Gaussian 16 GINC-CIBELES2-098 LAMSABHI Optimization 6Agua-solo CONF29 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:-1.6025,.9421,-.0021;-1.5377,.2124,.6617;-2.4558,1.3612,.1476;.7833,2.8754,-.7232;1.482,.7288,-.6758;-.8382,-.3476,-2.9175;-1.2691,-1.1731,1.6234;-.2834,-1.2105,1.6308;1.4373,-1.1857,1.5445;1.6749,-.4296,2.0902;-1.5286,-1.8774,1.0204;1.567,-.8692,.6196;1.6922,-.1828,-.9637;.873,-.4805,-1.4034;.8058,2.2677,.0225;-.1012,1.901,.0641;-.834,-.815,-2.0765;-1.2426,-.1907,-1.4505; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212899/Gau-20303.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212899/" 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 CONF29 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 R19 1 1 1 1 2 4 5 5 6 7 7 8 9 9 12 13 14 15 17 2 3 16 18 7 15 13 15 17 8 11 9 10 12 13 14 17 16 18 0.9885 0.9624 1.7827 1.8737 1.7079 0.9622 0.9787 1.8203 0.9622 0.9864 0.9628 1.723 0.9622 0.9861 1.7302 0.9763 1.8652 0.9791 0.9739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 2 3 3 16 2 2 8 8 8 10 5 5 12 4 4 5 6 6 14 1 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 18 3 16 18 16 18 18 8 11 11 10 12 12 12 14 14 5 16 16 14 18 18 17 105.9692 108.4815 93.4548 120.4422 123.6281 101.0774 101.0835 101.4456 104.2647 103.2661 100.5452 104.3202 94.8695 103.6652 103.329 104.2026 104.3471 92.5114 103.4277 104.3997 92.1171 164.7995 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 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 13 7 9 13 1 1 13 7 9 13 1 2 5 8 12 14 16 2 5 8 12 14 16 7 15 9 13 17 15 7 15 9 13 17 15 5 2 4 1 4 9 5 2 4 1 4 9 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.1568 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 168.649 175.7585 175.0394 171.4285 172.1143 186.333 178.2418 181.4269 177.1709 185.12 171.6262 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 3 3 16 16 18 18 2 2 3 3 18 18 2 3 16 2 2 11 11 8 8 10 10 12 12 14 14 5 5 12 12 6 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 17 17 7 7 7 7 7 7 15 15 15 15 15 15 18 18 18 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 18 18 8 11 8 11 8 11 4 5 4 5 4 5 17 17 17 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 1 1 -156.3897 97.3782 -22.9556 -129.1878 78.0734 -28.1587 170.8135 67.4283 -65.2351 -168.6203 74.86 -28.5252 -60.9478 -172.7356 48.6506 71.1104 -36.0006 175.2565 68.1456 76.935 -27.8307 -28.6672 -133.4329 -179.9086 -75.2571 -76.3814 28.2702 76.3078 -28.2206 172.9464 68.4181 -123.7744 -19.3321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 204 A 312 210 298.2457144058 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= 2.77D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 28 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00218 0.00271 0.00385 0.00431 0.00535 0.00740 0.00983 0.01257 0.01363 0.01480 0.01749 0.01795 0.02038 0.03748 0.04473 0.04733 0.04823 0.04926 0.05190 0.05349 0.05525 0.05960 0.06131 0.06443 0.06739 0.06816 0.07113 0.07641 0.07805 0.08285 0.09039 0.09573 0.09758 0.12764 0.18246 0.46775 0.47905 0.48136 0.49357 0.49806 0.50438 0.51978 0.54943 0.54989 0.55019 0.55143 0.56651 -4.30788193e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 1.86925 1.82368 3.41736 3.41362 3.27741 1.82355 1.85163 3.50016 1.82351 1.86465 1.82370 3.31971 1.82357 1.86630 3.32627 1.85221 3.49456 1.85469 1.85466 1.85517 1.81511 1.83317 2.11560 2.13143 1.67580 1.82299 1.92812 1.83773 1.93049 1.82691 1.83850 1.77554 1.80007 1.75891 1.90754 1.83519 1.63325 1.91084 1.83584 1.63475 2.93381 3.01286 2.93499 3.07154 3.05859 2.98973 2.94540 3.14673 3.21196 3.15991 3.19403 3.29632 3.08157 3.08672 1.12994 -0.93991 -2.89669 0.78188 -1.17491 -3.09029 1.28553 -1.00228 -2.90965 1.34040 -0.56697 -0.90182 -3.00968 0.95293 2.09210 0.13024 -2.16685 2.15448 0.85764 -0.98324 -1.17853 -3.01941 -3.10778 -1.25884 -1.32749 0.52145 1.33470 -0.51668 3.13008 1.27870 -2.32792 -0.38490 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 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 0.00000 -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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00001 0.00013 0.00001 0.00001 -0.00004 0.00001 -0.00002 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00006 0.00002 0.00002 -0.00002 -0.00017 -0.00005 0.00022 0.00013 -0.00018 0.00014 0.00001 0.00004 -0.00008 0.00019 -0.00006 0.00003 -0.00006 -0.00007 -0.00022 -0.00003 0.00014 -0.00011 -0.00002 -0.00007 0.00014 0.00006 -0.00040 -0.00022 -0.00005 0.00016 0.00032 0.00019 0.00007 -0.00011 -0.00020 -0.00028 -0.00003 0.00011 0.00001 0.00032 0.00022 0.00008 -0.00003 -0.00019 -0.00005 -0.00020 -0.00006 -0.00009 0.00005 -0.00008 -0.00009 -0.00032 -0.00060 -0.00056 -0.00049 -0.00045 0.00053 0.00061 0.00062 0.00069 0.00017 0.00013 0.00004 -0.00001 -0.00024 -0.00021 -0.00018 -0.00016 0.00036 0.00022 -0.00001 0.00001 -0.00004 0.00007 0.00013 0.00000 -0.00001 0.00009 -0.00000 0.00003 0.00001 -0.00011 -0.00001 0.00002 -0.00022 -0.00000 -0.00002 0.00001 -0.00001 -0.00005 0.00032 0.00001 -0.00010 -0.00005 -0.00005 -0.00003 0.00015 -0.00006 -0.00001 0.00005 0.00010 0.00017 -0.00001 0.00031 0.00015 0.00003 -0.00010 0.00003 0.00004 0.00002 -0.00004 -0.00011 -0.00009 -0.00008 -0.00006 -0.00033 -0.00010 -0.00023 -0.00045 -0.00013 0.00035 -0.00002 0.00009 0.00013 0.00013 0.00011 0.00010 0.00013 0.00012 0.00012 -0.00001 0.00023 0.00011 0.00007 -0.00005 -0.00013 -0.00004 0.00019 0.00011 0.00000 0.00028 0.00017 0.00021 0.00011 0.00009 -0.00001 -0.00032 -0.00029 0.00002 0.00005 -0.00045 -0.00046 -0.00025 -0.00026 0.00012 0.00016 -0.00001 0.00001 -0.00013 0.00006 0.00026 0.00001 0.00000 0.00005 0.00001 0.00002 0.00001 -0.00010 0.00000 0.00003 -0.00023 0.00001 0.00004 0.00003 0.00001 -0.00007 0.00015 -0.00004 0.00012 0.00008 -0.00023 0.00011 0.00017 -0.00002 -0.00008 0.00023 0.00004 0.00020 -0.00007 0.00025 -0.00007 0.00000 0.00004 -0.00008 0.00002 -0.00005 0.00010 -0.00005 -0.00049 -0.00029 -0.00011 -0.00016 0.00022 -0.00005 -0.00038 -0.00024 0.00014 -0.00031 0.00005 0.00024 0.00014 0.00043 0.00032 0.00020 0.00010 -0.00007 -0.00006 0.00003 0.00004 -0.00001 0.00000 -0.00021 -0.00013 -0.00013 -0.00049 -0.00056 -0.00021 -0.00027 0.00075 0.00072 0.00071 0.00068 -0.00015 -0.00017 0.00006 0.00005 -0.00069 -0.00068 -0.00043 -0.00042 0.00048 0.00038 1.86924 1.82369 3.41722 3.41368 3.27767 1.82356 1.85163 3.50021 1.82352 1.86467 1.82371 3.31961 1.82357 1.86633 3.32605 1.85222 3.49460 1.85473 1.85468 1.85510 1.81526 1.83313 2.11571 2.13151 1.67556 1.82311 1.92829 1.83772 1.93041 1.82715 1.83855 1.77574 1.80001 1.75915 1.90746 1.83519 1.63329 1.91076 1.83585 1.63470 2.93391 3.01281 2.93449 3.07124 3.05848 2.98957 2.94563 3.14668 3.21158 3.15967 3.19417 3.29602 3.08162 3.08697 1.13008 -0.93948 -2.89637 0.78208 -1.17481 -3.09036 1.28547 -1.00225 -2.90961 1.34039 -0.56697 -0.90203 -3.00982 0.95280 2.09160 0.12968 -2.16706 2.15420 0.85839 -0.98252 -1.17782 -3.01873 -3.10793 -1.25900 -1.32743 0.52150 1.33401 -0.51736 3.12965 1.27828 -2.32744 -0.38452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001499 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.107348e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 4 5 5 6 7 7 8 9 9 12 13 14 15 17 2 3 16 18 7 15 13 15 17 8 11 9 10 12 13 14 17 16 18 0.9892 0.965 1.8084 1.8064 1.7343 0.965 0.9798 1.8522 0.965 0.9867 0.9651 1.7567 0.965 0.9876 1.7602 0.9801 1.8492 0.9815 0.9814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 2 3 3 16 2 2 8 8 8 10 5 5 12 4 4 5 6 6 14 1 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 18 3 16 18 16 18 18 8 11 11 10 12 12 12 14 14 5 16 16 14 18 18 17 106.2934 103.9981 105.0328 121.2148 122.1219 96.016 104.4497 110.4733 105.2944 110.609 104.6743 105.3386 101.7309 103.1367 100.778 109.2938 105.1485 93.5781 109.4833 105.1857 93.6642 168.0949 -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 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 13 7 9 13 1 1 13 7 9 13 2 5 8 12 14 16 2 5 8 12 14 7 15 9 13 17 15 7 15 9 13 17 5 2 4 1 4 9 5 2 4 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.6239 -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 = 0.0 168.1625 175.9861 175.2441 171.299 168.7591 180.2941 184.032 181.0495 183.0044 188.8653 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 3 16 16 18 18 2 2 3 3 18 18 2 3 16 2 2 11 11 8 8 10 10 12 12 14 14 5 5 12 12 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 17 7 7 7 7 7 7 15 15 15 15 15 15 18 18 18 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 18 8 11 8 11 8 11 4 5 4 5 4 5 17 17 17 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 1 176.856 64.7405 -53.8528 -165.9683 44.7983 -67.3172 -177.0604 73.6553 -57.4265 -166.7109 76.7992 -32.4852 -51.6705 -172.4422 54.5987 119.8684 7.462 -124.1511 123.4425 49.1394 -56.3357 -67.5246 -172.9996 -178.0628 -72.1261 -76.0596 29.8771 76.4728 -29.6036 179.3404 73.264 -133.3803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0148992346 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:-1.6025,.9421,-.0021;-1.5377,.2124,.6617;-2.4558,1.3612,.1476;.7833,2.8754,-.7232;1.482,.7288,-.6759;-.8382,-.3476,-2.9175;-1.269,-1.1731,1.6234;-.2834,-1.2105,1.6308;1.4373,-1.1857,1.5445;1.6749,-.4297,2.0902;-1.5286,-1.8774,1.0204;1.567,-.8692,.6196;1.6922,-.1828,-.9637;.873,-.4805,-1.4034;.8058,2.2677,.0225;-.1012,1.901,.0641;-.834,-.815,-2.0765;-1.2425,-.1907,-1.4505; 0.000000 0.988483 0.000000 0.962430 1.557832 0.000000 3.154336 3.794290 3.680077 0.000000 3.164441 3.342858 4.072433 2.258026 0.000000 3.278317 3.689708 3.864147 4.222802 3.401018 0.000000 2.688337 1.707862 3.163734 5.109713 4.058567 4.635396 0.000000 3.006645 2.130133 3.678765 4.834692 3.492608 4.662617 0.986392 0.000000 4.019855 3.403661 4.857399 4.697095 2.932058 5.078345 2.707513 1.723024 0.000000 4.123127 3.574052 4.903434 4.431003 3.005038 5.603530 3.072018 2.157673 0.962210 0.000000 3.000076 2.120460 3.479992 5.565503 4.328234 4.280729 0.962795 1.538816 3.090268 3.674619 0.000000 3.703094 3.288068 4.623949 4.054596 2.058864 4.309070 3.023776 2.136152 0.986117 1.538718 3.280265 0.000000 3.611767 3.637383 4.563425 3.199490 0.978749 3.201162 4.054920 3.419142 2.713211 3.063888 4.145118 1.730167 0.000000 3.180468 3.249090 4.108328 3.425320 1.537058 2.288696 3.772221 3.328214 3.083184 3.584865 3.687054 2.173802 0.976274 0.000000 2.749119 3.181956 3.387548 0.962221 1.820261 4.264505 4.325161 3.983863 3.826379 3.508076 4.860813 3.282740 2.786255 3.096811 0.000000 1.782692 2.296147 2.417201 1.533460 2.104341 3.806523 3.639472 3.488510 3.753161 3.562523 4.150793 3.281125 2.935099 2.962128 0.979138 0.000000 2.825107 3.008124 3.508944 4.250475 3.115973 0.962155 3.742568 3.768855 4.290471 4.879034 3.347003 3.610687 2.831965 1.865183 4.074062 3.535012 0.000000 1.873704 2.170503 2.536608 3.746244 2.978063 1.529807 3.227139 3.384454 4.140207 4.594021 3.005370 3.555165 2.974855 2.135796 3.522679 2.823527 0.973912 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:-.6827,1.355,-1.0724;.2942,1.3822,-.9238;-.8783,2.0757,-1.6796;-2.3181,-1.3067,-1.5085;-.8951,-1.5204,.2315;-2.0949,1.2004,1.8821;1.9256,1.3237,-.4218;2.0115,.3748,-.1664;2.0277,-1.291,.2737;1.9912,-1.7438,-.5745;1.8839,1.7926,.4181;1.1182,-1.3892,.6419;-.535,-1.495,1.1413;-.737,-.5891,1.4441;-1.3565,-1.2737,-1.5119;-1.1463,-.3181,-1.4771;-1.1482,1.2106,1.7103;-1.0768,1.405,.7587; 1.5140921 1.4149525 1.2422171 -19.12761 -19.12551 -19.12288 -19.12284 -19.12166 -19.11350 -1.02920 -1.01750 -1.01528 -1.01368 -1.00006 -0.99418 -0.54488 -0.53283 -0.53025 -0.52884 -0.52598 -0.52128 -0.43141 -0.42076 -0.40388 -0.40217 -0.39732 -0.37846 -0.33011 -0.32487 -0.32375 -0.32110 -0.31999 -0.31487 0.00861 0.05171 0.05390 0.06236 0.08800 0.10216 0.11810 0.12078 0.12423 0.15023 0.15351 0.15533 0.16217 0.17562 0.17859 0.18187 0.19258 0.20441 0.20903 0.22194 0.22869 0.24334 0.24677 0.25632 0.26661 0.26878 0.27860 0.28470 0.28956 0.29911 0.34528 0.38340 0.39941 0.43518 0.44063 0.47357 0.51041 0.51987 0.52715 0.53461 0.53666 0.55032 0.59177 0.59597 0.63053 0.64571 0.65633 0.66406 0.90922 0.92838 0.94130 0.96863 0.98539 0.99108 1.01741 1.01880 1.03221 1.04263 1.06203 1.07977 1.08060 1.08420 1.09431 1.09515 1.11274 1.12410 1.20297 1.21189 1.25084 1.26720 1.28611 1.29641 1.30805 1.33856 1.34517 1.36049 1.38326 1.40065 1.42777 1.44353 1.44844 1.47452 1.49470 1.53726 1.58214 1.60779 1.61545 1.63397 1.65281 1.65767 1.70723 1.72862 1.73147 1.75695 1.81452 1.84072 2.01689 2.02670 2.03256 2.03811 2.06970 2.25066 2.27989 2.32271 2.33288 2.33860 2.41540 2.45759 2.55188 2.60064 2.63002 2.63464 2.64201 2.68218 2.72138 2.73527 2.74474 2.78140 2.80975 2.83457 3.06549 3.07385 3.09401 3.10238 3.11467 3.12015 3.12331 3.14402 3.15051 3.17487 3.18239 3.19010 3.30072 3.31462 3.32614 3.33032 3.34963 3.37172 3.66998 3.68596 3.70421 3.72653 3.74753 3.78886 3.89688 3.90413 3.91126 3.93239 3.94734 3.95167 4.99583 5.00769 5.01497 5.03634 5.04206 5.05557 5.36063 5.38419 5.41025 5.41174 5.45495 5.49461 5.65238 5.66656 5.66997 5.67455 5.69020 5.76045 49.87004 49.88801 49.89338 49.91908 49.93661 49.97381 1-A. -5.0063 4.0489 -2.7953 7.0192 -36.3324 -42.1918 -45.5317 -3.3825 1.0495 1.9358 5.0195 -0.8398 -4.1797 -3.3825 1.0495 1.9358 -60.8047 24.9279 -9.8151 -3.9528 2.4524 -1.2380 -7.5964 14.6920 -18.3328 11.4942 -512.6215 -465.1432 -387.6960 2.2949 -1.1937 -17.2535 -4.0155 -1.6545 -27.7805 -159.5608 -118.1508 -153.7319 52.8084 13.5990 -20.7143 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:-1.7116,.8083,-.1739;-1.6043,.2187,.6131;-2.616,1.1432,-.1399;.584,3.029,-.7147;1.5025,.8646,-.5949;-.6787,-.2491,-3.0563;-1.1974,-.8103,1.9486;-.278,-1.1122,1.7556;1.3655,-1.5581,1.3239;1.984,-1.2816,2.0111;-1.7363,-1.6107,1.9344;1.5789,-.9975,.5394;1.7962,-.0169,-.9062;1.0413,-.3237,-1.4509;.5826,2.364,-.0154;-.2938,1.9267,-.0792;-.5992,-.7097,-2.2121;-1.0972,-.1585,-1.5707; 0.000000 0.989165 0.000000 0.965049 1.563777 0.000000 3.239516 3.801283 3.758601 0.000000 3.242100 3.395422 4.152976 2.354351 0.000000 3.239363 3.813216 3.767945 4.221841 3.472197 0.000000 2.718272 1.734333 3.192296 5.000684 4.069886 5.062904 0.000000 3.076712 2.199000 3.761150 4.898453 3.550005 4.905075 0.986730 0.000000 4.160700 3.532957 5.029141 5.080165 3.093531 5.007849 2.741790 1.756715 0.000000 4.774872 4.132959 5.627361 5.288796 3.410162 5.816751 3.216711 2.282685 0.964991 0.000000 3.208885 2.260554 3.558227 5.824876 4.797382 5.280182 0.965062 1.551564 3.161760 3.735681 0.000000 3.820625 3.408460 4.758344 4.333048 2.181665 4.311128 3.119085 2.222705 0.987605 1.552664 3.648740 0.000000 3.677199 3.731893 4.626083 3.283876 0.979840 3.286618 4.211913 3.547747 2.744808 3.185132 4.804975 1.760188 0.000000 3.238916 3.399054 4.152892 3.462938 1.535354 2.353972 4.099352 3.555778 3.054249 3.713709 4.564212 2.168917 0.980145 0.000000 2.776485 3.127261 3.425908 0.964983 1.852202 4.203126 4.135432 3.995117 4.217781 4.400171 4.997778 3.549697 2.816963 3.081386 0.000000 1.808386 2.261435 2.451623 1.545784 2.149609 3.707481 3.524168 3.549874 4.106780 4.455455 4.318475 3.527125 2.971433 2.954351 0.981460 0.000000 2.774146 3.139126 3.434347 4.197670 3.083948 0.964959 4.204657 4.000956 4.133206 4.983535 4.393025 3.521056 2.814835 1.849243 3.958507 3.404856 0.000000 1.806412 2.273430 2.459334 3.704031 2.959297 1.546137 3.580510 3.555932 4.050006 4.856399 3.847494 3.509718 2.972109 2.148236 3.406428 2.686657 0.981446 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:-.7276,1.743,-.0327;.2611,1.7174,-.0483;-.9747,2.6755,-.0591;-2.3156,-.1845,-2.0961;-.8407,-1.4193,-.7386;-2.2932,-.0975,2.1248;1.9739,1.4536,-.1154;2.0761,.476,-.0293;2.1333,-1.275,.1006;2.5604,-1.6593,-.6747;2.4033,1.8242,.6654;1.1895,-1.5608,.0476;-.5319,-1.9283,.0397;-.8385,-1.386,.7964;-1.3596,-.1397,-1.9731;-1.2156,.6065,-1.352;-1.3393,-.0604,1.9846;-1.2029,.6617,1.334; 1.5204411 1.3264579 1.1677729 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= 3.42D-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 -1.96962357e+00 1.59294120e+00 -1.09975841e+00 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 0.001124737 0.000175658 -0.001714733 -0.000048077 -0.000996655 0.000958368 -0.002257341 0.001457387 -0.000042626 0.000758824 0.002777136 -0.001966044 -0.000131924 0.001906263 0.000574687 -0.000140058 0.000877168 -0.003346134 -0.001523177 0.000923700 0.001662722 0.001772379 -0.000050048 0.000366938 -0.000454032 -0.003063992 0.001184372 0.001540484 0.002210772 0.002479684 -0.001599146 -0.002691953 -0.001237540 0.000793917 0.000537170 -0.001880616 0.002794734 -0.001385542 -0.000579399 -0.001903542 -0.000941125 -0.001504605 0.002279233 -0.000061078 0.001365883 -0.002972217 -0.001699465 0.000126622 0.001534197 -0.002816383 0.000209427 -0.001568990 0.002840986 0.003342995 0.003346134 0.001713703 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877826452195 -458.877827123816 -0.000000671621 -458.877827127069 -0.000000003253 -458.877827130974 -0.000000003905 -458.877827131214 -0.000000000241 -458.877827131217 -0.000000000003 -458.877827131 6 4.572917341275e+02 -1.672369882175e+03 4.626986251486e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6816.800S Fri Sep 30 02:46:00 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 -0.767266 0.426306 0.345152 0.315101 0.375418 0.317919 -0.734816 0.436233 -0.739579 0.307238 0.307200 0.415418 -0.751843 0.377421 -0.716179 0.404992 -0.703775 0.385060 -0.00000 -19.12978 -19.12376 -19.12317 -19.12317 -19.12213 -19.11334 -1.02680 -1.01511 -1.01305 -1.01021 -0.99985 -0.99281 -0.54521 -0.53211 -0.53163 -0.52831 -0.52734 -0.51797 -0.43141 -0.42281 -0.40086 -0.40027 -0.39223 -0.37411 -0.33142 -0.32379 -0.32366 -0.32037 -0.31986 -0.31560 0.00945 0.04881 0.05667 0.06084 0.08786 0.10283 0.11690 0.12192 0.12272 0.14510 0.14849 0.15736 0.16138 0.16707 0.17283 0.18176 0.19060 0.19936 0.21162 0.22040 0.23727 0.24091 0.24916 0.25847 0.27219 0.27458 0.27834 0.28375 0.28780 0.29179 0.33571 0.35390 0.36346 0.41832 0.44100 0.45915 0.49737 0.51242 0.51861 0.52373 0.54252 0.55637 0.58290 0.60134 0.62084 0.62711 0.63352 0.65099 0.90856 0.93958 0.95525 0.97846 0.99497 1.00076 1.00963 1.02473 1.03650 1.03874 1.04956 1.06770 1.07828 1.08549 1.08825 1.09494 1.09900 1.12202 1.21342 1.22734 1.24205 1.25531 1.29185 1.29683 1.30874 1.32266 1.33458 1.35124 1.37086 1.38650 1.39122 1.40717 1.42256 1.46012 1.48157 1.54808 1.57597 1.59803 1.60352 1.61840 1.65372 1.65985 1.69331 1.70961 1.73786 1.76215 1.81351 1.85132 2.01699 2.02543 2.02943 2.03438 2.05761 2.23120 2.28411 2.29752 2.30829 2.31201 2.37168 2.42593 2.56249 2.57304 2.57817 2.59288 2.60156 2.67498 2.69511 2.71467 2.75474 2.77023 2.77173 2.81947 3.06366 3.07571 3.08706 3.09306 3.09972 3.11709 3.12918 3.13644 3.15358 3.16219 3.17075 3.17698 3.29221 3.30807 3.31673 3.32745 3.33208 3.36834 3.67117 3.69170 3.70349 3.71301 3.73243 3.76570 3.89344 3.90269 3.90611 3.91289 3.93246 3.93681 4.98939 4.99312 5.00436 5.02776 5.03347 5.03431 5.35385 5.37379 5.39729 5.40545 5.44548 5.48920 5.64235 5.65253 5.65855 5.67521 5.68000 5.72480 49.86303 49.87736 49.88677 49.90927 49.92979 49.95516 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 -0.753917 0.428207 0.344415 0.319091 0.373134 0.319506 -0.739151 0.422747 -0.754266 0.319119 0.317218 0.421306 -0.741925 0.371776 -0.724150 0.400100 -0.725050 0.401842 -0.00000 -1.26563718e+00 1.97089798e+00 -3.44346066e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2169 5.0095 -0.0875 5.9541 -26.3342 -39.0966 -47.7022 -4.1932 -0.3414 6.4521 11.3768 -1.3856 -9.9912 -4.1932 -0.3414 6.4521 -32.6364 51.1552 0.4403 1.3963 3.7425 -1.4938 -6.7821 -0.6200 -0.0076 16.7452 -459.6654 -441.1473 -432.9992 -2.7094 -5.7087 -44.2120 23.5525 -2.1148 4.9675 -156.0500 -98.8332 -135.6028 44.3005 3.0924 3.0955 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8778271 4.289E-9 1.053E-5 1.5815661,-2.3254824,0.7439163,-0.3896377,4.2414188,-8.6205123 C01 [X(H12O6)] -1.9764148 1.1404182 -0.5298047 0.000016407 0.000015420 0.000001208 -0.000011893 0.000012498 -0.000005363 -0.000010139 0.000000511 0.000012371 0.000006953 0.000003746 -0.000001656 0.000001945 -0.000001051 -0.000023239 0.000000367 0.000008530 -0.000003870 -0.000003174 0.000006759 0.000009359 0.000006025 -0.000015015 -0.000001484 0.000002863 -0.000001451 -0.000003465 -0.000001486 -0.000009974 -0.000002905 0.000003208 -0.000013949 0.000004276 0.000013186 0.000005913 -0.000017301 -0.000005304 -0.000011334 0.000023290 -0.000012017 0.000006217 -0.000010893 0.000006086 0.000008276 0.000016432 -0.000008021 -0.000007353 0.000001238 -0.000011248 0.000011952 -0.000018183 0.000006243 -0.000019696 0.000020186 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:-1.7116,.8083,-.1739;-1.6043,.2187,.6131;-2.616,1.1432,-.1399;.584,3.029,-.7147;1.5025,.8646,-.5949;-.6787,-.2491,-3.0563;-1.1974,-.8103,1.9486;-.278,-1.1122,1.7556;1.3655,-1.5581,1.3239;1.984,-1.2816,2.0111;-1.7363,-1.6107,1.9344;1.5789,-.9975,.5394;1.7962,-.0169,-.9062;1.0413,-.3237,-1.4509;.5826,2.364,-.0154;-.2938,1.9267,-.0792;-.5992,-.7097,-2.2121;-1.0972,-.1585,-1.5707; Gaussian 16 GINC-CIBELES2-098 LAMSABHI Optimization 6Agua-solo CONF29 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:-1.7116,.8083,-.1739;-1.6043,.2187,.6131;-2.616,1.1432,-.1399;.584,3.029,-.7147;1.5025,.8646,-.5949;-.6787,-.2491,-3.0563;-1.1974,-.8103,1.9486;-.278,-1.1122,1.7556;1.3655,-1.5581,1.3239;1.984,-1.2816,2.0111;-1.7363,-1.6107,1.9344;1.5789,-.9975,.5394;1.7962,-.0169,-.9062;1.0413,-.3237,-1.4509;.5826,2.364,-.0154;-.2938,1.9267,-.0792;-.5992,-.7097,-2.2121;-1.0972,-.1585,-1.5707; Optimization 6Agua-solo CONF29 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/CONF29/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 4 5 5 6 7 7 8 9 9 12 13 14 15 17 2 3 16 18 7 15 13 15 17 8 11 9 10 12 13 14 17 16 18 0.9892 0.965 1.8084 1.8064 1.7343 0.965 0.9798 1.8522 0.965 0.9867 0.9651 1.7567 0.965 0.9876 1.7602 0.9801 1.8492 0.9815 0.9814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 2 3 3 16 2 2 8 8 8 10 5 5 12 4 4 5 6 6 14 1 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 18 3 16 18 16 18 18 8 11 11 10 12 12 12 14 14 5 16 16 14 18 18 17 106.2934 103.9981 105.0328 121.2148 122.1219 96.016 104.4497 110.4733 105.2944 110.609 104.6743 105.3386 101.7309 103.1367 100.778 109.2938 105.1485 93.5781 109.4833 105.1857 93.6642 168.0949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 13 7 9 13 1 1 13 7 9 13 1 2 5 8 12 14 16 2 5 8 12 14 16 7 15 9 13 17 15 7 15 9 13 17 15 5 2 4 1 4 9 5 2 4 1 4 9 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.6239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.1625 175.9861 175.2441 171.299 168.7591 180.2941 184.032 181.0495 183.0044 188.8653 176.5609 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 3 3 16 16 18 18 2 2 3 3 18 18 2 3 16 2 2 11 11 8 8 10 10 12 12 14 14 5 5 12 12 6 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 17 17 7 7 7 7 7 7 15 15 15 15 15 15 18 18 18 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 18 18 8 11 8 11 8 11 4 5 4 5 4 5 17 17 17 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 1 1 176.856 64.7405 -53.8528 -165.9683 44.7983 -67.3172 -177.0604 73.6553 -57.4265 -166.7109 76.7992 -32.4852 -51.6705 -172.4422 54.5987 119.8684 7.462 -124.1511 123.4425 49.1394 -56.3357 -67.5246 -172.9996 -178.0628 -72.1261 -76.0596 29.8771 76.4728 -29.6036 179.3404 73.264 -133.3803 -22.0533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00042 0.00092 0.00163 0.00170 0.00239 0.00281 0.00368 0.00425 0.00524 0.00596 0.00660 0.00734 0.00871 0.01010 0.01058 0.01115 0.01184 0.01272 0.01288 0.01401 0.01448 0.01613 0.01660 0.01789 0.01851 0.01925 0.01976 0.02031 0.02090 0.04916 0.05556 0.05744 0.06007 0.06429 0.06506 0.41986 0.43065 0.43631 0.43860 0.44894 0.45485 0.46700 0.52633 0.52680 0.52690 0.52702 0.52710 Angle between quadratic step and forces= 78.54 degrees. 1 2 3 0.00135037 0.00000943 0.00000000 0.00000794 0.00000190 0.00000190 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 1.86925 1.82368 3.41736 3.41362 3.27741 1.82355 1.85163 3.50016 1.82351 1.86465 1.82370 3.31971 1.82357 1.86630 3.32627 1.85221 3.49456 1.85469 1.85466 1.85517 1.81511 1.83317 2.11560 2.13143 1.67580 1.82299 1.92812 1.83773 1.93049 1.82691 1.83850 1.77554 1.80007 1.75891 1.90754 1.83519 1.63325 1.91084 1.83584 1.63475 2.93381 3.01286 2.93499 3.07154 3.05859 2.98973 2.94540 3.14673 3.21196 3.15991 3.19403 3.29632 3.08157 3.08672 1.12994 -0.93991 -2.89669 0.78188 -1.17491 -3.09029 1.28553 -1.00228 -2.90965 1.34040 -0.56697 -0.90182 -3.00968 0.95293 2.09210 0.13024 -2.16685 2.15448 0.85764 -0.98324 -1.17853 -3.01941 -3.10778 -1.25884 -1.32749 0.52145 1.33470 -0.51668 3.13008 1.27870 -2.32792 -0.38490 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 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 0.00000 -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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00002 -0.00055 -0.00015 0.00044 -0.00029 0.00005 -0.00104 -0.00112 -0.00009 -0.00017 -0.00007 -0.00015 -0.00053 0.00028 0.00029 0.00110 -0.00102 -0.00021 -0.00970 -0.00920 -0.00886 0.00024 0.00001 0.00106 0.00083 0.00053 0.00015 0.00036 -0.00002 0.00016 -0.00005 0.00135 0.00115 -0.00446 -0.00370 -0.00357 -0.00281 0.01279 0.01049 -0.00009 0.00003 0.00019 0.00045 0.00106 0.00001 -0.00003 0.00071 0.00002 0.00001 0.00002 0.00016 -0.00001 0.00006 -0.00075 0.00001 0.00036 0.00001 -0.00001 -0.00013 0.00078 0.00042 0.00042 -0.00102 -0.00019 -0.00033 0.00086 -0.00005 -0.00014 0.00040 0.00012 0.00070 -0.00005 0.00113 -0.00064 0.00003 -0.00038 -0.00186 -0.00010 -0.00104 0.00177 -0.00037 -0.00060 -0.00029 -0.00011 -0.00045 0.00004 -0.00002 -0.00055 -0.00015 0.00045 -0.00029 0.00005 -0.00104 -0.00112 -0.00009 -0.00017 -0.00007 -0.00015 -0.00053 0.00028 0.00029 0.00110 -0.00102 -0.00022 -0.00970 -0.00920 -0.00886 0.00024 0.00001 0.00106 0.00083 0.00053 0.00015 0.00036 -0.00002 0.00016 -0.00005 0.00135 0.00115 -0.00446 -0.00369 -0.00357 -0.00280 0.01279 0.01049 1.86916 1.82370 3.41754 3.41408 3.27848 1.82357 1.85160 3.50086 1.82353 1.86466 1.82372 3.31988 1.82356 1.86636 3.32552 1.85222 3.49492 1.85470 1.85465 1.85504 1.81588 1.83359 2.11602 2.13041 1.67561 1.82267 1.92898 1.83768 1.93035 1.82732 1.83863 1.77624 1.80003 1.76004 1.90690 1.83521 1.63286 1.90898 1.83574 1.63371 2.93557 3.01248 2.93439 3.07125 3.05847 2.98929 2.94544 3.14671 3.21141 3.15976 3.19447 3.29604 3.08162 3.08568 1.12882 -0.94000 -2.89686 0.78181 -1.17506 -3.09082 1.28581 -1.00199 -2.90856 1.33937 -0.56719 -0.91152 -3.01888 0.94406 2.09234 0.13024 -2.16578 2.15531 0.85817 -0.98309 -1.17816 -3.01943 -3.10763 -1.25889 -1.32614 0.52260 1.33024 -0.52037 3.12651 1.27590 -2.31513 -0.37441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.008790 0.001359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.193555e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.5078031539 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) -0.0140544933 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.989165 0.000000 0.965049 1.563777 0.000000 3.239516 3.801283 3.758601 0.000000 3.242100 3.395422 4.152976 2.354351 0.000000 3.239363 3.813216 3.767945 4.221841 3.472197 0.000000 2.718272 1.734333 3.192296 5.000684 4.069886 5.062904 0.000000 3.076712 2.199000 3.761150 4.898453 3.550005 4.905075 0.986730 0.000000 4.160700 3.532957 5.029141 5.080165 3.093531 5.007849 2.741790 1.756715 0.000000 4.774872 4.132959 5.627361 5.288796 3.410162 5.816751 3.216711 2.282685 0.964991 0.000000 3.208885 2.260554 3.558227 5.824876 4.797382 5.280182 0.965062 1.551564 3.161760 3.735681 0.000000 3.820625 3.408460 4.758344 4.333048 2.181665 4.311128 3.119085 2.222705 0.987605 1.552664 3.648740 0.000000 3.677199 3.731893 4.626083 3.283876 0.979840 3.286618 4.211913 3.547747 2.744808 3.185132 4.804975 1.760188 0.000000 3.238916 3.399054 4.152892 3.462938 1.535354 2.353972 4.099352 3.555778 3.054249 3.713709 4.564212 2.168917 0.980145 0.000000 2.776485 3.127261 3.425908 0.964983 1.852202 4.203126 4.135432 3.995117 4.217781 4.400171 4.997778 3.549697 2.816963 3.081386 0.000000 1.808386 2.261435 2.451623 1.545784 2.149609 3.707481 3.524168 3.549874 4.106780 4.455455 4.318475 3.527125 2.971433 2.954351 0.981460 0.000000 2.774146 3.139126 3.434347 4.197670 3.083948 0.964959 4.204657 4.000956 4.133206 4.983535 4.393025 3.521056 2.814835 1.849243 3.958507 3.404856 0.000000 1.806412 2.273430 2.459334 3.704031 2.959297 1.546137 3.580510 3.555932 4.050006 4.856399 3.847494 3.509718 2.972109 2.148236 3.406428 2.686657 0.981446 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:-.7276,1.743,-.0327;.2611,1.7174,-.0483;-.9747,2.6755,-.0591;-2.3156,-.1845,-2.0961;-.8407,-1.4193,-.7386;-2.2932,-.0975,2.1248;1.9739,1.4536,-.1154;2.0761,.476,-.0293;2.1333,-1.275,.1006;2.5604,-1.6593,-.6747;2.4033,1.8242,.6654;1.1895,-1.5608,.0476;-.5319,-1.9283,.0397;-.8385,-1.386,.7964;-1.3596,-.1397,-1.9731;-1.2156,.6065,-1.352;-1.3393,-.0604,1.9846;-1.2029,.6617,1.334; 1.5204411 1.3264579 1.1677729 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= 3.42D-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 -458.877827131219 -458.877827131 1 4.572917352388e+02 -1.672369892437e+03 4.626986342986e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5470 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929633. 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= 2.49D+01 1.60D+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= 9.34D-01 1.73D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.00D-02 1.71D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.73D-05 9.09D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.78D-08 2.57D-05. 29 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.67D-11 9.18D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 3.09D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 302 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.390 0.057 65.166 -0.206 0.376 62.572 61.046 -0.073 60.394 -0.132 0.817 58.098 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1426.900S Fri Sep 30 02:49:05 2022 -19.12978 -19.12376 -19.12317 -19.12317 -19.12213 -19.11334 -1.02680 -1.01511 -1.01305 -1.01021 -0.99985 -0.99281 -0.54521 -0.53211 -0.53163 -0.52831 -0.52734 -0.51797 -0.43141 -0.42281 -0.40086 -0.40027 -0.39223 -0.37411 -0.33142 -0.32379 -0.32366 -0.32037 -0.31986 -0.31560 0.00945 0.04881 0.05667 0.06084 0.08786 0.10283 0.11690 0.12192 0.12272 0.14510 0.14849 0.15736 0.16138 0.16707 0.17283 0.18176 0.19060 0.19936 0.21162 0.22040 0.23727 0.24091 0.24916 0.25847 0.27219 0.27458 0.27834 0.28375 0.28780 0.29179 0.33571 0.35390 0.36346 0.41832 0.44100 0.45915 0.49737 0.51242 0.51861 0.52373 0.54252 0.55637 0.58290 0.60134 0.62084 0.62711 0.63352 0.65099 0.90856 0.93958 0.95525 0.97846 0.99497 1.00076 1.00963 1.02473 1.03650 1.03874 1.04956 1.06770 1.07828 1.08549 1.08825 1.09494 1.09900 1.12202 1.21342 1.22734 1.24205 1.25531 1.29185 1.29683 1.30874 1.32266 1.33458 1.35124 1.37086 1.38650 1.39122 1.40717 1.42256 1.46012 1.48157 1.54808 1.57597 1.59803 1.60352 1.61840 1.65372 1.65985 1.69331 1.70961 1.73786 1.76215 1.81351 1.85132 2.01699 2.02543 2.02943 2.03438 2.05761 2.23120 2.28411 2.29752 2.30829 2.31201 2.37168 2.42593 2.56249 2.57304 2.57817 2.59288 2.60156 2.67498 2.69511 2.71467 2.75474 2.77023 2.77173 2.81947 3.06366 3.07571 3.08706 3.09306 3.09972 3.11709 3.12918 3.13644 3.15358 3.16219 3.17075 3.17698 3.29221 3.30807 3.31673 3.32745 3.33208 3.36834 3.67117 3.69170 3.70349 3.71301 3.73243 3.76570 3.89344 3.90269 3.90611 3.91289 3.93246 3.93681 4.98939 4.99312 5.00436 5.02776 5.03347 5.03431 5.35385 5.37379 5.39729 5.40545 5.44548 5.48920 5.64235 5.65253 5.65855 5.67521 5.68000 5.72480 49.86303 49.87736 49.88677 49.90927 49.92979 49.95516 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 -0.753917 0.428207 0.344415 0.319091 0.373134 0.319506 -0.739151 0.422747 -0.754266 0.319119 0.317218 0.421306 -0.741925 0.371776 -0.724150 0.400100 -0.725050 0.401842 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.018704 0.000814 -0.013842 0.002984 -0.004958 -0.003702 -0.00000 -1.26563720e+00 1.97089803e+00 -3.44345866e-02 6.53899847e+01 5.73569179e-02 6.51662179e+01 -2.06408665e-01 3.75983157e-01 6.25716326e+01 -11.6069 -3.9939 -0.0011 -0.0009 -0.0005 12.1536 37.1234 46.9873 47.5398 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 37.0260 46.9264 47.4781 61.9814 87.6786 181.1882 190.1905 193.9154 196.2406 220.5141 239.7271 245.1250 249.7773 260.2236 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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:-1.7116,.8083,-.1739;-1.6043,.2187,.6131;-2.616,1.1432,-.1399;.584,3.029,-.7147;1.5025,.8646,-.5949;-.6787,-.2491,-3.0563;-1.1974,-.8103,1.9486;-.278,-1.1122,1.7556;1.3655,-1.5581,1.3239;1.984,-1.2816,2.0111;-1.7363,-1.6107,1.9344;1.5789,-.9975,.5394;1.7962,-.0169,-.9062;1.0413,-.3237,-1.4509;.5826,2.364,-.0154;-.2938,1.9267,-.0792;-.5992,-.7097,-2.2121;-1.0972,-.1585,-1.5707; 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 CONF29 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 30 293.5078031539 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) -0.0140544933 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989165 0.000000 0.965049 1.563777 0.000000 3.239516 3.801283 3.758601 0.000000 3.242100 3.395422 4.152976 2.354351 0.000000 3.239363 3.813216 3.767945 4.221841 3.472197 0.000000 2.718272 1.734333 3.192296 5.000684 4.069886 5.062904 0.000000 3.076712 2.199000 3.761150 4.898453 3.550005 4.905075 0.986730 0.000000 4.160700 3.532957 5.029141 5.080165 3.093531 5.007849 2.741790 1.756715 0.000000 4.774872 4.132959 5.627361 5.288796 3.410162 5.816751 3.216711 2.282685 0.964991 0.000000 3.208885 2.260554 3.558227 5.824876 4.797382 5.280182 0.965062 1.551564 3.161760 3.735681 0.000000 3.820625 3.408460 4.758344 4.333048 2.181665 4.311128 3.119085 2.222705 0.987605 1.552664 3.648740 0.000000 3.677199 3.731893 4.626083 3.283876 0.979840 3.286618 4.211913 3.547747 2.744808 3.185132 4.804975 1.760188 0.000000 3.238916 3.399054 4.152892 3.462938 1.535354 2.353972 4.099352 3.555778 3.054249 3.713709 4.564212 2.168917 0.980145 0.000000 2.776485 3.127261 3.425908 0.964983 1.852202 4.203126 4.135432 3.995117 4.217781 4.400171 4.997778 3.549697 2.816963 3.081386 0.000000 1.808386 2.261435 2.451623 1.545784 2.149609 3.707481 3.524168 3.549874 4.106780 4.455455 4.318475 3.527125 2.971433 2.954351 0.981460 0.000000 2.774146 3.139126 3.434347 4.197670 3.083948 0.964959 4.204657 4.000956 4.133206 4.983535 4.393025 3.521056 2.814835 1.849243 3.958507 3.404856 0.000000 1.806412 2.273430 2.459334 3.704031 2.959297 1.546137 3.580510 3.555932 4.050006 4.856399 3.847494 3.509718 2.972109 2.148236 3.406428 2.686657 0.981446 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:-.7276,1.743,-.0327;.2611,1.7174,-.0483;-.9747,2.6755,-.0591;-2.3156,-.1845,-2.0961;-.8407,-1.4193,-.7386;-2.2932,-.0975,2.1248;1.9739,1.4536,-.1154;2.0761,.476,-.0293;2.1333,-1.275,.1006;2.5604,-1.6593,-.6747;2.4033,1.8242,.6654;1.1895,-1.5608,.0476;-.5319,-1.9283,.0397;-.8385,-1.386,.7964;-1.3596,-.1397,-1.9731;-1.2156,.6065,-1.352;-1.3393,-.0604,1.9846;-1.2029,.6617,1.334; 1.5204411 1.3264579 1.1677729 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= 3.42D-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 -458.877827131214 -458.877827131 1 4.572917336173e+02 -1.672369891806e+03 4.626986352894e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT46.100S Fri Sep 30 02:49:11 2022 -19.12978 -19.12376 -19.12317 -19.12317 -19.12213 -19.11334 -1.02680 -1.01511 -1.01305 -1.01021 -0.99985 -0.99281 -0.54521 -0.53211 -0.53163 -0.52831 -0.52734 -0.51797 -0.43141 -0.42281 -0.40086 -0.40027 -0.39223 -0.37411 -0.33142 -0.32379 -0.32366 -0.32037 -0.31986 -0.31560 0.00945 0.04881 0.05667 0.06084 0.08786 0.10283 0.11690 0.12192 0.12272 0.14510 0.14849 0.15736 0.16138 0.16707 0.17283 0.18176 0.19060 0.19936 0.21162 0.22040 0.23727 0.24091 0.24916 0.25847 0.27219 0.27458 0.27834 0.28375 0.28780 0.29179 0.33571 0.35390 0.36346 0.41832 0.44100 0.45915 0.49737 0.51242 0.51861 0.52373 0.54252 0.55637 0.58290 0.60134 0.62084 0.62711 0.63352 0.65099 0.90856 0.93958 0.95525 0.97846 0.99497 1.00076 1.00963 1.02473 1.03650 1.03874 1.04956 1.06770 1.07828 1.08549 1.08825 1.09494 1.09900 1.12202 1.21342 1.22734 1.24205 1.25531 1.29185 1.29683 1.30874 1.32266 1.33458 1.35124 1.37086 1.38650 1.39122 1.40717 1.42256 1.46012 1.48157 1.54808 1.57597 1.59803 1.60352 1.61840 1.65372 1.65985 1.69331 1.70961 1.73786 1.76215 1.81351 1.85132 2.01699 2.02543 2.02943 2.03438 2.05761 2.23120 2.28411 2.29752 2.30829 2.31201 2.37168 2.42593 2.56249 2.57304 2.57817 2.59288 2.60156 2.67498 2.69511 2.71467 2.75474 2.77023 2.77173 2.81947 3.06366 3.07571 3.08706 3.09306 3.09972 3.11709 3.12918 3.13644 3.15358 3.16219 3.17075 3.17698 3.29221 3.30807 3.31673 3.32745 3.33208 3.36834 3.67117 3.69170 3.70349 3.71301 3.73243 3.76570 3.89344 3.90269 3.90611 3.91289 3.93246 3.93681 4.98939 4.99312 5.00436 5.02776 5.03347 5.03431 5.35385 5.37379 5.39729 5.40545 5.44548 5.48920 5.64235 5.65253 5.65855 5.67521 5.68000 5.72480 49.86303 49.87736 49.88677 49.90927 49.92979 49.95516 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 -0.753917 0.428207 0.344415 0.319091 0.373133 0.319506 -0.739151 0.422747 -0.754266 0.319119 0.317218 0.421306 -0.741925 0.371776 -0.724150 0.400100 -0.725050 0.401842 -0.00000 -3.2169 5.0095 -0.0875 5.9541 -26.3342 -39.0966 -47.7022 -4.1932 -0.3414 6.4521 11.3768 -1.3856 -9.9912 -4.1932 -0.3414 6.4521 -32.6364 51.1552 0.4403 1.3963 3.7425 -1.4938 -6.7821 -0.6200 -0.0076 16.7452 -459.6654 -441.1473 -432.9992 -2.7094 -5.7087 -44.2120 23.5525 -2.1148 4.9675 -156.0500 -98.8332 -135.6028 44.3005 3.0924 3.0955 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-098 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8778271 RMSD=8.111e-10 Dipole=-1.9764147,1.1404182,-0.5298046 Quadrupole=1.5815663,-2.3254823,0.743916,-0.3896376,4.2414188,-8.6205118 PG=C01 [X(H12O6)] 0 -1.7116282782 0.8082589724 -0.1738687 0 -1.6043020408 0.2187392305 0.6131473163 0 -2.6160339751 1.1432459985 -0.1399031547 0 0.5840434327 3.0290472555 -0.7146570126 0 1.5025190096 0.8645523889 -0.5949408126 0 -0.678673505 -0.2490793314 -3.0563173481 0 -1.1973585996 -0.810303983 1.9485789435 0 -0.2779792687 -1.1121755688 1.7555712776 0 1.3654682556 -1.5580650369 1.3239325707 0 1.9840239365 -1.2816110949 2.0110793104 0 -1.7363438745 -1.6107034347 1.934437156 0 1.5789298696 -0.9974809682 0.5393675133 0 1.7961638174 -0.0169218214 -0.9061682124 0 1.0412764765 -0.3236884825 -1.4508919016 0 0.5825606362 2.3640407053 -0.0154023582 0 -0.2937650925 1.9267249404 -0.0792155944 0 -0.5992375447 -0.7096609382 -2.2121014818 0 -1.0972460786 -0.1584824169 -1.570675963 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:-1.7116,.8083,-.1739;-1.6043,.2187,.6131;-2.616,1.1432,-.1399;.584,3.029,-.7147;1.5025,.8646,-.5949;-.6787,-.2491,-3.0563;-1.1974,-.8103,1.9486;-.278,-1.1122,1.7556;1.3655,-1.5581,1.3239;1.984,-1.2816,2.0111;-1.7363,-1.6107,1.9344;1.5789,-.9975,.5394;1.7962,-.0169,-.9062;1.0413,-.3237,-1.4509;.5826,2.364,-.0154;-.2938,1.9267,-.0792;-.5992,-.7097,-2.2121;-1.0972,-.1585,-1.5707; 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 CONF29 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 30 293.5078031539 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) -0.0140544933 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989165 0.000000 0.965049 1.563777 0.000000 3.239516 3.801283 3.758601 0.000000 3.242100 3.395422 4.152976 2.354351 0.000000 3.239363 3.813216 3.767945 4.221841 3.472197 0.000000 2.718272 1.734333 3.192296 5.000684 4.069886 5.062904 0.000000 3.076712 2.199000 3.761150 4.898453 3.550005 4.905075 0.986730 0.000000 4.160700 3.532957 5.029141 5.080165 3.093531 5.007849 2.741790 1.756715 0.000000 4.774872 4.132959 5.627361 5.288796 3.410162 5.816751 3.216711 2.282685 0.964991 0.000000 3.208885 2.260554 3.558227 5.824876 4.797382 5.280182 0.965062 1.551564 3.161760 3.735681 0.000000 3.820625 3.408460 4.758344 4.333048 2.181665 4.311128 3.119085 2.222705 0.987605 1.552664 3.648740 0.000000 3.677199 3.731893 4.626083 3.283876 0.979840 3.286618 4.211913 3.547747 2.744808 3.185132 4.804975 1.760188 0.000000 3.238916 3.399054 4.152892 3.462938 1.535354 2.353972 4.099352 3.555778 3.054249 3.713709 4.564212 2.168917 0.980145 0.000000 2.776485 3.127261 3.425908 0.964983 1.852202 4.203126 4.135432 3.995117 4.217781 4.400171 4.997778 3.549697 2.816963 3.081386 0.000000 1.808386 2.261435 2.451623 1.545784 2.149609 3.707481 3.524168 3.549874 4.106780 4.455455 4.318475 3.527125 2.971433 2.954351 0.981460 0.000000 2.774146 3.139126 3.434347 4.197670 3.083948 0.964959 4.204657 4.000956 4.133206 4.983535 4.393025 3.521056 2.814835 1.849243 3.958507 3.404856 0.000000 1.806412 2.273430 2.459334 3.704031 2.959297 1.546137 3.580510 3.555932 4.050006 4.856399 3.847494 3.509718 2.972109 2.148236 3.406428 2.686657 0.981446 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:-.7276,1.743,-.0327;.2611,1.7174,-.0483;-.9747,2.6755,-.0591;-2.3156,-.1845,-2.0961;-.8407,-1.4193,-.7386;-2.2932,-.0975,2.1248;1.9739,1.4536,-.1154;2.0761,.476,-.0293;2.1333,-1.275,.1006;2.5604,-1.6593,-.6747;2.4033,1.8242,.6654;1.1895,-1.5608,.0476;-.5319,-1.9283,.0397;-.8385,-1.386,.7964;-1.3596,-.1397,-1.9731;-1.2156,.6065,-1.352;-1.3393,-.0604,1.9846;-1.2029,.6617,1.334; 1.5204411 1.3264579 1.1677729 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= 3.42D-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 -458.877827131214 -458.877827131 1 4.572917336173e+02 -1.672369891806e+03 4.626986352894e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.9323 156.30 0.0602 0.000 29 31 -0.12146 30 31 0.68191 30 33 0.10470 -458.586320103 2 Singlet-A 7.9714 155.54 0.0203 0.000 28 31 0.66402 28 32 0.10337 29 31 -0.11640 29 34 -0.10093 3 Singlet-A 8.0117 154.75 0.0124 0.000 26 32 0.10516 28 31 0.12483 29 31 0.66213 30 31 0.11226 4 Singlet-A 8.0845 153.36 0.0683 0.000 27 31 0.67941 5 Singlet-A 8.1351 152.41 0.1199 0.000 26 31 0.66950 26 32 -0.10944 29 32 0.10088 6 Singlet-A 8.2884 149.59 0.1869 0.000 25 31 0.67589 7 Singlet-A 9.0509 136.99 0.0246 0.000 26 31 -0.15674 26 32 -0.21270 26 33 0.13833 29 32 0.22708 30 32 0.53126 30 33 -0.17223 8 Singlet-A 9.1063 136.15 0.0152 0.000 26 34 -0.10559 28 31 -0.13022 28 32 0.44678 28 34 0.14298 29 32 -0.31151 29 34 -0.30005 9 Singlet-A 9.1154 136.02 0.0170 0.000 26 32 0.19260 27 32 -0.11513 28 31 -0.10773 28 32 0.28874 28 33 0.13840 28 34 -0.27763 29 31 -0.11356 29 32 0.37995 29 33 0.13523 29 34 -0.12700 30 32 -0.12138 10 Singlet-A 9.1760 135.12 0.0205 0.000 26 32 0.46989 27 32 0.26153 27 33 0.10295 29 32 -0.15629 30 32 0.28457 11 Singlet-A 9.2013 134.75 0.0280 0.000 26 32 -0.15038 26 33 0.13454 27 31 0.12594 27 32 0.50661 27 33 0.16327 27 35 -0.10979 28 32 0.12963 29 32 0.11761 30 32 -0.25449 12 Singlet-A 9.2830 133.56 0.0242 0.000 30 31 -0.10168 30 32 0.15948 30 33 0.65802 13 Singlet-A 9.3574 132.50 0.0238 0.000 25 32 -0.14853 25 33 0.15642 25 35 0.11722 27 33 0.31753 28 32 -0.23969 28 33 0.41886 29 33 -0.10474 29 34 -0.19838 14 Singlet-A 9.3885 132.06 0.0014 0.000 30 34 0.68962 15 Singlet-A 9.3924 132.00 0.0422 0.000 24 31 0.21078 26 32 -0.15834 26 33 0.16727 27 33 -0.21715 28 32 -0.18665 28 33 0.16455 28 34 -0.22679 29 32 -0.18573 29 33 0.41925 16 Singlet-A 9.4380 131.37 0.0055 0.000 24 31 0.23397 25 32 0.24076 25 33 0.18524 26 32 0.11806 26 33 0.33453 27 32 -0.20561 28 32 0.14877 29 32 -0.12585 29 33 -0.13954 29 34 0.25422 17 Singlet-A 9.4516 131.18 0.0071 0.000 24 31 0.34307 25 32 -0.14002 26 32 0.23775 26 33 0.16903 27 33 -0.23026 27 34 -0.10329 28 32 -0.13189 28 34 0.19766 29 32 0.19736 29 33 -0.17239 29 34 -0.21464 18 Singlet-A 9.4760 130.84 0.0194 0.000 24 31 -0.18757 25 32 0.36169 25 33 0.17402 27 32 0.22236 27 33 -0.35152 28 33 0.28355 29 33 -0.12322 19 Singlet-A 9.5120 130.35 0.0256 0.000 24 31 0.26093 25 32 0.12777 25 33 0.20065 26 33 -0.24426 27 33 0.11140 28 34 0.31133 29 32 0.20164 29 33 0.31908 20 Singlet-A 9.5342 130.04 0.0133 0.000 25 32 0.42641 25 33 -0.38350 25 35 -0.11852 27 33 0.21610 28 32 -0.13609 29 34 -0.19887 PT1360.200S Fri Sep 30 02:52:10 2022 -19.12978 -19.12376 -19.12317 -19.12317 -19.12213 -19.11334 -1.02680 -1.01511 -1.01305 -1.01021 -0.99985 -0.99281 -0.54521 -0.53211 -0.53163 -0.52831 -0.52734 -0.51797 -0.43141 -0.42281 -0.40086 -0.40027 -0.39223 -0.37411 -0.33142 -0.32379 -0.32366 -0.32037 -0.31986 -0.31560 0.00945 0.04881 0.05667 0.06084 0.08786 0.10283 0.11690 0.12192 0.12272 0.14510 0.14849 0.15736 0.16138 0.16707 0.17283 0.18176 0.19060 0.19936 0.21162 0.22040 0.23727 0.24091 0.24916 0.25847 0.27219 0.27458 0.27834 0.28375 0.28780 0.29179 0.33571 0.35390 0.36346 0.41832 0.44100 0.45915 0.49737 0.51242 0.51861 0.52373 0.54252 0.55637 0.58290 0.60134 0.62084 0.62711 0.63352 0.65099 0.90856 0.93958 0.95525 0.97846 0.99497 1.00076 1.00963 1.02473 1.03650 1.03874 1.04956 1.06770 1.07828 1.08549 1.08825 1.09494 1.09900 1.12202 1.21342 1.22734 1.24205 1.25531 1.29185 1.29683 1.30874 1.32266 1.33458 1.35124 1.37086 1.38650 1.39122 1.40717 1.42256 1.46012 1.48157 1.54808 1.57597 1.59803 1.60352 1.61840 1.65372 1.65985 1.69331 1.70961 1.73786 1.76215 1.81351 1.85132 2.01699 2.02543 2.02943 2.03438 2.05761 2.23120 2.28411 2.29752 2.30829 2.31201 2.37168 2.42593 2.56249 2.57304 2.57817 2.59288 2.60156 2.67498 2.69511 2.71467 2.75474 2.77023 2.77173 2.81947 3.06366 3.07571 3.08706 3.09306 3.09972 3.11709 3.12918 3.13644 3.15358 3.16219 3.17075 3.17698 3.29221 3.30807 3.31673 3.32745 3.33208 3.36834 3.67117 3.69170 3.70349 3.71301 3.73243 3.76570 3.89344 3.90269 3.90611 3.91289 3.93246 3.93681 4.98939 4.99312 5.00436 5.02776 5.03347 5.03431 5.35385 5.37379 5.39729 5.40545 5.44548 5.48920 5.64235 5.65253 5.65855 5.67521 5.68000 5.72480 49.86303 49.87736 49.88677 49.90927 49.92979 49.95516 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 -0.753917 0.428207 0.344415 0.319091 0.373133 0.319506 -0.739151 0.422747 -0.754266 0.319119 0.317218 0.421306 -0.741925 0.371776 -0.724150 0.400100 -0.725050 0.401842 -0.00000 -3.2169 5.0095 -0.0875 5.9541 -26.3342 -39.0966 -47.7022 -4.1932 -0.3414 6.4521 11.3768 -1.3856 -9.9912 -4.1932 -0.3414 6.4521 -32.6364 51.1552 0.4403 1.3963 3.7425 -1.4938 -6.7821 -0.6200 -0.0076 16.7452 -459.6654 -441.1473 -432.9992 -2.7094 -5.7087 -44.2120 23.5525 -2.1148 4.9675 -156.0500 -98.8332 -135.6028 44.3005 3.0924 3.0955 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-098 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8778271 RMSD=8.111e-10 PG=C01 [X(H12O6)] 0 -1.7116282782 0.8082589724 -0.1738687 0 -1.6043020408 0.2187392305 0.6131473163 0 -2.6160339751 1.1432459985 -0.1399031547 0 0.5840434327 3.0290472555 -0.7146570126 0 1.5025190096 0.8645523889 -0.5949408126 0 -0.678673505 -0.2490793314 -3.0563173481 0 -1.1973585996 -0.810303983 1.9485789435 0 -0.2779792687 -1.1121755688 1.7555712776 0 1.3654682556 -1.5580650369 1.3239325707 0 1.9840239365 -1.2816110949 2.0110793104 0 -1.7363438745 -1.6107034347 1.934437156 0 1.5789298696 -0.9974809682 0.5393675133 0 1.7961638174 -0.0169218214 -0.9061682124 0 1.0412764765 -0.3236884825 -1.4508919016 0 0.5825606362 2.3640407053 -0.0154023582 0 -0.2937650925 1.9267249404 -0.0792155944 0 -0.5992375447 -0.7096609382 -2.2121014818 0 -1.0972460786 -0.1584824169 -1.570675963 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:-1.7116,.8083,-.1739;-1.6043,.2187,.6131;-2.616,1.1432,-.1399;.584,3.029,-.7147;1.5025,.8646,-.5949;-.6787,-.2491,-3.0563;-1.1974,-.8103,1.9486;-.278,-1.1122,1.7556;1.3655,-1.5581,1.3239;1.984,-1.2816,2.0111;-1.7363,-1.6107,1.9344;1.5789,-.9975,.5394;1.7962,-.0169,-.9062;1.0413,-.3237,-1.4509;.5826,2.364,-.0154;-.2938,1.9267,-.0792;-.5992,-.7097,-2.2121;-1.0972,-.1585,-1.5707; 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 CONF29 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 30 293.5078031539 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) -0.0140544933 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989165 0.000000 0.965049 1.563777 0.000000 3.239516 3.801283 3.758601 0.000000 3.242100 3.395422 4.152976 2.354351 0.000000 3.239363 3.813216 3.767945 4.221841 3.472197 0.000000 2.718272 1.734333 3.192296 5.000684 4.069886 5.062904 0.000000 3.076712 2.199000 3.761150 4.898453 3.550005 4.905075 0.986730 0.000000 4.160700 3.532957 5.029141 5.080165 3.093531 5.007849 2.741790 1.756715 0.000000 4.774872 4.132959 5.627361 5.288796 3.410162 5.816751 3.216711 2.282685 0.964991 0.000000 3.208885 2.260554 3.558227 5.824876 4.797382 5.280182 0.965062 1.551564 3.161760 3.735681 0.000000 3.820625 3.408460 4.758344 4.333048 2.181665 4.311128 3.119085 2.222705 0.987605 1.552664 3.648740 0.000000 3.677199 3.731893 4.626083 3.283876 0.979840 3.286618 4.211913 3.547747 2.744808 3.185132 4.804975 1.760188 0.000000 3.238916 3.399054 4.152892 3.462938 1.535354 2.353972 4.099352 3.555778 3.054249 3.713709 4.564212 2.168917 0.980145 0.000000 2.776485 3.127261 3.425908 0.964983 1.852202 4.203126 4.135432 3.995117 4.217781 4.400171 4.997778 3.549697 2.816963 3.081386 0.000000 1.808386 2.261435 2.451623 1.545784 2.149609 3.707481 3.524168 3.549874 4.106780 4.455455 4.318475 3.527125 2.971433 2.954351 0.981460 0.000000 2.774146 3.139126 3.434347 4.197670 3.083948 0.964959 4.204657 4.000956 4.133206 4.983535 4.393025 3.521056 2.814835 1.849243 3.958507 3.404856 0.000000 1.806412 2.273430 2.459334 3.704031 2.959297 1.546137 3.580510 3.555932 4.050006 4.856399 3.847494 3.509718 2.972109 2.148236 3.406428 2.686657 0.981446 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:-.7276,1.743,-.0327;.2611,1.7174,-.0483;-.9747,2.6755,-.0591;-2.3156,-.1845,-2.0961;-.8407,-1.4193,-.7386;-2.2932,-.0975,2.1248;1.9739,1.4536,-.1154;2.0761,.476,-.0293;2.1333,-1.275,.1006;2.5604,-1.6593,-.6747;2.4033,1.8242,.6654;1.1895,-1.5608,.0476;-.5319,-1.9283,.0397;-.8385,-1.386,.7964;-1.3596,-.1397,-1.9731;-1.2156,.6065,-1.352;-1.3393,-.0604,1.9846;-1.2029,.6617,1.334; 1.5204411 1.3264579 1.1677729 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= 2.13D-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 -458.882570026508 -458.894210691264 -0.011640664756 -458.894265683800 -0.000054992535 -458.894276308965 -0.000010625165 -458.894282315530 -0.000006006565 -458.894282355031 -0.000000039502 -458.894282367235 -0.000000012204 -458.894282367420 -0.000000000186 -458.894282367 8 4.572516449188e+02 -1.672466959559e+03 4.628193365048e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT467S Fri Sep 30 02:53:12 2022 -19.12947 -19.12353 -19.12300 -19.12299 -19.12189 -19.11313 -1.02584 -1.01407 -1.01198 -1.00906 -0.99879 -0.99165 -0.54414 -0.53095 -0.53046 -0.52716 -0.52627 -0.51685 -0.43144 -0.42293 -0.40112 -0.40056 -0.39243 -0.37441 -0.33166 -0.32408 -0.32389 -0.32062 -0.32010 -0.31582 0.00828 0.04698 0.05500 0.05939 0.08589 0.10160 0.11555 0.12089 0.12195 0.14392 0.14759 0.15613 0.15982 0.16538 0.17113 0.17927 0.18828 0.19698 0.20858 0.21806 0.23239 0.23882 0.24571 0.25256 0.26476 0.27128 0.27623 0.28001 0.28510 0.28856 0.32284 0.34174 0.35143 0.40030 0.42711 0.43977 0.47637 0.48822 0.49327 0.50273 0.51710 0.52081 0.54428 0.55198 0.55924 0.56746 0.57791 0.59360 0.61184 0.62327 0.63480 0.65090 0.67183 0.68006 0.69582 0.70341 0.73318 0.74723 0.77044 0.77796 0.78240 0.81063 0.82444 0.83585 0.84556 0.85569 0.86323 0.88348 0.88916 0.90086 0.91522 0.92660 0.93138 0.94327 0.95330 0.96592 0.97977 0.98586 1.00504 1.02053 1.03402 1.04140 1.04903 1.06272 1.07054 1.07574 1.08474 1.09292 1.09857 1.12411 1.12886 1.13974 1.14375 1.18122 1.19813 1.21007 1.22300 1.22681 1.24408 1.26169 1.28540 1.30008 1.31026 1.33482 1.35485 1.35751 1.37476 1.39489 1.43754 1.45510 1.47705 1.48724 1.50782 1.53422 1.54948 1.56403 1.57033 1.58135 1.59688 1.60770 1.60947 1.64749 1.66336 1.73711 1.75815 1.80897 1.83143 1.85812 1.88987 2.00995 2.04328 2.11764 2.17394 2.21041 2.22363 2.23716 2.28434 2.31373 2.68840 2.69120 2.71975 2.73052 2.75397 2.75511 2.77184 2.78311 2.83831 2.86266 2.88535 2.96446 3.09516 3.10094 3.12535 3.14406 3.15882 3.19328 3.21266 3.21606 3.22255 3.26927 3.27629 3.28705 3.29903 3.31202 3.32760 3.36765 3.40271 3.41695 3.43564 3.45000 3.47121 3.47447 3.48543 3.50260 3.51434 3.53733 3.55075 3.56222 3.58580 3.63203 3.77249 3.77308 3.82985 3.84718 3.90355 3.95846 4.01222 4.01923 4.02142 4.02397 4.04625 4.11195 4.14791 4.15856 4.17045 4.21580 4.23034 4.27064 4.29903 4.30096 4.33814 4.34842 4.36596 4.39144 4.63021 4.63096 4.64086 4.65077 4.65466 4.76337 4.83592 4.84358 4.85375 4.86437 4.88085 4.89393 5.00976 5.02527 5.03399 5.05469 5.07503 5.13186 5.14601 5.15512 5.16087 5.20005 5.21319 5.25028 5.26600 5.27409 5.29084 5.29533 5.30102 5.30439 5.32742 5.35494 5.37971 5.39414 5.39618 5.41481 5.42238 5.44083 5.44369 5.45930 5.47106 5.56687 5.56923 5.58070 5.58421 5.59053 5.60590 5.60682 5.61843 5.67643 5.69501 5.69917 5.72648 5.74547 5.77120 5.79019 5.82490 5.87322 5.88426 5.94212 6.92331 6.93281 6.95337 6.97267 6.98717 6.98933 7.00769 7.01260 7.04872 7.06313 7.08389 7.14382 14.35219 14.35470 14.37541 14.37948 14.38343 14.38478 14.38888 14.40183 14.40621 14.40767 14.41729 14.44207 14.45061 14.45740 14.46652 14.47037 14.48322 14.48766 14.66414 14.66484 14.67487 14.67902 14.68641 14.69402 15.05655 15.06048 15.06223 15.06955 15.07518 15.08660 49.99764 50.00370 50.00648 50.01663 50.05499 50.06891 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 -0.757956 0.488989 0.302389 0.290339 0.409549 0.290666 -0.793208 0.494692 -0.813512 0.298257 0.295842 0.502839 -0.813846 0.410263 -0.765075 0.462615 -0.767110 0.464266 -0.00000 -3.0214 4.8168 -0.0854 5.6866 -26.5610 -38.6533 -46.9128 -4.0027 -0.3160 6.1894 10.8147 -1.2776 -9.5371 -4.0027 -0.3160 6.1894 -31.2096 49.6708 0.4582 1.4463 3.5984 -1.3780 -6.4544 -1.2669 -0.0996 16.1711 -460.3687 -436.6348 -425.4665 -3.0260 -5.3310 -42.2694 22.6143 -2.0927 4.7940 -155.2764 -99.0388 -135.0767 43.0128 2.9465 4.0245 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-098 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8942824 RMSD=8.315e-09 Dipole=-1.8980031,1.0798911,-0.4867455 Quadrupole=1.551996,-2.2302861,0.67829,-0.3594932,4.0480035,-8.2197323 PG=C01 [X(H12O6)] 0 -1.7116282782 0.8082589724 -0.1738687 0 -1.6043020408 0.2187392305 0.6131473163 0 -2.6160339751 1.1432459985 -0.1399031547 0 0.5840434327 3.0290472555 -0.7146570126 0 1.5025190096 0.8645523889 -0.5949408126 0 -0.678673505 -0.2490793314 -3.0563173481 0 -1.1973585996 -0.810303983 1.9485789435 0 -0.2779792687 -1.1121755688 1.7555712776 0 1.3654682556 -1.5580650369 1.3239325707 0 1.9840239365 -1.2816110949 2.0110793104 0 -1.7363438745 -1.6107034347 1.934437156 0 1.5789298696 -0.9974809682 0.5393675133 0 1.7961638174 -0.0169218214 -0.9061682124 0 1.0412764765 -0.3236884825 -1.4508919016 0 0.5825606362 2.3640407053 -0.0154023582 0 -0.2937650925 1.9267249404 -0.0792155944 0 -0.5992375447 -0.7096609382 -2.2121014818 0 -1.0972460786 -0.1584824169 -1.570675963