Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF90 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:.9374,-.9604,-2.6452;.0443,-.9254,-2.2455;.8749,-.3888,-3.4163;1.0551,1.2904,-.5216;-.8933,-1.3005,1.248;.0961,-1.2533,1.3057;-.6258,1.9801,-.3227;-.8252,1.8144,.6197;-1.147,-2.1387,1.6469;-1.0558,1.239,-.7762;1.885,.792,-.6704;1.6555,.18,-1.3983;-1.4533,-.639,-1.3285;-2.2947,-1.0052,-1.6171;-1.3112,-.9767,-.4168;1.7414,-.931,1.3897;1.803,-.3906,2.1838;1.8457,-.2887,.6437;-1.2851,1.2432,2.3046;-1.2205,.3017,2.0544;-2.2304,1.4219,2.3161; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071433/Gau-33915.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071433/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF9 #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/ CONF90 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 4 5 5 5 5 6 7 7 8 11 11 13 13 16 16 19 19 2 3 12 13 7 11 6 9 15 20 16 8 10 19 12 18 14 15 17 18 20 21 0.9791 0.9619 1.836 1.7793 1.8277 0.9795 0.9922 0.9624 1.7467 1.8233 1.6787 0.9775 0.9694 1.8376 0.9783 1.7018 0.962 0.9826 0.9625 0.9899 0.9764 0.9621 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 4 4 8 4 4 12 2 2 14 6 6 17 8 8 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 12 12 9 15 20 15 20 20 8 10 10 12 18 18 14 15 15 17 18 18 20 21 21 104.2834 93.2868 101.5774 106.2769 106.5696 96.3932 119.571 122.3247 102.4568 103.2099 93.9367 103.3537 103.4486 100.7359 99.8992 121.3472 107.5276 105.9004 102.2304 100.9592 104.5129 92.7598 101.4889 104.3093 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 7 5 7 1 5 11 5 1 7 5 7 1 5 11 5 2 4 6 8 12 15 18 20 2 4 6 8 12 15 18 20 13 11 16 19 11 13 16 19 13 11 16 19 11 13 16 19 4 2 1 14 5 4 8 4 4 2 1 14 5 4 8 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.7291 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 171.5125 179.1386 171.1968 171.8258 169.8158 176.5635 166.7757 180.6075 182.8995 171.5857 178.294 185.2705 183.249 176.2725 177.6227 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 12 12 6 6 9 9 20 20 9 9 15 15 20 20 6 6 9 9 15 15 8 8 10 10 4 4 10 10 4 4 12 12 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 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 11 11 11 11 19 19 19 19 16 16 16 16 4 18 4 18 14 15 14 15 2 14 2 14 2 14 17 18 17 18 17 18 8 21 8 21 8 21 12 18 12 18 20 21 20 21 6 17 6 17 -30.5486 71.5511 74.0643 176.164 73.9637 -162.6359 175.0684 -61.5311 20.7814 155.053 -100.297 33.9746 120.0197 -105.7087 -96.0952 157.199 133.187 26.4811 29.7552 -76.9507 78.1581 178.4049 -167.7362 -67.4895 -29.4027 70.844 123.3858 21.9107 19.4382 -82.037 -62.3987 -166.9616 33.4012 -71.1616 40.073 -65.0344 -65.3044 -170.4119 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 364 245 392.5157011358 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= 2.50D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 23 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00172 0.00284 0.00311 0.00460 0.00541 0.00585 0.00935 0.01005 0.01149 0.01256 0.01289 0.01656 0.01828 0.02130 0.02749 0.03865 0.04058 0.04331 0.04635 0.04969 0.05032 0.05271 0.05605 0.05761 0.05980 0.06155 0.06389 0.06552 0.06611 0.06713 0.07112 0.07614 0.07675 0.07776 0.08337 0.08800 0.09381 0.10112 0.11600 0.12663 0.13018 0.21690 0.46124 0.47323 0.48548 0.49809 0.50642 0.51034 0.51379 0.53162 0.54931 0.54980 0.55041 0.55064 0.59060 0.62537 -1.28672295e-07 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 1.85502 1.82359 3.48600 3.39851 3.48242 1.85508 1.86988 1.82366 3.35990 3.43079 3.27915 1.85137 1.84526 3.49456 1.85244 3.31172 1.82374 1.86010 1.82401 1.86837 1.85371 1.82371 1.83394 1.63265 1.91165 1.85779 1.87629 1.74876 2.09335 2.12253 1.72664 1.82077 1.61436 1.80414 1.80372 1.79275 1.74863 2.12509 1.91912 1.85427 1.90473 1.76549 1.83678 1.63768 1.91435 1.83664 2.96693 2.96484 3.06281 2.97531 2.95488 2.93524 3.10139 2.90345 3.21043 3.18077 3.00607 3.04474 3.22875 3.19167 3.02945 3.15484 -0.49894 1.31379 1.35145 -3.11901 1.06367 -3.02160 2.97561 -1.10966 0.32723 2.72614 -1.80920 0.58972 2.11251 -1.77176 -1.53434 2.84095 2.46258 0.55468 0.70077 -1.20712 1.39527 -2.97327 -2.85545 -0.94081 -0.50044 1.41420 2.21526 0.43606 0.40796 -1.37124 -1.13987 -2.99570 0.50117 -1.35466 0.60521 -1.37236 -1.23842 3.06720 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00006 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00003 -0.00001 0.00014 0.00021 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00011 0.00028 -0.00003 -0.00000 0.00019 -0.00002 0.00039 -0.00001 -0.00002 -0.00002 -0.00005 -0.00004 -0.00002 0.00001 0.00013 0.00004 -0.00010 0.00015 -0.00018 0.00005 0.00007 -0.00001 -0.00023 -0.00001 -0.00000 -0.00002 -0.00010 -0.00002 -0.00002 0.00010 0.00007 -0.00005 0.00003 0.00011 -0.00006 0.00025 0.00006 -0.00003 0.00003 0.00004 0.00003 -0.00004 -0.00027 0.00010 0.00007 0.00003 -0.00014 0.00006 0.00013 -0.00024 -0.00027 -0.00024 0.00030 0.00018 0.00007 0.00027 0.00016 -0.00053 -0.00032 -0.00045 -0.00024 -0.00000 0.00010 0.00004 0.00015 -0.00018 -0.00008 0.00045 0.00032 0.00036 0.00022 0.00038 0.00024 0.00003 0.00035 -0.00031 0.00001 -0.00010 0.00022 -0.00016 -0.00013 -0.00015 -0.00012 -0.00026 -0.00034 -0.00029 -0.00038 0.00003 0.00000 0.00009 0.00007 -0.00002 -0.00000 0.00000 0.00018 0.00003 -0.00002 0.00000 -0.00001 -0.00013 0.00014 -0.00016 -0.00000 -0.00008 -0.00012 -0.00002 0.00029 -0.00001 -0.00002 -0.00001 -0.00005 -0.00002 -0.00001 0.00000 0.00018 0.00021 -0.00003 0.00004 -0.00007 0.00015 0.00001 -0.00013 -0.00021 0.00000 0.00001 0.00002 -0.00016 -0.00011 -0.00012 0.00024 0.00001 -0.00000 0.00003 -0.00002 -0.00012 0.00054 -0.00006 -0.00004 0.00001 0.00006 0.00009 0.00001 0.00004 -0.00007 0.00024 -0.00019 -0.00024 0.00007 0.00028 0.00016 -0.00034 0.00013 -0.00013 -0.00017 -0.00035 -0.00009 -0.00027 -0.00005 0.00016 0.00022 0.00044 -0.00021 -0.00030 -0.00022 -0.00031 -0.00030 -0.00039 0.00015 0.00014 -0.00005 -0.00006 0.00009 0.00008 -0.00016 0.00039 -0.00023 0.00033 -0.00019 0.00036 -0.00005 0.00007 -0.00005 0.00007 0.00016 0.00019 0.00017 0.00020 -0.00008 -0.00006 -0.00005 -0.00003 -0.00005 -0.00001 0.00015 0.00039 0.00004 -0.00002 -0.00002 -0.00000 -0.00011 0.00026 0.00012 -0.00003 -0.00008 0.00007 -0.00004 0.00068 -0.00002 -0.00004 -0.00003 -0.00010 -0.00005 -0.00002 0.00001 0.00031 0.00025 -0.00013 0.00020 -0.00025 0.00020 0.00009 -0.00014 -0.00045 -0.00001 0.00000 -0.00000 -0.00025 -0.00013 -0.00014 0.00035 0.00008 -0.00005 0.00006 0.00010 -0.00017 0.00079 -0.00000 -0.00007 0.00004 0.00010 0.00012 -0.00004 -0.00023 0.00002 0.00031 -0.00016 -0.00038 0.00013 0.00041 -0.00008 -0.00061 -0.00012 0.00017 0.00000 -0.00028 0.00017 -0.00011 -0.00058 -0.00016 -0.00023 0.00020 -0.00021 -0.00020 -0.00018 -0.00016 -0.00048 -0.00047 0.00060 0.00046 0.00030 0.00016 0.00047 0.00032 -0.00013 0.00074 -0.00054 0.00034 -0.00029 0.00058 -0.00021 -0.00006 -0.00020 -0.00005 -0.00010 -0.00015 -0.00013 -0.00018 -0.00005 -0.00006 0.00004 0.00003 1.85497 1.82357 3.48614 3.39890 3.48246 1.85506 1.86986 1.82366 3.35979 3.43105 3.27927 1.85135 1.84519 3.49463 1.85240 3.31240 1.82372 1.86006 1.82398 1.86828 1.85366 1.82368 1.83395 1.63296 1.91190 1.85766 1.87649 1.74851 2.09355 2.12262 1.72650 1.82032 1.61435 1.80414 1.80371 1.79250 1.74850 2.12495 1.91947 1.85436 1.90468 1.76556 1.83687 1.63750 1.91514 1.83664 2.96686 2.96488 3.06291 2.97543 2.95484 2.93501 3.10141 2.90376 3.21027 3.18039 3.00620 3.04514 3.22867 3.19107 3.02934 3.15501 -0.49893 1.31350 1.35162 -3.11913 1.06308 -3.02175 2.97538 -1.10946 0.32701 2.72594 -1.80938 0.58955 2.11203 -1.77223 -1.53374 2.84141 2.46288 0.55484 0.70124 -1.20680 1.39514 -2.97253 -2.85599 -0.94048 -0.50073 1.41479 2.21505 0.43600 0.40776 -1.37129 -1.13997 -2.99585 0.50104 -1.35484 0.60516 -1.37242 -1.23837 3.06723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.001270 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.355860e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 4 5 5 5 5 6 7 7 8 11 11 13 13 16 16 19 19 2 3 12 13 7 11 6 9 15 20 16 8 10 19 12 18 14 15 17 18 20 21 0.9816 0.965 1.8447 1.7984 1.8428 0.9817 0.9895 0.965 1.778 1.8155 1.7352 0.9797 0.9765 1.8492 0.9803 1.7525 0.9651 0.9843 0.9652 0.9887 0.9809 0.9651 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 6 9 9 15 4 4 8 4 4 12 2 2 14 6 6 17 8 8 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 12 12 9 15 20 15 20 20 8 10 10 12 18 18 14 15 15 17 18 18 20 21 21 105.0767 93.5439 109.5296 106.4435 107.5035 100.1967 119.9401 121.612 98.9292 104.3225 92.4961 103.3697 103.3454 102.717 100.1889 121.7586 109.9576 106.242 109.1331 101.1553 105.2396 93.8319 109.684 105.2316 -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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 7 5 7 1 5 11 5 1 7 5 7 1 5 11 2 4 6 8 12 15 18 20 2 4 6 8 12 15 18 13 11 16 19 11 13 16 19 13 11 16 19 11 13 16 4 2 1 14 5 4 8 4 4 2 1 14 5 4 8 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.9926 -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 = 0.0 169.8728 175.486 170.473 169.302 168.1767 177.6964 166.3555 183.9443 182.245 172.235 174.4506 184.9939 182.8694 173.575 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 12 12 6 6 9 9 20 20 9 9 15 15 20 20 6 6 9 9 15 15 8 8 10 10 4 4 10 10 4 4 12 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 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 11 11 11 11 19 19 19 19 16 16 16 4 18 4 18 14 15 14 15 2 14 2 14 2 14 17 18 17 18 17 18 8 21 8 21 8 21 12 18 12 18 20 21 20 21 6 17 6 -28.587 75.2745 77.4321 -178.7064 60.9436 -173.1248 170.4899 -63.5786 18.7486 156.1965 -103.6596 33.7882 121.0378 -101.5144 -87.9113 162.7744 141.0953 31.781 40.1512 -69.1631 79.9432 -170.356 -163.6054 -53.9046 -28.673 81.0278 126.9249 24.9845 23.3742 -78.5663 -65.3098 -171.641 28.7148 -77.6165 34.6762 -78.6302 -70.9561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0186228216 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:.9374,-.9604,-2.6452;.0443,-.9254,-2.2455;.8749,-.3888,-3.4163;1.0551,1.2904,-.5216;-.8933,-1.3005,1.248;.0961,-1.2533,1.3057;-.6258,1.9801,-.3227;-.8252,1.8144,.6197;-1.1471,-2.1387,1.6469;-1.0558,1.239,-.7762;1.885,.792,-.6703;1.6555,.18,-1.3983;-1.4533,-.639,-1.3285;-2.2947,-1.0053,-1.6171;-1.3112,-.9767,-.4168;1.7414,-.931,1.3897;1.803,-.3906,2.1838;1.8457,-.2887,.6437;-1.2851,1.2432,2.3046;-1.2205,.3017,2.0544;-2.2304,1.4219,2.3161; 0.000000 0.979055 0.000000 0.961947 1.532517 0.000000 3.096785 2.983949 3.351390 0.000000 4.315534 3.636536 5.070837 3.693335 0.000000 4.050057 3.566697 4.863250 3.275527 0.992212 0.000000 4.060025 3.547973 4.175352 1.827721 3.647054 3.691535 0.000000 4.633149 4.058640 4.902429 2.261084 3.178411 3.275680 0.977460 0.000000 4.914829 4.247664 5.725994 4.616389 0.962353 1.563925 4.595186 4.097095 0.000000 3.507664 2.837989 3.653456 2.126855 3.251562 3.445633 0.969368 1.527345 4.157959 0.000000 2.805148 2.969659 3.155122 0.979461 3.972096 3.359757 2.799384 3.170916 4.811662 2.976495 0.000000 1.836030 2.129714 2.237244 1.536918 3.961175 3.434736 3.098566 3.591258 4.743830 2.976504 0.978297 0.000000 2.748168 1.779286 3.137209 3.265837 2.718316 3.117159 2.924970 3.195162 3.346046 1.997431 3.691180 3.215564 0.000000 3.391951 2.423263 3.696412 4.206130 3.203060 3.784170 3.656857 3.887599 3.640828 2.697889 4.647165 4.129938 0.961999 0.000000 3.165784 2.276915 3.757904 3.278791 1.746672 2.241388 3.036655 3.016816 2.374038 2.259167 3.661733 3.332032 0.982570 1.552034 0.000000 4.114285 4.011834 4.913486 3.009769 2.664255 1.678660 4.124367 3.836341 3.141304 4.150202 2.689426 3.002410 4.204692 5.033486 3.547336 0.000000 4.938912 4.795613 5.676474 3.271706 2.995669 2.104504 4.219227 3.770382 3.470911 4.426032 3.090488 3.630210 4.795941 5.622781 4.099374 0.962530 0.000000 3.477513 3.463829 4.175676 2.115764 2.981768 2.104675 3.491325 3.399544 3.658611 3.573293 1.701795 2.103712 3.859428 4.771497 3.400558 0.989916 1.544004 0.000000 5.856315 5.212925 6.329162 3.669632 2.782235 3.022950 2.807263 1.837589 3.448096 3.089308 4.370785 4.846542 4.095166 4.631949 3.512141 3.837219 3.495803 3.860970 0.000000 5.323079 4.647009 5.898782 3.576493 1.823302 2.170670 2.970056 2.121990 2.475287 2.986212 4.160342 4.495174 3.518886 4.042479 2.783739 3.276285 3.104456 3.426316 0.976386 0.000000 6.350192 5.611862 6.766250 4.343293 3.215622 3.686449 3.138464 2.237531 3.781447 3.312896 5.123691 5.517141 4.258416 4.622280 3.750622 4.708433 4.423904 4.726202 0.962064 1.530759 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:-2.9435,-.1418,-.3798;-2.2227,-.7455,-.6529;-3.4814,-.6697,.2181;-.6121,.3898,1.5879;1.1822,.0821,-1.6256;.8479,.9538,-1.2895;.3869,-1.1351,1.7191;1.2701,-.8507,1.4116;1.4574,.2316,-2.5356;-.0052,-1.5397,.9303;-1.1846,1.1563,1.3781;-1.8735,.7737,.7983;-.7448,-1.7,-.9183;-.7444,-2.4732,-1.4907;-.0629,-1.0942,-1.2838;.3341,2.3422,-.4981;1.1336,2.6251,-.0429;-.2327,1.9538,.2145;2.8308,-.369,.5697;2.3782,-.209,-.2805;3.258,-1.2233,.4545; 1.3740142 0.9495715 0.8823390 -19.12833 -19.12739 -19.12445 -19.12230 -19.12209 -19.11579 -19.11289 -1.03056 -1.01893 -1.01638 -1.01442 -1.00663 -0.99914 -0.99210 -0.54794 -0.53926 -0.53083 -0.52932 -0.52643 -0.52194 -0.52033 -0.43394 -0.42407 -0.41142 -0.40248 -0.39858 -0.39359 -0.37479 -0.33178 -0.32600 -0.32343 -0.32274 -0.32011 -0.31794 -0.31363 0.00756 0.04389 0.05448 0.06106 0.08174 0.09291 0.10452 0.11523 0.11721 0.13819 0.14460 0.14811 0.15311 0.15838 0.16422 0.17389 0.18260 0.18858 0.19912 0.20406 0.21109 0.22321 0.22695 0.23172 0.24794 0.25409 0.25720 0.26594 0.27189 0.27325 0.28063 0.28382 0.28721 0.29374 0.30591 0.36214 0.37711 0.40904 0.43434 0.45936 0.47351 0.47749 0.51043 0.51918 0.52674 0.54181 0.54394 0.55578 0.57140 0.59548 0.60682 0.62099 0.64169 0.64988 0.65166 0.68801 0.89966 0.92367 0.94886 0.96798 0.98919 0.99223 0.99715 1.01503 1.02452 1.03890 1.05179 1.05751 1.06763 1.07841 1.08237 1.08554 1.09247 1.10304 1.11988 1.12244 1.14097 1.21476 1.21588 1.24261 1.26777 1.27482 1.29112 1.31010 1.32082 1.34696 1.35166 1.36513 1.38270 1.39509 1.41364 1.42514 1.43490 1.46682 1.47552 1.50624 1.52913 1.54356 1.57272 1.59449 1.60644 1.62493 1.64558 1.65790 1.69301 1.71166 1.72842 1.74738 1.75708 1.77727 1.82278 1.85711 2.01714 2.02911 2.03199 2.04579 2.06916 2.20366 2.27500 2.28864 2.32017 2.33717 2.34673 2.36355 2.41931 2.47366 2.53329 2.57381 2.60596 2.62454 2.64534 2.66581 2.69078 2.72419 2.73390 2.76245 2.77363 2.77848 2.84004 2.84603 3.07124 3.07321 3.09015 3.09958 3.10887 3.11402 3.12355 3.14074 3.14693 3.14932 3.17392 3.17810 3.18820 3.19474 3.30034 3.31470 3.32622 3.33766 3.34382 3.36394 3.37011 3.66450 3.68413 3.70291 3.70837 3.75275 3.76974 3.78245 3.90524 3.90850 3.92326 3.93141 3.93779 3.95090 3.95408 5.00374 5.01434 5.02160 5.03661 5.04562 5.04896 5.05464 5.36137 5.37985 5.40473 5.41271 5.46387 5.49035 5.49820 5.65602 5.65962 5.67182 5.67853 5.68886 5.73872 5.76493 49.87774 49.87999 49.90219 49.91545 49.93741 49.94013 49.97880 1-A. 3.2485 -5.2026 -5.9463 8.5427 -45.5808 -45.5187 -50.7033 6.8869 -8.0635 5.9929 1.6868 1.7489 -3.4357 6.8869 -8.0635 5.9929 2.5164 -33.6432 -54.0496 16.3794 -34.4211 1.3825 15.5696 -6.3721 -13.8226 0.9308 -850.6813 -496.8857 -399.7636 -0.7962 -93.5345 44.6436 63.9597 -31.9963 21.6833 -177.3208 -223.2876 -164.6055 -19.0761 16.0997 23.8073 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:.9628,-.9223,-2.6396;.0593,-.8648,-2.2602;.9031,-.4846,-3.4975;1.0412,1.3272,-.5171;-.8981,-1.2983,1.3007;.0888,-1.2784,1.3685;-.682,1.9685,-.3934;-.9191,1.8457,.5492;-1.184,-2.1208,1.7168;-1.0536,1.1753,-.8249;1.8833,.8412,-.6529;1.6805,.2421,-1.4019;-1.4427,-.6117,-1.3039;-2.2997,-.9334,-1.6095;-1.3246,-.9657,-.393;1.8024,-1.0046,1.3669;2.0542,-.571,2.1916;1.8839,-.3069,.6711;-1.3604,1.2714,2.2507;-1.3021,.3207,2.0162;-2.297,1.4347,2.4163; 0.000000 0.981635 0.000000 0.965001 1.545196 0.000000 3.093737 2.967718 3.490633 0.000000 4.373828 3.712752 5.189385 3.736157 0.000000 4.117698 3.652309 4.997154 3.354374 0.989497 0.000000 4.013387 3.473022 4.262132 1.842815 3.686262 3.773684 0.000000 4.622987 4.024535 5.012690 2.291077 3.232636 3.383396 0.979704 0.000000 5.002312 4.351957 5.849980 4.672313 0.965039 1.565572 4.628911 4.143219 0.000000 3.429119 2.731395 3.704984 2.122781 3.265120 3.483799 0.976471 1.534841 4.164269 0.000000 2.811417 2.969976 3.287908 0.981666 4.016270 3.434964 2.813998 3.210571 4.878227 2.960836 0.000000 1.844709 2.142527 2.350396 1.539100 4.040567 3.538412 3.094942 3.624422 4.849195 2.946042 0.980268 0.000000 2.768878 1.798416 3.214152 3.247796 2.748046 3.151438 2.839946 3.122042 3.386514 1.890579 3.687363 3.239265 0.000000 3.421246 2.448007 3.744842 4.179162 3.250672 3.833098 3.537942 3.780148 3.703887 2.571953 4.643439 4.155354 0.965081 0.000000 3.206428 2.326291 3.851256 3.296962 1.777982 2.280043 3.003730 2.992686 2.409405 2.200855 3.690936 3.392249 0.984321 1.559379 0.000000 4.094315 4.026597 4.974097 3.092900 2.717212 1.735250 4.255531 4.024843 3.207276 4.208604 2.737364 3.038926 4.221058 5.068593 3.588402 0.000000 4.965427 4.887228 5.805122 3.459323 3.168457 2.245149 4.540739 4.168841 3.621236 4.669897 3.180451 3.703268 4.944550 5.791087 4.272332 0.965225 0.000000 3.491085 3.497554 4.286137 2.189134 3.019773 2.156959 3.590866 3.536362 3.714254 3.614419 1.752488 2.154046 3.880649 4.805838 3.443968 0.988701 1.552703 0.000000 5.841604 5.189105 6.422548 3.664952 2.778354 3.062646 2.817363 1.849243 3.438399 3.092373 4.374650 4.862894 4.023437 4.543637 3.463374 3.995497 3.880400 3.938492 0.000000 5.324536 4.641742 5.992679 3.594713 1.815497 2.216116 2.984269 2.150444 2.462525 2.977211 4.188288 4.537081 3.451349 3.964000 2.731170 3.437372 3.477206 3.514808 0.980944 0.000000 6.460910 5.719171 6.992665 4.445243 3.266585 3.761783 3.284419 2.356543 3.790690 3.481157 5.219863 5.641011 4.330982 4.670637 3.820928 4.884272 4.796533 4.853768 0.965063 1.546292 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:-2.9219,-.19,-.443;-2.1781,-.7538,-.7472;-3.5564,-.8019,-.0504;-.6501,.1576,1.6281;1.2689,.352,-1.5717;.8943,1.1752,-1.1704;.3517,-1.387,1.5465;1.2553,-1.0785,1.3272;1.5934,.5978,-2.4467;-.02,-1.6329,.6777;-1.2401,.9332,1.51;-1.9249,.6043,.8904;-.6257,-1.5849,-1.1126;-.5771,-2.3185,-1.7378;.0461,-.9281,-1.4062;.1878,2.4665,-.2515;.8836,2.9271,.2336;-.3155,1.9611,.4331;2.8213,-.4147,.6013;2.3991,-.1651,-.2483;3.4143,-1.1447,.3849; 1.3374101 0.9509015 0.8662290 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= 2.81D-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 1.27806474e+00 -2.04686351e+00 -2.33943656e+00 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 0.002830184 -0.001234231 0.000915951 -0.003037249 0.000135643 0.001440845 0.000341978 0.001298948 -0.003413963 -0.001710196 0.001695550 0.000358237 -0.000613886 0.001755894 -0.000356040 0.000343367 -0.000479498 0.000156183 0.001878452 0.002630339 -0.000910341 -0.000513340 0.000244548 0.002555132 -0.001068384 -0.002363186 0.001096459 -0.001522426 -0.003621671 -0.002532027 0.002401172 0.000561109 0.000226906 -0.000115183 -0.001397421 -0.001865759 0.001762214 0.002727163 -0.000956006 -0.002456977 -0.000969604 -0.001438052 -0.000098924 -0.000525700 0.002457907 0.000783739 -0.002266847 -0.000362884 0.001063324 0.001229664 0.003135746 0.000508424 0.000937135 -0.000820449 0.002160390 0.002200124 0.000540614 0.000365039 -0.003908965 -0.001202227 -0.003301716 0.001351006 0.000973770 0.003908965 0.001745067 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.360787085661 -535.360787968551 -0.000000882890 -535.360787973980 -0.000000005429 -535.360787976886 -0.000000002906 -535.360787977374 -0.000000000488 -535.360787977385 -0.000000000011 -535.360787977 6 5.335127630001e+02 -2.045621245282e+03 5.869332911434e+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) PT5105.400S Mon Apr 24 16:04:30 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 -0.724506 0.410660 0.312609 0.378222 -0.765664 0.432782 -0.713327 0.389344 0.343722 0.328935 -0.772953 0.379446 -0.744315 0.347244 0.406818 -0.745374 0.310471 0.431665 -0.723572 0.398554 0.319239 -0.00000 -19.13095 -19.13048 -19.12371 -19.12310 -19.12285 -19.11317 -19.11247 -1.02920 -1.01824 -1.01382 -1.01173 -1.00570 -0.99822 -0.99001 -0.54833 -0.53971 -0.53169 -0.53016 -0.52711 -0.51969 -0.51685 -0.43351 -0.42332 -0.40892 -0.40148 -0.39603 -0.39213 -0.37315 -0.33322 -0.32755 -0.32376 -0.32147 -0.32000 -0.31677 -0.31246 0.00743 0.04409 0.05290 0.06071 0.08012 0.09306 0.10494 0.11496 0.11657 0.13704 0.14352 0.14815 0.15182 0.15917 0.16316 0.17214 0.17857 0.18769 0.19930 0.20095 0.20487 0.22208 0.22998 0.23053 0.24621 0.25078 0.25585 0.26825 0.27091 0.27539 0.27631 0.28189 0.28494 0.29938 0.30210 0.36117 0.36768 0.39470 0.42285 0.45917 0.46337 0.46516 0.50292 0.51452 0.52756 0.53357 0.54872 0.55501 0.57188 0.58550 0.60427 0.61379 0.63446 0.64295 0.64440 0.67647 0.90543 0.92867 0.96005 0.97356 0.98572 1.00320 1.00512 1.02142 1.02679 1.03973 1.04993 1.05228 1.06644 1.07341 1.07836 1.08227 1.09157 1.09743 1.11037 1.11865 1.13179 1.21845 1.22402 1.24064 1.25920 1.27519 1.28596 1.30827 1.31384 1.33625 1.34571 1.35604 1.37340 1.40017 1.40228 1.40995 1.42493 1.45432 1.47458 1.49515 1.52831 1.54355 1.57053 1.58680 1.60871 1.62639 1.64175 1.66109 1.68296 1.69996 1.71249 1.74999 1.76511 1.77717 1.82483 1.86104 2.01779 2.02690 2.03117 2.04159 2.05969 2.22275 2.25635 2.29258 2.30767 2.31591 2.32328 2.33908 2.39635 2.44665 2.53628 2.56928 2.57281 2.58878 2.60465 2.65816 2.67684 2.70885 2.71943 2.75824 2.76668 2.78017 2.80624 2.83114 3.06516 3.07316 3.07974 3.09183 3.10355 3.11203 3.12138 3.13717 3.14257 3.14657 3.16667 3.16861 3.17562 3.18709 3.30032 3.31169 3.31837 3.32639 3.33977 3.35682 3.36735 3.67716 3.68963 3.70181 3.70345 3.73904 3.74786 3.76885 3.89735 3.90197 3.91558 3.92326 3.93214 3.93937 3.94266 4.99811 5.00660 5.01661 5.03066 5.03889 5.04330 5.04874 5.34892 5.37023 5.39487 5.40721 5.45830 5.47701 5.48992 5.64383 5.64900 5.65909 5.66897 5.68474 5.72552 5.74540 49.86984 49.87164 49.89720 49.90787 49.93131 49.93467 49.96607 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 -0.734676 0.408079 0.320087 0.374297 -0.749336 0.425412 -0.732267 0.388326 0.344303 0.343225 -0.760456 0.377525 -0.731641 0.349143 0.398775 -0.732945 0.312376 0.409665 -0.734355 0.399690 0.324773 -0.00000 1.44464159e+00 -1.51832396e+00 -2.70664374e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6719 -3.8592 -6.8796 8.7009 -41.8768 -44.1699 -50.0583 8.5542 -7.2102 7.4296 3.4915 1.1984 -4.6899 8.5542 -7.2102 7.4296 6.5480 -14.6948 -54.1078 17.1252 -38.3980 -7.7809 19.2897 -2.7426 -16.4144 -0.9767 -746.9342 -504.0609 -395.2903 7.9135 -78.0795 57.7004 78.0326 -26.3476 16.5930 -180.4022 -229.4738 -158.0034 -14.1514 11.2144 28.4231 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.360788 4.814E-9 1.776E-5 1.3284133,-8.9872852,7.658872,5.4154052,1.5983693,-2.6573967 C01 [X(H14O7)] -2.9197702 -1.6962092 0.5621684 -0.000012901 0.000016844 0.000008685 0.000006101 -0.000006554 -0.000024180 -0.000001913 0.000006732 0.000004411 -0.000010305 -0.000005680 0.000015471 -0.000011768 -0.000019308 -0.000025468 0.000007773 -0.000002072 0.000012983 -0.000031195 -0.000028548 -0.000019996 0.000019941 -0.000013017 -0.000001288 0.000019783 0.000001546 0.000001205 0.000023872 0.000048633 0.000027202 -0.000013467 0.000016087 -0.000031487 0.000009845 0.000010612 0.000002868 -0.000006277 -0.000031771 0.000028211 0.000019355 -0.000004093 -0.000005863 -0.000009198 0.000014984 0.000007395 -0.000004833 0.000037950 -0.000025559 -0.000009320 -0.000003406 -0.000012553 0.000009735 -0.000025043 0.000030105 -0.000021304 0.000002850 -0.000009898 0.000007020 0.000008399 -0.000000474 0.000009056 -0.000025145 0.000018230 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:.9628,-.9223,-2.6396;.0593,-.8648,-2.2602;.9031,-.4846,-3.4975;1.0412,1.3272,-.5171;-.8981,-1.2983,1.3007;.0888,-1.2784,1.3685;-.682,1.9685,-.3934;-.9191,1.8457,.5492;-1.184,-2.1208,1.7168;-1.0536,1.1753,-.8249;1.8833,.8412,-.6529;1.6805,.2421,-1.4019;-1.4427,-.6117,-1.3039;-2.2997,-.9334,-1.6095;-1.3246,-.9657,-.393;1.8024,-1.0046,1.3669;2.0542,-.571,2.1916;1.8839,-.3069,.6711;-1.3604,1.2714,2.2507;-1.3021,.3207,2.0162;-2.297,1.4347,2.4163; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF90 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:.9628,-.9223,-2.6396;.0593,-.8648,-2.2602;.9031,-.4846,-3.4975;1.0412,1.3272,-.5171;-.8981,-1.2983,1.3007;.0888,-1.2784,1.3685;-.682,1.9685,-.3934;-.9191,1.8457,.5492;-1.184,-2.1208,1.7168;-1.0536,1.1753,-.8249;1.8833,.8412,-.6529;1.6805,.2421,-1.4019;-1.4427,-.6117,-1.3039;-2.2997,-.9334,-1.6095;-1.3246,-.9657,-.393;1.8024,-1.0046,1.3669;2.0542,-.571,2.1916;1.8839,-.3069,.6711;-1.3604,1.2714,2.2507;-1.3021,.3207,2.0162;-2.297,1.4347,2.4163; Optimization 7H2O-solo/ CONF90 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/CONF90/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 4 5 5 5 5 6 7 7 8 11 11 13 13 16 16 19 19 2 3 12 13 7 11 6 9 15 20 16 8 10 19 12 18 14 15 17 18 20 21 0.9816 0.965 1.8447 1.7984 1.8428 0.9817 0.9895 0.965 1.778 1.8155 1.7352 0.9797 0.9765 1.8492 0.9803 1.7525 0.9651 0.9843 0.9652 0.9887 0.9809 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 8 4 4 12 2 2 14 6 6 17 8 8 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 12 12 9 15 20 15 20 20 8 10 10 12 18 18 14 15 15 17 18 18 20 21 21 105.0767 93.5439 109.5296 106.4435 107.5035 100.1967 119.9401 121.612 98.9292 104.3225 92.4961 103.3697 103.3454 102.717 100.1889 121.7586 109.9576 106.242 109.1331 101.1553 105.2396 93.8319 109.684 105.2316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 5 7 1 5 11 5 1 7 5 7 1 5 11 5 2 4 6 8 12 15 18 20 2 4 6 8 12 15 18 20 13 11 16 19 11 13 16 19 13 11 16 19 11 13 16 19 4 2 1 14 5 4 8 4 4 2 1 14 5 4 8 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.9926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.8728 175.486 170.473 169.302 168.1767 177.6964 166.3555 183.9443 182.245 172.235 174.4506 184.9939 182.8694 173.575 180.7589 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 12 12 6 6 9 9 20 20 9 9 15 15 20 20 6 6 9 9 15 15 8 8 10 10 4 4 10 10 4 4 12 12 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 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 11 11 11 11 19 19 19 19 16 16 16 16 4 18 4 18 14 15 14 15 2 14 2 14 2 14 17 18 17 18 17 18 8 21 8 21 8 21 12 18 12 18 20 21 20 21 6 17 6 17 -28.587 75.2745 77.4321 -178.7064 60.9436 -173.1248 170.4899 -63.5786 18.7486 156.1965 -103.6596 33.7882 121.0378 -101.5144 -87.9113 162.7744 141.0953 31.781 40.1512 -69.1631 79.9432 -170.356 -163.6054 -53.9046 -28.673 81.0278 126.9249 24.9845 23.3742 -78.5663 -65.3098 -171.641 28.7148 -77.6165 34.6762 -78.6302 -70.9561 175.7375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00054 0.00069 0.00090 0.00145 0.00188 0.00234 0.00265 0.00336 0.00403 0.00521 0.00556 0.00675 0.00728 0.00779 0.00878 0.00893 0.01006 0.01048 0.01118 0.01166 0.01240 0.01280 0.01332 0.01425 0.01538 0.01581 0.01655 0.01734 0.01748 0.01830 0.01870 0.02100 0.02173 0.02995 0.03553 0.04446 0.05187 0.05681 0.06308 0.06487 0.06922 0.07680 0.13362 0.41969 0.42250 0.43659 0.44351 0.45652 0.46044 0.46411 0.46773 0.47692 0.52566 0.52664 0.52702 0.52785 0.52811 Angle between quadratic step and forces= 70.63 degrees. 1 2 3 0.00226757 0.00000414 0.00000000 0.00000367 0.00000074 0.00000074 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 1.85502 1.82359 3.48600 3.39851 3.48242 1.85508 1.86988 1.82366 3.35990 3.43079 3.27915 1.85137 1.84526 3.49456 1.85244 3.31172 1.82374 1.86010 1.82401 1.86837 1.85371 1.82371 1.83394 1.63265 1.91165 1.85779 1.87629 1.74876 2.09335 2.12253 1.72664 1.82077 1.61436 1.80414 1.80372 1.79275 1.74863 2.12509 1.91912 1.85427 1.90473 1.76549 1.83678 1.63768 1.91435 1.83664 2.96693 2.96484 3.06281 2.97531 2.95488 2.93524 3.10139 2.90345 3.21043 3.18077 3.00607 3.04474 3.22875 3.19167 3.02945 3.15484 -0.49894 1.31379 1.35145 -3.11901 1.06367 -3.02160 2.97561 -1.10966 0.32723 2.72614 -1.80920 0.58972 2.11251 -1.77176 -1.53434 2.84095 2.46258 0.55468 0.70077 -1.20712 1.39527 -2.97327 -2.85545 -0.94081 -0.50044 1.41420 2.21526 0.43606 0.40796 -1.37124 -1.13987 -2.99570 0.50117 -1.35466 0.60521 -1.37236 -1.23842 3.06720 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00006 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00021 -0.00008 -0.00054 0.00001 0.00006 -0.00002 -0.00108 0.00055 -0.00074 -0.00000 -0.00017 -0.00056 -0.00002 0.00109 -0.00003 -0.00001 -0.00002 -0.00014 -0.00005 -0.00004 0.00001 0.00054 -0.00040 -0.00005 -0.00038 -0.00257 0.00171 0.00020 0.00028 -0.00076 0.00002 0.00005 0.00001 -0.00167 -0.00004 -0.00217 0.00171 0.00019 -0.00166 0.00169 -0.00004 0.00047 0.00414 0.00003 0.00001 0.00029 0.00048 0.00045 -0.00009 -0.00086 -0.00025 -0.00044 -0.00022 -0.00020 -0.00032 0.00027 0.00039 -0.00110 0.00014 0.00056 -0.00009 -0.00186 0.00004 -0.00172 -0.00051 -0.00019 -0.00075 -0.00043 0.00074 -0.00067 0.00031 -0.00109 -0.00200 -0.00341 0.00064 0.00046 -0.00140 -0.00158 -0.00088 -0.00106 0.00054 0.00527 -0.00189 0.00284 0.00133 0.00606 -0.00035 -0.00007 -0.00040 -0.00012 -0.00240 -0.00317 -0.00239 -0.00315 0.00115 0.00238 0.00151 0.00274 -0.00001 -0.00001 -0.00021 -0.00008 -0.00054 0.00001 0.00006 -0.00002 -0.00108 0.00055 -0.00074 -0.00000 -0.00017 -0.00056 -0.00002 0.00109 -0.00003 -0.00001 -0.00002 -0.00014 -0.00005 -0.00004 0.00001 0.00054 -0.00040 -0.00005 -0.00038 -0.00257 0.00171 0.00020 0.00028 -0.00076 0.00002 0.00005 0.00001 -0.00167 -0.00004 -0.00217 0.00171 0.00019 -0.00166 0.00169 -0.00003 0.00047 0.00414 0.00003 0.00001 0.00029 0.00048 0.00045 -0.00009 -0.00086 -0.00025 -0.00044 -0.00022 -0.00020 -0.00032 0.00027 0.00039 -0.00110 0.00014 0.00056 -0.00009 -0.00186 0.00004 -0.00172 -0.00051 -0.00019 -0.00075 -0.00043 0.00074 -0.00067 0.00031 -0.00109 -0.00200 -0.00341 0.00064 0.00046 -0.00140 -0.00158 -0.00088 -0.00106 0.00054 0.00527 -0.00189 0.00284 0.00133 0.00606 -0.00035 -0.00007 -0.00040 -0.00012 -0.00240 -0.00317 -0.00239 -0.00316 0.00115 0.00238 0.00151 0.00274 1.85501 1.82358 3.48579 3.39844 3.48187 1.85509 1.86994 1.82364 3.35882 3.43134 3.27841 1.85137 1.84510 3.49400 1.85242 3.31281 1.82371 1.86009 1.82399 1.86823 1.85366 1.82367 1.83395 1.63319 1.91125 1.85774 1.87591 1.74619 2.09506 2.12273 1.72692 1.82001 1.61439 1.80419 1.80373 1.79108 1.74858 2.12292 1.92084 1.85446 1.90307 1.76719 1.83674 1.63815 1.91848 1.83667 2.96694 2.96513 3.06329 2.97577 2.95479 2.93438 3.10114 2.90301 3.21021 3.18057 3.00575 3.04500 3.22915 3.19058 3.02960 3.15540 -0.49903 1.31193 1.35149 -3.12074 1.06316 -3.02179 2.97486 -1.11008 0.32796 2.72547 -1.80889 0.58862 2.11050 -1.77517 -1.53371 2.84141 2.46118 0.55311 0.69989 -1.20818 1.39581 -2.96800 -2.85734 -0.93797 -0.49911 1.42027 2.21491 0.43599 0.40756 -1.37136 -1.14227 -2.99887 0.49878 -1.35782 0.60637 -1.36998 -1.23691 3.06993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.010367 0.002269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.696497e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.8239516195 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) -0.0181742609 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981635 0.000000 0.965001 1.545196 0.000000 3.093737 2.967718 3.490633 0.000000 4.373828 3.712752 5.189385 3.736157 0.000000 4.117698 3.652309 4.997154 3.354374 0.989497 0.000000 4.013387 3.473022 4.262132 1.842815 3.686262 3.773684 0.000000 4.622987 4.024535 5.012690 2.291077 3.232636 3.383396 0.979704 0.000000 5.002312 4.351957 5.849980 4.672313 0.965039 1.565572 4.628911 4.143219 0.000000 3.429119 2.731395 3.704984 2.122781 3.265120 3.483799 0.976471 1.534841 4.164269 0.000000 2.811417 2.969976 3.287908 0.981666 4.016270 3.434964 2.813998 3.210571 4.878227 2.960836 0.000000 1.844709 2.142527 2.350396 1.539100 4.040567 3.538412 3.094942 3.624422 4.849195 2.946042 0.980268 0.000000 2.768878 1.798416 3.214152 3.247796 2.748046 3.151438 2.839946 3.122042 3.386514 1.890579 3.687363 3.239265 0.000000 3.421246 2.448007 3.744842 4.179162 3.250672 3.833098 3.537942 3.780148 3.703887 2.571953 4.643439 4.155354 0.965081 0.000000 3.206428 2.326291 3.851256 3.296962 1.777982 2.280043 3.003730 2.992686 2.409405 2.200855 3.690936 3.392249 0.984321 1.559379 0.000000 4.094315 4.026597 4.974097 3.092900 2.717212 1.735250 4.255531 4.024843 3.207276 4.208604 2.737364 3.038926 4.221058 5.068593 3.588402 0.000000 4.965427 4.887228 5.805122 3.459323 3.168457 2.245149 4.540739 4.168841 3.621236 4.669897 3.180451 3.703268 4.944550 5.791087 4.272332 0.965225 0.000000 3.491085 3.497554 4.286137 2.189134 3.019773 2.156959 3.590866 3.536362 3.714254 3.614419 1.752488 2.154046 3.880649 4.805838 3.443968 0.988701 1.552703 0.000000 5.841604 5.189105 6.422548 3.664952 2.778354 3.062646 2.817363 1.849243 3.438399 3.092373 4.374650 4.862894 4.023437 4.543637 3.463374 3.995497 3.880400 3.938492 0.000000 5.324536 4.641742 5.992679 3.594713 1.815497 2.216116 2.984269 2.150444 2.462525 2.977211 4.188288 4.537081 3.451349 3.964000 2.731170 3.437372 3.477206 3.514808 0.980944 0.000000 6.460910 5.719171 6.992665 4.445243 3.266585 3.761783 3.284419 2.356543 3.790690 3.481157 5.219863 5.641011 4.330982 4.670637 3.820928 4.884272 4.796533 4.853768 0.965063 1.546292 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:-2.9219,-.19,-.443;-2.1781,-.7538,-.7472;-3.5564,-.8019,-.0504;-.6501,.1576,1.6281;1.2689,.352,-1.5717;.8943,1.1752,-1.1704;.3517,-1.387,1.5465;1.2553,-1.0785,1.3272;1.5934,.5978,-2.4467;-.02,-1.6329,.6777;-1.2401,.9332,1.51;-1.9249,.6043,.8904;-.6257,-1.5849,-1.1126;-.5771,-2.3185,-1.7378;.0461,-.9281,-1.4062;.1878,2.4665,-.2515;.8836,2.9271,.2336;-.3155,1.9611,.4331;2.8213,-.4147,.6013;2.3991,-.1651,-.2483;3.4143,-1.1447,.3849; 1.3374101 0.9509015 0.8662290 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= 2.81D-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 -535.360787977380 -535.360787977 1 5.335127618509e+02 -2.045621237661e+03 5.869332846711e+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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. 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= 3.01D+01 1.59D+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= 1.25D+00 1.45D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.15D-02 1.51D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.56D-05 6.78D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.81D-08 2.84D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.47D-11 9.89D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.54D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.584 0.356 75.126 -0.342 0.434 74.110 72.820 0.579 69.795 -0.420 0.744 69.177 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1904.600S Mon Apr 24 16:08:29 2023 -19.13095 -19.13048 -19.12371 -19.12310 -19.12285 -19.11317 -19.11247 -1.02920 -1.01824 -1.01382 -1.01173 -1.00570 -0.99822 -0.99001 -0.54833 -0.53971 -0.53169 -0.53016 -0.52711 -0.51969 -0.51685 -0.43351 -0.42332 -0.40892 -0.40148 -0.39603 -0.39213 -0.37315 -0.33322 -0.32755 -0.32376 -0.32147 -0.32000 -0.31677 -0.31246 0.00743 0.04409 0.05290 0.06071 0.08012 0.09306 0.10494 0.11496 0.11657 0.13704 0.14352 0.14815 0.15182 0.15917 0.16316 0.17214 0.17857 0.18769 0.19930 0.20095 0.20487 0.22208 0.22998 0.23053 0.24621 0.25078 0.25585 0.26825 0.27091 0.27539 0.27631 0.28189 0.28494 0.29938 0.30210 0.36117 0.36768 0.39470 0.42285 0.45917 0.46337 0.46516 0.50292 0.51452 0.52756 0.53357 0.54872 0.55501 0.57188 0.58550 0.60427 0.61379 0.63446 0.64295 0.64440 0.67647 0.90543 0.92867 0.96005 0.97356 0.98572 1.00320 1.00512 1.02142 1.02679 1.03973 1.04993 1.05228 1.06644 1.07341 1.07836 1.08227 1.09157 1.09743 1.11037 1.11865 1.13179 1.21845 1.22402 1.24064 1.25920 1.27519 1.28596 1.30827 1.31384 1.33625 1.34571 1.35604 1.37340 1.40017 1.40228 1.40995 1.42493 1.45432 1.47458 1.49515 1.52831 1.54355 1.57053 1.58680 1.60871 1.62639 1.64175 1.66109 1.68296 1.69996 1.71249 1.74999 1.76511 1.77717 1.82483 1.86104 2.01779 2.02690 2.03117 2.04159 2.05969 2.22275 2.25635 2.29258 2.30767 2.31591 2.32328 2.33908 2.39635 2.44665 2.53628 2.56928 2.57281 2.58878 2.60465 2.65816 2.67684 2.70885 2.71943 2.75824 2.76668 2.78017 2.80624 2.83114 3.06516 3.07316 3.07974 3.09183 3.10355 3.11203 3.12138 3.13717 3.14257 3.14657 3.16667 3.16861 3.17562 3.18709 3.30032 3.31169 3.31837 3.32639 3.33977 3.35682 3.36735 3.67716 3.68963 3.70181 3.70345 3.73904 3.74786 3.76885 3.89735 3.90197 3.91558 3.92326 3.93214 3.93937 3.94266 4.99811 5.00660 5.01661 5.03066 5.03889 5.04330 5.04874 5.34892 5.37023 5.39487 5.40721 5.45830 5.47701 5.48992 5.64383 5.64900 5.65909 5.66897 5.68474 5.72552 5.74540 49.86984 49.87164 49.89720 49.90787 49.93131 49.93467 49.96607 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 -0.734676 0.408079 0.320087 0.374297 -0.749336 0.425412 -0.732267 0.388326 0.344303 0.343225 -0.760456 0.377525 -0.731641 0.349143 0.398775 -0.732945 0.312376 0.409665 -0.734355 0.399690 0.324773 -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 -0.006510 0.020379 -0.000716 -0.008634 0.016278 -0.010904 -0.009892 0.00000 1.44464157e+00 -1.51832394e+00 -2.70664368e+00 7.85841652e+01 3.55540139e-01 7.51256176e+01 -3.42442164e-01 4.33590530e-01 7.41102609e+01 -14.9720 -0.0010 -0.0007 0.0007 9.0383 12.3032 36.8930 41.7821 47.0552 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 36.7340 41.3539 46.9691 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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:.9628,-.9223,-2.6396;.0593,-.8648,-2.2602;.9031,-.4846,-3.4975;1.0412,1.3272,-.5171;-.8981,-1.2983,1.3007;.0888,-1.2784,1.3685;-.682,1.9685,-.3934;-.9191,1.8457,.5492;-1.184,-2.1208,1.7168;-1.0536,1.1753,-.8249;1.8833,.8412,-.6529;1.6805,.2421,-1.4019;-1.4427,-.6117,-1.3039;-2.2997,-.9334,-1.6095;-1.3246,-.9657,-.393;1.8024,-1.0046,1.3669;2.0542,-.571,2.1916;1.8839,-.3069,.6711;-1.3604,1.2714,2.2507;-1.3021,.3207,2.0162;-2.297,1.4347,2.4163; 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:.9628,-.9223,-2.6396;.0593,-.8648,-2.2602;.9031,-.4846,-3.4975;1.0412,1.3272,-.5171;-.8981,-1.2983,1.3007;.0888,-1.2784,1.3685;-.682,1.9685,-.3934;-.9191,1.8457,.5492;-1.184,-2.1208,1.7168;-1.0536,1.1753,-.8249;1.8833,.8412,-.6529;1.6805,.2421,-1.4019;-1.4427,-.6117,-1.3039;-2.2997,-.9334,-1.6095;-1.3246,-.9657,-.393;1.8024,-1.0046,1.3669;2.0542,-.571,2.1916;1.8839,-.3069,.6711;-1.3604,1.2714,2.2507;-1.3021,.3207,2.0162;-2.297,1.4347,2.4163; 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/ CONF90 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 35 389.8239516195 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) -0.0181742609 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981635 0.000000 0.965001 1.545196 0.000000 3.093737 2.967718 3.490633 0.000000 4.373828 3.712752 5.189385 3.736157 0.000000 4.117698 3.652309 4.997154 3.354374 0.989497 0.000000 4.013387 3.473022 4.262132 1.842815 3.686262 3.773684 0.000000 4.622987 4.024535 5.012690 2.291077 3.232636 3.383396 0.979704 0.000000 5.002312 4.351957 5.849980 4.672313 0.965039 1.565572 4.628911 4.143219 0.000000 3.429119 2.731395 3.704984 2.122781 3.265120 3.483799 0.976471 1.534841 4.164269 0.000000 2.811417 2.969976 3.287908 0.981666 4.016270 3.434964 2.813998 3.210571 4.878227 2.960836 0.000000 1.844709 2.142527 2.350396 1.539100 4.040567 3.538412 3.094942 3.624422 4.849195 2.946042 0.980268 0.000000 2.768878 1.798416 3.214152 3.247796 2.748046 3.151438 2.839946 3.122042 3.386514 1.890579 3.687363 3.239265 0.000000 3.421246 2.448007 3.744842 4.179162 3.250672 3.833098 3.537942 3.780148 3.703887 2.571953 4.643439 4.155354 0.965081 0.000000 3.206428 2.326291 3.851256 3.296962 1.777982 2.280043 3.003730 2.992686 2.409405 2.200855 3.690936 3.392249 0.984321 1.559379 0.000000 4.094315 4.026597 4.974097 3.092900 2.717212 1.735250 4.255531 4.024843 3.207276 4.208604 2.737364 3.038926 4.221058 5.068593 3.588402 0.000000 4.965427 4.887228 5.805122 3.459323 3.168457 2.245149 4.540739 4.168841 3.621236 4.669897 3.180451 3.703268 4.944550 5.791087 4.272332 0.965225 0.000000 3.491085 3.497554 4.286137 2.189134 3.019773 2.156959 3.590866 3.536362 3.714254 3.614419 1.752488 2.154046 3.880649 4.805838 3.443968 0.988701 1.552703 0.000000 5.841604 5.189105 6.422548 3.664952 2.778354 3.062646 2.817363 1.849243 3.438399 3.092373 4.374650 4.862894 4.023437 4.543637 3.463374 3.995497 3.880400 3.938492 0.000000 5.324536 4.641742 5.992679 3.594713 1.815497 2.216116 2.984269 2.150444 2.462525 2.977211 4.188288 4.537081 3.451349 3.964000 2.731170 3.437372 3.477206 3.514808 0.980944 0.000000 6.460910 5.719171 6.992665 4.445243 3.266585 3.761783 3.284419 2.356543 3.790690 3.481157 5.219863 5.641011 4.330982 4.670637 3.820928 4.884272 4.796533 4.853768 0.965063 1.546292 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:-2.9219,-.19,-.443;-2.1781,-.7538,-.7472;-3.5564,-.8019,-.0504;-.6501,.1576,1.6281;1.2689,.352,-1.5717;.8943,1.1752,-1.1704;.3517,-1.387,1.5465;1.2553,-1.0785,1.3272;1.5934,.5978,-2.4467;-.02,-1.6329,.6777;-1.2401,.9332,1.51;-1.9249,.6043,.8904;-.6257,-1.5849,-1.1126;-.5771,-2.3185,-1.7378;.0461,-.9281,-1.4062;.1878,2.4665,-.2515;.8836,2.9271,.2336;-.3155,1.9611,.4331;2.8213,-.4147,.6013;2.3991,-.1651,-.2483;3.4143,-1.1447,.3849; 1.3374101 0.9509015 0.8662290 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= 2.81D-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 -535.360787977381 -535.360787977 1 5.335127635043e+02 -2.045621238239e+03 5.869332835959e+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. PT43.100S Mon Apr 24 16:08:35 2023 -19.13095 -19.13048 -19.12371 -19.12310 -19.12285 -19.11317 -19.11247 -1.02920 -1.01824 -1.01382 -1.01173 -1.00570 -0.99822 -0.99001 -0.54833 -0.53971 -0.53169 -0.53016 -0.52711 -0.51969 -0.51685 -0.43351 -0.42332 -0.40892 -0.40148 -0.39603 -0.39213 -0.37315 -0.33322 -0.32755 -0.32376 -0.32147 -0.32000 -0.31677 -0.31246 0.00743 0.04409 0.05290 0.06071 0.08012 0.09306 0.10494 0.11496 0.11657 0.13704 0.14352 0.14815 0.15182 0.15917 0.16316 0.17214 0.17857 0.18769 0.19930 0.20095 0.20487 0.22208 0.22998 0.23053 0.24621 0.25078 0.25585 0.26825 0.27091 0.27539 0.27631 0.28189 0.28494 0.29938 0.30210 0.36117 0.36768 0.39470 0.42285 0.45917 0.46337 0.46516 0.50292 0.51452 0.52756 0.53357 0.54872 0.55501 0.57188 0.58550 0.60427 0.61379 0.63446 0.64295 0.64440 0.67647 0.90543 0.92867 0.96005 0.97356 0.98572 1.00320 1.00512 1.02142 1.02679 1.03973 1.04993 1.05228 1.06644 1.07341 1.07836 1.08227 1.09157 1.09743 1.11037 1.11865 1.13179 1.21845 1.22402 1.24064 1.25920 1.27519 1.28596 1.30827 1.31384 1.33625 1.34571 1.35604 1.37340 1.40017 1.40228 1.40995 1.42493 1.45432 1.47458 1.49515 1.52831 1.54355 1.57053 1.58680 1.60871 1.62639 1.64175 1.66109 1.68296 1.69996 1.71249 1.74999 1.76511 1.77717 1.82483 1.86104 2.01779 2.02690 2.03117 2.04159 2.05969 2.22275 2.25635 2.29258 2.30767 2.31591 2.32328 2.33908 2.39635 2.44665 2.53628 2.56928 2.57281 2.58878 2.60465 2.65816 2.67684 2.70885 2.71943 2.75824 2.76668 2.78017 2.80624 2.83114 3.06516 3.07316 3.07974 3.09183 3.10355 3.11203 3.12138 3.13717 3.14257 3.14657 3.16667 3.16861 3.17562 3.18709 3.30032 3.31169 3.31837 3.32639 3.33977 3.35682 3.36735 3.67716 3.68963 3.70181 3.70345 3.73904 3.74786 3.76885 3.89735 3.90197 3.91558 3.92326 3.93214 3.93937 3.94266 4.99811 5.00660 5.01661 5.03066 5.03889 5.04330 5.04874 5.34892 5.37023 5.39487 5.40721 5.45830 5.47701 5.48992 5.64383 5.64900 5.65909 5.66897 5.68474 5.72552 5.74540 49.86984 49.87164 49.89720 49.90787 49.93131 49.93467 49.96607 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 -0.734676 0.408079 0.320087 0.374297 -0.749336 0.425412 -0.732267 0.388326 0.344303 0.343225 -0.760456 0.377525 -0.731641 0.349143 0.398775 -0.732945 0.312376 0.409665 -0.734355 0.399690 0.324773 -0.00000 3.6719 -3.8592 -6.8796 8.7009 -41.8768 -44.1699 -50.0583 8.5542 -7.2102 7.4296 3.4915 1.1984 -4.6899 8.5542 -7.2102 7.4296 6.5480 -14.6948 -54.1078 17.1252 -38.3980 -7.7809 19.2897 -2.7426 -16.4144 -0.9767 -746.9342 -504.0609 -395.2903 7.9135 -78.0795 57.7004 78.0326 -26.3476 16.5930 -180.4022 -229.4738 -158.0034 -14.1514 11.2144 28.4231 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF90 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.360788 RMSD=6.805e-10 Dipole=-2.9197703,-1.6962092,0.5621684 Quadrupole=1.3284132,-8.9872851,7.6588719,5.415405,1.5983693,-2.6573971 PG=C01 [X(H14O7)] 0 0.9627825205 -0.9222903311 -2.6395875754 0 0.0592603904 -0.8647928945 -2.2601825771 0 0.9030773203 -0.4845884077 -3.4975384505 0 1.0412317106 1.3272030928 -0.5171283964 0 -0.8981281451 -1.2982842158 1.3007185423 0 0.0888436546 -1.2783960271 1.3685111062 0 -0.6819631299 1.9684934335 -0.3933790446 0 -0.9191457481 1.8457171944 0.5492187393 0 -1.1840067725 -2.1207505473 1.7167995963 0 -1.0536197619 1.1752963389 -0.8248949314 0 1.883277809 0.84121548 -0.6529315997 0 1.6805086321 0.2421247041 -1.4018643137 0 -1.4426534776 -0.6117458942 -1.3038766988 0 -2.2996880082 -0.9334120865 -1.6094985465 0 -1.3246130314 -0.965683971 -0.3930074795 0 1.8023539823 -1.0045866508 1.3668777908 0 2.0542387852 -0.5710279841 2.1916441283 0 1.8839177473 -0.3069193913 0.671077415 0 -1.360380372 1.2713582688 2.2507251062 0 -1.3021086504 0.3206549736 2.01616602 0 -2.297000165 1.4347125526 2.4162722378 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:.9628,-.9223,-2.6396;.0593,-.8648,-2.2602;.9031,-.4846,-3.4975;1.0412,1.3272,-.5171;-.8981,-1.2983,1.3007;.0888,-1.2784,1.3685;-.682,1.9685,-.3934;-.9191,1.8457,.5492;-1.184,-2.1208,1.7168;-1.0536,1.1753,-.8249;1.8833,.8412,-.6529;1.6805,.2421,-1.4019;-1.4427,-.6117,-1.3039;-2.2997,-.9334,-1.6095;-1.3246,-.9657,-.393;1.8024,-1.0046,1.3669;2.0542,-.571,2.1916;1.8839,-.3069,.6711;-1.3604,1.2714,2.2507;-1.3021,.3207,2.0162;-2.297,1.4347,2.4163; 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/ CONF90 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 35 389.8239516195 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) -0.0181742609 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981635 0.000000 0.965001 1.545196 0.000000 3.093737 2.967718 3.490633 0.000000 4.373828 3.712752 5.189385 3.736157 0.000000 4.117698 3.652309 4.997154 3.354374 0.989497 0.000000 4.013387 3.473022 4.262132 1.842815 3.686262 3.773684 0.000000 4.622987 4.024535 5.012690 2.291077 3.232636 3.383396 0.979704 0.000000 5.002312 4.351957 5.849980 4.672313 0.965039 1.565572 4.628911 4.143219 0.000000 3.429119 2.731395 3.704984 2.122781 3.265120 3.483799 0.976471 1.534841 4.164269 0.000000 2.811417 2.969976 3.287908 0.981666 4.016270 3.434964 2.813998 3.210571 4.878227 2.960836 0.000000 1.844709 2.142527 2.350396 1.539100 4.040567 3.538412 3.094942 3.624422 4.849195 2.946042 0.980268 0.000000 2.768878 1.798416 3.214152 3.247796 2.748046 3.151438 2.839946 3.122042 3.386514 1.890579 3.687363 3.239265 0.000000 3.421246 2.448007 3.744842 4.179162 3.250672 3.833098 3.537942 3.780148 3.703887 2.571953 4.643439 4.155354 0.965081 0.000000 3.206428 2.326291 3.851256 3.296962 1.777982 2.280043 3.003730 2.992686 2.409405 2.200855 3.690936 3.392249 0.984321 1.559379 0.000000 4.094315 4.026597 4.974097 3.092900 2.717212 1.735250 4.255531 4.024843 3.207276 4.208604 2.737364 3.038926 4.221058 5.068593 3.588402 0.000000 4.965427 4.887228 5.805122 3.459323 3.168457 2.245149 4.540739 4.168841 3.621236 4.669897 3.180451 3.703268 4.944550 5.791087 4.272332 0.965225 0.000000 3.491085 3.497554 4.286137 2.189134 3.019773 2.156959 3.590866 3.536362 3.714254 3.614419 1.752488 2.154046 3.880649 4.805838 3.443968 0.988701 1.552703 0.000000 5.841604 5.189105 6.422548 3.664952 2.778354 3.062646 2.817363 1.849243 3.438399 3.092373 4.374650 4.862894 4.023437 4.543637 3.463374 3.995497 3.880400 3.938492 0.000000 5.324536 4.641742 5.992679 3.594713 1.815497 2.216116 2.984269 2.150444 2.462525 2.977211 4.188288 4.537081 3.451349 3.964000 2.731170 3.437372 3.477206 3.514808 0.980944 0.000000 6.460910 5.719171 6.992665 4.445243 3.266585 3.761783 3.284419 2.356543 3.790690 3.481157 5.219863 5.641011 4.330982 4.670637 3.820928 4.884272 4.796533 4.853768 0.965063 1.546292 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:-2.9219,-.19,-.443;-2.1781,-.7538,-.7472;-3.5564,-.8019,-.0504;-.6501,.1576,1.6281;1.2689,.352,-1.5717;.8943,1.1752,-1.1704;.3517,-1.387,1.5465;1.2553,-1.0785,1.3272;1.5934,.5978,-2.4467;-.02,-1.6329,.6777;-1.2401,.9332,1.51;-1.9249,.6043,.8904;-.6257,-1.5849,-1.1126;-.5771,-2.3185,-1.7378;.0461,-.9281,-1.4062;.1878,2.4665,-.2515;.8836,2.9271,.2336;-.3155,1.9611,.4331;2.8213,-.4147,.6013;2.3991,-.1651,-.2483;3.4143,-1.1447,.3849; 1.3374101 0.9509015 0.8662290 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= 2.81D-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 -535.360787977381 -535.360787977 1 5.335127635043e+02 -2.045621238239e+03 5.869332835959e+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 7.8311 158.32 0.0306 0.000 35 36 0.68719 -535.073000111 2 Singlet-A 7.9198 156.55 0.0303 0.000 32 36 -0.17264 34 36 0.66156 3 Singlet-A 7.9848 155.28 0.0192 0.000 30 36 -0.19887 32 36 -0.18582 33 36 0.61179 33 37 0.17499 4 Singlet-A 8.0195 154.60 0.0689 0.000 30 36 0.14225 31 36 -0.14581 32 36 0.57878 32 37 -0.10792 33 36 0.22316 34 36 0.18549 5 Singlet-A 8.0671 153.69 0.0864 0.000 31 36 0.65420 31 38 0.12530 32 36 0.16347 6 Singlet-A 8.1571 152.00 0.0572 0.000 30 36 0.63253 31 36 0.10498 32 36 -0.18005 33 36 0.12455 33 37 0.10374 7 Singlet-A 8.2967 149.44 0.2100 0.000 29 36 0.67651 30 37 0.11582 8 Singlet-A 8.9203 138.99 0.0053 0.000 33 37 0.16139 35 37 0.67007 9 Singlet-A 8.9376 138.72 0.0194 0.000 33 36 -0.20738 33 37 0.60113 33 40 0.14680 35 37 -0.18383 10 Singlet-A 9.0199 137.46 0.0095 0.000 32 36 -0.14803 32 37 -0.23557 32 38 -0.17321 32 39 0.13932 34 37 0.56836 11 Singlet-A 9.0602 136.84 0.0223 0.000 31 37 0.12429 31 38 -0.14495 32 36 0.12219 32 37 0.40796 32 38 0.16150 32 39 -0.14480 34 37 0.30174 34 38 -0.18692 35 38 0.25113 12 Singlet-A 9.1010 136.23 0.0091 0.000 31 37 0.16465 31 38 -0.19835 32 37 -0.26185 32 38 -0.13441 34 36 0.10497 34 37 -0.20500 34 38 -0.20676 35 38 0.44918 13 Singlet-A 9.1820 135.03 0.0422 0.000 28 36 0.10755 31 36 -0.11316 31 37 -0.38475 31 38 0.35390 35 38 0.39702 14 Singlet-A 9.2412 134.16 0.0345 0.000 29 36 -0.12834 30 37 0.57636 30 38 -0.18319 33 38 0.17404 15 Singlet-A 9.2520 134.01 0.0132 0.000 28 36 0.11000 31 37 0.20216 34 38 0.45429 35 38 0.17005 35 39 -0.39539 16 Singlet-A 9.2977 133.35 0.0534 0.000 28 36 0.14975 30 37 -0.11483 31 37 0.17753 34 38 0.31025 34 39 0.23203 35 38 0.10411 35 39 0.47220 35 41 -0.10735 17 Singlet-A 9.3494 132.61 0.0220 0.000 29 37 0.20928 30 39 -0.10556 31 37 0.26097 31 38 0.33564 32 37 -0.19579 32 38 0.14366 32 39 -0.14825 33 38 0.19210 34 38 -0.21566 35 39 -0.10468 18 Singlet-A 9.3756 132.24 0.0065 0.000 30 37 -0.25752 30 38 -0.18876 30 39 -0.11576 32 37 0.16364 32 38 -0.30591 33 38 0.43578 33 39 0.13465 19 Singlet-A 9.3840 132.12 0.0399 0.000 28 36 0.34144 29 37 -0.28941 30 39 0.10282 31 37 -0.15901 31 38 -0.13784 32 37 -0.16016 32 38 0.33245 33 38 0.21205 34 38 -0.11396 20 Singlet-A 9.4020 131.87 0.0309 0.000 28 36 0.29712 29 37 -0.23189 30 37 0.12415 30 39 0.13460 31 37 0.28038 31 38 0.22119 32 37 0.18516 32 38 -0.26308 33 38 -0.14162 34 38 -0.11405 34 39 -0.13214 PT1665.700S Mon Apr 24 16:12:05 2023 -19.13095 -19.13048 -19.12371 -19.12310 -19.12285 -19.11317 -19.11247 -1.02920 -1.01824 -1.01382 -1.01173 -1.00570 -0.99822 -0.99001 -0.54833 -0.53971 -0.53169 -0.53016 -0.52711 -0.51969 -0.51685 -0.43351 -0.42332 -0.40892 -0.40148 -0.39603 -0.39213 -0.37315 -0.33322 -0.32755 -0.32376 -0.32147 -0.32000 -0.31677 -0.31246 0.00743 0.04409 0.05290 0.06071 0.08012 0.09306 0.10494 0.11496 0.11657 0.13704 0.14352 0.14815 0.15182 0.15917 0.16316 0.17214 0.17857 0.18769 0.19930 0.20095 0.20487 0.22208 0.22998 0.23053 0.24621 0.25078 0.25585 0.26825 0.27091 0.27539 0.27631 0.28189 0.28494 0.29938 0.30210 0.36117 0.36768 0.39470 0.42285 0.45917 0.46337 0.46516 0.50292 0.51452 0.52756 0.53357 0.54872 0.55501 0.57188 0.58550 0.60427 0.61379 0.63446 0.64295 0.64440 0.67647 0.90543 0.92867 0.96005 0.97356 0.98572 1.00320 1.00512 1.02142 1.02679 1.03973 1.04993 1.05228 1.06644 1.07341 1.07836 1.08227 1.09157 1.09743 1.11037 1.11865 1.13179 1.21845 1.22402 1.24064 1.25920 1.27519 1.28596 1.30827 1.31384 1.33625 1.34571 1.35604 1.37340 1.40017 1.40228 1.40995 1.42493 1.45432 1.47458 1.49515 1.52831 1.54355 1.57053 1.58680 1.60871 1.62639 1.64175 1.66109 1.68296 1.69996 1.71249 1.74999 1.76511 1.77717 1.82483 1.86104 2.01779 2.02690 2.03117 2.04159 2.05969 2.22275 2.25635 2.29258 2.30767 2.31591 2.32328 2.33908 2.39635 2.44665 2.53628 2.56928 2.57281 2.58878 2.60465 2.65816 2.67684 2.70885 2.71943 2.75824 2.76668 2.78017 2.80624 2.83114 3.06516 3.07316 3.07974 3.09183 3.10355 3.11203 3.12138 3.13717 3.14257 3.14657 3.16667 3.16861 3.17562 3.18709 3.30032 3.31169 3.31837 3.32639 3.33977 3.35682 3.36735 3.67716 3.68963 3.70181 3.70345 3.73904 3.74786 3.76885 3.89735 3.90197 3.91558 3.92326 3.93214 3.93937 3.94266 4.99811 5.00660 5.01661 5.03066 5.03889 5.04330 5.04874 5.34892 5.37023 5.39487 5.40721 5.45830 5.47701 5.48992 5.64383 5.64900 5.65909 5.66897 5.68474 5.72552 5.74540 49.86984 49.87164 49.89720 49.90787 49.93131 49.93467 49.96607 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 -0.734676 0.408079 0.320087 0.374297 -0.749336 0.425412 -0.732267 0.388326 0.344303 0.343225 -0.760456 0.377525 -0.731641 0.349143 0.398775 -0.732945 0.312376 0.409665 -0.734355 0.399690 0.324773 -0.00000 3.6719 -3.8592 -6.8796 8.7009 -41.8768 -44.1699 -50.0583 8.5542 -7.2102 7.4296 3.4915 1.1984 -4.6899 8.5542 -7.2102 7.4296 6.5480 -14.6948 -54.1078 17.1252 -38.3980 -7.7809 19.2897 -2.7426 -16.4144 -0.9767 -746.9342 -504.0609 -395.2903 7.9135 -78.0795 57.7004 78.0326 -26.3476 16.5930 -180.4022 -229.4738 -158.0034 -14.1514 11.2144 28.4231 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF90 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.360788 RMSD=6.805e-10 PG=C01 [X(H14O7)] 0 0.9627825205 -0.9222903311 -2.6395875754 0 0.0592603904 -0.8647928945 -2.2601825771 0 0.9030773203 -0.4845884077 -3.4975384505 0 1.0412317106 1.3272030928 -0.5171283964 0 -0.8981281451 -1.2982842158 1.3007185423 0 0.0888436546 -1.2783960271 1.3685111062 0 -0.6819631299 1.9684934335 -0.3933790446 0 -0.9191457481 1.8457171944 0.5492187393 0 -1.1840067725 -2.1207505473 1.7167995963 0 -1.0536197619 1.1752963389 -0.8248949314 0 1.883277809 0.84121548 -0.6529315997 0 1.6805086321 0.2421247041 -1.4018643137 0 -1.4426534776 -0.6117458942 -1.3038766988 0 -2.2996880082 -0.9334120865 -1.6094985465 0 -1.3246130314 -0.965683971 -0.3930074795 0 1.8023539823 -1.0045866508 1.3668777908 0 2.0542387852 -0.5710279841 2.1916441283 0 1.8839177473 -0.3069193913 0.671077415 0 -1.360380372 1.2713582688 2.2507251062 0 -1.3021086504 0.3206549736 2.01616602 0 -2.297000165 1.4347125526 2.4162722378 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:.9628,-.9223,-2.6396;.0593,-.8648,-2.2602;.9031,-.4846,-3.4975;1.0412,1.3272,-.5171;-.8981,-1.2983,1.3007;.0888,-1.2784,1.3685;-.682,1.9685,-.3934;-.9191,1.8457,.5492;-1.184,-2.1208,1.7168;-1.0536,1.1753,-.8249;1.8833,.8412,-.6529;1.6805,.2421,-1.4019;-1.4427,-.6117,-1.3039;-2.2997,-.9334,-1.6095;-1.3246,-.9657,-.393;1.8024,-1.0046,1.3669;2.0542,-.571,2.1916;1.8839,-.3069,.6711;-1.3604,1.2714,2.2507;-1.3021,.3207,2.0162;-2.297,1.4347,2.4163; 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/ CONF90 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 35 389.8239516195 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) -0.0181742609 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981635 0.000000 0.965001 1.545196 0.000000 3.093737 2.967718 3.490633 0.000000 4.373828 3.712752 5.189385 3.736157 0.000000 4.117698 3.652309 4.997154 3.354374 0.989497 0.000000 4.013387 3.473022 4.262132 1.842815 3.686262 3.773684 0.000000 4.622987 4.024535 5.012690 2.291077 3.232636 3.383396 0.979704 0.000000 5.002312 4.351957 5.849980 4.672313 0.965039 1.565572 4.628911 4.143219 0.000000 3.429119 2.731395 3.704984 2.122781 3.265120 3.483799 0.976471 1.534841 4.164269 0.000000 2.811417 2.969976 3.287908 0.981666 4.016270 3.434964 2.813998 3.210571 4.878227 2.960836 0.000000 1.844709 2.142527 2.350396 1.539100 4.040567 3.538412 3.094942 3.624422 4.849195 2.946042 0.980268 0.000000 2.768878 1.798416 3.214152 3.247796 2.748046 3.151438 2.839946 3.122042 3.386514 1.890579 3.687363 3.239265 0.000000 3.421246 2.448007 3.744842 4.179162 3.250672 3.833098 3.537942 3.780148 3.703887 2.571953 4.643439 4.155354 0.965081 0.000000 3.206428 2.326291 3.851256 3.296962 1.777982 2.280043 3.003730 2.992686 2.409405 2.200855 3.690936 3.392249 0.984321 1.559379 0.000000 4.094315 4.026597 4.974097 3.092900 2.717212 1.735250 4.255531 4.024843 3.207276 4.208604 2.737364 3.038926 4.221058 5.068593 3.588402 0.000000 4.965427 4.887228 5.805122 3.459323 3.168457 2.245149 4.540739 4.168841 3.621236 4.669897 3.180451 3.703268 4.944550 5.791087 4.272332 0.965225 0.000000 3.491085 3.497554 4.286137 2.189134 3.019773 2.156959 3.590866 3.536362 3.714254 3.614419 1.752488 2.154046 3.880649 4.805838 3.443968 0.988701 1.552703 0.000000 5.841604 5.189105 6.422548 3.664952 2.778354 3.062646 2.817363 1.849243 3.438399 3.092373 4.374650 4.862894 4.023437 4.543637 3.463374 3.995497 3.880400 3.938492 0.000000 5.324536 4.641742 5.992679 3.594713 1.815497 2.216116 2.984269 2.150444 2.462525 2.977211 4.188288 4.537081 3.451349 3.964000 2.731170 3.437372 3.477206 3.514808 0.980944 0.000000 6.460910 5.719171 6.992665 4.445243 3.266585 3.761783 3.284419 2.356543 3.790690 3.481157 5.219863 5.641011 4.330982 4.670637 3.820928 4.884272 4.796533 4.853768 0.965063 1.546292 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:-2.9219,-.19,-.443;-2.1781,-.7538,-.7472;-3.5564,-.8019,-.0504;-.6501,.1576,1.6281;1.2689,.352,-1.5717;.8943,1.1752,-1.1704;.3517,-1.387,1.5465;1.2553,-1.0785,1.3272;1.5934,.5978,-2.4467;-.02,-1.6329,.6777;-1.2401,.9332,1.51;-1.9249,.6043,.8904;-.6257,-1.5849,-1.1126;-.5771,-2.3185,-1.7378;.0461,-.9281,-1.4062;.1878,2.4665,-.2515;.8836,2.9271,.2336;-.3155,1.9611,.4331;2.8213,-.4147,.6013;2.3991,-.1651,-.2483;3.4143,-1.1447,.3849; 1.3374101 0.9509015 0.8662290 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= 1.63D-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 -535.366314423524 -535.379787394556 -0.013472971032 -535.379850003459 -0.000062608903 -535.379861819868 -0.000011816408 -535.379868357263 -0.000006537395 -535.379868404713 -0.000000047450 -535.379868415124 -0.000000010412 -535.379868415355 -0.000000000231 -535.379868415 8 5.334653423403e+02 -2.045749911771e+03 5.870902978540e+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. PT512.600S Mon Apr 24 16:13:10 2023 -19.13063 -19.13024 -19.12351 -19.12282 -19.12270 -19.11304 -19.11223 -1.02828 -1.01728 -1.01271 -1.01064 -1.00462 -0.99711 -0.98883 -0.54730 -0.53865 -0.53054 -0.52901 -0.52601 -0.51856 -0.51572 -0.43351 -0.42340 -0.40915 -0.40170 -0.39626 -0.39237 -0.37339 -0.33342 -0.32782 -0.32393 -0.32176 -0.32028 -0.31694 -0.31270 0.00622 0.04247 0.05129 0.05901 0.07823 0.09138 0.10395 0.11412 0.11543 0.13601 0.14242 0.14677 0.15058 0.15713 0.16162 0.17011 0.17652 0.18563 0.19571 0.19761 0.20238 0.21970 0.22549 0.22663 0.24230 0.24629 0.25223 0.26538 0.26632 0.27087 0.27281 0.27981 0.28132 0.29360 0.29783 0.35095 0.35253 0.38011 0.40823 0.43231 0.43720 0.45343 0.48082 0.48789 0.50047 0.50598 0.51090 0.52766 0.53351 0.54114 0.54572 0.56417 0.57156 0.58238 0.59698 0.59887 0.62334 0.62719 0.64472 0.65366 0.67419 0.68660 0.68930 0.71070 0.72248 0.73170 0.74404 0.75807 0.77314 0.78736 0.79476 0.81139 0.83576 0.84513 0.85060 0.85683 0.87178 0.88064 0.88952 0.90484 0.91678 0.91775 0.92466 0.93780 0.94271 0.95612 0.96369 0.97477 0.97712 0.99442 1.00121 1.01423 1.02668 1.03359 1.04468 1.05239 1.06160 1.06904 1.07895 1.09141 1.10128 1.10254 1.11007 1.11709 1.11943 1.13613 1.16242 1.17954 1.18864 1.20373 1.20903 1.21826 1.23731 1.26399 1.26449 1.27591 1.29218 1.31544 1.32490 1.33116 1.34438 1.36597 1.37497 1.38942 1.41641 1.42374 1.44057 1.46559 1.47390 1.50549 1.50773 1.53409 1.53883 1.55805 1.57098 1.58194 1.58984 1.60413 1.61326 1.63661 1.65151 1.68583 1.71554 1.74693 1.75828 1.81919 1.85322 1.86613 1.93011 1.94867 2.02288 2.05154 2.11042 2.14945 2.18676 2.20007 2.20259 2.24331 2.28635 2.30821 2.31812 2.68658 2.70763 2.71801 2.73219 2.74032 2.75096 2.77358 2.78817 2.81168 2.84235 2.86774 2.88338 2.95026 2.97605 3.09947 3.11209 3.13239 3.13649 3.16719 3.18510 3.20858 3.21362 3.23462 3.24150 3.26129 3.27867 3.29909 3.30323 3.31993 3.35048 3.36293 3.39284 3.40656 3.40888 3.43733 3.45267 3.46605 3.48014 3.48277 3.48985 3.50496 3.51285 3.53183 3.54188 3.55039 3.55533 3.57175 3.60063 3.64052 3.78013 3.80597 3.81851 3.84591 3.89824 3.95100 3.96856 4.01303 4.02133 4.02731 4.03718 4.06487 4.10533 4.13177 4.14626 4.16312 4.18253 4.20381 4.22955 4.25728 4.26245 4.32253 4.33372 4.33998 4.35767 4.36819 4.37727 4.41181 4.62942 4.63774 4.64450 4.64795 4.65312 4.75720 4.78222 4.82986 4.84586 4.85440 4.86151 4.88530 4.89172 4.91012 5.01869 5.02197 5.02335 5.03955 5.05520 5.13253 5.14665 5.16541 5.18000 5.19633 5.20706 5.21824 5.23700 5.25473 5.25894 5.27824 5.29385 5.29523 5.30913 5.31319 5.33219 5.34517 5.36660 5.38244 5.38901 5.40268 5.40894 5.41754 5.42520 5.44590 5.45341 5.45803 5.47512 5.52587 5.56803 5.57144 5.58143 5.58967 5.59530 5.60530 5.61149 5.61703 5.62495 5.65896 5.69545 5.70536 5.71765 5.73824 5.76671 5.77442 5.78702 5.82389 5.85957 5.87083 5.90329 5.95319 6.92828 6.94513 6.94669 6.97591 6.97914 6.99419 7.00720 7.01269 7.01873 7.03942 7.07972 7.08427 7.10090 7.15883 14.35382 14.35668 14.37062 14.37523 14.37735 14.38006 14.38530 14.38932 14.40129 14.40463 14.40566 14.42036 14.43822 14.45400 14.45474 14.46753 14.46798 14.47762 14.49065 14.49597 14.51903 14.66197 14.67546 14.67633 14.68157 14.68894 14.69200 14.69957 15.05279 15.06057 15.06403 15.07145 15.07625 15.08365 15.09304 49.99943 50.00212 50.01953 50.02845 50.04814 50.07080 50.07552 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 -0.778135 0.468701 0.292425 0.409893 -0.756311 0.481696 -0.782986 0.410810 0.303659 0.371768 -0.831881 0.416038 -0.731370 0.306883 0.445650 -0.802823 0.293291 0.497099 -0.769469 0.461016 0.294046 -0.00000 3.5267 -3.6447 -6.6370 8.3529 -41.6223 -43.7893 -49.3129 8.2016 -6.8670 7.1255 3.2859 1.1188 -4.4047 8.2016 -6.8670 7.1255 5.7431 -13.9695 -51.9337 16.3099 -36.6706 -7.0182 19.2400 -2.6185 -16.1409 -0.8732 -743.7295 -500.5125 -390.3094 5.5668 -73.8080 56.7854 75.3943 -26.2786 15.5377 -180.4136 -227.2601 -155.6328 -14.1183 11.0306 27.1216 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF90 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3798684 RMSD=7.860e-09 Dipole=-2.7891639,-1.6479248,0.5519743 Quadrupole=1.2495281,-8.5515171,7.301989,5.2164949,1.5531843,-2.5250861 PG=C01 [X(H14O7)] 0 0.9627825205 -0.9222903311 -2.6395875754 0 0.0592603904 -0.8647928945 -2.2601825771 0 0.9030773203 -0.4845884077 -3.4975384505 0 1.0412317106 1.3272030928 -0.5171283964 0 -0.8981281451 -1.2982842158 1.3007185423 0 0.0888436546 -1.2783960271 1.3685111062 0 -0.6819631299 1.9684934335 -0.3933790446 0 -0.9191457481 1.8457171944 0.5492187393 0 -1.1840067725 -2.1207505473 1.7167995963 0 -1.0536197619 1.1752963389 -0.8248949314 0 1.883277809 0.84121548 -0.6529315997 0 1.6805086321 0.2421247041 -1.4018643137 0 -1.4426534776 -0.6117458942 -1.3038766988 0 -2.2996880082 -0.9334120865 -1.6094985465 0 -1.3246130314 -0.965683971 -0.3930074795 0 1.8023539823 -1.0045866508 1.3668777908 0 2.0542387852 -0.5710279841 2.1916441283 0 1.8839177473 -0.3069193913 0.671077415 0 -1.360380372 1.2713582688 2.2507251062 0 -1.3021086504 0.3206549736 2.01616602 0 -2.297000165 1.4347125526 2.4162722378