Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF107 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5027,2.2557,-.403;-.6237,2.0889,.0252;-2.0337,2.6709,.2825;1.7486,.831,-2.1022;-.7827,-1.8014,.3099;-1.4554,-1.2129,-.1273;-2.5408,-.1759,-.8046;-2.4929,-.3111,-1.7556;-1.2432,-2.6173,.5308;-2.1736,.7318,-.6606;2.2559,.5786,-1.325;2.0393,-.3716,-1.1891;1.6428,-2.0367,-.899;2.2154,-2.2735,-.1642;.7473,-1.9887,-.5024;.2274,-.3431,2.3831;-.1585,-.915,1.6864;-.5332,-.0249,2.8777;.8663,1.7752,.7217;1.3849,1.3597,-.0007;.673,1.043,1.3434; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071492/Gau-19620.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071492/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #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 7H2O-solo/ CONF107 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 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 -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 R20 R21 R22 1 1 1 2 4 5 5 5 5 6 7 7 11 11 12 13 13 16 16 16 19 19 2 3 10 19 11 6 9 15 17 7 8 10 12 20 13 14 15 17 18 21 20 21 0.9918 0.9614 1.6849 1.6744 0.9618 0.995 0.9625 1.7424 1.7522 1.6468 0.9618 0.9897 0.9841 1.767 1.736 0.9611 0.9806 0.9805 0.9614 1.7891 0.9816 0.9798 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 6 9 9 15 6 6 8 4 4 12 12 12 14 17 17 18 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 10 10 9 15 17 15 17 17 8 10 10 12 20 20 14 15 15 18 21 21 20 21 21 104.7356 105.4735 106.2396 106.1865 116.8965 106.6659 115.8454 114.7744 96.187 106.5798 105.851 104.7317 104.4116 103.2781 102.406 103.1778 103.2485 104.2944 104.3163 97.8714 103.8638 104.0779 103.2004 104.7631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 5 1 11 5 5 11 16 1 5 1 11 5 5 11 16 2 6 10 12 15 17 20 21 2 6 10 12 15 17 20 21 19 7 7 13 13 16 19 19 19 7 7 13 13 16 19 19 5 4 4 1 19 1 5 7 5 4 4 1 19 1 5 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.9669 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 178.972 178.6215 179.0523 175.5821 174.9739 178.0402 175.5403 178.9916 182.6953 178.8178 181.5977 177.0631 184.195 181.4158 180.8494 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 D34 D35 D36 D37 D38 2 2 3 3 3 3 10 10 9 9 15 15 17 17 6 6 9 9 17 17 6 6 9 9 15 15 4 4 20 20 4 4 12 12 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 16 16 16 16 7 7 7 7 19 19 19 19 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 6 8 6 8 20 21 20 21 8 10 8 10 8 10 12 14 12 14 12 14 18 21 18 21 18 21 14 15 14 15 2 21 2 21 2 20 2 20 3.7526 -108.2988 -106.9397 141.009 -179.6045 71.3918 68.4548 -40.5489 -92.659 156.3543 39.6512 -71.3355 144.77 33.7833 48.6521 154.9803 176.6941 -76.9778 -62.6071 43.721 51.3763 -54.1857 -66.4983 -172.0603 171.0794 65.5174 175.6912 -76.1481 -77.0572 31.1035 18.1693 125.6026 -89.8038 17.6295 55.1865 -52.4091 -51.2836 -158.8792 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 382.6337983096 21 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= 238 RedAO= T EigKep= 2.53D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 54 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00046 0.00238 0.00305 0.00421 0.00486 0.00580 0.00646 0.00874 0.01031 0.01150 0.01251 0.01458 0.01521 0.01738 0.01950 0.02085 0.02220 0.02593 0.03739 0.04041 0.04264 0.04608 0.04956 0.05105 0.05541 0.05889 0.06233 0.06445 0.06564 0.06831 0.07076 0.07457 0.07526 0.07769 0.07966 0.08457 0.09041 0.09074 0.09775 0.10996 0.12250 0.16453 0.46343 0.47320 0.48117 0.48812 0.49375 0.49626 0.50933 0.52038 0.54906 0.55093 0.55112 0.55241 0.55515 0.63536 -1.12827186e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A35 A36 A37 A38 A39 A40 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 D34 D35 D36 D37 D38 1.87013 1.82339 3.29251 3.27655 1.82364 1.87090 1.82424 3.36657 3.36346 3.24794 1.82389 1.86602 1.86133 3.40574 3.34803 1.82401 1.85723 1.85707 1.82376 3.42761 1.85591 1.85473 1.84072 1.87019 1.94206 1.85341 1.97485 1.88758 2.01603 2.04467 1.68562 1.93896 1.85465 1.83806 1.83421 1.90681 1.79298 1.88878 1.88286 1.83065 1.83541 1.74849 1.92185 1.80693 1.83567 1.82827 3.10608 3.09232 3.12906 3.12806 3.09551 3.05526 3.08817 3.08651 3.08269 3.20815 3.09569 3.19631 3.15165 3.26495 3.15991 3.17714 -0.09040 -2.14737 -2.08663 2.13958 -2.86191 1.51544 1.33937 -0.56647 -1.41475 2.88557 0.84409 -1.13877 2.66104 0.67818 1.03238 3.03541 -3.10307 -1.10005 -0.93186 1.07116 1.06697 -0.91395 -1.05206 -3.03298 3.08944 1.10852 2.62081 -1.70082 -1.66843 0.29313 0.50591 2.41114 -1.42599 0.47924 0.83154 -1.04970 -1.08818 -2.96942 0.00009 0.00002 0.00000 0.00002 0.00004 0.00011 -0.00007 -0.00007 -0.00007 0.00007 -0.00005 0.00006 -0.00005 0.00001 -0.00001 0.00009 0.00010 -0.00006 -0.00012 0.00001 -0.00001 -0.00020 -0.00004 0.00013 -0.00004 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00006 0.00009 0.00002 0.00002 -0.00003 -0.00005 -0.00001 0.00003 0.00008 0.00003 0.00002 -0.00003 -0.00004 0.00005 0.00003 -0.00013 0.00002 -0.00011 0.00012 -0.00010 0.00006 0.00001 -0.00002 0.00000 0.00006 -0.00012 0.00006 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00005 0.00000 -0.00004 0.00000 -0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00006 -0.00005 0.00005 -0.00005 -0.00000 -0.00004 0.00001 0.00003 0.00005 -0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00007 -0.00015 0.00008 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00014 0.00006 -0.00000 -0.00014 0.00013 0.00005 0.00004 -0.00008 -0.00001 0.00010 0.00000 0.00000 0.00001 -0.00003 0.00014 0.00005 0.00003 -0.00001 -0.00000 0.00010 -0.00005 0.00000 0.00001 -0.00014 0.00006 -0.00010 0.00006 -0.00019 0.00007 0.00003 -0.00005 -0.00004 0.00004 -0.00005 0.00001 0.00005 -0.00012 -0.00004 0.00001 0.00043 0.00043 0.00032 0.00032 -0.00024 -0.00021 -0.00036 -0.00033 -0.00036 -0.00042 -0.00039 -0.00045 -0.00047 -0.00053 -0.00019 -0.00002 -0.00025 -0.00009 -0.00023 -0.00006 0.00039 0.00027 0.00028 0.00017 0.00025 0.00013 0.00015 0.00029 0.00017 0.00030 -0.00023 -0.00023 -0.00023 -0.00023 0.00016 0.00022 0.00014 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00007 -0.00015 0.00008 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00014 0.00006 -0.00000 -0.00014 0.00013 0.00005 0.00004 -0.00008 -0.00001 0.00010 0.00000 0.00000 0.00001 -0.00003 0.00014 0.00005 0.00003 -0.00001 0.00000 0.00010 -0.00005 0.00000 0.00001 -0.00014 0.00006 -0.00010 0.00006 -0.00019 0.00007 0.00003 -0.00005 -0.00004 0.00004 -0.00005 0.00001 0.00005 -0.00012 -0.00004 0.00001 0.00043 0.00043 0.00032 0.00032 -0.00024 -0.00021 -0.00036 -0.00033 -0.00036 -0.00042 -0.00039 -0.00045 -0.00047 -0.00053 -0.00019 -0.00002 -0.00025 -0.00009 -0.00023 -0.00006 0.00039 0.00027 0.00028 0.00017 0.00025 0.00013 0.00015 0.00028 0.00017 0.00030 -0.00024 -0.00023 -0.00023 -0.00023 0.00016 0.00022 0.00014 0.00020 1.87013 1.82339 3.29252 3.27657 1.82365 1.87090 1.82424 3.36650 3.36331 3.24802 1.82388 1.86602 1.86133 3.40575 3.34801 1.82401 1.85724 1.85708 1.82376 3.42761 1.85591 1.85472 1.84072 1.87033 1.94212 1.85340 1.97471 1.88772 2.01607 2.04471 1.68554 1.93894 1.85475 1.83806 1.83421 1.90682 1.79296 1.88892 1.88291 1.83068 1.83541 1.74849 1.92194 1.80688 1.83567 1.82827 3.10594 3.09238 3.12896 3.12812 3.09533 3.05532 3.08820 3.08647 3.08265 3.20820 3.09563 3.19632 3.15170 3.26483 3.15988 3.17715 -0.08997 -2.14695 -2.08631 2.13991 -2.86214 1.51523 1.33901 -0.56680 -1.41512 2.88515 0.84370 -1.13923 2.66058 0.67765 1.03219 3.03538 -3.10332 -1.10013 -0.93209 1.07110 1.06736 -0.91368 -1.05177 -3.03281 3.08969 1.10865 2.62096 -1.70054 -1.66826 0.29343 0.50567 2.41090 -1.42623 0.47900 0.83170 -1.04948 -1.08804 -2.96922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000054 0.001143 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.538337e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 5 5 6 7 7 11 11 12 13 13 16 16 16 19 19 2 3 10 19 11 6 9 15 17 7 8 10 12 20 13 14 15 17 18 21 20 21 0.9896 0.9649 1.7423 1.7339 0.965 0.99 0.9653 1.7815 1.7799 1.7187 0.9652 0.9875 0.985 1.8022 1.7717 0.9652 0.9828 0.9827 0.9651 1.8138 0.9821 0.9815 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 6 9 9 15 6 6 8 4 4 12 12 12 14 17 17 18 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 10 10 9 15 17 15 17 17 8 10 10 12 20 20 14 15 15 18 21 21 20 21 21 105.4656 107.1539 111.2718 106.1924 113.1506 108.1506 115.5098 117.151 96.5791 111.094 106.2635 105.313 105.0924 109.2523 102.7304 108.2193 107.8798 104.8884 105.1613 100.1809 110.1137 103.5296 105.1761 104.7519 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 5 1 11 5 5 11 16 1 5 1 11 5 5 11 2 6 10 12 15 17 20 21 2 6 10 12 15 17 20 19 7 7 13 13 16 19 19 19 7 7 13 13 16 19 5 4 4 1 19 1 5 7 5 4 4 1 19 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.9652 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.177 179.2822 179.2245 177.3599 175.0532 176.939 176.8441 176.6253 183.8137 177.3698 183.1348 180.5763 187.0677 181.0498 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 D34 D35 D36 D37 2 2 3 3 3 3 10 10 9 9 15 15 17 17 6 6 9 9 17 17 6 6 9 9 15 15 4 4 20 20 4 4 12 12 17 17 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 16 16 16 7 7 7 7 19 19 19 19 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 6 8 6 8 20 21 20 21 8 10 8 10 8 10 12 14 12 14 12 14 18 21 18 21 18 21 14 15 14 15 2 21 2 21 2 20 2 -5.1794 -123.0354 -119.5549 122.5891 -163.9752 86.8283 76.74 -32.4565 -81.0594 165.3309 48.3628 -65.2469 152.4666 38.857 59.1512 173.916 -177.7929 -63.0281 -53.3916 61.3732 61.133 -52.3654 -60.2784 -173.7769 177.012 63.5135 150.1611 -97.4499 -95.5938 16.7952 28.9862 138.1479 -81.7034 27.4582 47.6438 -60.1431 -62.3483 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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) -0.0169948922 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5027,2.2557,-.403;-.6237,2.0889,.0252;-2.0337,2.6709,.2825;1.7486,.831,-2.1022;-.7827,-1.8014,.3099;-1.4554,-1.2129,-.1273;-2.5408,-.1759,-.8046;-2.4929,-.3111,-1.7556;-1.2432,-2.6173,.5308;-2.1736,.7318,-.6606;2.2559,.5786,-1.325;2.0393,-.3716,-1.1891;1.6428,-2.0367,-.899;2.2154,-2.2735,-.1642;.7473,-1.9887,-.5024;.2274,-.3431,2.3831;-.1585,-.915,1.6864;-.5332,-.0249,2.8777;.8663,1.7752,.7217;1.3849,1.3597,-.0007;.673,1.043,1.3433; 0.000000 0.991818 0.000000 0.961436 1.546984 0.000000 3.935469 3.425785 4.835120 0.000000 4.181729 3.903957 4.644113 4.376747 0.000000 3.479820 3.408295 3.947935 4.282950 0.995036 0.000000 2.674292 3.081095 3.089253 4.593147 2.641089 1.646839 0.000000 3.065723 3.524917 3.641059 4.406248 3.067956 2.130976 0.961788 0.000000 4.968461 4.773657 5.352781 5.270163 0.962549 1.565434 3.070413 3.479656 0.000000 1.684861 2.171204 2.160819 4.179969 3.048590 2.140567 0.989729 1.545551 3.674481 0.000000 4.217716 3.520753 5.036104 0.961850 4.191744 4.291582 4.883489 4.850574 5.089353 4.481672 0.000000 4.479514 3.823603 5.292640 1.537753 3.500724 3.748073 4.600379 4.567870 4.333098 4.386970 0.984061 0.000000 5.344623 4.797065 6.088929 3.111697 2.720359 3.297523 4.579807 4.562469 3.272729 4.720929 2.719783 1.736020 0.000000 5.864677 5.208317 6.534668 3.689380 3.071893 3.821175 5.237522 5.343394 3.544485 5.342463 3.079521 2.167562 0.961139 0.000000 4.804930 4.334147 5.482944 3.393039 1.742437 2.365343 3.766898 3.857994 2.329142 3.994792 3.089260 2.180725 0.980583 1.533210 0.000000 4.184388 3.492665 4.313869 4.879656 2.728585 3.144906 4.225204 4.952795 3.281167 4.022985 4.326001 4.005533 3.955282 3.763992 3.362257 0.000000 4.028113 3.464011 4.283266 4.586857 1.752190 2.249512 3.525184 4.202608 2.325978 3.504464 4.138642 3.659739 3.344755 3.302370 2.600834 0.980484 0.000000 4.111453 3.551508 4.031670 5.544245 3.132349 3.360298 4.196750 5.038862 3.568307 3.972812 5.079885 4.824524 4.800586 4.675869 4.113538 0.961361 1.533535 0.000000 2.666046 1.674422 3.066817 3.105604 3.959968 3.878130 4.212494 4.666296 4.876583 3.498666 2.748033 3.104182 4.214331 4.358546 3.959784 2.766895 3.036120 3.138023 0.000000 3.050002 2.137011 3.672391 2.197302 3.845465 3.834225 4.291312 4.572568 4.796445 3.673225 1.766995 2.199495 3.522616 3.730449 3.445261 3.149910 3.225281 3.725749 0.981600 0.000000 3.042003 2.124352 3.331944 3.615798 3.358266 3.432479 4.053157 4.632521 4.210734 3.495124 3.137053 3.206412 3.931089 3.956123 3.550177 1.789123 2.154713 2.224735 0.979759 1.553580 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.4672,1.0227,-.5349;-1.6975,1.3416,.0033;-3.2017,.9894,.0845;1.1522,1.8815,-1.8197;.3895,-1.9547,.1445;-.455,-1.8111,-.3618;-1.8705,-1.511,-1.1481;-1.6648,-1.4961,-2.0875;.4654,-2.9052,.2757;-2.1092,-.5761,-.9278;1.6368,1.8833,-.9888;1.9961,.9704,-.9128;2.6071,-.6443,-.7304;3.1396,-.5882,.0678;1.8154,-1.1547,-.4578;.1748,-.404,2.3794;.2565,-1.0183,1.6195;-.6722,-.6272,2.7756;-.3724,1.86,.8859;.3557,1.8897,.2281;-.1653,1.0882,1.4527; 1.1459909 0.9608518 0.8209959 -19.12771 -19.12317 -19.12304 -19.12175 -19.12052 -19.11996 -19.10919 -1.02993 -1.01965 -1.01664 -1.01433 -1.00353 -0.99876 -0.98935 -0.54026 -0.53481 -0.53215 -0.53083 -0.52914 -0.52786 -0.52256 -0.43720 -0.42643 -0.42006 -0.39914 -0.39155 -0.38763 -0.37324 -0.32939 -0.32455 -0.32328 -0.32183 -0.32100 -0.31956 -0.31200 0.00562 0.04598 0.05033 0.05665 0.08133 0.09016 0.10594 0.11633 0.11750 0.13267 0.14037 0.14774 0.15134 0.15938 0.16117 0.17031 0.17812 0.18061 0.19426 0.19605 0.21446 0.21912 0.22667 0.23343 0.23648 0.24198 0.24873 0.25944 0.26888 0.28213 0.28856 0.29472 0.30022 0.30294 0.31743 0.34626 0.35272 0.39990 0.40465 0.42591 0.44710 0.46474 0.48956 0.51570 0.52141 0.52876 0.53858 0.55258 0.57226 0.59176 0.60695 0.62562 0.62926 0.64388 0.66414 0.67558 0.92201 0.93640 0.94688 0.96504 0.98170 0.99248 0.99578 1.01008 1.01983 1.02496 1.04358 1.06056 1.06429 1.07518 1.08481 1.09004 1.10225 1.10572 1.11435 1.13516 1.14985 1.20269 1.22179 1.24123 1.26224 1.28294 1.28632 1.29676 1.32190 1.32551 1.33831 1.36496 1.38056 1.39621 1.40405 1.42152 1.43037 1.45063 1.46780 1.48212 1.48580 1.54768 1.58192 1.59111 1.60795 1.62512 1.65603 1.66054 1.67086 1.69341 1.71431 1.75974 1.77216 1.78566 1.83055 1.83780 2.01608 2.02780 2.03137 2.04161 2.04572 2.06383 2.27867 2.31149 2.32095 2.33119 2.34614 2.39890 2.41883 2.45720 2.59303 2.61052 2.62149 2.64010 2.64794 2.66038 2.71599 2.73378 2.74273 2.77070 2.79158 2.81573 2.83152 2.86609 3.06569 3.07523 3.08373 3.09210 3.09976 3.10968 3.11854 3.12835 3.13168 3.14807 3.17035 3.17147 3.18154 3.19960 3.29753 3.30285 3.31111 3.33064 3.33171 3.34735 3.35758 3.64232 3.69331 3.69928 3.72379 3.73408 3.75443 3.76955 3.89143 3.90472 3.90668 3.92693 3.93620 3.95104 3.96132 4.98517 5.00441 5.00586 5.01601 5.02878 5.04186 5.05078 5.38585 5.39670 5.40068 5.40588 5.41730 5.45840 5.49160 5.65652 5.67079 5.67756 5.68045 5.69116 5.69642 5.76033 49.87991 49.88906 49.89197 49.91692 49.92819 49.95276 49.97574 1-A. -2.0403 -6.1293 -0.3265 6.4682 -49.6293 -52.8289 -45.1728 -3.9701 -1.8767 -4.6302 -0.4190 -3.6185 4.0375 -3.9701 -1.8767 -4.6302 -14.7947 -62.0567 -25.2513 4.1086 -1.5986 37.5924 -23.2769 -9.2326 -2.5938 -5.2352 -766.4298 -632.2081 -408.6199 -54.6100 18.3222 -46.9525 -34.0598 -30.7135 -8.3671 -312.5637 -231.0570 -176.2990 4.3046 5.5015 31.4720 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4829,2.2361,-.5651;-.6507,2.111,-.0444;-2.0244,2.8408,-.0434;2.1176,.9834,-2.0666;-.8231,-1.8585,.4017;-1.5138,-1.3035,-.0401;-2.6454,-.2258,-.7556;-2.751,-.4081,-1.6975;-1.2433,-2.705,.5984;-2.2395,.6731,-.7079;2.4031,.6519,-1.2064;2.0966,-.2837,-1.1776;1.5385,-1.9588,-1.0301;2.1624,-2.4364,-.4694;.6967,-1.9528,-.523;.2751,-.3592,2.4361;-.1682,-.9378,1.777;-.4118,-.1319,3.0749;.8451,1.8195,.7826;1.4203,1.432,.0872;.659,1.0762,1.3959; 0.000000 0.989629 0.000000 0.964897 1.555523 0.000000 4.097239 3.608872 4.969835 0.000000 4.258585 3.998206 4.870736 4.776680 0.000000 3.578428 3.521886 4.175589 4.745866 0.990039 0.000000 2.729197 3.153630 3.208853 5.085937 2.706624 1.718736 0.000000 3.143591 3.672878 3.717430 5.076977 3.197992 2.253803 0.965159 0.000000 5.081901 4.894759 5.637171 5.657081 0.965349 1.563685 3.153696 3.580536 0.000000 1.742323 2.243247 2.277399 4.574568 3.105883 2.209011 0.987456 1.552414 3.756431 0.000000 4.245303 3.578445 5.074170 0.965031 4.392813 4.530543 5.144043 5.284867 5.274748 4.669398 0.000000 4.420108 3.816571 5.294458 1.548047 3.674035 3.920218 4.761038 4.876950 4.491283 4.465171 0.984973 0.000000 5.190608 4.725193 6.058368 3.172726 2.763609 3.275056 4.536945 4.609805 3.308722 4.615679 2.755741 1.771699 0.000000 5.927028 5.364049 6.749760 3.774694 3.163228 3.870623 5.299376 5.455605 3.579267 5.394704 3.184137 2.267137 0.965225 0.000000 4.722219 4.308035 5.532879 3.608760 1.781510 2.353891 3.769097 3.956268 2.363678 3.943475 3.188030 2.274645 0.982803 1.544356 0.000000 4.339753 3.621073 4.655680 5.046978 2.755480 3.197366 4.328317 5.123146 3.344488 4.156192 4.338134 4.047522 4.021138 4.039650 3.387310 0.000000 4.157829 3.584094 4.586599 4.867152 1.779865 2.290406 3.613542 4.361621 2.380749 3.613901 4.247346 3.779755 3.440205 3.567028 2.658626 0.982721 0.000000 4.472626 3.849420 4.600122 5.837502 3.208721 3.505682 4.435174 5.322040 3.666752 4.277660 5.183434 4.939456 4.898129 4.949613 4.181990 0.965093 1.547010 0.000000 2.722044 1.733876 3.155848 3.230446 4.056545 3.999249 4.328162 4.903582 4.986661 3.612578 2.783330 3.135567 4.247562 4.627665 3.994609 2.793926 3.101376 3.262317 0.000000 3.082390 2.183486 3.723993 2.307874 3.994860 4.013434 4.470877 4.896044 4.946811 3.821344 1.802238 2.236200 3.572025 3.978025 3.514648 3.168152 3.315806 3.837767 0.982106 0.000000 3.127083 2.204681 3.519359 3.758285 3.434727 3.527847 4.152504 4.837401 4.307253 3.604151 3.161358 3.246326 3.983698 4.251793 3.585871 1.813812 2.210380 2.329218 0.981479 1.555225 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2347,1.4292,-.6027;-1.4699,1.6187,-.0039;-3.0201,1.694,-.1086;1.6524,1.9713,-1.779;.053,-2.0726,.1971;-.7754,-1.8226,-.284;-2.2059,-1.2622,-1.0546;-2.1541,-1.3801,-2.0111;.0255,-3.0321,.2998;-2.2315,-.2852,-.9133;1.9899,1.7105,-.9133;2.1151,.7352,-.9701;2.3242,-1.0241,-.9775;3.0505,-1.2442,-.3812;1.5276,-1.4244,-.5638;.2476,-.4537,2.4183;.1458,-1.0989,1.6841;-.5144,-.6018,2.9918;-.0586,1.9099,.9604;.6761,1.8717,.3098;.0498,1.1023,1.5075; 1.0715608 0.9444830 0.7939143 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 3.08D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -8.02706763e-01 -2.41146299e+00 -1.28468666e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.000074060 0.000110746 -0.002352973 0.001471527 0.000365728 0.000216336 -0.002686294 0.002407033 0.002234005 -0.001145639 0.001545201 -0.003263964 0.001291173 0.000341870 0.000241848 -0.000085785 -0.000468833 0.000286413 -0.001883763 -0.000530385 0.001210751 -0.000654204 -0.000901635 -0.003766082 -0.001086560 -0.002420514 0.000620381 0.000343193 0.001289780 0.000075164 0.001967675 0.001734382 0.001125755 -0.000161427 -0.002256141 0.000025094 0.000793672 0.000322605 -0.003721759 0.003228756 -0.001850646 0.002888782 -0.003085896 0.000063734 0.001481149 0.003415041 0.000502202 0.000895522 -0.001011814 -0.002212856 -0.002553606 -0.002660775 0.001433595 0.003116868 0.000652407 0.002585097 0.000834266 0.001392283 -0.000570949 -0.001038872 -0.000019508 -0.001490016 0.001444924 0.003766082 0.001752852 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.359391155970 -535.359504803365 -0.000113647395 -535.359505330342 -0.000000526977 -535.359506036712 -0.000000706370 -535.359506062870 -0.000000026157 -535.359506063998 -0.000000001128 -535.359506064486 -0.000000000488 -535.359506064 7 5.335141242302e+02 -2.018087734254e+03 5.733051564741e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT11728S Mon Apr 24 19:50:56 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.766191 0.447946 0.313812 0.306590 -0.793871 0.462026 -0.750587 0.314423 0.337205 0.438696 -0.740014 0.429685 -0.724859 0.304842 0.423659 -0.733503 0.426190 0.310689 -0.824639 0.409778 0.408124 -0.00000 -19.13044 -19.12413 -19.12376 -19.12261 -19.12143 -19.12129 -19.11016 -1.02715 -1.01665 -1.01491 -1.01203 -1.00278 -0.99966 -0.98970 -0.54129 -0.53373 -0.53137 -0.53029 -0.52889 -0.52835 -0.52124 -0.43363 -0.42579 -0.41872 -0.39609 -0.38927 -0.38635 -0.37096 -0.33107 -0.32498 -0.32335 -0.32248 -0.32164 -0.32053 -0.31238 0.00543 0.04479 0.04804 0.05542 0.08019 0.08863 0.10565 0.11377 0.11693 0.13045 0.13596 0.14634 0.15013 0.15526 0.15890 0.16723 0.17851 0.18076 0.18821 0.19402 0.21080 0.21897 0.22043 0.23079 0.23606 0.24121 0.25200 0.25782 0.26646 0.27468 0.27973 0.28789 0.29226 0.29592 0.30573 0.33868 0.35473 0.37688 0.38369 0.39720 0.44678 0.45887 0.49271 0.50474 0.50927 0.52702 0.54178 0.56054 0.57355 0.59163 0.59738 0.61169 0.62895 0.63308 0.65001 0.65889 0.92888 0.95175 0.96288 0.96606 0.98117 0.99041 0.99974 1.00759 1.02070 1.02759 1.03637 1.05357 1.06461 1.06695 1.08282 1.08884 1.09444 1.10192 1.11320 1.12090 1.13362 1.21110 1.23239 1.24038 1.27306 1.28420 1.29364 1.29898 1.30691 1.31293 1.32280 1.34886 1.36671 1.37133 1.37799 1.40675 1.40992 1.41985 1.44413 1.45111 1.46496 1.52682 1.56591 1.58010 1.60595 1.62358 1.63722 1.64726 1.66884 1.68654 1.71086 1.76061 1.76161 1.77876 1.81892 1.82894 2.01386 2.02713 2.02956 2.03579 2.04058 2.05450 2.25401 2.28449 2.29726 2.30494 2.32361 2.36003 2.38397 2.41980 2.56327 2.56683 2.58229 2.59420 2.59950 2.61444 2.69747 2.71275 2.71804 2.75534 2.76420 2.78321 2.80088 2.82085 3.06666 3.07862 3.08326 3.09216 3.09925 3.10579 3.11552 3.12299 3.12520 3.13868 3.15951 3.16332 3.16973 3.18825 3.29135 3.29518 3.30117 3.32203 3.32729 3.33601 3.35358 3.65989 3.68539 3.70468 3.71580 3.72848 3.73739 3.74686 3.88645 3.89570 3.90317 3.91449 3.91759 3.93170 3.94469 4.98867 4.99130 5.00041 5.00952 5.01868 5.03039 5.04642 5.36810 5.38553 5.39547 5.39936 5.41044 5.44544 5.47550 5.64468 5.65479 5.66015 5.66892 5.67310 5.69080 5.74526 49.87162 49.87930 49.88207 49.90444 49.91278 49.93857 49.95348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.757556 0.425286 0.321226 0.309627 -0.765845 0.443117 -0.746898 0.318528 0.335205 0.429439 -0.734386 0.418951 -0.732317 0.311329 0.423716 -0.741529 0.418735 0.318953 -0.805080 0.406295 0.403203 -0.00000 -9.90868151e-01 -2.30694925e+00 -2.93833357e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5185 -5.8637 -0.7468 6.4252 -46.8632 -46.3366 -44.2626 -6.4105 -3.0177 -5.6070 -1.0424 -0.5158 1.5582 -6.4105 -3.0177 -5.6070 -7.5524 -61.2056 -11.1076 -4.9245 -1.6305 14.6546 -26.9474 -7.1136 -6.1383 -13.9387 -758.5614 -624.6534 -397.0648 -140.4160 13.0731 -26.9355 -45.3459 -30.0424 -20.5431 -271.5635 -220.9089 -190.0184 7.4872 -5.2027 52.2615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3595061 8.413E-9 9.716E-5 -5.1235121,2.9337815,2.1897306,-3.3412753,-2.9464027,-2.5495249 C01 [X(H14O7)] -1.8999707 -1.6674155 0.0030493 0.000015071 -0.000175465 -0.000084162 0.000100198 0.000224123 0.000027487 0.000003005 0.000000198 0.000030313 -0.000036272 0.000001578 -0.000015966 0.000125950 -0.000101285 0.000176424 -0.000005056 -0.000018672 -0.000132139 0.000038140 0.000002266 -0.000054128 0.000049719 -0.000027751 0.000048916 -0.000010091 0.000087850 -0.000008110 -0.000203566 0.000161425 -0.000030065 0.000128155 -0.000072228 0.000001174 -0.000088840 0.000060077 -0.000009957 0.000050733 0.000095941 0.000102700 0.000113027 -0.000058099 -0.000018834 -0.000209535 -0.000076786 -0.000010010 -0.000184638 -0.000032183 0.000065152 0.000050569 0.000024468 -0.000068501 0.000084520 -0.000017147 -0.000076723 -0.000030814 -0.000271056 0.000160418 -0.000053134 0.000008495 -0.000014131 0.000062859 0.000184253 -0.000089857 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4829,2.2361,-.5651;-.6507,2.111,-.0444;-2.0244,2.8408,-.0434;2.1176,.9834,-2.0666;-.8231,-1.8585,.4017;-1.5138,-1.3035,-.0401;-2.6454,-.2258,-.7556;-2.751,-.4081,-1.6975;-1.2433,-2.705,.5984;-2.2395,.6731,-.7079;2.4031,.6519,-1.2064;2.0966,-.2837,-1.1776;1.5385,-1.9588,-1.0301;2.1624,-2.4364,-.4694;.6967,-1.9528,-.523;.2751,-.3592,2.4361;-.1682,-.9378,1.777;-.4118,-.1319,3.0749;.8451,1.8195,.7826;1.4203,1.432,.0872;.659,1.0762,1.3959; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF107 water EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4829,2.2361,-.5651;-.6507,2.111,-.0444;-2.0244,2.8408,-.0434;2.1176,.9834,-2.0666;-.8231,-1.8585,.4017;-1.5138,-1.3035,-.0401;-2.6454,-.2258,-.7556;-2.751,-.4081,-1.6975;-1.2433,-2.705,.5984;-2.2395,.6731,-.7079;2.4031,.6519,-1.2064;2.0966,-.2837,-1.1776;1.5385,-1.9588,-1.0301;2.1624,-2.4364,-.4694;.6967,-1.9528,-.523;.2751,-.3592,2.4361;-.1682,-.9378,1.777;-.4118,-.1319,3.0749;.8451,1.8195,.7826;1.4203,1.432,.0872;.659,1.0762,1.3959; Optimization 7H2O-solo/ CONF107 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF107/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 5 5 6 7 7 11 11 12 13 13 16 16 16 19 19 2 3 10 19 11 6 9 15 17 7 8 10 12 20 13 14 15 17 18 21 20 21 0.9896 0.9649 1.7423 1.7339 0.965 0.99 0.9653 1.7815 1.7799 1.7187 0.9652 0.9875 0.985 1.8022 1.7717 0.9652 0.9828 0.9827 0.9651 1.8138 0.9821 0.9815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 6 9 9 15 6 6 8 4 4 12 12 12 14 17 17 18 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 10 10 9 15 17 15 17 17 8 10 10 12 20 20 14 15 15 18 21 21 20 21 21 105.4656 107.1539 111.2718 106.1924 113.1506 108.1506 115.5098 117.151 96.5791 111.094 106.2635 105.313 105.0924 109.2523 102.7304 108.2193 107.8798 104.8884 105.1613 100.1809 110.1137 103.5296 105.1761 104.7519 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 5 1 11 5 5 11 16 1 5 1 11 5 5 11 16 2 6 10 12 15 17 20 21 2 6 10 12 15 17 20 21 19 7 7 13 13 16 19 19 19 7 7 13 13 16 19 19 5 4 4 1 19 1 5 7 5 4 4 1 19 1 5 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.177 179.2822 179.2245 177.3599 175.0532 176.939 176.8441 176.6253 183.8137 177.3698 183.1348 180.5763 187.0677 181.0498 182.0366 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 D34 D35 D36 D37 D38 2 2 3 3 3 3 10 10 9 9 15 15 17 17 6 6 9 9 17 17 6 6 9 9 15 15 4 4 20 20 4 4 12 12 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 16 16 16 16 7 7 7 7 19 19 19 19 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 6 8 6 8 20 21 20 21 8 10 8 10 8 10 12 14 12 14 12 14 18 21 18 21 18 21 14 15 14 15 2 21 2 21 2 20 2 20 -5.1794 -123.0354 -119.5549 122.5891 -163.9752 86.8283 76.74 -32.4565 -81.0594 165.3309 48.3628 -65.2469 152.4666 38.857 59.1512 173.916 -177.7929 -63.0281 -53.3916 61.3732 61.133 -52.3654 -60.2784 -173.7769 177.012 63.5135 150.1611 -97.4499 -95.5938 16.7952 28.9862 138.1479 -81.7034 27.4582 47.6438 -60.1431 -62.3483 -170.1353 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00022 0.00047 0.00165 0.00168 0.00212 0.00244 0.00284 0.00364 0.00408 0.00431 0.00466 0.00600 0.00679 0.00751 0.00959 0.00981 0.01116 0.01187 0.01285 0.01296 0.01352 0.01417 0.01493 0.01517 0.01627 0.01708 0.01735 0.01787 0.01824 0.01858 0.01915 0.01961 0.01972 0.02028 0.02163 0.04578 0.05440 0.05725 0.06266 0.06510 0.06655 0.06752 0.41991 0.42621 0.43372 0.44498 0.44666 0.45176 0.45884 0.46641 0.52640 0.52653 0.52669 0.52691 0.52699 0.52723 Angle between quadratic step and forces= 77.60 degrees. 1 2 3 0.02392378 0.00028525 0.00000002 0.00019537 0.00003932 0.00003932 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A35 A36 A37 A38 A39 A40 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 D34 D35 D36 D37 D38 1.87013 1.82339 3.29251 3.27655 1.82364 1.87090 1.82424 3.36657 3.36346 3.24794 1.82389 1.86602 1.86133 3.40574 3.34803 1.82401 1.85723 1.85707 1.82376 3.42761 1.85591 1.85473 1.84072 1.87019 1.94206 1.85341 1.97485 1.88758 2.01603 2.04467 1.68562 1.93896 1.85465 1.83806 1.83421 1.90681 1.79298 1.88878 1.88286 1.83065 1.83541 1.74849 1.92185 1.80693 1.83567 1.82827 3.10608 3.09232 3.12906 3.12806 3.09551 3.05526 3.08817 3.08651 3.08269 3.20815 3.09569 3.19631 3.15165 3.26495 3.15991 3.17714 -0.09040 -2.14737 -2.08663 2.13958 -2.86191 1.51544 1.33937 -0.56647 -1.41475 2.88557 0.84409 -1.13877 2.66104 0.67818 1.03238 3.03541 -3.10307 -1.10005 -0.93186 1.07116 1.06697 -0.91395 -1.05206 -3.03298 3.08944 1.10852 2.62081 -1.70082 -1.66843 0.29313 0.50591 2.41114 -1.42599 0.47924 0.83154 -1.04970 -1.08818 -2.96942 0.00009 0.00002 0.00000 0.00002 0.00004 0.00011 -0.00007 -0.00007 -0.00007 0.00007 -0.00005 0.00006 -0.00005 0.00001 -0.00001 0.00009 0.00010 -0.00006 -0.00012 0.00001 -0.00001 -0.00020 -0.00004 0.00013 -0.00004 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00006 0.00009 0.00002 0.00002 -0.00003 -0.00005 -0.00001 0.00003 0.00008 0.00003 0.00002 -0.00003 -0.00004 0.00005 0.00003 -0.00013 0.00002 -0.00011 0.00012 -0.00010 0.00006 0.00001 -0.00002 0.00000 0.00006 -0.00012 0.00006 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00005 0.00000 -0.00004 0.00000 -0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00006 -0.00005 0.00005 -0.00005 -0.00000 -0.00004 0.00001 0.00003 0.00005 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 0.00193 0.00205 0.00010 0.00018 -0.00009 -0.00672 -0.00432 0.00186 -0.00011 -0.00013 -0.00003 0.00083 -0.00183 0.00007 0.00047 0.00017 -0.00016 0.00234 -0.00004 -0.00054 -0.00009 0.00244 -0.00018 -0.00034 -0.01032 -0.00302 0.00725 -0.00047 0.00599 -0.00213 0.01096 0.00058 -0.00016 -0.00435 0.00013 0.00618 0.00014 0.00175 -0.00071 -0.00205 -0.01007 -0.00333 -0.00175 0.00141 -0.01006 0.00523 -0.00343 0.00372 -0.01207 0.00306 0.00449 -0.00307 -0.00244 0.00068 -0.00427 0.00037 0.00609 -0.00797 0.00279 -0.00715 0.03050 0.02864 0.03000 0.02813 -0.02988 -0.02821 -0.02947 -0.02780 -0.02482 -0.03136 -0.02330 -0.02984 -0.02057 -0.02711 -0.01867 -0.01219 -0.02121 -0.01473 -0.01338 -0.00690 -0.00750 0.00472 -0.00157 0.01065 -0.01609 -0.00387 0.02268 0.02779 0.01875 0.02386 -0.02496 -0.02672 -0.02357 -0.02534 0.02720 0.03059 0.03277 0.03617 0.00002 0.00007 0.00193 0.00205 0.00010 0.00018 -0.00009 -0.00671 -0.00431 0.00186 -0.00011 -0.00013 -0.00004 0.00083 -0.00184 0.00007 0.00047 0.00018 -0.00016 0.00234 -0.00004 -0.00053 -0.00005 0.00236 -0.00014 -0.00030 -0.01030 -0.00307 0.00723 -0.00051 0.00599 -0.00211 0.01089 0.00060 -0.00016 -0.00432 0.00005 0.00624 0.00009 0.00175 -0.00074 -0.00214 -0.01007 -0.00328 -0.00177 0.00137 -0.01016 0.00519 -0.00343 0.00364 -0.01210 0.00296 0.00445 -0.00313 -0.00247 0.00075 -0.00438 0.00039 0.00613 -0.00798 0.00276 -0.00707 0.03051 0.02865 0.03001 0.02814 -0.02990 -0.02821 -0.02942 -0.02773 -0.02486 -0.03141 -0.02327 -0.02983 -0.02057 -0.02713 -0.01865 -0.01220 -0.02125 -0.01481 -0.01330 -0.00686 -0.00749 0.00472 -0.00159 0.01063 -0.01609 -0.00387 0.02267 0.02782 0.01873 0.02388 -0.02493 -0.02674 -0.02353 -0.02534 0.02717 0.03062 0.03273 0.03618 1.87014 1.82346 3.29445 3.27860 1.82375 1.87108 1.82415 3.35985 3.35914 3.24980 1.82377 1.86590 1.86129 3.40656 3.34618 1.82408 1.85770 1.85725 1.82360 3.42995 1.85587 1.85420 1.84067 1.87255 1.94192 1.85310 1.96455 1.88451 2.02326 2.04416 1.69162 1.93685 1.86553 1.83866 1.83405 1.90249 1.79303 1.89502 1.88294 1.83240 1.83467 1.74635 1.91177 1.80365 1.83390 1.82964 3.09591 3.09752 3.12563 3.13169 3.08342 3.05822 3.09262 3.08338 3.08022 3.20891 3.09131 3.19669 3.15778 3.25697 3.16267 3.17007 -0.05988 -2.11873 -2.05662 2.16773 -2.89181 1.48723 1.30994 -0.59420 -1.43961 2.85415 0.82082 -1.16860 2.64047 0.65105 1.01374 3.02320 -3.12432 -1.11486 -0.94516 1.06430 1.05948 -0.90923 -1.05365 -3.02235 3.07336 1.10465 2.64348 -1.67300 -1.64969 0.31701 0.48098 2.38440 -1.44952 0.45389 0.85871 -1.01908 -1.05546 -2.93324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000054 0.103335 0.023954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.703495e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 375.9156608966 21 21 21 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) -0.0160931982 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.989629 0.000000 0.964897 1.555523 0.000000 4.097239 3.608872 4.969835 0.000000 4.258585 3.998206 4.870736 4.776680 0.000000 3.578428 3.521886 4.175589 4.745866 0.990039 0.000000 2.729197 3.153630 3.208853 5.085937 2.706624 1.718736 0.000000 3.143591 3.672878 3.717430 5.076977 3.197992 2.253803 0.965159 0.000000 5.081901 4.894759 5.637171 5.657081 0.965349 1.563685 3.153696 3.580536 0.000000 1.742323 2.243247 2.277399 4.574568 3.105883 2.209011 0.987456 1.552414 3.756431 0.000000 4.245303 3.578445 5.074170 0.965031 4.392813 4.530543 5.144043 5.284867 5.274748 4.669398 0.000000 4.420108 3.816571 5.294458 1.548047 3.674035 3.920218 4.761038 4.876950 4.491283 4.465171 0.984973 0.000000 5.190608 4.725193 6.058368 3.172726 2.763609 3.275056 4.536945 4.609805 3.308722 4.615679 2.755741 1.771699 0.000000 5.927028 5.364049 6.749760 3.774694 3.163228 3.870623 5.299376 5.455605 3.579267 5.394704 3.184137 2.267137 0.965225 0.000000 4.722219 4.308035 5.532879 3.608760 1.781510 2.353891 3.769097 3.956268 2.363678 3.943475 3.188030 2.274645 0.982803 1.544356 0.000000 4.339753 3.621073 4.655680 5.046978 2.755480 3.197366 4.328317 5.123146 3.344488 4.156192 4.338134 4.047522 4.021138 4.039650 3.387310 0.000000 4.157829 3.584094 4.586599 4.867152 1.779865 2.290406 3.613542 4.361621 2.380749 3.613901 4.247346 3.779755 3.440205 3.567028 2.658626 0.982721 0.000000 4.472626 3.849420 4.600122 5.837502 3.208721 3.505682 4.435174 5.322040 3.666752 4.277660 5.183434 4.939456 4.898129 4.949613 4.181990 0.965093 1.547010 0.000000 2.722044 1.733876 3.155848 3.230446 4.056545 3.999249 4.328162 4.903582 4.986661 3.612578 2.783330 3.135567 4.247562 4.627665 3.994609 2.793926 3.101376 3.262317 0.000000 3.082390 2.183486 3.723993 2.307874 3.994860 4.013434 4.470877 4.896044 4.946811 3.821344 1.802238 2.236200 3.572025 3.978025 3.514648 3.168152 3.315806 3.837767 0.982106 0.000000 3.127083 2.204681 3.519359 3.758285 3.434727 3.527847 4.152504 4.837401 4.307253 3.604151 3.161358 3.246326 3.983698 4.251793 3.585871 1.813812 2.210380 2.329218 0.981479 1.555225 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2347,1.4292,-.6027;-1.4699,1.6187,-.0039;-3.0201,1.694,-.1086;1.6524,1.9713,-1.779;.053,-2.0726,.1971;-.7754,-1.8226,-.284;-2.2059,-1.2622,-1.0546;-2.1541,-1.3801,-2.0111;.0255,-3.0321,.2998;-2.2315,-.2852,-.9133;1.9899,1.7105,-.9133;2.1151,.7352,-.9701;2.3242,-1.0241,-.9775;3.0505,-1.2442,-.3812;1.5276,-1.4244,-.5638;.2476,-.4537,2.4183;.1458,-1.0989,1.6841;-.5144,-.6018,2.9918;-.0586,1.9099,.9604;.6761,1.8717,.3098;.0498,1.1023,1.5075; 1.0715608 0.9444830 0.7939143 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= 238 RedAO= T EigKep= 3.08D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.359506064491 -535.359506064 1 5.335141472175e+02 -2.018087740480e+03 5.733051397131e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.94D+01 1.32D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.09D+00 1.60D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.05D-02 1.10D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.60D-05 4.63D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.15D-08 1.78D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.11D-11 9.10D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.96D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.746 -0.713 77.023 0.406 -0.351 74.092 70.066 -0.821 70.967 0.255 -0.512 69.416 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1770.700S Mon Apr 24 19:54:39 2023 -19.13044 -19.12413 -19.12376 -19.12261 -19.12143 -19.12129 -19.11016 -1.02715 -1.01665 -1.01491 -1.01203 -1.00278 -0.99967 -0.98970 -0.54129 -0.53373 -0.53137 -0.53029 -0.52889 -0.52835 -0.52124 -0.43363 -0.42579 -0.41872 -0.39609 -0.38927 -0.38635 -0.37096 -0.33107 -0.32498 -0.32335 -0.32248 -0.32164 -0.32053 -0.31238 0.00543 0.04479 0.04804 0.05542 0.08019 0.08863 0.10565 0.11377 0.11693 0.13045 0.13596 0.14634 0.15013 0.15526 0.15890 0.16723 0.17851 0.18076 0.18821 0.19402 0.21080 0.21897 0.22043 0.23079 0.23606 0.24121 0.25200 0.25782 0.26646 0.27468 0.27973 0.28789 0.29226 0.29592 0.30573 0.33868 0.35473 0.37688 0.38369 0.39720 0.44678 0.45887 0.49271 0.50474 0.50927 0.52702 0.54178 0.56054 0.57355 0.59163 0.59738 0.61169 0.62895 0.63308 0.65001 0.65889 0.92888 0.95175 0.96288 0.96606 0.98117 0.99041 0.99974 1.00759 1.02070 1.02759 1.03637 1.05357 1.06461 1.06695 1.08282 1.08884 1.09444 1.10192 1.11320 1.12090 1.13362 1.21110 1.23239 1.24038 1.27306 1.28420 1.29364 1.29898 1.30691 1.31293 1.32280 1.34886 1.36671 1.37133 1.37799 1.40675 1.40992 1.41984 1.44413 1.45111 1.46496 1.52682 1.56591 1.58010 1.60595 1.62358 1.63722 1.64726 1.66884 1.68654 1.71086 1.76061 1.76161 1.77876 1.81892 1.82894 2.01386 2.02713 2.02956 2.03579 2.04058 2.05450 2.25401 2.28449 2.29726 2.30494 2.32361 2.36003 2.38397 2.41980 2.56327 2.56683 2.58229 2.59420 2.59950 2.61444 2.69747 2.71275 2.71804 2.75534 2.76420 2.78321 2.80088 2.82085 3.06666 3.07862 3.08326 3.09216 3.09925 3.10579 3.11552 3.12299 3.12520 3.13868 3.15951 3.16332 3.16973 3.18825 3.29135 3.29518 3.30117 3.32203 3.32729 3.33601 3.35358 3.65989 3.68539 3.70468 3.71580 3.72848 3.73739 3.74686 3.88645 3.89570 3.90318 3.91449 3.91759 3.93170 3.94469 4.98867 4.99130 5.00041 5.00952 5.01868 5.03039 5.04642 5.36810 5.38553 5.39547 5.39936 5.41044 5.44544 5.47550 5.64468 5.65479 5.66015 5.66892 5.67310 5.69080 5.74526 49.87162 49.87930 49.88207 49.90444 49.91278 49.93857 49.95348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.757556 0.425286 0.321226 0.309628 -0.765845 0.443117 -0.746898 0.318528 0.335205 0.429439 -0.734387 0.418952 -0.732316 0.311329 0.423716 -0.741530 0.418735 0.318954 -0.805081 0.406295 0.403203 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.011045 0.012477 0.001069 -0.005807 0.002729 -0.003841 0.004417 -0.00000 -9.90869548e-01 -2.30695087e+00 -2.93834402e-01 7.57458663e+01 -7.13303945e-01 7.70231502e+01 4.06119194e-01 -3.50916417e-01 7.40923093e+01 -11.8332 -5.7181 -0.0009 -0.0003 0.0007 11.9727 22.6211 25.9436 35.8063 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 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1933 24.0664 35.6268 43.5390 53.9721 72.7465 76.5939 174.5396 189.8566 196.6226 212.4821 215.6121 224.0156 245.1169 251.2327 257.7081 262.9919 280.7414 285.2977 304.8059 312.3279 392.1012 418.1206 448.5803 453.4188 475.3244 512.6724 607.8762 641.1266 674.6823 714.5061 753.1977 794.0340 806.4232 829.5472 874.9179 1598.8054 1609.1231 1613.6892 1621.6595 1628.8022 1637.2757 1660.2629 3250.8583 3281.1737 3359.0211 3374.0694 3421.4001 3457.3238 3459.1878 3487.1954 3827.0435 3828.2883 3828.5878 3829.4478 3830.4221 3830.5810 5.0330 4.8446 5.3477 4.9505 6.0904 7.3102 6.9511 6.0113 5.6144 4.2079 1.3230 5.9514 4.0267 2.2089 1.5705 1.1009 2.5482 1.7299 2.5673 1.1129 1.2172 1.1033 1.0445 1.0672 1.0477 1.0785 1.0892 1.0395 1.0381 1.0436 1.0582 1.0532 1.0418 1.0414 1.0375 1.0335 1.0772 1.0760 1.0757 1.0715 1.0708 1.0679 1.0667 1.0667 1.0666 1.0654 1.0659 1.0620 1.0718 1.0545 1.0750 1.0662 1.0668 1.0664 1.0670 1.0670 1.0671 0.0015 0.0017 0.0040 0.0055 0.0105 0.0228 0.0240 0.1079 0.1192 0.0958 0.0352 0.1630 0.1191 0.0782 0.0584 0.0431 0.1038 0.0803 0.1231 0.0609 0.0700 0.0999 0.1076 0.1265 0.1269 0.1436 0.1687 0.2263 0.2514 0.2799 0.3183 0.3520 0.3870 0.3990 0.4207 0.4661 1.6223 1.6416 1.6504 1.6602 1.6737 1.6866 1.7323 6.6419 6.7658 7.0824 7.1497 7.3243 7.5485 7.4346 7.7021 9.2002 9.2114 9.2101 9.2192 9.2235 9.2256 0.3446 9.2571 0.3552 10.3424 1.6173 2.4123 1.9186 0.1156 47.1490 40.9746 235.2444 102.0685 34.3254 66.4792 189.0043 42.5696 168.8236 129.6463 74.3402 229.7462 96.8004 209.4738 132.1205 115.3938 38.3548 44.5364 238.6861 22.5854 2.6583 93.1355 350.2256 507.9668 397.5513 274.9580 156.8942 31.8985 218.6355 128.9900 200.2429 32.0962 127.8753 10.9212 101.9094 369.3476 3036.4263 1587.0736 437.0063 1415.2201 1535.0769 24.9491 750.5972 50.6889 245.1402 153.2850 196.2070 92.0047 13.0125 -0.18 0.04 0.25 -0.10 0.04 0.15 -0.13 -0.17 0.45 -0.14 -0.22 -0.17 0.06 0.03 0.01 0.11 0.07 -0.05 0.18 0.11 -0.15 0.27 0.24 -0.16 0.01 0.03 0.01 0.07 0.08 -0.02 -0.09 -0.12 -0.15 -0.00 -0.11 -0.08 0.13 -0.10 0.05 0.10 -0.02 0.10 0.11 -0.07 0.04 -0.14 0.03 0.03 -0.05 0.03 0.02 -0.27 0.09 -0.12 0.04 0.01 -0.04 -0.01 -0.06 -0.09 0.01 0.02 -0.02 -0.08 0.02 0.02 -0.06 -0.00 0.01 -0.07 -0.03 0.06 -0.05 -0.10 -0.07 -0.13 -0.06 -0.03 -0.10 -0.02 -0.06 -0.04 0.04 -0.13 0.01 0.09 -0.14 -0.17 -0.06 -0.05 -0.05 0.04 -0.08 -0.05 0.01 -0.04 -0.03 0.01 0.08 0.02 0.01 0.30 -0.07 0.08 0.42 -0.03 -0.01 0.19 0.31 -0.01 -0.12 0.11 -0.03 -0.07 0.57 -0.09 0.19 -0.04 -0.00 -0.03 -0.06 0.04 -0.05 0.03 -0.00 -0.04 -0.18 -0.06 0.14 -0.07 -0.03 -0.01 -0.09 -0.09 0.29 0.45 0.09 0.03 0.00 0.02 -0.13 -0.05 -0.01 -0.05 -0.17 -0.06 0.12 -0.27 -0.05 0.12 0.03 0.02 -0.11 -0.18 -0.06 0.13 0.29 0.05 0.08 0.23 0.04 0.08 0.11 0.03 0.08 0.06 -0.02 0.13 0.06 0.05 -0.00 -0.08 0.03 -0.12 -0.04 0.02 -0.12 -0.16 0.07 -0.21 0.03 -0.00 -0.18 0.08 0.01 -0.12 0.01 0.01 -0.16 0.12 0.09 -0.07 0.07 0.06 -0.01 0.09 0.22 -0.18 -0.33 -0.16 -0.16 0.06 -0.04 -0.13 0.02 -0.01 -0.03 -0.10 0.03 0.21 -0.27 -0.05 0.21 0.05 -0.04 -0.15 -0.03 0.05 0.12 -0.16 0.01 -0.17 -0.03 0.02 -0.05 0.18 0.05 0.18 0.09 0.18 0.34 0.14 0.02 0.07 -0.12 -0.12 -0.06 -0.02 -0.09 -0.09 -0.24 -0.10 -0.21 0.05 -0.02 0.06 0.00 -0.02 0.00 0.02 -0.06 -0.01 0.20 -0.19 0.16 0.22 -0.10 0.11 0.21 -0.19 0.18 -0.09 0.08 -0.11 -0.12 -0.09 0.02 -0.10 -0.15 -0.05 -0.03 -0.13 -0.15 0.06 -0.04 -0.16 -0.06 -0.09 0.03 0.06 -0.14 -0.04 0.03 0.13 -0.14 -0.06 0.12 -0.07 -0.16 0.11 0.09 -0.16 0.13 0.10 -0.15 0.07 0.07 -0.13 0.02 -0.05 -0.14 0.01 -0.04 -0.26 0.19 -0.17 0.22 0.13 0.07 0.17 0.14 0.02 0.20 0.08 0.01 0.05 -0.03 0.06 -0.00 0.12 0.07 0.00 -0.02 -0.02 0.00 -0.11 0.16 0.06 -0.16 -0.10 0.04 -0.14 -0.06 0.03 -0.04 0.06 -0.04 -0.02 0.05 -0.01 -0.14 -0.00 0.07 -0.04 0.08 -0.11 -0.14 0.20 -0.09 -0.14 0.16 0.05 -0.14 -0.06 0.06 -0.16 -0.08 0.06 -0.19 -0.08 -0.01 0.16 -0.30 0.04 0.10 -0.24 0.14 -0.04 -0.15 -0.07 0.36 0.14 -0.09 0.26 0.12 -0.15 0.30 0.08 0.09 -0.16 0.03 0.06 -0.14 0.06 0.07 -0.06 -0.05 -0.13 -0.16 0.03 -0.05 0.38 -0.11 -0.08 0.22 -0.13 -0.24 -0.11 -0.15 -0.21 -0.08 -0.15 0.06 0.39 -0.02 -0.16 -0.12 -0.11 -0.08 -0.12 0.02 0.05 -0.10 0.01 0.20 -0.09 -0.04 0.10 -0.08 0.09 0.10 0.07 -0.07 0.06 0.06 0.13 -0.01 0.19 0.02 0.08 0.00 0.14 0.02 0.04 0.11 0.00 -0.03 0.09 0.02 0.08 0.17 0.15 -0.14 0.06 0.18 -0.13 0.04 0.16 -0.16 0.09 -0.01 -0.11 0.09 0.01 0.22 -0.09 -0.02 0.23 -0.07 0.17 0.10 0.14 0.14 0.08 0.14 0.05 0.22 -0.12 0.15 0.11 0.13 -0.10 -0.14 0.11 -0.12 -0.15 0.10 -0.20 0.08 0.09 -0.22 0.05 0.10 -0.23 0.08 0.06 -0.01 0.05 -0.17 -0.00 0.06 -0.18 -0.03 0.07 -0.19 -0.02 -0.17 -0.14 0.01 -0.16 -0.12 -0.00 -0.15 -0.10 -0.14 0.03 -0.09 -0.16 0.10 -0.12 -0.15 -0.04 -0.06 0.18 -0.15 -0.07 0.11 0.07 -0.17 0.07 0.05 -0.13 0.07 -0.08 0.03 -0.02 -0.13 0.03 0.25 0.05 -0.35 0.00 -0.08 -0.03 0.04 -0.14 -0.02 -0.07 -0.17 0.05 -0.21 0.06 0.10 -0.23 0.02 0.11 -0.24 0.03 0.05 0.05 -0.18 0.18 0.12 -0.03 0.06 -0.14 -0.14 -0.06 0.09 0.25 0.00 0.05 0.14 -0.04 0.05 0.27 0.01 -0.05 -0.07 -0.04 -0.12 -0.02 0.03 -0.11 -0.07 -0.14 0.01 0.03 -0.13 -0.07 0.16 0.03 -0.07 0.15 0.00 0.13 0.01 0.09 0.17 -0.03 0.09 -0.08 0.16 0.09 0.06 0.01 0.06 0.17 0.09 -0.17 0.09 0.09 -0.11 -0.02 -0.12 0.01 -0.07 -0.11 0.07 -0.07 -0.02 0.02 -0.06 -0.08 -0.13 -0.13 -0.07 -0.14 0.33 -0.48 0.28 -0.09 0.03 0.19 -0.09 0.06 0.20 -0.14 -0.02 0.12 0.03 0.01 0.02 0.05 0.01 -0.01 0.05 -0.03 0.07 -0.08 -0.06 0.02 0.03 -0.04 -0.03 0.03 -0.04 -0.03 -0.02 0.01 -0.01 -0.07 0.02 -0.01 0.10 -0.05 -0.16 0.01 0.01 0.00 0.02 -0.04 -0.01 0.02 -0.05 -0.01 -0.01 0.06 -0.00 -0.00 0.05 -0.01 -0.00 0.04 -0.01 -0.07 0.06 0.03 -0.12 -0.03 0.12 0.48 -0.48 0.62 -0.00 -0.00 -0.04 0.04 -0.09 0.01 -0.12 0.03 0.03 -0.10 0.25 -0.02 -0.10 0.09 0.01 -0.07 0.26 0.03 -0.17 -0.18 0.06 0.11 0.08 0.09 0.09 -0.09 0.05 -0.04 -0.24 -0.08 -0.01 -0.28 -0.07 0.26 0.09 0.20 -0.09 -0.25 -0.13 0.04 -0.13 -0.01 0.00 -0.14 0.03 -0.08 0.11 0.03 -0.02 0.05 -0.06 -0.05 0.09 0.08 -0.03 0.11 -0.21 -0.00 0.04 -0.16 0.04 0.05 -0.12 0.12 -0.16 0.18 0.09 -0.16 0.15 0.06 -0.24 0.10 0.03 -0.03 0.02 -0.04 -0.06 0.13 -0.02 0.17 -0.17 0.07 -0.01 -0.09 0.10 -0.09 -0.18 0.09 -0.04 -0.12 -0.02 0.05 -0.01 -0.13 0.09 -0.02 0.17 -0.12 -0.41 -0.02 0.04 0.03 0.11 0.01 -0.10 0.01 0.00 -0.05 -0.09 -0.07 0.05 -0.14 -0.05 0.11 -0.12 -0.08 -0.01 0.03 0.22 0.10 0.13 0.16 0.16 -0.19 0.44 -0.13 -0.14 -0.11 0.14 -0.15 -0.01 0.14 -0.02 -0.11 0.14 0.01 -0.09 0.03 -0.08 -0.00 0.11 -0.04 0.57 -0.40 0.34 -0.15 -0.16 -0.01 -0.02 0.07 0.00 0.00 0.07 -0.04 0.06 -0.02 0.17 0.22 -0.03 -0.07 -0.01 0.13 -0.11 0.04 0.12 0.05 -0.14 -0.05 0.06 -0.15 0.01 0.03 0.16 -0.01 0.12 0.04 -0.17 0.09 0.09 0.02 0.01 -0.04 -0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.10 -0.07 0.03 0.03 -0.11 0.01 -0.01 -0.04 0.02 0.02 0.03 0.03 0.08 0.01 0.07 0.09 0.05 0.74 -0.28 0.20 0.21 -0.03 0.04 0.03 -0.00 0.02 -0.01 0.01 0.01 -0.07 -0.02 0.20 0.08 -0.03 0.10 0.02 -0.04 -0.10 -0.10 0.11 -0.04 0.06 0.02 -0.08 0.07 -0.08 -0.02 -0.10 0.01 -0.12 0.14 0.22 -0.07 -0.04 -0.01 -0.01 -0.02 -0.00 -0.01 -0.02 0.00 0.07 -0.12 0.08 -0.01 0.00 -0.07 -0.02 0.00 -0.08 -0.01 0.02 -0.06 0.02 0.02 -0.01 0.02 -0.01 0.01 0.00 -0.29 0.13 0.53 0.26 -0.13 -0.01 -0.00 0.02 -0.01 -0.02 0.02 -0.01 0.00 0.00 -0.05 -0.06 0.01 0.01 -0.00 0.02 0.05 0.01 -0.05 -0.01 -0.05 -0.01 -0.12 -0.05 -0.19 0.02 0.00 -0.03 -0.15 0.54 0.37 -0.02 0.03 -0.07 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.00 0.03 -0.06 -0.00 -0.02 0.00 -0.02 0.01 -0.13 -0.10 -0.07 -0.16 -0.04 -0.07 -0.13 0.34 -0.30 -0.28 0.09 0.18 -0.10 -0.04 -0.06 -0.10 0.05 -0.02 0.07 0.03 0.05 0.22 0.09 0.05 -0.16 -0.04 -0.13 -0.08 0.02 0.10 -0.02 -0.01 0.05 -0.07 -0.01 -0.08 0.05 0.01 -0.05 -0.10 0.41 0.29 0.01 0.03 -0.12 -0.01 0.08 0.01 -0.09 0.03 0.07 0.06 0.12 0.12 0.17 -0.03 0.05 0.16 -0.09 0.04 0.11 -0.04 0.05 0.01 0.05 0.01 -0.02 0.02 0.04 -0.01 0.02 -0.00 0.62 0.02 -0.27 -0.12 -0.01 -0.07 -0.11 0.03 -0.09 0.08 -0.08 0.04 0.07 -0.13 0.04 -0.13 -0.01 -0.14 0.05 -0.08 -0.00 -0.07 0.01 -0.01 0.09 0.03 0.05 0.04 0.04 0.01 0.16 -0.44 -0.31 0.05 0.03 0.02 -0.01 0.04 0.03 -0.12 0.01 0.07 0.06 0.11 0.14 0.02 -0.02 0.02 -0.07 -0.01 -0.08 0.06 -0.03 -0.01 -0.07 -0.10 -0.06 -0.10 -0.07 -0.05 -0.09 -0.05 -0.12 0.60 0.18 -0.21 0.13 0.01 0.06 0.16 0.01 0.03 -0.07 0.12 -0.03 -0.29 0.12 -0.04 0.19 -0.00 -0.06 -0.07 0.12 -0.02 -0.09 0.06 0.02 -0.02 0.07 -0.00 -0.05 -0.06 0.05 0.08 -0.31 -0.20 -0.01 -0.06 0.13 -0.03 0.02 -0.05 -0.01 -0.06 0.01 0.12 -0.11 0.11 0.13 -0.02 0.05 0.03 -0.02 -0.07 0.13 -0.07 -0.02 0.00 0.01 -0.02 0.02 -0.00 -0.03 0.01 -0.20 0.10 0.03 -0.02 -0.02 0.01 -0.00 0.01 -0.06 0.03 0.14 -0.08 0.00 0.01 0.86 0.13 0.05 0.18 -0.04 -0.32 -0.01 -0.00 0.08 -0.01 0.00 -0.00 0.03 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.09 0.00 -0.04 0.05 -0.02 -0.00 0.00 -0.01 0.03 -0.06 0.04 -0.01 0.02 -0.01 0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.02 -0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.06 0.04 0.08 0.06 -0.02 0.04 -0.02 -0.09 -0.01 0.02 0.03 -0.03 -0.00 0.00 0.32 0.05 0.02 -0.42 0.08 0.73 -0.01 -0.00 0.03 -0.01 0.01 -0.00 -0.04 0.01 -0.02 -0.03 0.00 0.02 0.03 0.01 -0.05 0.04 -0.14 0.00 -0.01 0.03 0.03 0.12 0.15 -0.10 0.01 -0.25 -0.02 0.01 -0.02 0.00 0.02 -0.05 0.01 -0.00 0.02 0.05 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.03 0.01 -0.04 -0.03 0.01 0.05 0.01 -0.03 0.06 0.02 -0.05 -0.01 -0.00 0.00 0.08 0.05 0.00 -0.11 0.04 0.20 -0.01 -0.00 0.04 0.01 -0.00 0.00 -0.05 -0.01 0.04 -0.01 -0.01 0.00 0.05 0.09 -0.04 0.05 -0.07 0.06 0.00 -0.04 -0.02 -0.56 -0.17 0.18 0.14 0.61 0.33 -0.01 0.01 0.00 -0.02 0.10 -0.01 0.06 -0.04 -0.08 -0.00 -0.00 -0.00 0.06 -0.03 -0.07 0.07 0.05 0.08 -0.07 0.39 0.15 -0.01 0.01 0.00 0.08 0.21 -0.04 -0.00 -0.01 0.00 0.03 -0.05 0.01 -0.17 -0.02 -0.25 -0.06 -0.01 -0.04 0.01 -0.03 -0.01 -0.19 -0.03 -0.33 -0.02 -0.01 0.03 0.34 0.18 -0.33 0.23 -0.12 0.39 0.00 0.00 -0.00 0.06 -0.02 0.01 -0.02 -0.02 -0.04 -0.01 0.01 0.00 0.04 -0.02 0.06 -0.05 0.01 0.02 -0.02 -0.01 -0.04 0.24 -0.09 -0.35 0.28 0.15 0.37 0.03 0.13 0.02 -0.02 0.00 -0.00 -0.04 -0.21 -0.07 0.02 -0.02 -0.00 -0.10 0.45 -0.07 0.21 0.01 0.13 -0.09 -0.07 0.38 -0.01 -0.01 -0.01 -0.01 -0.00 -0.12 0.01 0.01 0.01 -0.03 -0.11 0.01 -0.04 0.05 -0.03 0.01 -0.00 0.00 -0.05 0.05 -0.03 -0.01 0.03 -0.01 -0.01 0.00 0.02 0.07 0.02 0.12 -0.06 0.01 0.03 0.02 0.01 0.01 -0.23 0.16 0.27 -0.27 -0.25 -0.31 -0.10 0.32 0.15 -0.02 0.01 -0.01 -0.09 -0.30 -0.05 -0.00 -0.00 0.00 -0.02 0.19 -0.02 0.32 0.02 0.17 0.16 -0.02 0.17 0.01 -0.02 -0.00 -0.04 -0.01 -0.30 0.01 0.00 0.02 0.03 -0.14 -0.07 -0.01 0.07 0.04 0.01 -0.00 0.00 -0.07 0.07 -0.05 -0.00 0.03 0.00 0.01 -0.00 -0.02 -0.04 -0.12 -0.06 -0.01 0.04 0.04 0.01 0.02 -0.01 -0.09 0.08 0.09 -0.10 -0.17 -0.09 0.05 -0.35 -0.13 -0.02 0.01 0.00 0.04 -0.01 -0.12 0.00 -0.03 -0.00 -0.08 0.39 -0.06 0.02 0.00 -0.07 0.01 -0.08 0.34 0.00 0.03 0.01 0.01 0.01 0.33 -0.02 -0.03 -0.02 0.19 0.41 -0.12 0.16 -0.09 0.28 -0.00 0.01 0.01 0.07 0.03 -0.02 -0.01 -0.10 -0.03 0.01 -0.01 -0.00 -0.04 0.05 -0.06 0.06 -0.03 -0.04 -0.02 -0.01 0.01 0.07 -0.07 -0.09 0.09 0.17 0.08 0.04 -0.12 -0.05 -0.03 0.00 -0.03 -0.19 -0.40 0.03 0.00 0.04 0.01 0.13 -0.33 0.06 0.49 0.02 0.19 0.10 0.09 -0.28 -0.00 0.01 0.00 -0.01 0.00 0.11 -0.01 -0.02 -0.00 0.18 0.24 -0.14 0.11 0.03 0.27 0.00 -0.00 0.01 -0.06 0.09 -0.07 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.04 0.03 0.03 0.02 0.03 -0.00 -0.00 0.00 -0.01 0.02 0.01 -0.02 -0.00 -0.02 -0.05 0.09 0.05 -0.01 0.01 -0.01 -0.06 -0.06 0.04 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.08 0.01 0.04 0.03 0.00 0.01 0.01 -0.02 -0.00 -0.36 -0.07 0.04 0.01 0.01 0.01 0.00 -0.09 -0.02 0.03 -0.17 -0.15 -0.02 0.02 0.01 0.16 -0.12 0.10 0.02 -0.12 0.03 -0.01 -0.01 0.01 0.02 0.61 0.00 0.30 -0.26 -0.41 0.00 0.02 -0.01 -0.03 -0.45 0.18 0.01 -0.01 0.02 -0.02 0.02 0.02 0.00 -0.01 0.02 0.05 0.01 -0.06 0.00 0.00 0.01 0.02 0.02 0.00 0.02 -0.02 -0.09 -0.17 -0.00 0.00 0.01 -0.00 -0.00 -0.14 -0.02 0.03 0.00 0.01 0.00 -0.01 -0.03 0.00 0.02 -0.11 -0.09 -0.01 -0.01 -0.00 -0.19 0.25 -0.21 0.02 -0.06 0.02 -0.02 -0.01 -0.02 -0.06 0.12 -0.07 0.52 0.32 0.37 0.00 0.01 -0.01 -0.01 -0.20 0.07 0.02 -0.01 0.03 -0.07 0.02 0.04 0.01 -0.01 -0.02 -0.03 0.04 0.08 0.01 -0.00 -0.00 -0.02 0.03 -0.01 -0.09 0.00 0.09 -0.14 -0.01 0.01 -0.01 -0.02 0.01 0.38 0.05 -0.17 -0.00 -0.02 -0.02 -0.02 0.01 0.02 -0.12 0.60 0.36 -0.01 0.01 -0.00 0.10 -0.11 0.09 0.02 -0.05 0.02 -0.01 0.01 0.01 -0.16 0.19 -0.17 0.26 -0.06 -0.14 -0.01 -0.01 0.01 -0.01 0.28 -0.07 -0.06 -0.01 -0.08 0.07 -0.01 -0.04 0.01 -0.01 0.01 0.12 0.06 -0.14 -0.02 -0.00 0.00 0.03 -0.02 0.01 -0.10 -0.02 -0.05 0.22 0.01 -0.00 -0.02 -0.01 -0.01 0.05 0.00 -0.00 0.00 -0.01 -0.01 -0.04 -0.03 0.03 -0.07 0.29 0.14 0.01 -0.01 0.01 -0.17 0.25 -0.19 -0.00 -0.03 -0.01 -0.01 -0.03 -0.03 0.43 0.36 0.46 0.04 0.06 0.09 0.01 0.01 0.00 -0.05 -0.20 0.15 -0.07 -0.08 -0.08 0.07 -0.02 -0.05 -0.00 0.01 -0.02 -0.22 -0.01 0.34 0.02 -0.00 -0.01 -0.07 0.04 -0.02 0.04 0.02 0.08 -0.26 -0.01 0.02 -0.01 0.00 -0.01 -0.11 -0.01 0.07 0.00 -0.00 -0.00 0.02 0.01 -0.02 0.00 0.04 0.03 -0.01 0.00 -0.02 0.23 -0.37 0.27 -0.00 0.09 0.01 -0.00 -0.00 -0.03 0.35 0.03 0.38 -0.09 0.18 0.25 -0.02 -0.01 -0.00 0.04 0.10 -0.11 0.05 0.12 0.05 -0.02 0.00 0.01 -0.00 0.01 -0.00 -0.03 0.01 0.04 -0.02 -0.01 -0.00 -0.03 0.04 -0.01 -0.06 0.01 0.01 0.70 0.00 0.06 -0.00 -0.00 0.00 0.13 0.02 -0.05 -0.01 0.00 0.00 0.01 0.03 -0.01 0.02 -0.09 -0.04 -0.01 0.00 -0.02 0.20 -0.29 0.21 0.01 0.02 0.02 -0.01 -0.01 -0.00 -0.07 -0.01 -0.07 0.33 0.23 0.28 0.00 0.01 0.00 -0.02 -0.12 0.07 -0.03 -0.02 -0.03 -0.00 0.00 0.00 -0.01 0.01 0.01 0.04 -0.06 -0.12 0.00 0.00 0.00 0.03 -0.01 0.01 0.08 0.01 -0.00 -0.11 0.00 -0.02 -0.03 -0.01 0.01 0.71 0.10 -0.25 -0.03 0.01 0.01 0.04 0.13 -0.02 0.10 -0.45 -0.19 -0.00 0.00 0.00 0.02 -0.02 0.02 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.15 0.18 0.15 0.01 -0.06 -0.10 0.01 -0.01 0.00 0.03 0.40 -0.16 -0.00 -0.04 0.01 -0.02 0.00 0.01 0.02 -0.00 -0.02 -0.34 0.11 0.67 0.02 -0.01 -0.02 -0.12 0.03 -0.03 -0.01 -0.01 -0.10 -0.13 -0.02 0.04 -0.00 -0.00 0.00 0.14 0.02 -0.06 -0.01 -0.00 0.01 0.04 0.05 -0.03 0.03 -0.11 -0.03 0.00 -0.01 0.00 -0.16 0.21 -0.16 0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.08 0.05 -0.08 0.17 0.04 0.04 0.01 -0.02 0.01 0.03 0.55 -0.20 -0.02 -0.08 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.16 -0.08 -0.33 0.01 0.01 0.01 0.08 -0.08 0.02 0.07 0.01 0.09 -0.50 0.01 -0.07 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.14 -0.19 0.14 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.07 -0.00 -0.07 0.26 0.17 0.22 -0.00 0.00 0.01 0.07 -0.03 -0.07 -0.05 -0.02 -0.06 -0.00 0.02 0.01 -0.03 -0.03 -0.01 0.11 0.43 0.02 -0.00 -0.02 0.01 -0.01 0.20 -0.03 0.31 0.00 0.16 0.03 0.03 -0.24 -0.00 -0.00 -0.00 0.01 -0.00 0.03 0.00 0.00 -0.01 -0.05 -0.04 0.04 0.05 -0.04 0.06 -0.04 -0.03 -0.00 0.47 0.19 -0.25 0.14 0.34 0.29 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.04 -0.32 0.16 0.35 0.23 0.11 0.30 -0.00 0.02 0.01 0.00 0.00 0.00 -0.01 -0.07 -0.02 -0.00 0.03 -0.03 0.02 -0.38 0.04 -0.05 -0.00 -0.03 -0.02 -0.06 0.47 -0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.02 -0.00 0.29 0.12 -0.15 0.09 0.21 0.17 0.00 -0.00 -0.00 0.00 0.06 -0.01 -0.06 0.01 0.03 0.00 -0.00 -0.01 -0.07 0.04 0.08 0.05 0.03 0.07 -0.03 0.51 0.16 -0.01 -0.01 -0.00 0.02 0.11 0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.09 0.00 0.04 0.01 -0.00 -0.01 -0.01 -0.03 -0.05 0.22 -0.01 0.61 -0.00 0.01 -0.03 -0.18 -0.12 0.17 0.20 -0.13 0.26 0.01 0.01 0.00 -0.13 -0.06 0.07 -0.04 -0.09 -0.08 0.00 -0.00 -0.00 -0.02 0.04 -0.02 -0.04 0.01 0.03 0.00 -0.02 -0.03 -0.31 0.17 0.33 0.22 0.11 0.28 0.01 -0.22 -0.07 -0.02 -0.02 -0.01 0.09 0.38 0.03 -0.00 -0.01 0.01 -0.01 0.16 -0.02 0.27 0.01 0.15 0.02 0.02 -0.20 0.00 0.01 0.02 -0.09 0.01 -0.27 0.00 0.01 -0.01 -0.05 -0.05 0.04 0.05 -0.04 0.06 0.02 0.02 0.00 -0.26 -0.10 0.13 -0.08 -0.17 -0.15 0.00 -0.01 -0.00 -0.00 0.06 -0.01 -0.05 0.02 0.03 -0.00 0.01 0.02 0.15 -0.09 -0.16 -0.11 -0.06 -0.14 0.01 -0.21 -0.07 -0.01 -0.01 -0.01 0.02 0.12 0.02 -0.00 0.02 -0.02 0.01 -0.29 0.03 0.09 0.00 0.04 -0.00 -0.05 0.36 0.00 0.01 0.02 -0.09 0.01 -0.27 0.00 0.03 -0.04 -0.29 -0.23 0.26 0.31 -0.21 0.40 0.00 0.00 0.00 -0.05 -0.02 0.02 -0.01 -0.04 -0.03 -0.01 0.01 0.00 0.02 -0.07 0.03 0.07 -0.02 -0.04 -0.00 0.01 0.01 0.12 -0.07 -0.13 -0.09 -0.05 -0.11 -0.00 0.09 0.03 -0.02 -0.03 -0.01 0.13 0.46 0.01 -0.00 0.02 -0.03 0.01 -0.30 0.03 0.31 0.00 0.18 0.02 -0.05 0.38 -0.00 -0.00 -0.01 0.03 -0.01 0.12 0.00 -0.02 0.03 0.20 0.16 -0.19 -0.23 0.14 -0.29 0.01 0.01 0.00 -0.16 -0.06 0.07 -0.04 -0.11 -0.09 -0.00 0.00 0.00 0.00 -0.03 0.01 0.03 -0.01 -0.02 -0.00 0.00 0.01 0.09 -0.05 -0.09 -0.06 -0.03 -0.07 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 0.04 0.00 -0.00 0.01 0.01 0.00 -0.07 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.04 -0.04 -0.00 -0.23 0.60 -0.30 -0.55 0.16 0.36 0.03 0.01 0.02 -0.47 -0.12 -0.36 0.05 -0.01 -0.02 0.00 -0.00 0.01 -0.03 0.01 -0.02 0.51 -0.16 0.30 0.00 0.03 0.00 0.00 0.01 0.04 -0.01 0.05 -0.01 0.01 -0.45 -0.07 0.00 -0.00 -0.00 -0.01 0.05 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.08 0.04 -0.04 -0.00 -0.00 -0.01 0.01 0.07 0.08 0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.08 0.00 0.07 -0.01 0.09 -0.06 -0.03 -0.01 -0.03 0.54 0.13 0.41 -0.05 0.01 0.01 -0.00 0.00 -0.00 -0.04 0.01 -0.02 0.57 -0.18 0.33 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.05 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.09 0.04 -0.05 -0.00 -0.00 -0.00 0.01 0.06 0.06 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.09 -0.00 -0.08 0.01 -0.08 0.06 0.01 0.00 0.01 -0.21 -0.05 -0.15 0.01 0.01 0.01 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.23 -0.07 0.14 0.00 -0.05 -0.01 0.00 -0.03 -0.06 -0.00 0.03 -0.01 -0.02 0.83 0.14 0.00 -0.02 -0.00 -0.04 0.26 0.01 -0.01 -0.00 0.00 -0.02 0.00 -0.01 0.13 0.06 -0.06 -0.00 -0.00 -0.00 0.01 0.05 0.05 0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.12 0.00 0.10 -0.01 0.08 -0.06 -0.01 -0.00 -0.01 0.11 0.03 0.08 -0.01 -0.00 0.00 0.03 -0.04 0.06 0.01 -0.00 0.00 -0.12 0.04 -0.07 -0.00 0.01 0.00 -0.00 0.01 0.01 0.01 -0.01 0.00 0.01 -0.24 -0.04 0.01 -0.05 -0.01 -0.11 0.82 0.03 -0.02 -0.01 0.01 -0.04 0.01 -0.03 0.28 0.14 -0.14 0.00 0.01 0.01 -0.02 -0.12 -0.14 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.17 0.00 0.15 0.01 -0.06 0.04 -0.01 -0.00 -0.01 0.12 0.03 0.09 -0.01 0.00 0.00 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.07 0.02 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 -0.01 0.00 -0.02 -0.00 -0.04 0.25 0.01 0.02 0.01 -0.01 0.03 -0.00 0.01 -0.35 -0.17 0.17 -0.01 -0.03 -0.03 0.06 0.46 0.53 0.05 0.00 -0.06 0.01 -0.02 0.01 -0.16 -0.00 0.15 -0.03 0.32 -0.23 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.00 0.01 -0.15 0.05 -0.09 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.09 -0.00 -0.03 -0.02 0.02 -0.06 0.01 -0.03 0.57 0.27 -0.28 -0.00 -0.01 -0.02 0.03 0.23 0.26 0.03 0.00 -0.03 -0.02 -0.02 0.03 0.33 -0.01 -0.29 -0.04 0.32 -0.22 0.01 0.00 0.01 -0.15 -0.03 -0.11 0.02 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 0.01 0.00 -0.02 -0.00 -0.05 0.36 0.01 0.01 0.01 -0.01 0.02 0.00 0.01 -0.23 -0.11 0.11 -0.00 -0.01 -0.01 0.02 0.13 0.15 0.01 -0.00 -0.01 -0.04 0.02 0.02 0.54 -0.00 -0.49 0.03 -0.34 0.25 -0.00 -0.00 -0.00 0.03 0.01 0.03 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.09 -0.03 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.03 0.18 0.01 0.01 0.01 -0.01 0.03 -0.00 0.01 -0.25 -0.12 0.12 0.00 0.02 0.02 -0.04 -0.34 -0.39 -0.03 0.01 0.03 -0.01 -0.04 0.04 0.26 -0.02 -0.22 -0.07 0.56 -0.39 -0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 -0.04 0.02 -0.02 0.05 0.00 -0.05 0.01 -0.03 -0.01 -0.02 -0.00 0.00 0.02 0.02 -0.05 -0.34 0.01 0.74 -0.09 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.16 -0.04 0.12 -0.00 0.00 -0.01 0.02 0.00 -0.02 0.01 0.02 0.01 -0.40 -0.07 0.32 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.17 0.05 0.10 -0.06 0.05 -0.15 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.04 -0.03 0.09 0.60 -0.00 -0.09 0.01 0.00 0.03 -0.01 0.00 -0.00 0.01 0.00 0.01 0.00 0.01 -0.00 0.01 -0.21 0.06 -0.17 -0.01 -0.01 0.01 0.03 0.00 -0.03 0.02 0.04 0.04 -0.54 -0.09 0.42 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.18 0.06 0.11 0.16 -0.13 0.40 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.01 -0.03 -0.03 0.08 0.55 0.00 0.20 -0.02 0.00 0.03 -0.01 -0.01 0.01 -0.02 -0.00 -0.02 -0.01 -0.03 0.01 -0.02 0.46 -0.13 0.36 0.03 0.02 -0.03 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.14 0.02 -0.11 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.17 -0.06 -0.10 0.22 -0.18 0.55 -0.00 0.03 -0.00 0.03 0.00 0.01 -0.00 0.00 0.02 0.01 -0.04 -0.25 -0.00 -0.53 0.06 -0.00 -0.01 0.01 -0.01 0.01 -0.03 0.00 -0.04 -0.02 -0.01 0.00 -0.01 0.12 -0.04 0.10 0.02 0.01 -0.01 0.02 0.00 -0.02 0.01 0.03 0.03 -0.33 -0.06 0.26 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.04 0.01 0.02 0.02 0.01 0.03 0.54 -0.18 -0.32 -0.17 0.14 -0.43 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03 0.18 -0.00 -0.15 0.02 -0.00 0.02 0.00 0.01 -0.01 0.03 -0.00 0.04 0.01 -0.03 0.01 -0.02 0.39 -0.11 0.31 0.02 0.02 -0.03 0.00 0.00 -0.00 0.00 0.01 0.01 -0.08 -0.01 0.06 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.03 0.01 0.02 0.02 0.01 0.03 0.54 -0.17 -0.32 0.13 -0.11 0.34 0.00 -0.02 0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.02 -0.02 0.05 0.31 0.00 0.28 -0.03 -0.00 0.03 -0.00 -0.01 0.01 -0.02 0.00 -0.03 -0.01 0.02 -0.01 0.02 -0.36 0.10 -0.28 -0.03 -0.02 0.03 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.11 0.02 -0.09 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 126.07395 1684.21727 1910.82447 2273.21909 0.99936 -0.0351 -0.00632 0.03498 0.99922 -0.01836 0.00695 0.01813 0.99981 asymmetric 1 0.05143 0.04533 0.03810 1.07156 0.94448 0.79391 446044.6 31.93 34.63 51.26 62.64 77.65 104.67 110.20 251.12 273.16 282.90 305.71 310.22 322.31 352.67 361.47 370.78 378.39 403.92 410.48 438.55 449.37 564.15 601.58 645.41 652.37 683.89 737.62 874.60 922.44 970.72 1028.01 1083.68 1142.44 1160.26 1193.53 1258.81 2300.32 2315.17 2321.74 2333.21 2343.48 2355.67 2388.75 4677.26 4720.88 4832.88 4854.53 4922.63 4974.32 4977.00 5017.30 5506.26 5508.05 5508.48 5509.72 5511.12 5511.35 0.169889 0.188105 0.189049 0.122816 -535.189617 -535.171401 -535.170457 -535.236690 118.038 59.877 139.400 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 30.371 116.260 53.915 68.620 1 0.593 1.985 6.428 2 0.593 1.985 6.267 3 0.594 1.982 5.489 4 0.595 1.980 5.091 5 0.596 1.976 4.666 6 0.599 1.967 4.078 7 0.599 1.965 3.976 8 0.627 1.874 2.386 9 0.633 1.854 2.229 10 0.636 1.845 2.164 11 0.644 1.822 2.022 12 0.645 1.817 1.996 13 0.649 1.804 1.926 14 0.660 1.771 1.765 15 0.663 1.761 1.722 16 0.667 1.750 1.677 17 0.670 1.741 1.642 18 0.680 1.709 1.529 19 0.683 1.701 1.502 20 0.696 1.665 1.390 21 0.701 1.650 1.350 22 0.760 1.487 0.992 23 0.781 1.431 0.898 24 0.808 1.364 0.800 25 0.812 1.353 0.786 26 0.832 1.305 0.723 27 0.868 1.222 0.627 28 0.967 1.015 0.436 0.322478e-56 -56.491500 -130.076485 0.448890e+22 21.652140 49.855895 0.598594e-70 -70.222867 -161.694128 1 0.933280e+01 0.970012 2.233535 2 0.860568e+01 0.934785 2.152423 3 0.580939e+01 0.764130 1.759475 4 0.475077e+01 0.676764 1.558307 5 0.382865e+01 0.583045 1.342512 6 0.283401e+01 0.452402 1.041693 7 0.269016e+01 0.429778 0.989600 8 0.115288e+01 0.061785 0.142265 9 0.105422e+01 0.022931 0.052801 10 0.101540e+01 0.006637 0.015282 11 0.933808e+00 -0.029742 -0.068484 12 0.919077e+00 -0.036648 -0.084386 13 0.881492e+00 -0.054782 -0.126139 14 0.798065e+00 -0.097962 -0.225565 15 0.776401e+00 -0.109914 -0.253087 16 0.754534e+00 -0.122321 -0.281655 17 0.737454e+00 -0.132265 -0.304552 18 0.684567e+00 -0.164584 -0.378969 19 0.672000e+00 -0.172630 -0.397496 20 0.622229e+00 -0.206050 -0.474448 21 0.604610e+00 -0.218525 -0.503172 22 0.457179e+00 -0.339914 -0.782680 23 0.420551e+00 -0.376181 -0.866190 24 0.382728e+00 -0.417109 -0.960430 25 0.377158e+00 -0.423477 -0.975092 26 0.353265e+00 -0.451899 -1.040537 27 0.316958e+00 -0.498999 -1.148987 28 0.243649e+00 -0.613235 -1.412025 0.833244e+08 7.920772 18.238252 1 0.984619e+01 0.993268 2.287084 2 0.912020e+01 0.960004 2.210491 3 0.633086e+01 0.801463 1.845436 4 0.527701e+01 0.722388 1.663359 5 0.436116e+01 0.639602 1.472738 6 0.337778e+01 0.528631 1.217219 7 0.323623e+01 0.510039 1.174409 8 0.175664e+01 0.244682 0.563401 9 0.166678e+01 0.221879 0.510894 10 0.163183e+01 0.212675 0.489701 11 0.155924e+01 0.192914 0.444201 12 0.154628e+01 0.189288 0.435852 13 0.151342e+01 0.179961 0.414375 14 0.144176e+01 0.158892 0.365863 15 0.142347e+01 0.153349 0.353098 16 0.140516e+01 0.147727 0.340154 17 0.139098e+01 0.143320 0.330005 18 0.134772e+01 0.129600 0.298415 19 0.133761e+01 0.126328 0.290882 20 0.129823e+01 0.113351 0.261001 21 0.128457e+01 0.108758 0.250426 22 0.117750e+01 0.070963 0.163398 23 0.115335e+01 0.061960 0.142669 24 0.112967e+01 0.052951 0.121923 25 0.112630e+01 0.051653 0.118935 26 0.111221e+01 0.046185 0.106345 27 0.109200e+01 0.038222 0.088009 28 0.105621e+01 0.023749 0.054683 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.968224e+06 5.985976 13.783218 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5185 -5.8637 -0.7469 6.4252 -46.8632 -46.3366 -44.2626 -6.4105 -3.0177 -5.6070 -1.0424 -0.5158 1.5582 -6.4105 -3.0177 -5.6070 -7.5524 -61.2056 -11.1075 -4.9245 -1.6305 14.6546 -26.9474 -7.1135 -6.1383 -13.9387 -758.5613 -624.6532 -397.0645 -140.4160 13.0731 -26.9355 -45.3460 -30.0425 -20.5432 -271.5634 -220.9089 -190.0183 7.4872 -5.2027 52.2615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3595061 7.094E-9 9.715E-5 0.1698894 0.1881053 -535.1714008 -535.1704566 -535.2366898 -5.1235158,2.9337823,2.1897334,-3.3412754,-2.9464105,-2.5495228 C01 [X(H14O7)] -1.8999728 -1.6674165 0.0030485 -1.166368 -0.0612807 -0.1576974 -0.0788888 -1.0556776 0.1115122 -0.1942656 0.1307764 -0.7732998 0.9943749 -0.1206788 0.3014839 -0.1474798 0.4099393 -0.1208682 0.2841104 -0.1116573 0.5103952 0.3795824 -0.0019721 -0.0198875 0.0334026 0.3729676 -0.0624993 0.0267851 -0.0919381 0.3269476 0.4010734 -0.003385 -0.0702275 -0.022144 0.3814749 -0.0419355 -0.0528242 0.016025 0.2963197 -1.0616803 0.2122287 -0.0637598 0.1807755 -0.9628248 -0.0215747 -0.0536555 -0.0140577 -1.1103773 0.6454412 -0.3419101 0.216143 -0.3738058 0.6984183 -0.2282223 0.2336663 -0.2239218 0.5689433 -1.0523665 0.0267813 -0.1470621 0.0311883 -1.2127786 -0.0320777 -0.1341732 -0.001809 -0.6982329 0.4305766 -0.015147 0.0212431 -0.0086998 0.3727134 0.0610981 -0.0051038 0.0026373 0.2853641 0.3098818 -0.0701007 -0.007247 -0.0157638 0.3665253 0.0154276 -0.0292889 -0.0054815 0.4120817 0.5356753 0.2571108 0.0409457 0.2570328 0.9828112 0.1150504 0.0512004 0.1488879 0.3517513 -0.9325017 -0.0020115 0.2314171 0.0149855 -1.1488964 0.0085984 0.2412931 -0.023631 -0.8200826 0.4654383 0.1536664 -0.0580756 0.1652923 0.9985481 -0.0893546 -0.0666848 -0.1257626 0.3603536 -1.0633895 -0.0876523 0.1380875 -0.1001222 -1.0627796 -0.0825544 0.153049 -0.0826811 -0.7337108 0.3795608 -0.001831 0.0081797 0.0298455 0.3872291 0.0628991 -0.0357549 0.0796979 0.3205598 0.9057496 -0.0079428 -0.2671415 -0.0278912 0.3833511 0.0576421 -0.2346368 0.0548392 0.4793415 -0.6778105 -0.0845942 -0.1200597 -0.0608709 -1.0974771 0.0198267 -0.0961071 0.0333005 -1.085758 0.4212963 0.0982081 0.1858305 0.1109043 0.6060038 0.2476613 0.1981831 0.2546369 0.7468319 0.2846727 -0.0041791 0.0737326 -0.0345797 0.408174 -0.0053678 0.0241216 -0.0265341 0.3935619 -1.2133439 0.0025953 0.0216549 0.0126514 -0.9235897 0.0802357 0.024644 0.076802 -1.2079536 0.5867552 -0.1098432 -0.231831 -0.0863912 0.4298317 0.1560524 -0.2643387 0.2030507 0.7366011 0.427382 0.1619378 -0.0957289 0.1205588 0.6660361 -0.2515496 -0.0702197 -0.2931796 0.6403622 75.4588861|-0.0105759|77.2750712|0.0717687|-0.6740084|74.1273685 0.000015081 -0.000175454 -0.000084189 0.000100222 0.000224101 0.000027504 0.000002986 0.000000217 0.000030327 -0.000036329 0.000001653 -0.000016093 0.000126009 -0.000101271 0.000176473 -0.000005104 -0.000018627 -0.000132162 0.000038193 0.000002310 -0.000054193 0.000049716 -0.000027723 0.000048993 -0.000010100 0.000087819 -0.000008096 -0.000203614 0.000161335 -0.000030076 0.000128289 -0.000072110 0.000001286 -0.000088932 0.000059859 -0.000009915 0.000050724 0.000095967 0.000102753 0.000112991 -0.000058081 -0.000018863 -0.000209471 -0.000076792 -0.000010042 -0.000184410 -0.000032149 0.000065190 0.000050465 0.000024351 -0.000068699 0.000084396 -0.000017072 -0.000076612 -0.000030812 -0.000271023 0.000160440 -0.000053125 0.000008468 -0.000014174 0.000062826 0.000184222 -0.000089851 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4829,2.2361,-.5651;-.6507,2.111,-.0444;-2.0244,2.8408,-.0434;2.1176,.9834,-2.0666;-.8231,-1.8585,.4017;-1.5138,-1.3035,-.0401;-2.6454,-.2258,-.7556;-2.751,-.4081,-1.6975;-1.2433,-2.705,.5984;-2.2395,.6731,-.7079;2.4031,.6519,-1.2064;2.0966,-.2837,-1.1776;1.5385,-1.9588,-1.0301;2.1624,-2.4364,-.4694;.6967,-1.9528,-.523;.2751,-.3592,2.4361;-.1682,-.9378,1.777;-.4118,-.1319,3.0749;.8451,1.8195,.7826;1.4203,1.432,.0872;.659,1.0762,1.3959; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4829,2.2361,-.5651;-.6507,2.111,-.0444;-2.0244,2.8408,-.0434;2.1176,.9834,-2.0666;-.8231,-1.8585,.4017;-1.5138,-1.3035,-.0401;-2.6454,-.2258,-.7556;-2.751,-.4081,-1.6975;-1.2433,-2.705,.5984;-2.2395,.6731,-.7079;2.4031,.6519,-1.2064;2.0966,-.2837,-1.1776;1.5385,-1.9588,-1.0301;2.1624,-2.4364,-.4694;.6967,-1.9528,-.523;.2751,-.3592,2.4361;-.1682,-.9378,1.777;-.4118,-.1319,3.0749;.8451,1.8195,.7826;1.4203,1.432,.0872;.659,1.0762,1.3959; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF107 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 375.9156608966 21 21 21 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) -0.0160931982 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989629 0.000000 0.964897 1.555523 0.000000 4.097239 3.608872 4.969835 0.000000 4.258585 3.998206 4.870736 4.776680 0.000000 3.578428 3.521886 4.175589 4.745866 0.990039 0.000000 2.729197 3.153630 3.208853 5.085937 2.706624 1.718736 0.000000 3.143591 3.672878 3.717430 5.076977 3.197992 2.253803 0.965159 0.000000 5.081901 4.894759 5.637171 5.657081 0.965349 1.563685 3.153696 3.580536 0.000000 1.742323 2.243247 2.277399 4.574568 3.105883 2.209011 0.987456 1.552414 3.756431 0.000000 4.245303 3.578445 5.074170 0.965031 4.392813 4.530543 5.144043 5.284867 5.274748 4.669398 0.000000 4.420108 3.816571 5.294458 1.548047 3.674035 3.920218 4.761038 4.876950 4.491283 4.465171 0.984973 0.000000 5.190608 4.725193 6.058368 3.172726 2.763609 3.275056 4.536945 4.609805 3.308722 4.615679 2.755741 1.771699 0.000000 5.927028 5.364049 6.749760 3.774694 3.163228 3.870623 5.299376 5.455605 3.579267 5.394704 3.184137 2.267137 0.965225 0.000000 4.722219 4.308035 5.532879 3.608760 1.781510 2.353891 3.769097 3.956268 2.363678 3.943475 3.188030 2.274645 0.982803 1.544356 0.000000 4.339753 3.621073 4.655680 5.046978 2.755480 3.197366 4.328317 5.123146 3.344488 4.156192 4.338134 4.047522 4.021138 4.039650 3.387310 0.000000 4.157829 3.584094 4.586599 4.867152 1.779865 2.290406 3.613542 4.361621 2.380749 3.613901 4.247346 3.779755 3.440205 3.567028 2.658626 0.982721 0.000000 4.472626 3.849420 4.600122 5.837502 3.208721 3.505682 4.435174 5.322040 3.666752 4.277660 5.183434 4.939456 4.898129 4.949613 4.181990 0.965093 1.547010 0.000000 2.722044 1.733876 3.155848 3.230446 4.056545 3.999249 4.328162 4.903582 4.986661 3.612578 2.783330 3.135567 4.247562 4.627665 3.994609 2.793926 3.101376 3.262317 0.000000 3.082390 2.183486 3.723993 2.307874 3.994860 4.013434 4.470877 4.896044 4.946811 3.821344 1.802238 2.236200 3.572025 3.978025 3.514648 3.168152 3.315806 3.837767 0.982106 0.000000 3.127083 2.204681 3.519359 3.758285 3.434727 3.527847 4.152504 4.837401 4.307253 3.604151 3.161358 3.246326 3.983698 4.251793 3.585871 1.813812 2.210380 2.329218 0.981479 1.555225 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2347,1.4292,-.6027;-1.4699,1.6187,-.0039;-3.0201,1.694,-.1086;1.6524,1.9713,-1.779;.053,-2.0726,.1971;-.7754,-1.8226,-.284;-2.2059,-1.2622,-1.0546;-2.1541,-1.3801,-2.0111;.0255,-3.0321,.2998;-2.2315,-.2852,-.9133;1.9899,1.7105,-.9133;2.1151,.7352,-.9701;2.3242,-1.0241,-.9775;3.0505,-1.2442,-.3812;1.5276,-1.4244,-.5638;.2476,-.4537,2.4183;.1458,-1.0989,1.6841;-.5144,-.6018,2.9918;-.0586,1.9099,.9604;.6761,1.8717,.3098;.0498,1.1023,1.5075; 1.0715608 0.9444830 0.7939143 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= 238 RedAO= T EigKep= 3.08D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.359506064500 -535.359506064495 0.000000000005 -535.359506064 2 5.335141325389e+02 -2.018087714055e+03 5.733051279660e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT63.600S Mon Apr 24 19:54:47 2023 -19.13044 -19.12413 -19.12376 -19.12261 -19.12143 -19.12129 -19.11016 -1.02715 -1.01665 -1.01491 -1.01203 -1.00278 -0.99966 -0.98970 -0.54129 -0.53373 -0.53137 -0.53029 -0.52889 -0.52835 -0.52124 -0.43363 -0.42579 -0.41872 -0.39609 -0.38927 -0.38635 -0.37096 -0.33107 -0.32498 -0.32335 -0.32248 -0.32164 -0.32053 -0.31238 0.00543 0.04479 0.04804 0.05542 0.08019 0.08863 0.10565 0.11377 0.11693 0.13045 0.13596 0.14634 0.15013 0.15526 0.15890 0.16723 0.17851 0.18076 0.18821 0.19402 0.21080 0.21897 0.22043 0.23079 0.23606 0.24121 0.25200 0.25782 0.26646 0.27468 0.27973 0.28789 0.29226 0.29592 0.30573 0.33868 0.35473 0.37688 0.38369 0.39720 0.44678 0.45887 0.49271 0.50474 0.50927 0.52702 0.54178 0.56054 0.57355 0.59163 0.59738 0.61169 0.62895 0.63308 0.65001 0.65889 0.92888 0.95175 0.96288 0.96606 0.98117 0.99041 0.99974 1.00759 1.02070 1.02759 1.03637 1.05357 1.06461 1.06695 1.08282 1.08884 1.09444 1.10192 1.11320 1.12090 1.13362 1.21110 1.23239 1.24038 1.27306 1.28420 1.29364 1.29898 1.30691 1.31293 1.32280 1.34886 1.36671 1.37133 1.37799 1.40675 1.40992 1.41985 1.44413 1.45111 1.46496 1.52682 1.56591 1.58010 1.60595 1.62358 1.63722 1.64726 1.66884 1.68654 1.71086 1.76061 1.76161 1.77876 1.81892 1.82894 2.01386 2.02713 2.02956 2.03579 2.04058 2.05450 2.25401 2.28449 2.29726 2.30494 2.32361 2.36003 2.38397 2.41980 2.56327 2.56683 2.58229 2.59420 2.59950 2.61444 2.69747 2.71275 2.71804 2.75534 2.76420 2.78321 2.80088 2.82085 3.06666 3.07862 3.08326 3.09216 3.09925 3.10579 3.11552 3.12299 3.12520 3.13868 3.15951 3.16332 3.16973 3.18825 3.29135 3.29518 3.30117 3.32203 3.32729 3.33601 3.35358 3.65989 3.68539 3.70468 3.71580 3.72848 3.73739 3.74686 3.88645 3.89570 3.90317 3.91449 3.91759 3.93170 3.94469 4.98867 4.99130 5.00041 5.00952 5.01868 5.03039 5.04642 5.36810 5.38553 5.39547 5.39936 5.41044 5.44544 5.47550 5.64468 5.65479 5.66015 5.66892 5.67310 5.69080 5.74526 49.87162 49.87930 49.88207 49.90444 49.91278 49.93857 49.95348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.757556 0.425286 0.321226 0.309627 -0.765845 0.443117 -0.746898 0.318528 0.335205 0.429439 -0.734386 0.418951 -0.732317 0.311329 0.423716 -0.741530 0.418735 0.318953 -0.805080 0.406295 0.403203 -0.00000 -2.5185 -5.8637 -0.7469 6.4252 -46.8632 -46.3366 -44.2626 -6.4105 -3.0177 -5.6070 -1.0424 -0.5158 1.5582 -6.4105 -3.0177 -5.6070 -7.5524 -61.2056 -11.1076 -4.9245 -1.6305 14.6546 -26.9474 -7.1136 -6.1383 -13.9387 -758.5614 -624.6533 -397.0647 -140.4160 13.0731 -26.9355 -45.3459 -30.0424 -20.5432 -271.5634 -220.9089 -190.0184 7.4872 -5.2027 52.2615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF107 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3595061 RMSD=6.597e-09 Dipole=-1.8999715,-1.6674159,0.003049 Quadrupole=-5.1235141,2.9337821,2.189732,-3.3412751,-2.9464054,-2.5495239 PG=C01 [X(H14O7)] 0 -1.4829305034 2.2361036747 -0.5650887024 0 -0.6506904116 2.1110299407 -0.0444176719 0 -2.0244150157 2.8407781483 -0.0433704595 0 2.117585533 0.983433052 -2.0665769428 0 -0.8231262116 -1.8584629103 0.4017255498 0 -1.513754414 -1.3034661464 -0.0400750256 0 -2.6453970055 -0.2257816494 -0.7556407769 0 -2.7510042543 -0.4080875256 -1.697523795 0 -1.243335547 -2.7050058701 0.5984165058 0 -2.2395267273 0.6731406249 -0.707915365 0 2.4031333376 0.6518812645 -1.2064487178 0 2.0965544434 -0.2837188715 -1.1775709452 0 1.5385405978 -1.9587649311 -1.0300588491 0 2.162367824 -2.4364016949 -0.4693792234 0 0.6966619874 -1.9528057072 -0.5230019986 0 0.2750603787 -0.3591908749 2.4361390782 0 -0.1682190471 -0.9378003619 1.7770063781 0 -0.4117876639 -0.1319353233 3.0748876285 0 0.8451190106 1.8195096415 0.7825614295 0 1.420334397 1.4319617554 0.0872441451 0 0.6590023894 1.0762084358 1.3958841588 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4829,2.2361,-.5651;-.6507,2.111,-.0444;-2.0244,2.8408,-.0434;2.1176,.9834,-2.0666;-.8231,-1.8585,.4017;-1.5138,-1.3035,-.0401;-2.6454,-.2258,-.7556;-2.751,-.4081,-1.6975;-1.2433,-2.705,.5984;-2.2395,.6731,-.7079;2.4031,.6519,-1.2064;2.0966,-.2837,-1.1776;1.5385,-1.9588,-1.0301;2.1624,-2.4364,-.4694;.6967,-1.9528,-.523;.2751,-.3592,2.4361;-.1682,-.9378,1.777;-.4118,-.1319,3.0749;.8451,1.8195,.7826;1.4203,1.432,.0872;.659,1.0762,1.3959; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF107 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 375.9156608966 21 21 21 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) -0.0160931982 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989629 0.000000 0.964897 1.555523 0.000000 4.097239 3.608872 4.969835 0.000000 4.258585 3.998206 4.870736 4.776680 0.000000 3.578428 3.521886 4.175589 4.745866 0.990039 0.000000 2.729197 3.153630 3.208853 5.085937 2.706624 1.718736 0.000000 3.143591 3.672878 3.717430 5.076977 3.197992 2.253803 0.965159 0.000000 5.081901 4.894759 5.637171 5.657081 0.965349 1.563685 3.153696 3.580536 0.000000 1.742323 2.243247 2.277399 4.574568 3.105883 2.209011 0.987456 1.552414 3.756431 0.000000 4.245303 3.578445 5.074170 0.965031 4.392813 4.530543 5.144043 5.284867 5.274748 4.669398 0.000000 4.420108 3.816571 5.294458 1.548047 3.674035 3.920218 4.761038 4.876950 4.491283 4.465171 0.984973 0.000000 5.190608 4.725193 6.058368 3.172726 2.763609 3.275056 4.536945 4.609805 3.308722 4.615679 2.755741 1.771699 0.000000 5.927028 5.364049 6.749760 3.774694 3.163228 3.870623 5.299376 5.455605 3.579267 5.394704 3.184137 2.267137 0.965225 0.000000 4.722219 4.308035 5.532879 3.608760 1.781510 2.353891 3.769097 3.956268 2.363678 3.943475 3.188030 2.274645 0.982803 1.544356 0.000000 4.339753 3.621073 4.655680 5.046978 2.755480 3.197366 4.328317 5.123146 3.344488 4.156192 4.338134 4.047522 4.021138 4.039650 3.387310 0.000000 4.157829 3.584094 4.586599 4.867152 1.779865 2.290406 3.613542 4.361621 2.380749 3.613901 4.247346 3.779755 3.440205 3.567028 2.658626 0.982721 0.000000 4.472626 3.849420 4.600122 5.837502 3.208721 3.505682 4.435174 5.322040 3.666752 4.277660 5.183434 4.939456 4.898129 4.949613 4.181990 0.965093 1.547010 0.000000 2.722044 1.733876 3.155848 3.230446 4.056545 3.999249 4.328162 4.903582 4.986661 3.612578 2.783330 3.135567 4.247562 4.627665 3.994609 2.793926 3.101376 3.262317 0.000000 3.082390 2.183486 3.723993 2.307874 3.994860 4.013434 4.470877 4.896044 4.946811 3.821344 1.802238 2.236200 3.572025 3.978025 3.514648 3.168152 3.315806 3.837767 0.982106 0.000000 3.127083 2.204681 3.519359 3.758285 3.434727 3.527847 4.152504 4.837401 4.307253 3.604151 3.161358 3.246326 3.983698 4.251793 3.585871 1.813812 2.210380 2.329218 0.981479 1.555225 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2347,1.4292,-.6027;-1.4699,1.6187,-.0039;-3.0201,1.694,-.1086;1.6524,1.9713,-1.779;.053,-2.0726,.1971;-.7754,-1.8226,-.284;-2.2059,-1.2622,-1.0546;-2.1541,-1.3801,-2.0111;.0255,-3.0321,.2998;-2.2315,-.2852,-.9133;1.9899,1.7105,-.9133;2.1151,.7352,-.9701;2.3242,-1.0241,-.9775;3.0505,-1.2442,-.3812;1.5276,-1.4244,-.5638;.2476,-.4537,2.4183;.1458,-1.0989,1.6841;-.5144,-.6018,2.9918;-.0586,1.9099,.9604;.6761,1.8717,.3098;.0498,1.1023,1.5075; 1.0715608 0.9444830 0.7939143 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= 238 RedAO= T EigKep= 3.08D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.359506064500 -535.359506064494 0.000000000006 -535.359506064 2 5.335141325389e+02 -2.018087714055e+03 5.733051279660e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.7713 159.54 0.0215 0.000 35 36 0.69174 -535.073914982 2 Singlet-A 7.9435 156.08 0.0110 0.000 32 36 0.28836 33 36 0.54863 34 36 0.27567 3 Singlet-A 7.9568 155.82 0.0666 0.000 31 36 0.14044 32 36 -0.20989 33 36 -0.18534 34 36 0.59981 4 Singlet-A 8.0062 154.86 0.0168 0.000 30 36 -0.16916 32 36 0.54037 33 36 -0.35274 34 36 0.10339 5 Singlet-A 8.0448 154.12 0.1388 0.000 30 36 -0.15769 31 36 0.64344 6 Singlet-A 8.0711 153.61 0.1046 0.000 30 36 0.63595 31 36 0.13257 32 36 0.17657 32 37 -0.11112 7 Singlet-A 8.2031 151.14 0.1528 0.000 29 36 0.67820 29 38 -0.10350 8 Singlet-A 8.9084 139.18 0.0116 0.000 34 36 0.13958 34 37 -0.15946 34 38 -0.19093 35 37 0.53646 35 38 0.28527 9 Singlet-A 8.9492 138.54 0.0219 0.000 31 37 0.16721 32 37 0.11015 32 38 -0.10351 34 37 -0.12554 35 37 -0.33238 35 38 0.50663 10 Singlet-A 9.0374 137.19 0.0407 0.000 28 36 -0.12347 31 37 -0.13356 31 39 -0.13275 32 37 -0.16608 32 38 0.14843 33 36 0.10482 34 37 0.28816 34 38 0.30175 34 39 -0.18462 35 38 0.30826 35 39 -0.14634 11 Singlet-A 9.0506 136.99 0.0337 0.000 31 36 0.12751 31 37 0.20645 32 36 0.10173 32 37 0.32450 32 38 -0.15431 32 40 -0.12363 33 37 -0.24397 33 38 0.14489 34 37 0.15421 34 38 0.19643 34 39 -0.12330 35 37 0.20710 35 39 -0.18064 12 Singlet-A 9.0741 136.63 0.0183 0.000 29 37 -0.10588 30 36 0.13972 30 39 0.12752 32 37 0.36891 33 37 0.43598 33 40 0.10462 34 37 -0.16271 13 Singlet-A 9.1110 136.08 0.0109 0.000 31 37 -0.17626 31 38 -0.24561 31 39 0.21841 32 37 0.16289 33 38 -0.16614 33 39 0.18138 34 36 -0.12361 34 37 0.12494 34 38 0.14969 34 39 0.19652 35 37 0.15564 35 38 0.18115 35 39 0.27432 14 Singlet-A 9.1367 135.70 0.0215 0.000 28 36 -0.11773 30 36 0.10888 30 37 0.54243 30 39 0.22018 33 37 0.13017 33 39 0.14116 34 38 -0.10510 15 Singlet-A 9.2082 134.65 0.0270 0.000 28 36 -0.23552 31 38 0.27308 32 38 -0.31974 33 38 -0.15917 33 39 -0.15158 35 39 0.37632 16 Singlet-A 9.2221 134.44 0.0049 0.000 29 38 0.11272 31 37 0.11322 31 39 -0.12684 32 38 0.17022 33 37 0.15359 33 38 0.40579 34 37 0.12160 35 39 0.40156 17 Singlet-A 9.2649 133.82 0.0057 0.000 28 36 0.16379 30 37 0.11417 31 37 0.19784 31 38 -0.18071 32 37 -0.24345 34 37 -0.35528 34 38 0.39353 18 Singlet-A 9.2834 133.56 0.0098 0.000 28 36 0.30303 29 38 -0.10791 31 37 0.20092 31 38 -0.11683 32 38 -0.20974 33 37 0.30590 33 38 -0.18173 34 37 0.34468 34 38 -0.11079 19 Singlet-A 9.3418 132.72 0.0482 0.000 30 38 0.44189 31 37 -0.22011 32 38 -0.33140 33 38 0.24039 33 39 0.13906 20 Singlet-A 9.3487 132.62 0.0164 0.000 28 36 -0.21414 29 37 -0.10463 29 38 0.24749 30 38 0.39379 31 37 0.34636 33 38 -0.18753 PT1553.400S Mon Apr 24 19:58:03 2023 -19.13044 -19.12413 -19.12376 -19.12261 -19.12143 -19.12129 -19.11016 -1.02715 -1.01665 -1.01491 -1.01203 -1.00278 -0.99966 -0.98970 -0.54129 -0.53373 -0.53137 -0.53029 -0.52889 -0.52835 -0.52124 -0.43363 -0.42579 -0.41872 -0.39609 -0.38927 -0.38635 -0.37096 -0.33107 -0.32498 -0.32335 -0.32248 -0.32164 -0.32053 -0.31238 0.00543 0.04479 0.04804 0.05542 0.08019 0.08863 0.10565 0.11377 0.11693 0.13045 0.13596 0.14634 0.15013 0.15526 0.15890 0.16723 0.17851 0.18076 0.18821 0.19402 0.21080 0.21897 0.22043 0.23079 0.23606 0.24121 0.25200 0.25782 0.26646 0.27468 0.27973 0.28789 0.29226 0.29592 0.30573 0.33868 0.35473 0.37688 0.38369 0.39720 0.44678 0.45887 0.49271 0.50474 0.50927 0.52702 0.54178 0.56054 0.57355 0.59163 0.59738 0.61169 0.62895 0.63308 0.65001 0.65889 0.92888 0.95175 0.96288 0.96606 0.98117 0.99041 0.99974 1.00759 1.02070 1.02759 1.03637 1.05357 1.06461 1.06695 1.08282 1.08884 1.09444 1.10192 1.11320 1.12090 1.13362 1.21110 1.23239 1.24038 1.27306 1.28420 1.29364 1.29898 1.30691 1.31293 1.32280 1.34886 1.36671 1.37133 1.37799 1.40675 1.40992 1.41985 1.44413 1.45111 1.46496 1.52682 1.56591 1.58010 1.60595 1.62358 1.63722 1.64726 1.66884 1.68654 1.71086 1.76061 1.76161 1.77876 1.81892 1.82894 2.01386 2.02713 2.02956 2.03579 2.04058 2.05450 2.25401 2.28449 2.29726 2.30494 2.32361 2.36003 2.38397 2.41980 2.56327 2.56683 2.58229 2.59420 2.59950 2.61444 2.69747 2.71275 2.71804 2.75534 2.76420 2.78321 2.80088 2.82085 3.06666 3.07862 3.08326 3.09216 3.09925 3.10579 3.11552 3.12299 3.12520 3.13868 3.15951 3.16332 3.16973 3.18825 3.29135 3.29518 3.30117 3.32203 3.32729 3.33601 3.35358 3.65989 3.68539 3.70468 3.71580 3.72848 3.73739 3.74686 3.88645 3.89570 3.90317 3.91449 3.91759 3.93170 3.94469 4.98867 4.99130 5.00041 5.00952 5.01868 5.03039 5.04642 5.36810 5.38553 5.39547 5.39936 5.41044 5.44544 5.47550 5.64468 5.65479 5.66015 5.66892 5.67310 5.69080 5.74526 49.87162 49.87930 49.88207 49.90444 49.91278 49.93857 49.95348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.757556 0.425286 0.321226 0.309627 -0.765845 0.443117 -0.746898 0.318528 0.335205 0.429439 -0.734386 0.418951 -0.732317 0.311329 0.423716 -0.741530 0.418735 0.318953 -0.805080 0.406295 0.403203 -0.00000 -2.5185 -5.8637 -0.7469 6.4252 -46.8632 -46.3366 -44.2626 -6.4105 -3.0177 -5.6070 -1.0424 -0.5158 1.5582 -6.4105 -3.0177 -5.6070 -7.5524 -61.2056 -11.1076 -4.9245 -1.6305 14.6546 -26.9474 -7.1136 -6.1383 -13.9387 -758.5614 -624.6533 -397.0647 -140.4160 13.0731 -26.9355 -45.3459 -30.0424 -20.5432 -271.5634 -220.9089 -190.0184 7.4872 -5.2027 52.2615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF107 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3595061 RMSD=6.597e-09 PG=C01 [X(H14O7)] 0 -1.4829305034 2.2361036747 -0.5650887024 0 -0.6506904116 2.1110299407 -0.0444176719 0 -2.0244150157 2.8407781483 -0.0433704595 0 2.117585533 0.983433052 -2.0665769428 0 -0.8231262116 -1.8584629103 0.4017255498 0 -1.513754414 -1.3034661464 -0.0400750256 0 -2.6453970055 -0.2257816494 -0.7556407769 0 -2.7510042543 -0.4080875256 -1.697523795 0 -1.243335547 -2.7050058701 0.5984165058 0 -2.2395267273 0.6731406249 -0.707915365 0 2.4031333376 0.6518812645 -1.2064487178 0 2.0965544434 -0.2837188715 -1.1775709452 0 1.5385405978 -1.9587649311 -1.0300588491 0 2.162367824 -2.4364016949 -0.4693792234 0 0.6966619874 -1.9528057072 -0.5230019986 0 0.2750603787 -0.3591908749 2.4361390782 0 -0.1682190471 -0.9378003619 1.7770063781 0 -0.4117876639 -0.1319353233 3.0748876285 0 0.8451190106 1.8195096415 0.7825614295 0 1.420334397 1.4319617554 0.0872441451 0 0.6590023894 1.0762084358 1.3958841588 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4829,2.2361,-.5651;-.6507,2.111,-.0444;-2.0244,2.8408,-.0434;2.1176,.9834,-2.0666;-.8231,-1.8585,.4017;-1.5138,-1.3035,-.0401;-2.6454,-.2258,-.7556;-2.751,-.4081,-1.6975;-1.2433,-2.705,.5984;-2.2395,.6731,-.7079;2.4031,.6519,-1.2064;2.0966,-.2837,-1.1776;1.5385,-1.9588,-1.0301;2.1624,-2.4364,-.4694;.6967,-1.9528,-.523;.2751,-.3592,2.4361;-.1682,-.9378,1.777;-.4118,-.1319,3.0749;.8451,1.8195,.7826;1.4203,1.432,.0872;.659,1.0762,1.3959; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF107 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 375.9156608966 21 21 21 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) -0.0160931982 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989629 0.000000 0.964897 1.555523 0.000000 4.097239 3.608872 4.969835 0.000000 4.258585 3.998206 4.870736 4.776680 0.000000 3.578428 3.521886 4.175589 4.745866 0.990039 0.000000 2.729197 3.153630 3.208853 5.085937 2.706624 1.718736 0.000000 3.143591 3.672878 3.717430 5.076977 3.197992 2.253803 0.965159 0.000000 5.081901 4.894759 5.637171 5.657081 0.965349 1.563685 3.153696 3.580536 0.000000 1.742323 2.243247 2.277399 4.574568 3.105883 2.209011 0.987456 1.552414 3.756431 0.000000 4.245303 3.578445 5.074170 0.965031 4.392813 4.530543 5.144043 5.284867 5.274748 4.669398 0.000000 4.420108 3.816571 5.294458 1.548047 3.674035 3.920218 4.761038 4.876950 4.491283 4.465171 0.984973 0.000000 5.190608 4.725193 6.058368 3.172726 2.763609 3.275056 4.536945 4.609805 3.308722 4.615679 2.755741 1.771699 0.000000 5.927028 5.364049 6.749760 3.774694 3.163228 3.870623 5.299376 5.455605 3.579267 5.394704 3.184137 2.267137 0.965225 0.000000 4.722219 4.308035 5.532879 3.608760 1.781510 2.353891 3.769097 3.956268 2.363678 3.943475 3.188030 2.274645 0.982803 1.544356 0.000000 4.339753 3.621073 4.655680 5.046978 2.755480 3.197366 4.328317 5.123146 3.344488 4.156192 4.338134 4.047522 4.021138 4.039650 3.387310 0.000000 4.157829 3.584094 4.586599 4.867152 1.779865 2.290406 3.613542 4.361621 2.380749 3.613901 4.247346 3.779755 3.440205 3.567028 2.658626 0.982721 0.000000 4.472626 3.849420 4.600122 5.837502 3.208721 3.505682 4.435174 5.322040 3.666752 4.277660 5.183434 4.939456 4.898129 4.949613 4.181990 0.965093 1.547010 0.000000 2.722044 1.733876 3.155848 3.230446 4.056545 3.999249 4.328162 4.903582 4.986661 3.612578 2.783330 3.135567 4.247562 4.627665 3.994609 2.793926 3.101376 3.262317 0.000000 3.082390 2.183486 3.723993 2.307874 3.994860 4.013434 4.470877 4.896044 4.946811 3.821344 1.802238 2.236200 3.572025 3.978025 3.514648 3.168152 3.315806 3.837767 0.982106 0.000000 3.127083 2.204681 3.519359 3.758285 3.434727 3.527847 4.152504 4.837401 4.307253 3.604151 3.161358 3.246326 3.983698 4.251793 3.585871 1.813812 2.210380 2.329218 0.981479 1.555225 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2347,1.4292,-.6027;-1.4699,1.6187,-.0039;-3.0201,1.694,-.1086;1.6524,1.9713,-1.779;.053,-2.0726,.1971;-.7754,-1.8226,-.284;-2.2059,-1.2622,-1.0546;-2.1541,-1.3801,-2.0111;.0255,-3.0321,.2998;-2.2315,-.2852,-.9133;1.9899,1.7105,-.9133;2.1151,.7352,-.9701;2.3242,-1.0241,-.9775;3.0505,-1.2442,-.3812;1.5276,-1.4244,-.5638;.2476,-.4537,2.4183;.1458,-1.0989,1.6841;-.5144,-.6018,2.9918;-.0586,1.9099,.9604;.6761,1.8717,.3098;.0498,1.1023,1.5075; 1.0715608 0.9444830 0.7939143 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= 399 RedAO= T EigKep= 1.86D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.365083756474 -535.378297676079 -0.013213919605 -535.378356162815 -0.000058486736 -535.378367551845 -0.000011389030 -535.378374040169 -0.000006488325 -535.378374083143 -0.000000042974 -535.378374093912 -0.000000010769 -535.378374094158 -0.000000000246 -535.378374094 8 5.334696012391e+02 -2.018204873344e+03 5.734479505257e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT475S Mon Apr 24 19:59:03 2023 -19.13015 -19.12399 -19.12354 -19.12245 -19.12122 -19.12106 -19.10996 -1.02630 -1.01566 -1.01394 -1.01101 -1.00172 -0.99866 -0.98862 -0.54031 -0.53270 -0.53030 -0.52923 -0.52777 -0.52722 -0.52018 -0.43363 -0.42590 -0.41887 -0.39635 -0.38945 -0.38660 -0.37130 -0.33132 -0.32527 -0.32363 -0.32271 -0.32183 -0.32083 -0.31265 0.00429 0.04348 0.04650 0.05388 0.07816 0.08701 0.10380 0.11263 0.11609 0.12954 0.13437 0.14558 0.14904 0.15428 0.15726 0.16530 0.17626 0.17839 0.18593 0.19246 0.20815 0.21484 0.21774 0.22788 0.23220 0.23889 0.24733 0.25524 0.25812 0.27102 0.27736 0.28407 0.28856 0.29252 0.30391 0.33079 0.34449 0.36434 0.36530 0.38438 0.43256 0.44274 0.47559 0.48282 0.48860 0.50228 0.51620 0.52046 0.53233 0.54159 0.54588 0.55695 0.56810 0.57620 0.59419 0.60392 0.60917 0.61927 0.63477 0.63704 0.64388 0.67709 0.68279 0.69803 0.72224 0.74253 0.74802 0.77970 0.78354 0.79820 0.80653 0.81601 0.81921 0.83402 0.84097 0.84457 0.86402 0.87359 0.87845 0.88475 0.89798 0.90620 0.91180 0.92119 0.93845 0.94680 0.95377 0.96327 0.97150 0.97501 0.99372 1.00928 1.02603 1.03888 1.04065 1.05034 1.05584 1.06319 1.06780 1.08092 1.09070 1.09504 1.10380 1.10812 1.12209 1.12944 1.13093 1.13477 1.15421 1.17407 1.18381 1.21051 1.21789 1.23589 1.24018 1.24781 1.26778 1.29621 1.30596 1.31322 1.31858 1.33531 1.34551 1.36725 1.37637 1.39865 1.43478 1.44901 1.46371 1.50956 1.52262 1.53854 1.54255 1.55725 1.56435 1.57079 1.58709 1.59455 1.60166 1.60671 1.62426 1.66309 1.68381 1.71170 1.74559 1.76631 1.82260 1.83688 1.85242 1.87257 1.90129 2.00650 2.06562 2.17161 2.20346 2.20625 2.22253 2.22739 2.25939 2.28903 2.32729 2.66049 2.70709 2.71635 2.72596 2.73830 2.75057 2.76264 2.78656 2.80398 2.82589 2.87448 2.88548 2.89298 2.93813 3.07913 3.08466 3.11694 3.13658 3.14673 3.16366 3.17030 3.17585 3.21694 3.23919 3.24485 3.27242 3.29030 3.30680 3.30924 3.32809 3.34294 3.36414 3.36805 3.39970 3.40863 3.42686 3.43615 3.44965 3.46592 3.47017 3.48616 3.49654 3.51029 3.52621 3.54285 3.57601 3.57958 3.59702 3.62166 3.77490 3.78637 3.79041 3.82311 3.84297 3.88008 3.96260 4.00760 4.01613 4.02703 4.03849 4.04093 4.07753 4.11954 4.13964 4.16983 4.17263 4.19340 4.22400 4.23184 4.25452 4.29452 4.30281 4.32238 4.32544 4.34270 4.37337 4.40605 4.62302 4.63005 4.63903 4.65057 4.65381 4.65977 4.74967 4.82440 4.84035 4.84800 4.85906 4.87298 4.87956 4.88505 5.03118 5.03675 5.05154 5.07090 5.08016 5.09807 5.12984 5.14020 5.14326 5.15015 5.15809 5.20005 5.21549 5.27173 5.27767 5.28299 5.28970 5.29245 5.31612 5.32584 5.33513 5.35988 5.36665 5.37651 5.38693 5.39525 5.41885 5.43679 5.44094 5.45669 5.45994 5.47195 5.48035 5.48755 5.56746 5.57758 5.58009 5.58092 5.58487 5.59084 5.59823 5.61362 5.63456 5.66348 5.68268 5.69067 5.70056 5.71109 5.75058 5.76995 5.79092 5.80190 5.87855 5.89451 5.92487 5.97301 6.92633 6.93285 6.94076 6.96677 6.98566 6.98857 6.99723 7.00048 7.00478 7.02136 7.05278 7.07342 7.09497 7.14089 14.37314 14.38224 14.38654 14.38831 14.39206 14.39374 14.39531 14.39850 14.40319 14.40830 14.41368 14.41476 14.41989 14.43593 14.43890 14.44729 14.45171 14.45628 14.46697 14.47628 14.49403 14.65945 14.66297 14.66490 14.67207 14.67619 14.67840 14.69749 15.05079 15.05864 15.05998 15.06708 15.06721 15.07208 15.07669 50.00206 50.00351 50.00832 50.01411 50.01882 50.05290 50.07855 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.826141 0.516296 0.301386 0.292061 -0.791822 0.510812 -0.803059 0.297034 0.296658 0.501188 -0.788018 0.496049 -0.799776 0.296883 0.497334 -0.794017 0.489248 0.295247 -0.897470 0.457883 0.452226 -0.00000 -2.4077 -5.6581 -0.7331 6.1926 -46.3286 -45.7510 -43.8551 -6.1027 -2.8481 -5.3526 -1.0171 -0.4394 1.4564 -6.1027 -2.8481 -5.3526 -7.1469 -59.0555 -10.6279 -4.8471 -1.5067 14.2444 -26.0817 -6.5873 -6.0376 -13.5317 -753.2486 -619.5330 -393.5159 -136.2127 12.6662 -24.1370 -43.7523 -28.8838 -19.0047 -268.2663 -219.2316 -189.0439 7.4900 -4.8786 50.3424 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF107 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3783741 RMSD=7.973e-09 Dipole=-1.8258855,-1.6130422,-0.0025764 Quadrupole=-4.8831815,2.8186011,2.0645804,-3.1604385,-2.7956416,-2.4498996 PG=C01 [X(H14O7)] 0 -1.4829305034 2.2361036747 -0.5650887024 0 -0.6506904116 2.1110299407 -0.0444176719 0 -2.0244150157 2.8407781483 -0.0433704595 0 2.117585533 0.983433052 -2.0665769428 0 -0.8231262116 -1.8584629103 0.4017255498 0 -1.513754414 -1.3034661464 -0.0400750256 0 -2.6453970055 -0.2257816494 -0.7556407769 0 -2.7510042543 -0.4080875256 -1.697523795 0 -1.243335547 -2.7050058701 0.5984165058 0 -2.2395267273 0.6731406249 -0.707915365 0 2.4031333376 0.6518812645 -1.2064487178 0 2.0965544434 -0.2837188715 -1.1775709452 0 1.5385405978 -1.9587649311 -1.0300588491 0 2.162367824 -2.4364016949 -0.4693792234 0 0.6966619874 -1.9528057072 -0.5230019986 0 0.2750603787 -0.3591908749 2.4361390782 0 -0.1682190471 -0.9378003619 1.7770063781 0 -0.4117876639 -0.1319353233 3.0748876285 0 0.8451190106 1.8195096415 0.7825614295 0 1.420334397 1.4319617554 0.0872441451 0 0.6590023894 1.0762084358 1.3958841588