Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 6Agua-solo CONF8 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.1384,-1.3996,.1978;-1.7055,-.6978,.7533;-3.0793,-1.3155,.3596;-.3542,.6148,-1.6467;3.1667,1.1611,-.2113;-.7225,-1.366,-2.5038;-.9151,.5772,1.4497;-.6445,1.1064,.6882;1.5707,-.3538,2.136;2.0186,-.1075,1.2998;-.0712,.2594,1.8348;1.5686,-1.3122,2.1515;2.5539,.4283,-.2871;1.7484,.797,-.703;.1602,1.3559,-1.2254;.0072,2.1325,-1.7657;-1.2546,-.6424,-2.1676;-1.6697,-.984,-1.3325; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212866/Gau-17844.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212866/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF8/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF8 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 6 7 7 9 9 9 10 13 14 15 17 2 3 18 7 15 17 13 17 8 11 10 11 12 13 14 15 16 18 0.9942 0.9584 1.6536 1.6539 0.9957 1.6317 0.9583 0.9591 0.966 0.9805 0.9801 1.7784 0.9585 1.7583 0.9786 1.7629 0.9584 0.9931 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 2 2 8 10 10 11 5 5 10 4 4 14 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 11 12 12 10 14 14 14 16 16 6 18 18 105.7307 102.494 114.3606 102.9584 109.075 104.2422 100.9943 105.4348 110.2124 110.8766 105.776 104.3469 110.7854 106.3868 124.5959 112.7703 103.1334 105.4999 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 15 9 7 13 1 1 15 9 7 13 1 2 4 10 11 14 18 2 4 10 11 14 18 7 17 13 9 15 17 7 17 13 9 15 17 4 2 1 6 11 5 4 2 1 6 11 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.0184 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 173.5315 171.8916 167.746 170.8453 169.6575 178.7182 179.9814 174.5489 174.437 181.5303 182.17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 18 18 2 2 3 3 2 2 8 8 11 11 12 12 5 5 10 10 14 14 16 16 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 7 7 7 7 17 17 17 17 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 4 6 4 6 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 -109.2171 141.7024 9.2004 -99.8801 1.6542 117.907 114.4339 -129.3133 91.2589 -17.8468 -14.5812 -123.6869 109.5456 -2.6654 -137.4927 110.2963 157.619 26.2748 -86.741 141.9147 -25.2178 87.0905 115.3479 -132.3438 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 312 210 291.6183280521 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= 3.75D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 23 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00218 0.00266 0.00381 0.00486 0.00725 0.00801 0.00929 0.01462 0.01578 0.01745 0.01899 0.02247 0.02553 0.02714 0.03329 0.03862 0.03992 0.04287 0.05366 0.06013 0.06607 0.07109 0.07417 0.07497 0.08078 0.08795 0.08884 0.09878 0.10518 0.12529 0.13518 0.14360 0.15038 0.15413 0.19134 0.45442 0.47595 0.49062 0.50110 0.51340 0.52667 0.54051 0.55733 0.55815 0.55886 0.56190 0.58418 -6.83786853e-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 1.87504 1.81614 3.22841 3.20839 1.87704 3.18067 1.81629 1.81692 1.83487 1.84982 1.85169 3.46644 1.81656 3.38959 1.85065 3.41077 1.81749 1.86983 1.86101 1.79846 2.15340 1.82684 2.00723 1.82249 1.76984 1.85278 2.09426 2.12675 1.85928 1.88783 1.97658 1.86068 2.18084 2.09166 1.84239 1.85630 2.92986 2.98574 2.94354 2.93723 2.93949 2.92511 3.12837 3.12722 3.00917 2.95588 3.20556 3.21498 -2.06945 2.26256 0.18156 -1.76961 -0.05180 2.13837 2.00514 -2.08788 1.63574 -0.34171 -0.26341 -2.24085 2.16274 0.04734 -1.96051 2.20728 2.40895 0.03537 -1.57338 2.33623 -0.47120 1.59064 2.06233 -2.15902 0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00052 0.00032 -0.00000 0.00034 0.00000 0.00002 0.00004 -0.00001 0.00001 0.00050 0.00001 0.00014 -0.00002 0.00043 0.00002 -0.00002 0.00005 -0.00023 -0.00021 0.00005 0.00007 -0.00001 -0.00029 -0.00003 0.00009 0.00077 0.00011 -0.00010 0.00021 0.00001 -0.00016 -0.00011 -0.00017 -0.00004 0.00011 -0.00001 0.00002 0.00010 -0.00002 0.00013 -0.00014 0.00014 0.00054 0.00003 -0.00002 -0.00022 0.00031 0.00022 -0.00008 -0.00016 -0.00006 -0.00031 -0.00026 -0.00050 0.00024 0.00043 0.00014 0.00033 0.00094 0.00015 0.00088 0.00009 -0.00134 -0.00147 -0.00032 -0.00045 0.00034 0.00005 0.00033 0.00004 0.00001 -0.00000 0.00009 -0.00017 0.00003 -0.00029 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00008 -0.00000 -0.00004 0.00000 -0.00008 -0.00000 -0.00001 0.00001 0.00007 -0.00013 0.00006 0.00003 -0.00000 -0.00008 -0.00004 -0.00010 0.00021 0.00001 -0.00007 0.00002 -0.00000 0.00002 0.00002 0.00007 0.00001 -0.00005 0.00003 0.00010 0.00003 0.00013 -0.00006 0.00008 0.00001 0.00006 -0.00001 -0.00013 0.00004 0.00022 0.00020 0.00012 0.00009 0.00001 0.00007 -0.00000 0.00005 0.00004 0.00018 -0.00004 0.00010 -0.00005 -0.00016 -0.00019 -0.00030 -0.00008 -0.00010 0.00013 0.00011 -0.00015 -0.00006 -0.00013 -0.00004 -0.00001 0.00000 0.00061 0.00015 0.00003 0.00005 -0.00000 0.00001 0.00003 -0.00001 0.00001 0.00058 0.00001 0.00009 -0.00002 0.00034 0.00001 -0.00003 0.00006 -0.00017 -0.00034 0.00010 0.00011 -0.00001 -0.00036 -0.00007 -0.00000 0.00098 0.00012 -0.00016 0.00022 0.00001 -0.00015 -0.00009 -0.00011 -0.00002 0.00006 0.00003 0.00012 0.00013 0.00011 0.00007 -0.00007 0.00014 0.00060 0.00002 -0.00015 -0.00018 0.00053 0.00042 0.00004 -0.00007 -0.00005 -0.00024 -0.00026 -0.00045 0.00028 0.00060 0.00010 0.00043 0.00089 -0.00001 0.00069 -0.00021 -0.00142 -0.00157 -0.00019 -0.00034 0.00018 -0.00001 0.00020 0.00000 1.87503 1.81614 3.22902 3.20855 1.87707 3.18071 1.81629 1.81693 1.83490 1.84981 1.85170 3.46702 1.81657 3.38968 1.85064 3.41111 1.81750 1.86981 1.86107 1.79829 2.15306 1.82694 2.00734 1.82247 1.76947 1.85271 2.09425 2.12773 1.85940 1.88766 1.97680 1.86069 2.18069 2.09156 1.84229 1.85628 2.92993 2.98577 2.94366 2.93736 2.93960 2.92519 3.12830 3.12736 3.00977 2.95590 3.20541 3.21480 -2.06892 2.26299 0.18160 -1.76967 -0.05185 2.13813 2.00488 -2.08833 1.63601 -0.34110 -0.26331 -2.24043 2.16363 0.04733 -1.95982 2.20706 2.40754 0.03381 -1.57357 2.33589 -0.47102 1.59062 2.06253 -2.15901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.001476 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.412901e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 6 7 7 9 9 9 10 13 14 15 17 2 3 18 7 15 17 13 17 8 11 10 11 12 13 14 15 16 18 0.9922 0.9611 1.7084 1.6978 0.9933 1.6831 0.9611 0.9615 0.971 0.9789 0.9799 1.8344 0.9613 1.7937 0.9793 1.8049 0.9618 0.9895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 10 10 11 5 5 10 4 4 14 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 11 12 12 10 14 14 14 16 16 6 18 18 106.6282 103.0439 123.3809 104.6701 115.006 104.4208 101.4042 106.1565 119.9921 121.8541 106.5291 108.1644 113.2496 106.6093 124.9529 119.843 105.5613 106.3584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 9 7 13 1 1 15 9 7 13 2 4 10 11 14 18 2 4 10 11 14 7 17 13 9 15 17 7 17 13 9 15 4 2 1 6 11 5 4 2 1 6 11 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.8689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.0704 168.6522 168.2908 168.4206 167.5966 179.2424 179.1766 172.413 169.3596 183.665 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 18 18 2 2 3 3 2 2 8 8 11 11 12 12 5 5 10 10 14 14 16 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 7 7 7 7 17 17 17 17 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 8 11 8 11 4 6 4 6 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 -118.5708 129.6354 10.4028 -101.391 -2.9678 122.5193 114.8861 -119.6267 93.721 -19.5783 -15.0921 -128.3913 123.9158 2.7126 -112.3291 126.4676 138.0228 2.0268 -90.1481 133.8559 -26.998 91.1368 118.1628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0138311732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.1384,-1.3996,.1978;-1.7055,-.6978,.7533;-3.0793,-1.3154,.3596;-.3542,.6148,-1.6467;3.1667,1.1612,-.2113;-.7225,-1.366,-2.5039;-.9151,.5772,1.4497;-.6445,1.1064,.6882;1.5707,-.3538,2.136;2.0186,-.1075,1.2998;-.0712,.2594,1.8348;1.5686,-1.3122,2.1515;2.5538,.4283,-.2871;1.7484,.797,-.703;.1602,1.3559,-1.2254;.0072,2.1325,-1.7657;-1.2546,-.6424,-2.1676;-1.6697,-.984,-1.3326; 0.000000 0.994197 0.000000 0.958433 1.556823 0.000000 3.262355 3.051095 3.895786 0.000000 5.904912 5.303246 6.743243 3.841292 0.000000 3.050356 3.467275 3.708986 2.189466 5.173742 0.000000 2.640333 1.653912 3.074753 3.147074 4.445320 4.409529 0.000000 2.958367 2.094081 3.449834 2.403716 3.916267 4.038316 0.966021 0.000000 4.313637 3.572627 5.069766 4.353484 3.217527 5.273674 2.741705 3.022511 0.000000 4.490480 3.810015 5.322746 3.851493 2.282747 4.854398 3.016271 2.989934 0.980121 0.000000 3.115296 2.181001 3.701990 3.511002 3.934888 4.678636 0.980507 1.536440 1.778377 2.188171 0.000000 4.191217 3.612773 4.981328 4.673047 3.775526 5.188891 3.198597 3.590090 0.958496 1.542530 2.293295 0.000000 5.058975 4.526901 5.932216 3.215638 0.958281 4.343741 3.882302 3.411807 2.729448 1.758331 3.379586 3.153908 0.000000 4.554442 4.035418 5.375662 2.311889 1.544621 3.745231 3.431701 2.785147 3.068535 2.214071 3.168584 3.553764 0.978590 0.000000 3.860203 3.407901 4.488017 0.995676 3.178860 3.134039 2.986437 2.090829 4.026389 3.460013 3.258870 4.528349 2.733210 1.762866 0.000000 4.575414 4.158105 5.092340 1.564711 3.652635 3.649236 3.689008 2.738498 4.883653 4.296581 4.059318 5.445083 3.402349 2.438194 0.958395 0.000000 2.636132 2.956018 3.188903 1.631729 5.160185 0.959078 3.832449 3.403826 5.156232 4.798216 4.269947 5.203261 4.380327 3.637984 2.623465 3.074731 0.000000 1.653574 2.105717 2.227179 2.094067 5.408223 1.554051 3.278374 3.082858 4.788333 4.615297 3.759384 4.767915 4.574476 3.905284 2.972329 3.565398 0.993074 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.1138,-1.3695,-.4845;-1.3307,-1.4797,.118;-2.8444,-1.8057,-.0435;-.8653,1.5268,.3497;2.9482,1.646,-.0956;-2.0276,1.5036,-1.5056;-.0383,-1.403,1.1473;-.0015,-.466,1.3794;2.1986,-1.4643,-.4368;2.2902,-.4941,-.5407;.7857,-1.5582,.6391;1.9737,-1.7941,-1.3082;2.2062,1.2621,-.5649;1.4146,1.4743,-.0301;-.0591,1.5756,.932;-.2375,2.2546,1.5845;-2.1741,1.2639,-.5886;-2.2604,.2746,-.5834; 1.8383618 1.2477327 0.9091113 -19.14213 -19.13426 -19.13232 -19.12504 -19.12237 -19.11389 -1.04117 -1.02919 -1.02360 -1.01477 -1.01015 -0.99652 -0.56228 -0.55129 -0.54556 -0.53841 -0.53594 -0.52529 -0.45057 -0.42531 -0.41485 -0.39860 -0.38778 -0.36813 -0.34214 -0.33241 -0.32956 -0.32491 -0.32025 -0.30958 -0.00456 0.03015 0.03611 0.05229 0.05804 0.09334 0.10907 0.11327 0.11843 0.13424 0.13980 0.14571 0.15437 0.16210 0.17717 0.18020 0.19511 0.19747 0.21827 0.21875 0.22355 0.23615 0.24215 0.24542 0.25621 0.27097 0.27771 0.28572 0.29125 0.30329 0.33686 0.34509 0.35100 0.35762 0.42949 0.46298 0.47389 0.48625 0.49727 0.51937 0.52993 0.54711 0.56552 0.58860 0.60108 0.61455 0.62848 0.63961 0.90541 0.92675 0.94186 0.95226 0.95910 0.97825 0.98660 1.00136 1.00529 1.01306 1.03909 1.06413 1.07313 1.07529 1.07967 1.09503 1.10530 1.11452 1.18623 1.22378 1.24725 1.26698 1.26904 1.28908 1.30200 1.31519 1.34377 1.36099 1.37162 1.38196 1.41418 1.42145 1.44549 1.45787 1.47952 1.53529 1.56684 1.58338 1.60362 1.61758 1.62734 1.67229 1.68052 1.72661 1.77789 1.78438 1.80025 1.81531 2.00276 2.01212 2.02142 2.02573 2.04122 2.14629 2.27265 2.29297 2.30174 2.33914 2.34675 2.42705 2.47678 2.55954 2.57052 2.57126 2.58691 2.65778 2.69378 2.72548 2.73070 2.73410 2.79167 2.80559 3.05885 3.07730 3.08248 3.09131 3.10565 3.11870 3.12599 3.14177 3.17166 3.17972 3.18391 3.22793 3.29127 3.30201 3.30762 3.32122 3.34201 3.36461 3.62770 3.67279 3.68231 3.72824 3.73980 3.77386 3.88104 3.89472 3.90021 3.91173 3.92877 3.93827 4.97303 4.98021 4.98576 4.98823 5.00428 5.03789 5.36057 5.37541 5.38665 5.40615 5.41814 5.46362 5.65228 5.65636 5.66468 5.67038 5.69083 5.70374 49.86353 49.87951 49.88854 49.91157 49.92677 49.95349 1-A. -0.3790 2.4636 -0.1079 2.4950 -39.0443 -38.3319 -38.1255 6.4135 0.0625 6.0454 -0.5437 0.1687 0.3751 6.4135 0.0625 6.0454 -0.5515 14.4038 -5.8584 -2.9241 1.5081 5.3535 -2.8103 12.0888 2.5095 15.6933 -761.7907 -487.4727 -165.6448 136.6829 2.5766 25.1009 39.3379 3.9317 22.9504 -207.3248 -158.5636 -100.5099 2.7229 -5.9163 -31.4330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.3258,-1.3747,.1277;-1.8403,-.7298,.7047;-3.2519,-1.3261,.3797;-.3381,.6288,-1.6722;3.3046,1.1208,-.3534;-.8589,-1.407,-2.6479;-.8854,.501,1.3798;-.5598,1.0059,.6171;1.6445,-.2989,2.2438;2.115,-.0694,1.4155;-.0741,.1938,1.8332;1.8506,-1.2207,2.4219;2.5936,.4878,-.2209;1.802,.8621,-.6596;.1528,1.354,-1.2034;-.0535,2.1705,-1.668;-1.2796,-.6489,-2.2325;-1.7565,-.9956,-1.4378; 0.000000 0.992228 0.000000 0.961061 1.566497 0.000000 3.347305 3.122878 4.064803 0.000000 6.177407 5.569102 7.036577 3.905152 0.000000 3.139551 3.558386 3.860027 2.316890 5.384153 0.000000 2.675964 1.697809 3.152628 3.103329 4.576569 4.456921 0.000000 3.004261 2.158781 3.569675 2.330653 3.986042 4.070856 0.970973 0.000000 4.625854 3.833837 5.339030 4.486185 3.393679 5.605680 2.790497 3.034379 0.000000 4.804425 4.072537 5.608559 4.004783 2.441478 5.209981 3.054373 2.991314 0.979871 0.000000 3.230904 2.290377 3.810668 3.542089 4.129960 4.822706 0.978882 1.540912 1.834364 2.244070 0.000000 4.767534 4.100295 5.497054 4.997248 3.911462 5.751428 3.396520 3.745034 0.961283 1.551909 2.460056 0.000000 5.271674 4.690296 6.149894 3.274202 0.961140 4.626017 3.829642 3.303656 2.755813 1.793692 3.379703 3.233550 0.000000 4.760457 4.202671 5.604569 2.379000 1.555137 4.022766 3.392976 2.688621 3.130901 2.296003 3.190723 3.719745 0.979323 0.000000 3.919303 3.457737 4.613199 0.993286 3.272749 3.276207 2.911806 1.985700 4.103705 3.568577 3.258612 4.759711 2.770009 1.804900 0.000000 4.577753 4.151428 5.162289 1.567728 3.755927 3.795729 3.573284 2.614184 4.927774 4.384870 4.020706 5.643874 3.454325 2.484289 0.961775 0.000000 2.681699 2.991340 3.342475 1.683137 5.260958 0.961471 3.811345 3.372886 5.358156 5.016606 4.323506 5.638121 4.509980 3.775372 2.668782 3.125832 0.000000 1.708401 2.160630 2.376763 2.169233 5.591976 1.561848 3.307254 3.108194 5.060327 4.897722 3.865827 5.287701 4.754445 4.089005 3.036622 3.602383 0.989473 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2714,-1.4039,-.4111;-1.4443,-1.5177,.1251;-2.9497,-1.9361,.0135;-.878,1.5461,.3373;2.9735,1.8547,-.2292;-2.2389,1.5263,-1.5377;-.03,-1.3528,1.0498;.0326,-.4019,1.2361;2.3539,-1.4778,-.3953;2.448,-.5112,-.5251;.8006,-1.5637,.5768;2.3946,-1.8706,-1.2718;2.2683,1.2735,-.527;1.477,1.5012,.0031;-.0754,1.5558,.9223;-.2679,2.1628,1.6431;-2.2409,1.2701,-.611;-2.3831,.2911,-.5928; 1.8701796 1.1585322 0.8508628 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= 5.12D-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 -1.49116517e-01 9.69268255e-01 -4.24535856e-02 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 0.000675007 -0.000723378 -0.001395510 -0.000363066 0.000433962 0.001777469 -0.003640434 -0.001011481 0.001505054 -0.000850489 0.000044814 -0.001354520 0.003193369 0.002445863 -0.000763949 0.000954832 -0.002747786 -0.002313147 -0.002127651 -0.000683917 0.000740715 0.001758349 0.002793252 -0.002802271 -0.001860265 0.002026767 0.001727082 0.001773587 -0.000514119 -0.001821719 0.001492375 0.000385760 0.001407022 0.001041808 -0.003768923 0.001046011 -0.000225275 -0.002781182 0.002134116 -0.001567514 0.001804587 -0.001769696 0.000326467 -0.000767915 0.003824202 -0.000213771 0.003051194 -0.001728499 -0.000069477 0.001349884 -0.000127519 -0.000297852 -0.001337381 -0.000084840 0.003824202 0.001779359 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.843776431698 -458.843777726770 -0.000001295072 -458.843777728318 -0.000000001548 -458.843777743642 -0.000000015323 -458.843777744609 -0.000000000968 -458.843777744632 -0.000000000023 -458.843777744634 -0.000000000001 -458.843777745 7 4.573820555445e+02 -1.659960563041e+03 4.565655464523e+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) PT4588.300S Fri Sep 30 02:27:32 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 -0.705075 0.419062 0.271815 0.447736 0.261154 0.264799 -0.696305 0.322642 -0.654902 0.397064 0.411940 0.255130 -0.652518 0.391120 -0.773826 0.296789 -0.679433 0.422808 -0.00000 -19.14406 -19.13338 -19.13108 -19.12059 -19.11953 -19.10706 -1.03792 -1.02419 -1.01862 -1.01010 -1.00562 -0.99027 -0.56127 -0.55064 -0.54488 -0.53495 -0.53080 -0.51729 -0.44691 -0.42028 -0.40966 -0.39564 -0.38230 -0.36100 -0.34147 -0.32982 -0.32840 -0.32015 -0.31605 -0.30402 -0.00149 0.03009 0.03835 0.05319 0.05775 0.09900 0.10658 0.11716 0.11914 0.13154 0.13983 0.14397 0.15930 0.16401 0.17569 0.18066 0.19909 0.20400 0.21445 0.21720 0.22788 0.23434 0.24110 0.24563 0.26503 0.26919 0.27602 0.27704 0.29000 0.29690 0.31776 0.32815 0.34445 0.35216 0.42376 0.44439 0.48224 0.49176 0.49838 0.50563 0.52806 0.54725 0.57617 0.58392 0.59768 0.61300 0.61606 0.64047 0.91302 0.93295 0.94203 0.95080 0.96402 0.98656 0.99055 1.00482 1.01553 1.01907 1.04033 1.05833 1.06152 1.07325 1.08325 1.08732 1.09747 1.11145 1.20759 1.23728 1.25342 1.26936 1.27102 1.28234 1.30786 1.33245 1.33843 1.35695 1.36195 1.37032 1.40111 1.40983 1.43706 1.45040 1.46520 1.51870 1.54189 1.57298 1.59395 1.61765 1.62571 1.65223 1.67816 1.73401 1.76556 1.78713 1.80371 1.82063 2.01102 2.01296 2.02067 2.02407 2.03179 2.18716 2.28389 2.28615 2.29906 2.31584 2.31754 2.38762 2.46845 2.48766 2.49403 2.49907 2.51095 2.64164 2.67668 2.69797 2.70214 2.70413 2.75094 2.78333 3.06147 3.08359 3.09143 3.09594 3.11576 3.12243 3.13328 3.14180 3.17863 3.18252 3.18787 3.23464 3.28776 3.29942 3.31259 3.31549 3.32635 3.36544 3.65720 3.68157 3.68509 3.72216 3.72705 3.75759 3.87596 3.89174 3.89387 3.90030 3.91688 3.93587 4.96233 4.97216 4.97743 4.98390 5.00472 5.02828 5.35752 5.37014 5.37683 5.39294 5.40501 5.46632 5.63748 5.64108 5.65283 5.66241 5.67710 5.71014 49.85892 49.87300 49.88098 49.89836 49.91042 49.94116 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 -0.696597 0.408266 0.274830 0.437478 0.270049 0.271721 -0.704706 0.336047 -0.659404 0.393134 0.407371 0.261228 -0.656893 0.381884 -0.752575 0.294459 -0.682339 0.416045 -0.00000 -5.12030328e-02 1.01906032e+00 -1.95626329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1301 2.5902 -0.4972 2.6407 -36.9049 -35.6558 -37.4462 6.2953 -1.5356 5.6164 -0.2359 1.0131 -0.7772 6.2953 -1.5356 5.6164 1.3500 12.2280 -5.1589 1.1232 1.8534 -4.7217 -2.9344 12.4373 0.7673 18.0131 -832.0232 -475.9034 -149.9887 134.7314 -17.1940 36.3027 33.3482 4.0988 22.5691 -190.6963 -159.3729 -95.1123 1.1202 -14.7379 -35.7636 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8437777 1.775E-9 1.214E-5 2.4160156,2.412331,-4.8283466,2.042914,-1.482819,-4.1539063 C01 [X(H12O6)] 0.3866403 0.1529125 -0.9521042 -0.000007365 -0.000008970 0.000029091 0.000009164 0.000008251 0.000006927 -0.000001615 -0.000000150 -0.000012181 -0.000022049 -0.000024269 -0.000017528 0.000002017 -0.000004506 -0.000010578 -0.000003759 -0.000003234 -0.000004404 -0.000011659 -0.000016108 0.000002029 0.000005307 0.000010281 0.000000035 0.000025901 -0.000001297 0.000023479 -0.000019091 0.000003443 -0.000013779 -0.000011527 0.000002339 -0.000010442 -0.000007104 -0.000005134 -0.000003175 0.000019970 0.000014012 0.000005944 -0.000006815 -0.000009694 0.000008559 0.000009647 0.000014186 0.000004487 0.000000632 0.000001405 -0.000001632 0.000019853 0.000011561 0.000014342 -0.000001507 0.000007883 -0.000021175 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.3258,-1.3747,.1277;-1.8403,-.7298,.7047;-3.2519,-1.3261,.3797;-.3381,.6288,-1.6722;3.3046,1.1208,-.3534;-.8589,-1.407,-2.6479;-.8854,.501,1.3798;-.5598,1.0059,.6171;1.6445,-.2989,2.2438;2.115,-.0694,1.4155;-.0741,.1938,1.8332;1.8506,-1.2207,2.4219;2.5936,.4878,-.2209;1.802,.8621,-.6596;.1528,1.354,-1.2034;-.0535,2.1705,-1.668;-1.2796,-.6489,-2.2325;-1.7565,-.9956,-1.4378; Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 6Agua-solo CONF8 gas EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.3258,-1.3747,.1277;-1.8403,-.7298,.7047;-3.2519,-1.3261,.3797;-.3381,.6288,-1.6722;3.3046,1.1208,-.3534;-.8589,-1.407,-2.6479;-.8854,.501,1.3798;-.5598,1.0059,.6171;1.6445,-.2989,2.2438;2.115,-.0694,1.4155;-.0741,.1938,1.8332;1.8506,-1.2207,2.4219;2.5936,.4878,-.2209;1.802,.8621,-.6596;.1528,1.354,-1.2034;-.0535,2.1705,-1.668;-1.2796,-.6489,-2.2325;-1.7565,-.9956,-1.4378; Optimization 6Agua-solo CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 6 7 7 9 9 9 10 13 14 15 17 2 3 18 7 15 17 13 17 8 11 10 11 12 13 14 15 16 18 0.9922 0.9611 1.7084 1.6978 0.9933 1.6831 0.9611 0.9615 0.971 0.9789 0.9799 1.8344 0.9613 1.7937 0.9793 1.8049 0.9618 0.9895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 8 10 10 11 5 5 10 4 4 14 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 11 12 12 10 14 14 14 16 16 6 18 18 106.6282 103.0439 123.3809 104.6701 115.006 104.4208 101.4042 106.1565 119.9921 121.8541 106.5291 108.1644 113.2496 106.6093 124.9529 119.843 105.5613 106.3584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 9 7 13 1 1 15 9 7 13 1 2 4 10 11 14 18 2 4 10 11 14 18 7 17 13 9 15 17 7 17 13 9 15 17 4 2 1 6 11 5 4 2 1 6 11 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.8689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.0704 168.6522 168.2908 168.4206 167.5966 179.2424 179.1766 172.413 169.3596 183.665 184.2047 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 18 18 2 2 3 3 2 2 8 8 11 11 12 12 5 5 10 10 14 14 16 16 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 7 7 7 7 17 17 17 17 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 4 6 4 6 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 -118.5708 129.6354 10.4028 -101.391 -2.9678 122.5193 114.8861 -119.6267 93.721 -19.5783 -15.0921 -128.3913 123.9158 2.7126 -112.3291 126.4676 138.0228 2.0268 -90.1481 133.8559 -26.998 91.1368 118.1628 -123.7025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00092 0.00117 0.00211 0.00318 0.00356 0.00477 0.00617 0.00651 0.00748 0.00891 0.01026 0.01195 0.01341 0.01433 0.01557 0.01681 0.01703 0.01814 0.01966 0.02049 0.02148 0.02258 0.02450 0.02691 0.02810 0.03219 0.03343 0.05116 0.05868 0.06490 0.06713 0.07628 0.08433 0.09706 0.13252 0.41775 0.43499 0.44544 0.46673 0.47330 0.48275 0.49430 0.54141 0.54181 0.54230 0.54298 0.54312 Angle between quadratic step and forces= 65.29 degrees. 1 2 3 0.00080173 0.00000164 0.00000000 0.00000159 0.00000058 0.00000058 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 1.87504 1.81614 3.22841 3.20839 1.87704 3.18067 1.81629 1.81692 1.83487 1.84982 1.85169 3.46644 1.81656 3.38959 1.85065 3.41077 1.81749 1.86983 1.86101 1.79846 2.15340 1.82684 2.00723 1.82249 1.76984 1.85278 2.09426 2.12675 1.85928 1.88783 1.97658 1.86068 2.18084 2.09166 1.84239 1.85630 2.92986 2.98574 2.94354 2.93723 2.93949 2.92511 3.12837 3.12722 3.00917 2.95588 3.20556 3.21498 -2.06945 2.26256 0.18156 -1.76961 -0.05180 2.13837 2.00514 -2.08788 1.63574 -0.34171 -0.26341 -2.24085 2.16274 0.04734 -1.96051 2.20728 2.40895 0.03537 -1.57338 2.33623 -0.47120 1.59064 2.06233 -2.15902 0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00077 -0.00026 0.00008 -0.00072 -0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00094 0.00002 0.00012 -0.00001 0.00005 0.00000 -0.00004 0.00003 -0.00038 -0.00102 0.00047 0.00015 -0.00001 -0.00065 -0.00019 -0.00186 0.00235 0.00014 -0.00007 0.00016 0.00005 -0.00004 0.00080 0.00038 0.00007 0.00001 -0.00008 -0.00003 -0.00011 0.00019 -0.00002 0.00008 0.00001 0.00111 0.00027 -0.00021 0.00011 0.00142 0.00109 -0.00001 -0.00034 0.00024 0.00143 -0.00066 0.00053 0.00102 0.00252 0.00043 0.00192 0.00186 -0.00032 -0.00077 -0.00295 -0.00320 -0.00343 -0.00006 -0.00030 -0.00128 -0.00042 -0.00108 -0.00022 0.00002 0.00000 0.00077 -0.00026 0.00008 -0.00072 -0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00094 0.00002 0.00012 -0.00001 0.00005 0.00000 -0.00004 0.00003 -0.00038 -0.00102 0.00047 0.00015 -0.00001 -0.00065 -0.00019 -0.00186 0.00235 0.00014 -0.00007 0.00016 0.00005 -0.00004 0.00080 0.00038 0.00007 0.00001 -0.00008 -0.00003 -0.00011 0.00019 -0.00002 0.00008 0.00001 0.00111 0.00027 -0.00021 0.00011 0.00142 0.00109 -0.00001 -0.00034 0.00024 0.00143 -0.00066 0.00053 0.00102 0.00251 0.00043 0.00192 0.00186 -0.00032 -0.00077 -0.00295 -0.00320 -0.00343 -0.00006 -0.00030 -0.00128 -0.00042 -0.00108 -0.00022 1.87506 1.81614 3.22918 3.20814 1.87712 3.17995 1.81627 1.81692 1.83489 1.84980 1.85168 3.46738 1.81658 3.38971 1.85065 3.41082 1.81749 1.86979 1.86104 1.79808 2.15238 1.82731 2.00739 1.82247 1.76919 1.85259 2.09239 2.12910 1.85942 1.88776 1.97674 1.86073 2.18080 2.09245 1.84278 1.85637 2.92987 2.98566 2.94351 2.93712 2.93968 2.92509 3.12845 3.12723 3.01028 2.95615 3.20535 3.21509 -2.06804 2.26366 0.18155 -1.76994 -0.05156 2.13980 2.00448 -2.08735 1.63676 -0.33919 -0.26298 -2.23893 2.16460 0.04703 -1.96129 2.20433 2.40576 0.03194 -1.57345 2.33592 -0.47248 1.59022 2.06125 -2.15923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.003380 0.000802 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.008324e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.1824947520 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) -0.0133114522 0.000000 0.992228 0.000000 0.961061 1.566497 0.000000 3.347305 3.122878 4.064803 0.000000 6.177407 5.569102 7.036577 3.905152 0.000000 3.139551 3.558386 3.860027 2.316890 5.384153 0.000000 2.675964 1.697809 3.152628 3.103329 4.576569 4.456921 0.000000 3.004261 2.158781 3.569675 2.330653 3.986042 4.070856 0.970973 0.000000 4.625854 3.833837 5.339030 4.486185 3.393679 5.605680 2.790497 3.034379 0.000000 4.804425 4.072537 5.608559 4.004783 2.441478 5.209981 3.054373 2.991314 0.979871 0.000000 3.230904 2.290377 3.810668 3.542089 4.129960 4.822706 0.978882 1.540912 1.834364 2.244070 0.000000 4.767534 4.100295 5.497054 4.997248 3.911462 5.751428 3.396520 3.745034 0.961283 1.551909 2.460056 0.000000 5.271674 4.690296 6.149894 3.274202 0.961140 4.626017 3.829642 3.303656 2.755813 1.793692 3.379703 3.233550 0.000000 4.760457 4.202671 5.604569 2.379000 1.555137 4.022766 3.392976 2.688621 3.130901 2.296003 3.190723 3.719745 0.979323 0.000000 3.919303 3.457737 4.613199 0.993286 3.272749 3.276207 2.911806 1.985700 4.103705 3.568577 3.258612 4.759711 2.770009 1.804900 0.000000 4.577753 4.151428 5.162289 1.567728 3.755927 3.795729 3.573284 2.614184 4.927774 4.384870 4.020706 5.643874 3.454325 2.484289 0.961775 0.000000 2.681699 2.991340 3.342475 1.683137 5.260958 0.961471 3.811345 3.372886 5.358156 5.016606 4.323506 5.638121 4.509980 3.775372 2.668782 3.125832 0.000000 1.708401 2.160630 2.376763 2.169233 5.591976 1.561848 3.307254 3.108194 5.060327 4.897722 3.865827 5.287701 4.754445 4.089005 3.036622 3.602383 0.989473 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2714,-1.4039,-.4111;-1.4443,-1.5177,.1251;-2.9497,-1.9361,.0135;-.878,1.5461,.3373;2.9735,1.8547,-.2292;-2.2389,1.5263,-1.5377;-.03,-1.3528,1.0498;.0326,-.4019,1.2361;2.3539,-1.4778,-.3953;2.448,-.5112,-.5251;.8006,-1.5637,.5768;2.3946,-1.8706,-1.2718;2.2683,1.2735,-.527;1.477,1.5012,.0031;-.0754,1.5558,.9223;-.2679,2.1628,1.6431;-2.2409,1.2701,-.611;-2.3831,.2911,-.5928; 1.8701796 1.1585322 0.8508628 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.12D-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 -458.843777744625 -458.843777745 1 4.573820588762e+02 -1.659960563993e+03 4.565655440722e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929611. 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= 2.56D+01 1.15D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.54D+00 1.87D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.25D-02 1.29D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.91D-05 7.26D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.53D-08 1.95D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.39D-11 5.32D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.79D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.038 0.907 54.459 0.350 0.787 47.300 61.361 1.487 61.826 0.056 1.622 58.367 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1169S Fri Sep 30 02:30:06 2022 -19.14406 -19.13338 -19.13108 -19.12059 -19.11953 -19.10706 -1.03792 -1.02419 -1.01862 -1.01010 -1.00562 -0.99027 -0.56127 -0.55064 -0.54488 -0.53495 -0.53080 -0.51729 -0.44691 -0.42028 -0.40966 -0.39564 -0.38230 -0.36100 -0.34147 -0.32982 -0.32840 -0.32015 -0.31605 -0.30402 -0.00149 0.03009 0.03835 0.05319 0.05775 0.09900 0.10658 0.11716 0.11914 0.13154 0.13983 0.14397 0.15930 0.16401 0.17569 0.18066 0.19909 0.20400 0.21445 0.21720 0.22788 0.23434 0.24110 0.24563 0.26503 0.26919 0.27602 0.27704 0.29000 0.29690 0.31776 0.32815 0.34445 0.35216 0.42376 0.44439 0.48224 0.49176 0.49838 0.50563 0.52806 0.54725 0.57617 0.58392 0.59768 0.61300 0.61606 0.64047 0.91302 0.93295 0.94203 0.95080 0.96402 0.98656 0.99055 1.00482 1.01553 1.01907 1.04033 1.05833 1.06152 1.07325 1.08325 1.08732 1.09747 1.11145 1.20759 1.23728 1.25342 1.26936 1.27102 1.28234 1.30786 1.33245 1.33843 1.35695 1.36195 1.37032 1.40111 1.40983 1.43706 1.45040 1.46520 1.51870 1.54189 1.57298 1.59395 1.61765 1.62571 1.65223 1.67816 1.73401 1.76556 1.78713 1.80371 1.82063 2.01102 2.01296 2.02067 2.02407 2.03179 2.18716 2.28389 2.28615 2.29906 2.31584 2.31754 2.38762 2.46845 2.48766 2.49403 2.49907 2.51095 2.64164 2.67668 2.69797 2.70214 2.70413 2.75094 2.78333 3.06147 3.08359 3.09143 3.09594 3.11576 3.12243 3.13328 3.14180 3.17863 3.18252 3.18787 3.23464 3.28776 3.29942 3.31259 3.31549 3.32635 3.36544 3.65720 3.68157 3.68509 3.72216 3.72705 3.75759 3.87596 3.89174 3.89387 3.90030 3.91688 3.93587 4.96233 4.97216 4.97743 4.98390 5.00472 5.02828 5.35752 5.37014 5.37683 5.39294 5.40501 5.46632 5.63748 5.64108 5.65283 5.66241 5.67710 5.71014 49.85892 49.87300 49.88098 49.89836 49.91042 49.94116 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 -0.696597 0.408266 0.274830 0.437478 0.270049 0.271721 -0.704706 0.336047 -0.659404 0.393134 0.407371 0.261228 -0.656893 0.381884 -0.752575 0.294459 -0.682339 0.416045 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.013500 0.038713 -0.005042 -0.004960 -0.020638 0.005427 -0.00000 -5.12031649e-02 1.01906040e+00 -1.95626121e-01 5.60380517e+01 9.06855834e-01 5.44587054e+01 3.50361706e-01 7.87489890e-01 4.72995840e+01 -2.6427 -0.0006 -0.0004 0.0006 2.3766 3.5448 32.8415 37.2726 55.7502 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 32.8400 37.2718 55.7497 76.9579 100.2008 166.7183 194.7184 197.7969 215.2065 242.6033 251.9938 261.3037 267.1709 298.7632 302.1572 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3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.3258,-1.3747,.1277;-1.8403,-.7298,.7047;-3.2519,-1.3261,.3797;-.3381,.6288,-1.6722;3.3046,1.1208,-.3534;-.8589,-1.407,-2.6479;-.8854,.501,1.3798;-.5598,1.0059,.6171;1.6445,-.2989,2.2438;2.115,-.0694,1.4155;-.0741,.1938,1.8332;1.8506,-1.2207,2.4219;2.5936,.4878,-.2209;1.802,.8621,-.6596;.1528,1.354,-1.2034;-.0535,2.1705,-1.668;-1.2796,-.6489,-2.2325;-1.7565,-.9956,-1.4378; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.1824947520 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) -0.0133114522 0.000000 0.992228 0.000000 0.961061 1.566497 0.000000 3.347305 3.122878 4.064803 0.000000 6.177407 5.569102 7.036577 3.905152 0.000000 3.139551 3.558386 3.860027 2.316890 5.384153 0.000000 2.675964 1.697809 3.152628 3.103329 4.576569 4.456921 0.000000 3.004261 2.158781 3.569675 2.330653 3.986042 4.070856 0.970973 0.000000 4.625854 3.833837 5.339030 4.486185 3.393679 5.605680 2.790497 3.034379 0.000000 4.804425 4.072537 5.608559 4.004783 2.441478 5.209981 3.054373 2.991314 0.979871 0.000000 3.230904 2.290377 3.810668 3.542089 4.129960 4.822706 0.978882 1.540912 1.834364 2.244070 0.000000 4.767534 4.100295 5.497054 4.997248 3.911462 5.751428 3.396520 3.745034 0.961283 1.551909 2.460056 0.000000 5.271674 4.690296 6.149894 3.274202 0.961140 4.626017 3.829642 3.303656 2.755813 1.793692 3.379703 3.233550 0.000000 4.760457 4.202671 5.604569 2.379000 1.555137 4.022766 3.392976 2.688621 3.130901 2.296003 3.190723 3.719745 0.979323 0.000000 3.919303 3.457737 4.613199 0.993286 3.272749 3.276207 2.911806 1.985700 4.103705 3.568577 3.258612 4.759711 2.770009 1.804900 0.000000 4.577753 4.151428 5.162289 1.567728 3.755927 3.795729 3.573284 2.614184 4.927774 4.384870 4.020706 5.643874 3.454325 2.484289 0.961775 0.000000 2.681699 2.991340 3.342475 1.683137 5.260958 0.961471 3.811345 3.372886 5.358156 5.016606 4.323506 5.638121 4.509980 3.775372 2.668782 3.125832 0.000000 1.708401 2.160630 2.376763 2.169233 5.591976 1.561848 3.307254 3.108194 5.060327 4.897722 3.865827 5.287701 4.754445 4.089005 3.036622 3.602383 0.989473 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2714,-1.4039,-.4111;-1.4443,-1.5177,.1251;-2.9497,-1.9361,.0135;-.878,1.5461,.3373;2.9735,1.8547,-.2292;-2.2389,1.5263,-1.5377;-.03,-1.3528,1.0498;.0326,-.4019,1.2361;2.3539,-1.4778,-.3953;2.448,-.5112,-.5251;.8006,-1.5637,.5768;2.3946,-1.8706,-1.2718;2.2683,1.2735,-.527;1.477,1.5012,.0031;-.0754,1.5558,.9223;-.2679,2.1628,1.6431;-2.2409,1.2701,-.611;-2.3831,.2911,-.5928; 1.8701796 1.1585322 0.8508628 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.12D-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 -458.843777744627 -458.843777745 1 4.573820539079e+02 -1.659960562594e+03 4.565655476422e+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. PT25.500S Fri Sep 30 02:30:10 2022 -19.14406 -19.13338 -19.13108 -19.12059 -19.11953 -19.10706 -1.03792 -1.02419 -1.01862 -1.01010 -1.00562 -0.99027 -0.56127 -0.55064 -0.54488 -0.53495 -0.53080 -0.51729 -0.44691 -0.42028 -0.40966 -0.39564 -0.38230 -0.36100 -0.34147 -0.32982 -0.32840 -0.32015 -0.31605 -0.30402 -0.00149 0.03009 0.03835 0.05319 0.05775 0.09900 0.10658 0.11716 0.11914 0.13154 0.13983 0.14397 0.15930 0.16401 0.17569 0.18066 0.19909 0.20400 0.21445 0.21720 0.22788 0.23434 0.24110 0.24563 0.26503 0.26919 0.27602 0.27704 0.29000 0.29690 0.31776 0.32815 0.34445 0.35216 0.42376 0.44439 0.48224 0.49176 0.49838 0.50563 0.52806 0.54725 0.57617 0.58392 0.59768 0.61300 0.61606 0.64047 0.91302 0.93295 0.94203 0.95080 0.96402 0.98656 0.99055 1.00482 1.01553 1.01907 1.04033 1.05833 1.06152 1.07325 1.08325 1.08732 1.09747 1.11145 1.20759 1.23728 1.25342 1.26936 1.27102 1.28234 1.30786 1.33245 1.33843 1.35695 1.36195 1.37032 1.40111 1.40983 1.43706 1.45040 1.46520 1.51870 1.54189 1.57298 1.59395 1.61765 1.62571 1.65223 1.67816 1.73401 1.76556 1.78713 1.80371 1.82063 2.01102 2.01296 2.02067 2.02407 2.03179 2.18716 2.28389 2.28615 2.29906 2.31584 2.31754 2.38762 2.46845 2.48766 2.49403 2.49907 2.51095 2.64164 2.67668 2.69797 2.70214 2.70413 2.75094 2.78333 3.06147 3.08359 3.09143 3.09594 3.11576 3.12243 3.13328 3.14180 3.17863 3.18252 3.18787 3.23464 3.28776 3.29942 3.31259 3.31549 3.32635 3.36544 3.65720 3.68157 3.68509 3.72216 3.72705 3.75759 3.87596 3.89174 3.89387 3.90030 3.91688 3.93587 4.96233 4.97216 4.97743 4.98390 5.00472 5.02828 5.35752 5.37014 5.37683 5.39294 5.40501 5.46632 5.63748 5.64108 5.65283 5.66241 5.67710 5.71014 49.85892 49.87300 49.88098 49.89836 49.91042 49.94116 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 -0.696596 0.408266 0.274830 0.437478 0.270049 0.271721 -0.704706 0.336047 -0.659404 0.393134 0.407371 0.261228 -0.656893 0.381884 -0.752575 0.294459 -0.682339 0.416045 -0.00000 -0.1301 2.5902 -0.4972 2.6407 -36.9049 -35.6558 -37.4462 6.2953 -1.5356 5.6164 -0.2359 1.0131 -0.7772 6.2953 -1.5356 5.6164 1.3500 12.2280 -5.1589 1.1232 1.8534 -4.7217 -2.9344 12.4373 0.7673 18.0131 -832.0232 -475.9035 -149.9887 134.7314 -17.1940 36.3027 33.3482 4.0988 22.5691 -190.6963 -159.3729 -95.1123 1.1202 -14.7379 -35.7636 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-211 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8437777 RMSD=2.141e-09 Dipole=0.3866404,0.1529124,-0.9521041 Quadrupole=2.4160152,2.412332,-4.8283472,2.0429143,-1.4828191,-4.1539058 PG=C01 [X(H12O6)] 0 -2.3257929789 -1.374666173 0.127672629 0 -1.8403130836 -0.7298271262 0.7047419739 0 -3.2519475794 -1.3261069296 0.3796999298 0 -0.3380594891 0.6288175526 -1.6721651752 0 3.3046216751 1.1207934038 -0.353437698 0 -0.8588658984 -1.4070263379 -2.6479102002 0 -0.8854463827 0.5010420764 1.3798324212 0 -0.5597618855 1.0059250854 0.6170665582 0 1.644494509 -0.2988570432 2.243796729 0 2.1149728344 -0.0694028636 1.4154561463 0 -0.0741153748 0.1937520476 1.833180197 0 1.8505893441 -1.2207388749 2.4219093155 0 2.5935679717 0.487836215 -0.2209304167 0 1.8020289272 0.8621166063 -0.6596258944 0 0.1527891534 1.3540365773 -1.2033981958 0 -0.0535150843 2.1705012855 -1.6679791965 0 -1.2796155572 -0.648870736 -2.2324635903 0 -1.7565356939 -0.9955565734 -1.4378482962 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.3258,-1.3747,.1277;-1.8403,-.7298,.7047;-3.2519,-1.3261,.3797;-.3381,.6288,-1.6722;3.3046,1.1208,-.3534;-.8589,-1.407,-2.6479;-.8854,.501,1.3798;-.5598,1.0059,.6171;1.6445,-.2989,2.2438;2.115,-.0694,1.4155;-.0741,.1938,1.8332;1.8506,-1.2207,2.4219;2.5936,.4878,-.2209;1.802,.8621,-.6596;.1528,1.354,-1.2034;-.0535,2.1705,-1.668;-1.2796,-.6489,-2.2325;-1.7565,-.9956,-1.4378; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.1824947520 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) -0.0133114522 0.000000 0.992228 0.000000 0.961061 1.566497 0.000000 3.347305 3.122878 4.064803 0.000000 6.177407 5.569102 7.036577 3.905152 0.000000 3.139551 3.558386 3.860027 2.316890 5.384153 0.000000 2.675964 1.697809 3.152628 3.103329 4.576569 4.456921 0.000000 3.004261 2.158781 3.569675 2.330653 3.986042 4.070856 0.970973 0.000000 4.625854 3.833837 5.339030 4.486185 3.393679 5.605680 2.790497 3.034379 0.000000 4.804425 4.072537 5.608559 4.004783 2.441478 5.209981 3.054373 2.991314 0.979871 0.000000 3.230904 2.290377 3.810668 3.542089 4.129960 4.822706 0.978882 1.540912 1.834364 2.244070 0.000000 4.767534 4.100295 5.497054 4.997248 3.911462 5.751428 3.396520 3.745034 0.961283 1.551909 2.460056 0.000000 5.271674 4.690296 6.149894 3.274202 0.961140 4.626017 3.829642 3.303656 2.755813 1.793692 3.379703 3.233550 0.000000 4.760457 4.202671 5.604569 2.379000 1.555137 4.022766 3.392976 2.688621 3.130901 2.296003 3.190723 3.719745 0.979323 0.000000 3.919303 3.457737 4.613199 0.993286 3.272749 3.276207 2.911806 1.985700 4.103705 3.568577 3.258612 4.759711 2.770009 1.804900 0.000000 4.577753 4.151428 5.162289 1.567728 3.755927 3.795729 3.573284 2.614184 4.927774 4.384870 4.020706 5.643874 3.454325 2.484289 0.961775 0.000000 2.681699 2.991340 3.342475 1.683137 5.260958 0.961471 3.811345 3.372886 5.358156 5.016606 4.323506 5.638121 4.509980 3.775372 2.668782 3.125832 0.000000 1.708401 2.160630 2.376763 2.169233 5.591976 1.561848 3.307254 3.108194 5.060327 4.897722 3.865827 5.287701 4.754445 4.089005 3.036622 3.602383 0.989473 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2714,-1.4039,-.4111;-1.4443,-1.5177,.1251;-2.9497,-1.9361,.0135;-.878,1.5461,.3373;2.9735,1.8547,-.2292;-2.2389,1.5263,-1.5377;-.03,-1.3528,1.0498;.0326,-.4019,1.2361;2.3539,-1.4778,-.3953;2.448,-.5112,-.5251;.8006,-1.5637,.5768;2.3946,-1.8706,-1.2718;2.2683,1.2735,-.527;1.477,1.5012,.0031;-.0754,1.5558,.9223;-.2679,2.1628,1.6431;-2.2409,1.2701,-.611;-2.3831,.2911,-.5928; 1.8701796 1.1585322 0.8508628 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.12D-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 -458.843777744627 -458.843777745 1 4.573820539079e+02 -1.659960562594e+03 4.565655476422e+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 7.4033 167.47 0.0186 0.000 30 31 0.69580 -458.571712194 2 Singlet-A 7.7223 160.55 0.0541 0.000 27 31 -0.12002 29 31 0.64174 29 33 -0.13738 30 32 -0.11086 3 Singlet-A 7.8302 158.34 0.0420 0.000 27 31 0.17441 28 31 0.61075 28 32 -0.15708 28 33 -0.11876 29 31 0.13728 29 32 -0.12134 4 Singlet-A 7.8580 157.78 0.0494 0.000 26 31 0.17231 27 31 0.59571 27 32 0.17092 28 31 -0.21312 5 Singlet-A 7.9586 155.79 0.0644 0.000 26 31 0.63059 26 32 -0.18563 27 31 -0.19622 27 32 0.10228 6 Singlet-A 8.1438 152.24 0.0768 0.000 25 31 0.66496 25 33 0.13989 7 Singlet-A 8.3183 149.05 0.0110 0.000 29 31 0.19420 29 33 0.18400 30 32 0.55472 30 33 -0.24866 30 35 0.13993 8 Singlet-A 8.4146 147.34 0.0148 0.000 28 31 0.10075 28 33 0.10582 29 32 0.22918 29 35 0.14795 30 32 0.35869 30 33 0.48428 9 Singlet-A 8.5337 145.29 0.0184 0.000 28 31 0.21588 28 32 0.40701 28 33 0.26883 28 35 0.23850 29 32 0.22475 29 33 0.20565 30 32 -0.12737 30 33 -0.10864 10 Singlet-A 8.6107 143.99 0.0124 0.000 28 32 0.13077 28 33 -0.12126 29 32 -0.33797 29 33 0.36912 29 35 -0.10431 30 32 -0.10858 30 33 0.39098 11 Singlet-A 8.7562 141.60 0.0076 0.000 24 31 0.31145 26 31 -0.13488 26 32 -0.29802 26 34 0.17311 27 32 0.15687 28 32 0.22639 29 32 -0.20680 29 33 -0.24829 30 34 0.11645 12 Singlet-A 8.7931 141.00 0.0076 0.000 26 31 -0.10498 26 32 0.17794 27 31 -0.20540 27 32 0.55521 27 34 0.17698 27 35 -0.16583 13 Singlet-A 8.8254 140.49 0.0121 0.000 26 31 0.14680 26 32 0.41357 26 33 0.10464 26 34 -0.17218 27 34 0.10689 28 32 0.15512 28 33 0.14091 29 32 -0.30436 29 33 -0.19048 30 35 -0.14796 14 Singlet-A 8.9070 139.20 0.0149 0.000 24 31 0.53972 26 32 0.15919 28 33 -0.17384 29 32 0.28818 15 Singlet-A 8.9595 138.38 0.0101 0.000 24 31 0.15144 28 32 -0.34963 28 33 0.26916 28 34 0.14206 28 35 0.10610 29 33 0.14058 29 34 0.13580 29 35 0.11958 30 34 0.40953 16 Singlet-A 9.0202 137.45 0.0068 0.000 24 31 -0.18010 28 32 0.23197 28 33 -0.26906 28 34 -0.14329 30 34 0.52785 17 Singlet-A 9.1142 136.03 0.0004 0.000 29 33 -0.25700 30 35 0.62344 18 Singlet-A 9.1477 135.54 0.0173 0.000 23 31 -0.10315 25 33 0.16567 25 34 -0.10342 26 33 0.16322 27 33 0.59267 27 35 -0.15463 19 Singlet-A 9.2533 133.99 0.0091 0.000 26 32 -0.12228 26 33 0.55006 26 35 0.13321 27 33 -0.19200 28 33 -0.19900 28 34 0.16315 28 35 0.11518 29 35 0.10184 20 Singlet-A 9.2637 133.84 0.0031 0.000 25 32 0.18080 25 33 -0.19978 26 33 -0.22999 27 33 0.15113 28 33 -0.29707 28 34 0.29869 28 35 0.26405 29 33 -0.11866 29 34 0.20424 29 35 0.11593 PT1297.200S Fri Sep 30 02:33:13 2022 -19.14406 -19.13338 -19.13108 -19.12059 -19.11953 -19.10706 -1.03792 -1.02419 -1.01862 -1.01010 -1.00562 -0.99027 -0.56127 -0.55064 -0.54488 -0.53495 -0.53080 -0.51729 -0.44691 -0.42028 -0.40966 -0.39564 -0.38230 -0.36100 -0.34147 -0.32982 -0.32840 -0.32015 -0.31605 -0.30402 -0.00149 0.03009 0.03835 0.05319 0.05775 0.09900 0.10658 0.11716 0.11914 0.13154 0.13983 0.14397 0.15930 0.16401 0.17569 0.18066 0.19909 0.20400 0.21445 0.21720 0.22788 0.23434 0.24110 0.24563 0.26503 0.26919 0.27602 0.27704 0.29000 0.29690 0.31776 0.32815 0.34445 0.35216 0.42376 0.44439 0.48224 0.49176 0.49838 0.50563 0.52806 0.54725 0.57617 0.58392 0.59768 0.61300 0.61606 0.64047 0.91302 0.93295 0.94203 0.95080 0.96402 0.98656 0.99055 1.00482 1.01553 1.01907 1.04033 1.05833 1.06152 1.07325 1.08325 1.08732 1.09747 1.11145 1.20759 1.23728 1.25342 1.26936 1.27102 1.28234 1.30786 1.33245 1.33843 1.35695 1.36195 1.37032 1.40111 1.40983 1.43706 1.45040 1.46520 1.51870 1.54189 1.57298 1.59395 1.61765 1.62571 1.65223 1.67816 1.73401 1.76556 1.78713 1.80371 1.82063 2.01102 2.01296 2.02067 2.02407 2.03179 2.18716 2.28389 2.28615 2.29906 2.31584 2.31754 2.38762 2.46845 2.48766 2.49403 2.49907 2.51095 2.64164 2.67668 2.69797 2.70214 2.70413 2.75094 2.78333 3.06147 3.08359 3.09143 3.09594 3.11576 3.12243 3.13328 3.14180 3.17863 3.18252 3.18787 3.23464 3.28776 3.29942 3.31259 3.31549 3.32635 3.36544 3.65720 3.68157 3.68509 3.72216 3.72705 3.75759 3.87596 3.89174 3.89387 3.90030 3.91688 3.93587 4.96233 4.97216 4.97743 4.98390 5.00472 5.02828 5.35752 5.37014 5.37683 5.39294 5.40501 5.46632 5.63748 5.64108 5.65283 5.66241 5.67710 5.71014 49.85892 49.87300 49.88098 49.89836 49.91042 49.94116 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 -0.696596 0.408266 0.274830 0.437478 0.270049 0.271721 -0.704706 0.336047 -0.659404 0.393134 0.407371 0.261228 -0.656893 0.381884 -0.752575 0.294459 -0.682339 0.416045 0.00000 -0.1301 2.5902 -0.4972 2.6407 -36.9049 -35.6558 -37.4462 6.2953 -1.5356 5.6164 -0.2359 1.0131 -0.7772 6.2953 -1.5356 5.6164 1.3500 12.2280 -5.1589 1.1232 1.8534 -4.7217 -2.9344 12.4373 0.7673 18.0131 -832.0232 -475.9035 -149.9887 134.7314 -17.1940 36.3027 33.3482 4.0988 22.5691 -190.6963 -159.3729 -95.1123 1.1202 -14.7379 -35.7636 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-211 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8437777 RMSD=2.141e-09 PG=C01 [X(H12O6)] 0 -2.3257929789 -1.374666173 0.127672629 0 -1.8403130836 -0.7298271262 0.7047419739 0 -3.2519475794 -1.3261069296 0.3796999298 0 -0.3380594891 0.6288175526 -1.6721651752 0 3.3046216751 1.1207934038 -0.353437698 0 -0.8588658984 -1.4070263379 -2.6479102002 0 -0.8854463827 0.5010420764 1.3798324212 0 -0.5597618855 1.0059250854 0.6170665582 0 1.644494509 -0.2988570432 2.243796729 0 2.1149728344 -0.0694028636 1.4154561463 0 -0.0741153748 0.1937520476 1.833180197 0 1.8505893441 -1.2207388749 2.4219093155 0 2.5935679717 0.487836215 -0.2209304167 0 1.8020289272 0.8621166063 -0.6596258944 0 0.1527891534 1.3540365773 -1.2033981958 0 -0.0535150843 2.1705012855 -1.6679791965 0 -1.2796155572 -0.648870736 -2.2324635903 0 -1.7565356939 -0.9955565734 -1.4378482962 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.3258,-1.3747,.1277;-1.8403,-.7298,.7047;-3.2519,-1.3261,.3797;-.3381,.6288,-1.6722;3.3046,1.1208,-.3534;-.8589,-1.407,-2.6479;-.8854,.501,1.3798;-.5598,1.0059,.6171;1.6445,-.2989,2.2438;2.115,-.0694,1.4155;-.0741,.1938,1.8332;1.8506,-1.2207,2.4219;2.5936,.4878,-.2209;1.802,.8621,-.6596;.1528,1.354,-1.2034;-.0535,2.1705,-1.668;-1.2796,-.6489,-2.2325;-1.7565,-.9956,-1.4378; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 287.1824947520 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) -0.0133114522 0.000000 0.992228 0.000000 0.961061 1.566497 0.000000 3.347305 3.122878 4.064803 0.000000 6.177407 5.569102 7.036577 3.905152 0.000000 3.139551 3.558386 3.860027 2.316890 5.384153 0.000000 2.675964 1.697809 3.152628 3.103329 4.576569 4.456921 0.000000 3.004261 2.158781 3.569675 2.330653 3.986042 4.070856 0.970973 0.000000 4.625854 3.833837 5.339030 4.486185 3.393679 5.605680 2.790497 3.034379 0.000000 4.804425 4.072537 5.608559 4.004783 2.441478 5.209981 3.054373 2.991314 0.979871 0.000000 3.230904 2.290377 3.810668 3.542089 4.129960 4.822706 0.978882 1.540912 1.834364 2.244070 0.000000 4.767534 4.100295 5.497054 4.997248 3.911462 5.751428 3.396520 3.745034 0.961283 1.551909 2.460056 0.000000 5.271674 4.690296 6.149894 3.274202 0.961140 4.626017 3.829642 3.303656 2.755813 1.793692 3.379703 3.233550 0.000000 4.760457 4.202671 5.604569 2.379000 1.555137 4.022766 3.392976 2.688621 3.130901 2.296003 3.190723 3.719745 0.979323 0.000000 3.919303 3.457737 4.613199 0.993286 3.272749 3.276207 2.911806 1.985700 4.103705 3.568577 3.258612 4.759711 2.770009 1.804900 0.000000 4.577753 4.151428 5.162289 1.567728 3.755927 3.795729 3.573284 2.614184 4.927774 4.384870 4.020706 5.643874 3.454325 2.484289 0.961775 0.000000 2.681699 2.991340 3.342475 1.683137 5.260958 0.961471 3.811345 3.372886 5.358156 5.016606 4.323506 5.638121 4.509980 3.775372 2.668782 3.125832 0.000000 1.708401 2.160630 2.376763 2.169233 5.591976 1.561848 3.307254 3.108194 5.060327 4.897722 3.865827 5.287701 4.754445 4.089005 3.036622 3.602383 0.989473 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2714,-1.4039,-.4111;-1.4443,-1.5177,.1251;-2.9497,-1.9361,.0135;-.878,1.5461,.3373;2.9735,1.8547,-.2292;-2.2389,1.5263,-1.5377;-.03,-1.3528,1.0498;.0326,-.4019,1.2361;2.3539,-1.4778,-.3953;2.448,-.5112,-.5251;.8006,-1.5637,.5768;2.3946,-1.8706,-1.2718;2.2683,1.2735,-.527;1.477,1.5012,.0031;-.0754,1.5558,.9223;-.2679,2.1628,1.6431;-2.2409,1.2701,-.611;-2.3831,.2911,-.5928; 1.8701796 1.1585322 0.8508628 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 342 RedAO= T EigKep= 3.55D-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 -458.848637658122 -458.862723240543 -0.014085582421 -458.862813137372 -0.000089896830 -458.862861007372 -0.000047870000 -458.862873620447 -0.000012613076 -458.862873737966 -0.000000117518 -458.862873765108 -0.000000027143 -458.862873767970 -0.000000002861 -458.862873768003 -0.000000000033 -458.862873768 9 4.573289818542e+02 -1.660017618059e+03 4.566565791372e+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. PT456.500S Fri Sep 30 02:34:16 2022 -19.14208 -19.13227 -19.13008 -19.11980 -19.11916 -19.10673 -1.03534 -1.02191 -1.01631 -1.00808 -1.00359 -0.98843 -0.55847 -0.54828 -0.54246 -0.53297 -0.52866 -0.51565 -0.44586 -0.41988 -0.40920 -0.39516 -0.38249 -0.36131 -0.34026 -0.32935 -0.32790 -0.31991 -0.31601 -0.30430 -0.00199 0.02938 0.03746 0.05232 0.05651 0.09791 0.10663 0.11698 0.11926 0.13057 0.13917 0.14288 0.15872 0.16283 0.17416 0.17879 0.19752 0.20226 0.21324 0.21383 0.22605 0.22975 0.23811 0.24349 0.26200 0.26570 0.27112 0.27528 0.28617 0.29463 0.31214 0.32158 0.33770 0.34157 0.40622 0.42142 0.46388 0.47111 0.47731 0.48215 0.49395 0.49896 0.52557 0.52801 0.54300 0.54953 0.55652 0.56791 0.58478 0.62512 0.63991 0.67475 0.68978 0.69548 0.70096 0.72750 0.74056 0.74195 0.75709 0.78232 0.79299 0.81279 0.82025 0.83083 0.83407 0.84113 0.85675 0.85843 0.87145 0.88516 0.89868 0.91964 0.92686 0.93648 0.94744 0.96384 0.98151 0.99364 0.99718 1.02309 1.03371 1.03593 1.05318 1.05809 1.06199 1.07472 1.09012 1.10537 1.10855 1.11784 1.12453 1.13783 1.14023 1.15289 1.17922 1.18679 1.19595 1.21205 1.21929 1.24367 1.25693 1.27635 1.29112 1.30654 1.32752 1.35184 1.36251 1.38568 1.39734 1.42384 1.45477 1.46933 1.48604 1.50588 1.52408 1.53368 1.56049 1.56250 1.56765 1.61203 1.61392 1.65317 1.66187 1.68179 1.73464 1.76590 1.79610 1.83791 1.84867 1.90266 2.00067 2.03027 2.10142 2.15321 2.18146 2.19381 2.22628 2.28624 2.67894 2.69723 2.70951 2.72028 2.73522 2.74072 2.77069 2.80140 2.81463 2.86266 2.88297 2.94506 3.04157 3.06426 3.12667 3.13835 3.16748 3.17255 3.19507 3.23739 3.25102 3.26714 3.30781 3.32212 3.32884 3.33595 3.34888 3.38498 3.38987 3.39505 3.41790 3.42996 3.43310 3.44378 3.47158 3.47578 3.50494 3.50634 3.51420 3.53190 3.56221 3.58669 3.74589 3.76461 3.77214 3.79203 3.83223 3.94841 3.98114 4.00207 4.01433 4.03538 4.03656 4.10407 4.11627 4.16162 4.17766 4.18300 4.21159 4.25331 4.29288 4.30844 4.32451 4.33710 4.35186 4.36842 4.62215 4.63116 4.63741 4.63923 4.64651 4.73364 4.80464 4.82297 4.83348 4.84365 4.86157 4.87589 5.07385 5.07774 5.09060 5.11091 5.11879 5.11985 5.12761 5.13906 5.15037 5.16539 5.18946 5.23446 5.25427 5.26540 5.27166 5.27866 5.31445 5.32334 5.34354 5.36185 5.38107 5.39093 5.40740 5.41763 5.45002 5.46347 5.47074 5.47937 5.49028 5.51654 5.52934 5.56139 5.57637 5.58139 5.58972 5.59408 5.59920 5.62123 5.65309 5.69516 5.71879 5.74006 5.77603 5.77988 5.78696 5.81451 5.83238 5.89650 6.91854 6.93327 6.94699 6.98004 6.99105 6.99194 7.01099 7.02562 7.05016 7.06540 7.07862 7.13037 14.35152 14.35557 14.36355 14.36645 14.36924 14.39453 14.39819 14.40097 14.40632 14.41670 14.42159 14.43263 14.43470 14.45103 14.46119 14.47403 14.49060 14.49561 14.65346 14.65949 14.66308 14.67042 14.67248 14.69081 15.04193 15.05145 15.05907 15.06547 15.07605 15.09895 49.98531 49.99671 50.00267 50.01365 50.02706 50.05983 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 -0.730602 0.487462 0.233999 0.496936 0.233627 0.228705 -0.743865 0.339221 -0.663818 0.438094 0.419495 0.224376 -0.668057 0.420162 -0.732371 0.247130 -0.701973 0.471481 -0.00000 -0.1350 2.4364 -0.4713 2.4853 -36.6023 -35.3392 -37.1701 5.8787 -1.4346 5.3325 -0.2317 1.0313 -0.7996 5.8787 -1.4346 5.3325 1.1550 11.1228 -5.0512 1.1059 1.6777 -4.6189 -2.8984 11.9761 0.9753 17.0072 -828.3939 -475.1055 -148.8893 130.0181 -16.1902 32.7824 31.9161 3.8769 21.7803 -188.2274 -159.1064 -93.9552 0.5957 -14.0406 -34.2507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-211 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8628738 RMSD=8.225e-09 Dipole=0.3598893,0.141402,-0.8980718 Quadrupole=2.2347338,2.2537043,-4.4884381,1.9442867,-1.3785674,-3.9563825 PG=C01 [X(H12O6)] 0 -2.3257929789 -1.374666173 0.127672629 0 -1.8403130836 -0.7298271262 0.7047419739 0 -3.2519475794 -1.3261069296 0.3796999298 0 -0.3380594891 0.6288175526 -1.6721651752 0 3.3046216751 1.1207934038 -0.353437698 0 -0.8588658984 -1.4070263379 -2.6479102002 0 -0.8854463827 0.5010420764 1.3798324212 0 -0.5597618855 1.0059250854 0.6170665582 0 1.644494509 -0.2988570432 2.243796729 0 2.1149728344 -0.0694028636 1.4154561463 0 -0.0741153748 0.1937520476 1.833180197 0 1.8505893441 -1.2207388749 2.4219093155 0 2.5935679717 0.487836215 -0.2209304167 0 1.8020289272 0.8621166063 -0.6596258944 0 0.1527891534 1.3540365773 -1.2033981958 0 -0.0535150843 2.1705012855 -1.6679791965 0 -1.2796155572 -0.648870736 -2.2324635903 0 -1.7565356939 -0.9955565734 -1.4378482962