 0.00021 -0.00323 -0.00340 -0.00227 -0.00244 0.00175 0.00080 0.00092 -0.00003 -0.00027 0.00003 -0.00103 -0.00073 -0.00184 -0.00084 -0.00157 -0.00057 0.00369 0.00301 0.00357 0.00289 0.00025 -0.00030 0.00118 0.00063 0.00003 -0.00004 -0.00029 0.00040 0.00111 -0.00010 0.00005 0.00002 -0.00000 0.00011 0.00004 0.00002 -0.00034 -0.00033 -0.00091 0.00000 -0.00001 0.00005 -0.00016 -0.00050 -0.00086 -0.00079 0.00009 -0.00001 -0.00006 -0.00034 0.00033 -0.00157 -0.00004 -0.00002 0.00233 -0.00008 -0.00047 0.00045 -0.00004 0.00050 -0.00020 -0.00021 -0.00030 0.00010 0.00023 -0.00007 -0.00003 0.00021 -0.00013 0.00010 -0.00008 0.00021 -0.00323 -0.00340 -0.00227 -0.00244 0.00175 0.00080 0.00092 -0.00003 -0.00027 0.00003 -0.00103 -0.00073 -0.00184 -0.00084 -0.00157 -0.00057 0.00369 0.00301 0.00357 0.00289 0.00025 -0.00030 0.00118 0.00063 1.82468 1.86159 3.32784 3.35074 3.31936 1.86342 1.86309 1.82449 1.82357 1.86352 1.86380 1.82386 3.32281 3.31260 3.32859 1.82353 1.82374 1.86383 1.82536 1.87971 1.84921 1.94988 1.66670 1.83930 1.83541 1.86998 1.89871 1.91040 1.91767 1.83727 1.90870 1.83571 1.90675 1.83279 1.83206 1.83977 3.06361 3.11003 3.10032 3.12661 3.00490 3.14763 3.07683 3.16305 3.17156 3.21084 3.08347 3.17598 -1.45975 0.43508 2.86703 -1.52132 -0.62275 1.44799 1.31609 -2.89637 -0.38480 1.52305 1.59268 -2.78266 -1.10646 0.90825 0.91994 2.93465 0.62586 -1.30713 2.59966 0.66667 -0.95310 -2.99988 -2.96098 1.27543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.007549 0.002095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.186936e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 277.5225762339 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) -0.0122729874 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965563 0.000000 0.985133 1.543422 0.000000 3.704447 3.760528 3.947021 0.000000 1.761169 2.251586 2.242480 2.283361 0.000000 3.479128 2.928627 3.125599 4.243300 4.137277 0.000000 2.754906 3.113980 1.772925 4.756822 3.605929 3.102371 0.000000 3.260779 3.565578 2.311551 5.683565 4.391524 3.533808 0.964995 0.000000 5.000019 4.864711 4.636010 3.206550 4.488084 3.151956 4.304312 5.112664 0.000000 4.631946 4.515013 4.441615 2.276955 3.852832 3.359074 4.469992 5.353640 0.986263 0.000000 2.987111 3.062735 2.109526 4.529828 3.770461 2.217223 0.986074 1.551922 3.616983 3.889510 0.000000 5.244939 5.275821 4.776179 3.498252 4.656586 3.758922 4.217505 5.037413 0.965135 1.549904 3.669619 0.000000 2.746238 3.178773 3.148160 1.755941 0.985880 4.733810 4.297770 5.152821 4.446650 3.684820 4.426683 4.551374 0.000000 3.167640 3.543517 3.774972 2.273030 1.550544 5.423826 5.115904 5.918357 5.266288 4.437099 5.268755 5.431491 0.964968 0.000000 4.440843 4.349141 4.609220 0.986133 3.199366 4.235581 5.231567 6.154615 2.737934 1.753125 4.840914 3.166515 2.741660 3.208486 0.000000 5.231321 5.228208 5.393916 1.549951 3.812991 5.144345 5.949663 6.896844 3.203666 2.263153 5.613520 3.459297 3.152141 3.522476 0.965082 0.000000 3.845279 3.503946 3.277949 4.414702 4.396366 0.965471 2.741099 3.193708 2.744476 3.184129 1.761896 3.179828 4.926293 5.725986 4.381530 5.209345 0.000000 4.085645 3.817955 3.588467 3.793504 4.225160 1.548184 3.130508 3.777578 1.758537 2.255813 2.235818 2.261886 4.569770 5.401259 3.632060 4.390575 0.986272 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:-1.2708,-1.9841,.6161;-1.2035,-1.5619,1.4818;-1.7384,-1.3242,.0537;2.1624,-.7221,.0301;.3567,-2.1178,-.0435;-1.2033,1.3659,1.5526;-2.4452,-.0265,-.926;-3.4067,-.0022,-.8477;1.135,2.2919,-.3474;1.686,1.4967,-.1556;-2.1177,.7098,-.3578;1.0446,2.3107,-1.3081;1.2585,-2.1521,-.4404;1.6715,-2.9394,-.0653;2.6391,.0977,.3004;3.4597,.092,-.2074;-1.3495,1.8585,.7352;-.4482,2.0099,.3643; 1.4406491 1.2749902 0.7627198 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= 4.75D-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= 209 209 209 209 209 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.874297297349 -458.874297297 1 4.572855017421e+02 -1.640356027868e+03 4.466774208778e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 2.52D+01 1.35D+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= 9.32D-01 1.27D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 9.65D-03 1.23D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.46D-05 5.26D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.05D-08 2.24D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.37D-11 7.27D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.72D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.365 0.137 63.884 0.286 -0.846 61.246 61.533 -0.292 58.734 0.184 -0.962 57.742 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1368.500S Fri Sep 30 03:13:44 2022 -19.12375 -19.12288 -19.12284 -19.12278 -19.12276 -19.12251 -1.02379 -1.01695 -1.01663 -1.00307 -1.00292 -0.99602 -0.53474 -0.53254 -0.53149 -0.52961 -0.52933 -0.52612 -0.42879 -0.41868 -0.41267 -0.39445 -0.38732 -0.37822 -0.32643 -0.32604 -0.32406 -0.32187 -0.31980 -0.31800 0.00493 0.04257 0.04971 0.06795 0.08325 0.09309 0.11473 0.11972 0.12289 0.13382 0.14522 0.15644 0.16189 0.16537 0.17263 0.17457 0.18010 0.19375 0.20381 0.21495 0.22305 0.23070 0.23638 0.24506 0.25228 0.25701 0.27417 0.28393 0.29344 0.30474 0.32168 0.32822 0.33721 0.37453 0.38584 0.46121 0.48845 0.50180 0.51524 0.51852 0.52385 0.53502 0.59338 0.60404 0.61062 0.61459 0.62614 0.64859 0.92508 0.95433 0.95800 0.96484 0.97502 0.98855 0.99306 0.99800 1.00134 1.01378 1.02779 1.05098 1.07196 1.07722 1.08360 1.10157 1.11193 1.13341 1.21051 1.23515 1.24693 1.26228 1.27071 1.29722 1.30787 1.31966 1.32340 1.34759 1.35801 1.36947 1.38679 1.39912 1.41180 1.43266 1.43524 1.48360 1.57832 1.58851 1.60950 1.61980 1.62726 1.66400 1.68754 1.69770 1.73649 1.76120 1.80296 1.80630 2.01180 2.02081 2.02554 2.04253 2.04728 2.05992 2.26859 2.28577 2.29916 2.34421 2.36604 2.37632 2.54853 2.56933 2.58262 2.59856 2.60908 2.62604 2.70552 2.72633 2.73120 2.74423 2.76272 2.78579 3.07475 3.07528 3.08295 3.09617 3.10291 3.10806 3.12239 3.12724 3.13771 3.15594 3.16576 3.17098 3.28896 3.29947 3.30723 3.32469 3.33158 3.34377 3.67014 3.69021 3.69739 3.71289 3.72021 3.73950 3.88135 3.89652 3.90453 3.91176 3.91329 3.92119 4.97717 4.99141 4.99351 4.99726 5.00615 5.03031 5.36251 5.38798 5.39354 5.40382 5.41068 5.42258 5.65102 5.65667 5.65826 5.66349 5.67601 5.68574 49.84861 49.87613 49.89845 49.91069 49.91604 49.93380 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 -0.707501 0.302630 0.410786 0.438912 0.439537 0.306506 -0.756959 0.325289 -0.753369 0.439601 0.421704 0.315101 -0.766879 0.322956 -0.763840 0.322001 -0.733347 0.436871 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.005915 -0.009965 0.001333 -0.004386 -0.002927 0.010030 0.00000 2.84287175e-01 -7.38435195e-01 5.29670560e-01 6.63650344e+01 1.37494369e-01 6.38836504e+01 2.86041370e-01 -8.46046539e-01 6.12461182e+01 -8.7008 -5.5911 0.0006 0.0010 0.0013 12.4244 26.1452 31.7326 34.2301 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 23.7001 30.8104 33.5244 46.0912 51.9404 67.3366 179.7778 199.4365 213.3512 236.6286 249.2778 254.8020 263.1465 266.0156 272.7249 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7.644972 17.603198 0.733251e+06 5.865253 13.505244 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7226 -1.8769 1.3463 2.4202 -28.7962 -51.2651 -37.9342 -5.2508 -7.2538 -7.9801 10.5356 -11.9333 1.3977 -5.2508 -7.2538 -7.9801 -1.7040 -38.1565 12.9919 25.9512 -12.7665 -16.7433 -2.7542 8.7665 -6.6513 -6.4615 -534.5868 -806.0617 -118.0776 -22.2866 -24.7358 -83.2708 -44.1334 -31.7437 -20.2151 -289.8192 -173.3927 -136.6760 -12.0723 15.6874 13.3365 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0.000006262 0.000000869 -0.000001400 -0.000006401 -0.000006411 0.000007005 -0.000008749 0.000020936 -0.000000531 0.000007942 -0.000013479 0.000034447 -0.000004246 0.000005509 -0.000012741 0.000011587 -0.000001154 -0.000016034 0.000004339 -0.000007605 0.000001562 -0.000001787 -0.000003540 -0.000018860 -0.000007363 0.000019558 -0.000006190 -0.000001152 0.000007683 -0.000022311 -0.000000613 0.000018185 0.000008775 0.000009216 -0.000013838 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:-1.6369,-1.6836,-.561;-.8239,-2.1907,-.6802;-1.6207,-1.4072,.3844;.2754,1.1914,-1.9027;-1.4881,-.2026,-1.5024;1.4162,-1.5772,1.1038;-1.4411,-.8245,2.0491;-1.7392,-1.4798,2.6918;1.9532,1.5148,.8107;1.6652,1.5362,-.1323;-.4565,-.8753,2.0612;1.4116,2.1786,1.2552;-1.393,.6505,-1.9873;-1.627,.4505,-2.9019;1.2168,1.4751,-1.826;1.243,2.3665,-2.1949;1.2879,-.9474,1.8242;1.5368,-.0718,1.4445; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.6369,-1.6836,-.561;-.8239,-2.1907,-.6802;-1.6207,-1.4072,.3844;.2754,1.1914,-1.9027;-1.4881,-.2026,-1.5024;1.4162,-1.5772,1.1038;-1.4411,-.8245,2.0491;-1.7392,-1.4798,2.6918;1.9532,1.5148,.8107;1.6652,1.5362,-.1323;-.4565,-.8753,2.0612;1.4116,2.1786,1.2552;-1.393,.6505,-1.9873;-1.627,.4505,-2.9019;1.2168,1.4751,-1.826;1.243,2.3665,-2.1949;1.2879,-.9474,1.8242;1.5368,-.0718,1.4445; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 30 277.5225762339 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) -0.0122729874 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965563 0.000000 0.985133 1.543422 0.000000 3.704447 3.760528 3.947021 0.000000 1.761169 2.251586 2.242480 2.283361 0.000000 3.479128 2.928627 3.125599 4.243300 4.137277 0.000000 2.754906 3.113980 1.772925 4.756822 3.605929 3.102371 0.000000 3.260779 3.565578 2.311551 5.683565 4.391524 3.533808 0.964995 0.000000 5.000019 4.864711 4.636010 3.206550 4.488084 3.151956 4.304312 5.112664 0.000000 4.631946 4.515013 4.441615 2.276955 3.852832 3.359074 4.469992 5.353640 0.986263 0.000000 2.987111 3.062735 2.109526 4.529828 3.770461 2.217223 0.986074 1.551922 3.616983 3.889510 0.000000 5.244939 5.275821 4.776179 3.498252 4.656586 3.758922 4.217505 5.037413 0.965135 1.549904 3.669619 0.000000 2.746238 3.178773 3.148160 1.755941 0.985880 4.733810 4.297770 5.152821 4.446650 3.684820 4.426683 4.551374 0.000000 3.167640 3.543517 3.774972 2.273030 1.550544 5.423826 5.115904 5.918357 5.266288 4.437099 5.268755 5.431491 0.964968 0.000000 4.440843 4.349141 4.609220 0.986133 3.199366 4.235581 5.231567 6.154615 2.737934 1.753125 4.840914 3.166515 2.741660 3.208486 0.000000 5.231321 5.228208 5.393916 1.549951 3.812991 5.144345 5.949663 6.896844 3.203666 2.263153 5.613520 3.459297 3.152141 3.522476 0.965082 0.000000 3.845279 3.503946 3.277949 4.414702 4.396366 0.965471 2.741099 3.193708 2.744476 3.184129 1.761896 3.179828 4.926293 5.725986 4.381530 5.209345 0.000000 4.085645 3.817955 3.588467 3.793504 4.225160 1.548184 3.130508 3.777578 1.758537 2.255813 2.235818 2.261886 4.569770 5.401259 3.632060 4.390575 0.986272 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:-1.2708,-1.9841,.6161;-1.2035,-1.5619,1.4818;-1.7384,-1.3242,.0537;2.1624,-.7221,.0301;.3567,-2.1178,-.0435;-1.2033,1.3659,1.5526;-2.4452,-.0265,-.926;-3.4067,-.0022,-.8477;1.135,2.2919,-.3474;1.686,1.4967,-.1556;-2.1177,.7098,-.3578;1.0446,2.3107,-1.3081;1.2585,-2.1521,-.4404;1.6715,-2.9394,-.0653;2.6391,.0977,.3004;3.4597,.092,-.2074;-1.3495,1.8585,.7352;-.4482,2.0099,.3643; 1.4406491 1.2749902 0.7627198 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= 4.75D-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= 209 209 209 209 209 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.874297297350 -458.874297297 1 4.572855006132e+02 -1.640356027511e+03 4.466774216498e+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. PT49S Fri Sep 30 03:13:51 2022 -19.12375 -19.12288 -19.12284 -19.12278 -19.12276 -19.12251 -1.02379 -1.01695 -1.01663 -1.00307 -1.00292 -0.99602 -0.53474 -0.53254 -0.53149 -0.52961 -0.52933 -0.52612 -0.42879 -0.41868 -0.41267 -0.39445 -0.38732 -0.37822 -0.32643 -0.32604 -0.32406 -0.32187 -0.31980 -0.31800 0.00493 0.04257 0.04971 0.06795 0.08325 0.09309 0.11473 0.11972 0.12289 0.13382 0.14522 0.15644 0.16189 0.16537 0.17263 0.17457 0.18010 0.19375 0.20381 0.21495 0.22305 0.23070 0.23638 0.24506 0.25228 0.25701 0.27417 0.28393 0.29344 0.30474 0.32168 0.32822 0.33721 0.37453 0.38584 0.46121 0.48845 0.50180 0.51524 0.51852 0.52385 0.53502 0.59338 0.60404 0.61062 0.61459 0.62614 0.64859 0.92508 0.95433 0.95800 0.96484 0.97502 0.98855 0.99306 0.99800 1.00134 1.01378 1.02779 1.05098 1.07196 1.07722 1.08360 1.10157 1.11193 1.13341 1.21051 1.23515 1.24693 1.26228 1.27071 1.29722 1.30787 1.31966 1.32340 1.34759 1.35801 1.36947 1.38679 1.39912 1.41180 1.43266 1.43524 1.48360 1.57832 1.58851 1.60950 1.61980 1.62726 1.66400 1.68754 1.69770 1.73649 1.76120 1.80296 1.80630 2.01180 2.02081 2.02554 2.04253 2.04728 2.05992 2.26859 2.28577 2.29916 2.34421 2.36604 2.37632 2.54853 2.56933 2.58262 2.59856 2.60908 2.62604 2.70552 2.72633 2.73120 2.74423 2.76272 2.78579 3.07475 3.07528 3.08295 3.09617 3.10291 3.10806 3.12239 3.12724 3.13771 3.15594 3.16576 3.17098 3.28896 3.29947 3.30723 3.32469 3.33158 3.34377 3.67014 3.69021 3.69739 3.71289 3.72021 3.73950 3.88135 3.89652 3.90453 3.91176 3.91329 3.92119 4.97717 4.99141 4.99351 4.99726 5.00615 5.03031 5.36251 5.38798 5.39354 5.40382 5.41068 5.42258 5.65102 5.65667 5.65826 5.66349 5.67601 5.68574 49.84861 49.87613 49.89845 49.91069 49.91604 49.93380 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 -0.707501 0.302630 0.410786 0.438912 0.439537 0.306506 -0.756959 0.325289 -0.753370 0.439601 0.421704 0.315102 -0.766879 0.322956 -0.763840 0.322001 -0.733347 0.436871 -0.00000 0.7226 -1.8769 1.3463 2.4202 -28.7962 -51.2651 -37.9342 -5.2508 -7.2538 -7.9801 10.5356 -11.9333 1.3977 -5.2508 -7.2538 -7.9801 -1.7040 -38.1565 12.9919 25.9512 -12.7665 -16.7433 -2.7542 8.7665 -6.6513 -6.4615 -534.5868 -806.0617 -118.0776 -22.2866 -24.7358 -83.2708 -44.1334 -31.7437 -20.2151 -289.8192 -173.3927 -136.6760 -12.0723 15.6874 13.3365 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-064 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8742973 RMSD=3.258e-10 Dipole=-0.1613676,-0.3847187,-0.8559256 Quadrupole=-12.8456495,9.1302241,3.7154255,-0.0201765,-2.7288525,-3.400777 PG=C01 [X(H12O6)] 0 -1.6369017656 -1.6836224337 -0.5610344165 0 -0.8238786671 -2.1906771548 -0.6802023731 0 -1.6207341313 -1.4072061275 0.3843855104 0 0.2754215427 1.1914344494 -1.9026726131 0 -1.4881348779 -0.2026344192 -1.502448266 0 1.4161939855 -1.5772219052 1.1037834923 0 -1.4411409244 -0.8244738662 2.04914728 0 -1.7392211241 -1.4797719968 2.6917570789 0 1.9531524092 1.5148046797 0.810741056 0 1.6651850152 1.536212561 -0.132302605 0 -0.4564530478 -0.8753320215 2.0611861645 0 1.4116274501 2.1786455436 1.2552094565 0 -1.3929715661 0.6504838067 -1.9873123373 0 -1.6270244232 0.4504862543 -2.9018518865 0 1.2167554445 1.475108037 -1.8260042341 0 1.242950988 2.3665350426 -2.194860796 0 1.2879460754 -0.9474123371 1.8242189351 0 1.5367860834 -0.0718256985 1.4445361503 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 scrf=(smd,Solvent=Water) geom=check guess=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:-1.6369,-1.6836,-.561;-.8239,-2.1907,-.6802;-1.6207,-1.4072,.3844;.2754,1.1914,-1.9027;-1.4881,-.2026,-1.5024;1.4162,-1.5772,1.1038;-1.4411,-.8245,2.0491;-1.7392,-1.4798,2.6918;1.9532,1.5148,.8107;1.6652,1.5362,-.1323;-.4565,-.8753,2.0612;1.4116,2.1786,1.2552;-1.393,.6505,-1.9873;-1.627,.4505,-2.9019;1.2168,1.4751,-1.826;1.243,2.3665,-2.1949;1.2879,-.9474,1.8242;1.5368,-.0718,1.4445; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 30 277.5225762339 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) -0.0122729874 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965563 0.000000 0.985133 1.543422 0.000000 3.704447 3.760528 3.947021 0.000000 1.761169 2.251586 2.242480 2.283361 0.000000 3.479128 2.928627 3.125599 4.243300 4.137277 0.000000 2.754906 3.113980 1.772925 4.756822 3.605929 3.102371 0.000000 3.260779 3.565578 2.311551 5.683565 4.391524 3.533808 0.964995 0.000000 5.000019 4.864711 4.636010 3.206550 4.488084 3.151956 4.304312 5.112664 0.000000 4.631946 4.515013 4.441615 2.276955 3.852832 3.359074 4.469992 5.353640 0.986263 0.000000 2.987111 3.062735 2.109526 4.529828 3.770461 2.217223 0.986074 1.551922 3.616983 3.889510 0.000000 5.244939 5.275821 4.776179 3.498252 4.656586 3.758922 4.217505 5.037413 0.965135 1.549904 3.669619 0.000000 2.746238 3.178773 3.148160 1.755941 0.985880 4.733810 4.297770 5.152821 4.446650 3.684820 4.426683 4.551374 0.000000 3.167640 3.543517 3.774972 2.273030 1.550544 5.423826 5.115904 5.918357 5.266288 4.437099 5.268755 5.431491 0.964968 0.000000 4.440843 4.349141 4.609220 0.986133 3.199366 4.235581 5.231567 6.154615 2.737934 1.753125 4.840914 3.166515 2.741660 3.208486 0.000000 5.231321 5.228208 5.393916 1.549951 3.812991 5.144345 5.949663 6.896844 3.203666 2.263153 5.613520 3.459297 3.152141 3.522476 0.965082 0.000000 3.845279 3.503946 3.277949 4.414702 4.396366 0.965471 2.741099 3.193708 2.744476 3.184129 1.761896 3.179828 4.926293 5.725986 4.381530 5.209345 0.000000 4.085645 3.817955 3.588467 3.793504 4.225160 1.548184 3.130508 3.777578 1.758537 2.255813 2.235818 2.261886 4.569770 5.401259 3.632060 4.390575 0.986272 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:-1.2708,-1.9841,.6161;-1.2035,-1.5619,1.4818;-1.7384,-1.3242,.0537;2.1624,-.7221,.0301;.3567,-2.1178,-.0435;-1.2033,1.3659,1.5526;-2.4452,-.0265,-.926;-3.4067,-.0022,-.8477;1.135,2.2919,-.3474;1.686,1.4967,-.1556;-2.1177,.7098,-.3578;1.0446,2.3107,-1.3081;1.2585,-2.1521,-.4404;1.6715,-2.9394,-.0653;2.6391,.0977,.3004;3.4597,.092,-.2074;-1.3495,1.8585,.7352;-.4482,2.0099,.3643; 1.4406491 1.2749902 0.7627198 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= 4.75D-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= 209 209 209 209 209 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.874297297350 -458.874297297 1 4.572855006132e+02 -1.640356027511e+03 4.466774216498e+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 7.8226 158.50 0.0248 0.000 30 31 0.67218 -458.586822562 2 Singlet-A 7.8938 157.06 0.0717 0.000 28 31 -0.11402 29 31 0.66521 3 Singlet-A 7.9325 156.30 0.0329 0.000 25 31 0.10568 26 31 -0.15451 27 31 0.17269 28 31 0.61696 29 31 0.12890 4 Singlet-A 8.0055 154.87 0.0764 0.000 25 31 0.14642 27 31 0.62311 28 31 -0.22393 5 Singlet-A 8.0415 154.18 0.1285 0.000 26 31 0.65029 27 31 0.10293 28 31 0.12836 6 Singlet-A 8.0925 153.21 0.1014 0.000 25 31 0.65128 27 31 -0.16128 27 32 -0.10656 7 Singlet-A 8.9070 139.20 0.0197 0.000 27 32 0.14890 28 32 0.14027 29 31 -0.13844 29 32 0.42532 29 33 0.11040 30 32 -0.41880 8 Singlet-A 8.9816 138.04 0.0078 0.000 28 31 0.11762 28 33 0.11689 28 34 0.11889 29 32 0.42158 30 32 0.43222 30 33 -0.16545 9 Singlet-A 9.0196 137.46 0.0470 0.000 25 32 -0.14252 26 33 -0.10305 28 32 0.53599 30 31 0.10013 30 32 0.10363 30 33 0.20817 30 34 0.11933 10 Singlet-A 9.0461 137.06 0.0332 0.000 25 31 0.15732 25 32 -0.29550 25 33 -0.16889 27 32 0.37764 28 33 0.10752 29 33 -0.36564 11 Singlet-A 9.1443 135.59 0.0073 0.000 25 32 0.18130 26 32 0.26961 27 31 0.10245 27 32 0.43809 28 34 -0.10241 29 33 0.23151 30 32 0.23973 12 Singlet-A 9.1732 135.16 0.0061 0.000 26 32 0.22766 27 32 -0.19498 27 33 0.10607 28 32 -0.25313 29 32 0.23411 30 33 0.44711 13 Singlet-A 9.2005 134.76 0.0299 0.000 24 31 -0.14798 25 32 0.47469 26 32 -0.21781 28 32 0.10523 29 33 -0.29021 30 33 0.21598 14 Singlet-A 9.2523 134.00 0.0103 0.000 25 32 0.14327 26 32 0.47939 27 32 -0.12161 29 33 -0.30409 30 33 -0.29729 15 Singlet-A 9.3042 133.26 0.0349 0.000 25 33 0.19539 26 32 0.12891 27 33 0.29239 28 33 0.52228 29 32 -0.10215 29 33 0.12451 30 33 0.10691 16 Singlet-A 9.3394 132.75 0.0191 0.000 25 32 0.16149 25 33 -0.31795 26 32 -0.10549 26 33 -0.18474 27 33 0.48663 29 32 0.11367 29 33 0.12532 30 33 -0.17946 17 Singlet-A 9.3832 132.13 0.0190 0.000 25 32 -0.10203 25 33 0.49270 26 33 -0.26835 27 33 0.21972 28 33 -0.20487 29 33 -0.16805 18 Singlet-A 9.4273 131.52 0.0096 0.000 24 31 0.33216 26 33 0.43980 27 33 0.17460 28 32 0.15216 28 33 -0.24855 30 34 -0.14551 19 Singlet-A 9.4795 130.79 0.0138 0.000 23 31 -0.11871 24 31 -0.15547 26 33 0.26379 26 34 0.14156 27 32 0.11336 27 33 0.13905 28 32 -0.13784 28 33 -0.12389 28 34 0.15507 29 34 0.14444 30 34 0.48532 20 Singlet-A 9.5607 129.68 0.0185 0.000 24 31 0.52848 25 32 0.13839 26 33 -0.20955 27 33 -0.15581 28 34 0.14174 30 34 0.24708 PT1145.300S Fri Sep 30 03:16:15 2022 -19.12375 -19.12288 -19.12284 -19.12278 -19.12276 -19.12251 -1.02379 -1.01695 -1.01663 -1.00307 -1.00292 -0.99602 -0.53474 -0.53254 -0.53149 -0.52961 -0.52933 -0.52612 -0.42879 -0.41868 -0.41267 -0.39445 -0.38732 -0.37822 -0.32643 -0.32604 -0.32406 -0.32187 -0.31980 -0.31800 0.00493 0.04257 0.04971 0.06795 0.08325 0.09309 0.11473 0.11972 0.12289 0.13382 0.14522 0.15644 0.16189 0.16537 0.17263 0.17457 0.18010 0.19375 0.20381 0.21495 0.22305 0.23070 0.23638 0.24506 0.25228 0.25701 0.27417 0.28393 0.29344 0.30474 0.32168 0.32822 0.33721 0.37453 0.38584 0.46121 0.48845 0.50180 0.51524 0.51852 0.52385 0.53502 0.59338 0.60404 0.61062 0.61459 0.62614 0.64859 0.92508 0.95433 0.95800 0.96484 0.97502 0.98855 0.99306 0.99800 1.00134 1.01378 1.02779 1.05098 1.07196 1.07722 1.08360 1.10157 1.11193 1.13341 1.21051 1.23515 1.24693 1.26228 1.27071 1.29722 1.30787 1.31966 1.32340 1.34759 1.35801 1.36947 1.38679 1.39912 1.41180 1.43266 1.43524 1.48360 1.57832 1.58851 1.60950 1.61980 1.62726 1.66400 1.68754 1.69770 1.73649 1.76120 1.80296 1.80630 2.01180 2.02081 2.02554 2.04253 2.04728 2.05992 2.26859 2.28577 2.29916 2.34421 2.36604 2.37632 2.54853 2.56933 2.58262 2.59856 2.60908 2.62604 2.70552 2.72633 2.73120 2.74423 2.76272 2.78579 3.07475 3.07528 3.08295 3.09617 3.10291 3.10806 3.12239 3.12724 3.13771 3.15594 3.16576 3.17098 3.28896 3.29947 3.30723 3.32469 3.33158 3.34377 3.67014 3.69021 3.69739 3.71289 3.72021 3.73950 3.88135 3.89652 3.90453 3.91176 3.91329 3.92119 4.97717 4.99141 4.99351 4.99726 5.00615 5.03031 5.36251 5.38798 5.39354 5.40382 5.41068 5.42258 5.65102 5.65667 5.65826 5.66349 5.67601 5.68574 49.84861 49.87613 49.89845 49.91069 49.91604 49.93380 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 -0.707501 0.302630 0.410786 0.438912 0.439537 0.306506 -0.756959 0.325289 -0.753370 0.439601 0.421704 0.315102 -0.766879 0.322956 -0.763840 0.322001 -0.733347 0.436871 -0.00000 0.7226 -1.8769 1.3463 2.4202 -28.7962 -51.2651 -37.9342 -5.2508 -7.2538 -7.9801 10.5356 -11.9333 1.3977 -5.2508 -7.2538 -7.9801 -1.7040 -38.1565 12.9919 25.9512 -12.7665 -16.7433 -2.7542 8.7665 -6.6513 -6.4615 -534.5868 -806.0617 -118.0776 -22.2866 -24.7358 -83.2708 -44.1334 -31.7437 -20.2151 -289.8192 -173.3927 -136.6760 -12.0723 15.6874 13.3365 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-064 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8742973 RMSD=3.258e-10 PG=C01 [X(H12O6)] 0 -1.6369017656 -1.6836224337 -0.5610344165 0 -0.8238786671 -2.1906771548 -0.6802023731 0 -1.6207341313 -1.4072061275 0.3843855104 0 0.2754215427 1.1914344494 -1.9026726131 0 -1.4881348779 -0.2026344192 -1.502448266 0 1.4161939855 -1.5772219052 1.1037834923 0 -1.4411409244 -0.8244738662 2.04914728 0 -1.7392211241 -1.4797719968 2.6917570789 0 1.9531524092 1.5148046797 0.810741056 0 1.6651850152 1.536212561 -0.132302605 0 -0.4564530478 -0.8753320215 2.0611861645 0 1.4116274501 2.1786455436 1.2552094565 0 -1.3929715661 0.6504838067 -1.9873123373 0 -1.6270244232 0.4504862543 -2.9018518865 0 1.2167554445 1.475108037 -1.8260042341 0 1.242950988 2.3665350426 -2.194860796 0 1.2879460754 -0.9474123371 1.8242189351 0 1.5367860834 -0.0718256985 1.4445361503 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.6369,-1.6836,-.561;-.8239,-2.1907,-.6802;-1.6207,-1.4072,.3844;.2754,1.1914,-1.9027;-1.4881,-.2026,-1.5024;1.4162,-1.5772,1.1038;-1.4411,-.8245,2.0491;-1.7392,-1.4798,2.6918;1.9532,1.5148,.8107;1.6652,1.5362,-.1323;-.4565,-.8753,2.0612;1.4116,2.1786,1.2552;-1.393,.6505,-1.9873;-1.627,.4505,-2.9019;1.2168,1.4751,-1.826;1.243,2.3665,-2.1949;1.2879,-.9474,1.8242;1.5368,-.0718,1.4445; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 30 277.5225762339 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) -0.0122729874 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965563 0.000000 0.985133 1.543422 0.000000 3.704447 3.760528 3.947021 0.000000 1.761169 2.251586 2.242480 2.283361 0.000000 3.479128 2.928627 3.125599 4.243300 4.137277 0.000000 2.754906 3.113980 1.772925 4.756822 3.605929 3.102371 0.000000 3.260779 3.565578 2.311551 5.683565 4.391524 3.533808 0.964995 0.000000 5.000019 4.864711 4.636010 3.206550 4.488084 3.151956 4.304312 5.112664 0.000000 4.631946 4.515013 4.441615 2.276955 3.852832 3.359074 4.469992 5.353640 0.986263 0.000000 2.987111 3.062735 2.109526 4.529828 3.770461 2.217223 0.986074 1.551922 3.616983 3.889510 0.000000 5.244939 5.275821 4.776179 3.498252 4.656586 3.758922 4.217505 5.037413 0.965135 1.549904 3.669619 0.000000 2.746238 3.178773 3.148160 1.755941 0.985880 4.733810 4.297770 5.152821 4.446650 3.684820 4.426683 4.551374 0.000000 3.167640 3.543517 3.774972 2.273030 1.550544 5.423826 5.115904 5.918357 5.266288 4.437099 5.268755 5.431491 0.964968 0.000000 4.440843 4.349141 4.609220 0.986133 3.199366 4.235581 5.231567 6.154615 2.737934 1.753125 4.840914 3.166515 2.741660 3.208486 0.000000 5.231321 5.228208 5.393916 1.549951 3.812991 5.144345 5.949663 6.896844 3.203666 2.263153 5.613520 3.459297 3.152141 3.522476 0.965082 0.000000 3.845279 3.503946 3.277949 4.414702 4.396366 0.965471 2.741099 3.193708 2.744476 3.184129 1.761896 3.179828 4.926293 5.725986 4.381530 5.209345 0.000000 4.085645 3.817955 3.588467 3.793504 4.225160 1.548184 3.130508 3.777578 1.758537 2.255813 2.235818 2.261886 4.569770 5.401259 3.632060 4.390575 0.986272 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:-1.2708,-1.9841,.6161;-1.2035,-1.5619,1.4818;-1.7384,-1.3242,.0537;2.1624,-.7221,.0301;.3567,-2.1178,-.0435;-1.2033,1.3659,1.5526;-2.4452,-.0265,-.926;-3.4067,-.0022,-.8477;1.135,2.2919,-.3474;1.686,1.4967,-.1556;-2.1177,.7098,-.3578;1.0446,2.3107,-1.3081;1.2585,-2.1521,-.4404;1.6715,-2.9394,-.0653;2.6391,.0977,.3004;3.4597,.092,-.2074;-1.3495,1.8585,.7352;-.4482,2.0099,.3643; 1.4406491 1.2749902 0.7627198 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= 2.99D-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= 371 371 371 371 371 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.879031633975 -458.890725158834 -0.011693524859 -458.890780092004 -0.000054933170 -458.890791361494 -0.000011269490 -458.890797649621 -0.000006288127 -458.890797693243 -0.000000043622 -458.890797693279 -0.000000000036 -458.890797693448 -0.000000000169 -458.890797693 8 4.572466203568e+02 -1.640452744376e+03 4.467965183745e+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. PT393S Fri Sep 30 03:17:04 2022 -19.12351 -19.12267 -19.12262 -19.12252 -19.12250 -19.12229 -1.02276 -1.01591 -1.01558 -1.00197 -1.00182 -0.99489 -0.53353 -0.53143 -0.53041 -0.52850 -0.52818 -0.52497 -0.42888 -0.41880 -0.41281 -0.39475 -0.38759 -0.37860 -0.32672 -0.32623 -0.32436 -0.32209 -0.32002 -0.31827 0.00416 0.04109 0.04836 0.06610 0.08163 0.09143 0.11347 0.11874 0.12143 0.13256 0.14471 0.15486 0.16043 0.16387 0.17089 0.17284 0.17782 0.19172 0.20191 0.21180 0.22005 0.22871 0.23451 0.24285 0.24801 0.25367 0.27148 0.28058 0.28793 0.30289 0.31148 0.31567 0.32820 0.36183 0.37230 0.43531 0.47410 0.48154 0.49021 0.49443 0.50314 0.50669 0.54767 0.55096 0.55996 0.57290 0.58900 0.58902 0.60370 0.61522 0.62649 0.64317 0.66764 0.67554 0.67987 0.71102 0.72800 0.73618 0.75127 0.78168 0.78825 0.79696 0.80961 0.81887 0.82894 0.83787 0.84574 0.86167 0.87603 0.89003 0.90404 0.91259 0.91837 0.92182 0.94292 0.95470 0.98775 0.99179 1.00927 1.01479 1.01780 1.01849 1.02900 1.04309 1.05377 1.06930 1.08670 1.10059 1.10622 1.11225 1.11559 1.12368 1.13781 1.14259 1.15977 1.16221 1.18326 1.19686 1.21479 1.22717 1.23776 1.26918 1.29253 1.29838 1.30981 1.33078 1.34867 1.38105 1.41840 1.42221 1.45078 1.46608 1.48384 1.49147 1.53511 1.54038 1.56252 1.57255 1.58287 1.59442 1.61732 1.62938 1.66602 1.68735 1.69852 1.73286 1.81004 1.82802 1.83252 1.88610 1.94613 1.96804 2.19036 2.20681 2.21664 2.23894 2.24960 2.29454 2.65592 2.67914 2.69400 2.71827 2.72975 2.76233 2.76894 2.79182 2.81972 2.83836 2.85494 2.86614 3.07464 3.09530 3.10555 3.12331 3.13533 3.15308 3.16778 3.20353 3.21082 3.22348 3.25580 3.28821 3.29622 3.30232 3.32275 3.33947 3.35812 3.38486 3.40474 3.41243 3.43684 3.44961 3.45444 3.46744 3.50505 3.53059 3.53472 3.57779 3.59227 3.61584 3.78298 3.79690 3.80424 3.82454 3.84047 3.86191 3.99827 4.00593 4.02020 4.02178 4.03152 4.04844 4.11665 4.14137 4.17661 4.18577 4.24503 4.26022 4.27591 4.27861 4.31238 4.32549 4.33797 4.35692 4.62934 4.63331 4.63944 4.64579 4.65994 4.66932 4.82584 4.83280 4.84062 4.85416 4.86807 4.87456 5.02945 5.04352 5.04734 5.05887 5.06978 5.09290 5.13222 5.13764 5.14533 5.15354 5.16564 5.17239 5.26663 5.27073 5.27862 5.28066 5.28645 5.28870 5.34796 5.35759 5.37189 5.37766 5.39387 5.42267 5.43260 5.43814 5.44539 5.44940 5.46049 5.46905 5.57404 5.57756 5.57888 5.58383 5.58600 5.59650 5.64108 5.64979 5.67409 5.69175 5.69784 5.70824 5.77201 5.78696 5.79696 5.86435 5.89200 5.94797 6.89710 6.93240 6.94963 6.98278 6.98418 6.98835 7.00120 7.00673 7.01067 7.05672 7.06136 7.09792 14.36375 14.37481 14.38548 14.38739 14.38946 14.39089 14.39737 14.39902 14.40170 14.40407 14.40904 14.41879 14.42894 14.43494 14.44347 14.44852 14.45476 14.47150 14.65489 14.66134 14.66699 14.66919 14.67302 14.68115 15.05941 15.06205 15.06274 15.06631 15.06740 15.07187 50.00058 50.00208 50.00617 50.01080 50.01921 50.04475 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 -0.756238 0.287178 0.473802 0.503767 0.511618 0.290442 -0.802176 0.294705 -0.800129 0.504117 0.497077 0.295498 -0.818787 0.303323 -0.808828 0.303006 -0.781624 0.503252 -0.00000 0.6855 -1.7950 1.2705 2.3035 -28.8624 -50.2820 -37.6157 -5.0242 -6.8800 -7.6089 10.0576 -11.3620 1.3043 -5.0242 -6.8800 -7.6089 -1.6500 -36.5557 12.4602 24.8855 -12.2424 -16.3547 -2.7556 8.3545 -6.3707 -6.2268 -537.8075 -794.4604 -116.6904 -21.4118 -22.8442 -80.7218 -43.1995 -30.6184 -19.7044 -286.7280 -171.9206 -136.2128 -10.2806 14.9673 13.1471 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-064 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8907977 RMSD=9.216e-09 Dipole=-0.1587858,-0.3643239,-0.8144981 Quadrupole=-12.2426201,8.6689851,3.573635,-0.0121541,-2.6044203,-3.2465847 PG=C01 [X(H12O6)] 0 -1.6369017656 -1.6836224337 -0.5610344165 0 -0.8238786671 -2.1906771548 -0.6802023731 0 -1.6207341313 -1.4072061275 0.3843855104 0 0.2754215427 1.1914344494 -1.9026726131 0 -1.4881348779 -0.2026344192 -1.502448266 0 1.4161939855 -1.5772219052 1.1037834923 0 -1.4411409244 -0.8244738662 2.04914728 0 -1.7392211241 -1.4797719968 2.6917570789 0 1.9531524092 1.5148046797 0.810741056 0 1.6651850152 1.536212561 -0.132302605 0 -0.4564530478 -0.8753320215 2.0611861645 0 1.4116274501 2.1786455436 1.2552094565 0 -1.3929715661 0.6504838067 -1.9873123373 0 -1.6270244232 0.4504862543 -2.9018518865 0 1.2167554445 1.475108037 -1.8260042341 0 1.242950988 2.3665350426 -2.194860796 0 1.2879460754 -0.9474123371 1.8242189351 0 1.5367860834 -0.0718256985 1.4445361503