Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF23 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:-.1015,2.1491,.1782;-.9497,1.6617,.2371;.5408,1.5598,.6136;.2926,1.8352,-1.4831;-2.4048,.6051,.2803;-2.5122,.4653,1.2259;-1.0435,-1.6902,-.4035;-.1809,-1.4576,-.8339;-1.9891,-.2225,-.0358;-1.3958,-2.4468,-.8814;.5306,1.5307,-2.3905;1.345,1.9984,-2.5964;1.3279,-.8947,-1.3622;1.6419,-.5805,-.4969;1.0701,-.0682,-1.8248;-.1793,-1.5979,2.2166;.326,-2.395,2.4036;-.5592,-1.7512,1.3281;1.6381,.1955,1.2543;1.024,-.4347,1.6944;2.3644,.3334,1.8702; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071429/Gau-39282.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071429/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF2 #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/ CONF23 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 R23 1 1 1 2 3 4 5 5 7 7 7 7 8 11 11 13 13 14 16 16 16 19 19 2 3 4 5 19 11 6 9 8 9 10 18 13 12 15 14 15 19 17 18 20 20 21 0.98 0.9744 1.7361 1.7987 1.8644 0.9863 0.9619 0.9786 0.9917 1.7842 0.9618 1.7991 1.6949 0.9614 1.7797 0.9726 0.9816 1.9155 0.9621 0.9783 1.7533 0.9838 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|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 A25 A26 A27 A28 2 2 3 2 2 6 8 8 8 9 9 10 4 4 12 8 8 14 13 17 17 18 3 3 3 14 14 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 19 19 19 3 4 4 6 9 9 9 10 18 10 18 18 12 15 15 14 15 15 19 18 20 20 14 20 21 20 21 21 104.0527 99.4414 99.7069 101.4994 98.3622 104.0045 110.9511 106.7012 101.0398 123.7407 88.4082 123.3828 104.5483 93.3291 104.3826 96.7378 101.111 103.4188 160.6633 104.5221 104.3041 95.7361 89.0491 104.7742 124.0122 98.6678 129.9267 106.0593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 7 5 11 7 16 1 1 1 7 5 11 7 16 2 3 4 8 9 15 18 20 2 3 4 8 9 15 18 20 5 19 11 13 7 13 16 19 5 19 11 13 7 13 16 19 8 6 7 1 3 3 1 2 8 6 7 1 3 3 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.5685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.7282 173.0541 172.5555 172.9743 170.4214 167.7581 174.7109 179.8368 170.8671 183.3027 174.7524 174.122 178.7658 185.2181 187.8941 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 3 4 4 2 2 3 3 2 2 2 4 4 4 2 2 2 6 6 6 9 9 10 10 18 18 8 8 9 9 10 10 4 4 12 12 8 15 13 13 13 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 14 14 14 16 16 16 16 16 16 5 5 5 5 11 11 11 11 19 19 19 19 19 19 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 16 16 13 13 13 13 14 14 19 19 19 19 19 19 19 19 19 6 9 6 9 12 15 12 15 14 20 21 14 20 21 8 10 18 8 10 18 14 15 14 15 14 15 17 20 17 20 17 20 8 14 8 14 19 19 3 20 21 3 14 21 3 14 21 58.9791 -46.7934 160.3837 54.6112 177.0739 -78.3404 -77.4413 27.1443 82.1857 -15.8289 -138.4029 -18.4176 -116.4322 120.9938 -19.8911 -150.6689 80.2493 -122.5127 106.7095 -22.3722 71.8397 -32.56 -148.8929 106.7074 -18.5794 -122.979 -76.4095 27.812 172.8769 -82.9016 41.6135 145.835 66.2039 -31.9443 171.2687 73.1206 -36.9201 66.2406 -42.5941 62.2069 -178.2892 169.325 79.5906 -56.0809 63.5761 -26.1583 -161.8298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 394.8099302732 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= 2.41D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 20 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00167 0.00252 0.00308 0.00432 0.00478 0.00601 0.00719 0.01149 0.01280 0.01461 0.01701 0.01795 0.02427 0.03166 0.03486 0.03702 0.03951 0.04154 0.04432 0.04582 0.04829 0.04921 0.05168 0.05374 0.05569 0.05712 0.05916 0.06150 0.06480 0.06602 0.06845 0.06988 0.07162 0.07249 0.07531 0.07776 0.08220 0.08396 0.09900 0.10432 0.10811 0.12376 0.45651 0.45823 0.47456 0.48110 0.48828 0.49592 0.50039 0.50427 0.52994 0.55024 0.55083 0.55107 0.55157 0.61407 -1.60914550e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A41 A42 A43 A44 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 1.85492 1.84771 3.35578 3.43411 3.51283 1.86417 1.82408 1.85410 1.86856 3.39354 1.82314 3.41498 3.31809 1.82345 3.46701 1.84789 1.85314 3.51072 1.82400 1.85437 3.37953 1.86043 1.82304 1.81634 1.76923 1.76187 1.88011 1.72855 1.82783 1.92960 1.86460 1.80530 2.16968 1.47912 2.16983 1.83778 1.59432 1.94489 1.67097 1.80859 1.81244 2.88384 1.83565 1.93849 1.68273 1.50144 1.83120 2.17291 1.79067 2.24432 1.85916 3.03872 3.04223 2.97376 2.98871 3.00672 2.95501 2.91560 2.96751 3.15369 3.00279 3.18827 3.01317 3.12400 3.09295 3.20566 3.30145 1.14897 -0.73930 2.95086 1.06259 2.95751 -1.38573 -1.47686 0.46310 1.44367 -0.32731 -2.48411 -0.35440 -2.12538 2.00101 -0.38788 -2.64634 1.39244 -2.30094 1.72379 -0.52061 1.21105 -0.61659 -2.61740 1.83815 -0.30140 -2.12904 -1.57694 0.37970 2.79231 -1.53423 0.54506 2.50170 1.20490 -0.49441 3.04780 1.34849 -0.55166 1.29108 -0.85517 0.96720 3.12175 3.05776 1.54110 -0.86158 1.18144 -0.33522 -2.73789 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00029 -0.00005 0.00008 -0.00004 -0.00001 0.00000 -0.00001 -0.00005 -0.00000 0.00016 -0.00009 -0.00001 0.00076 0.00002 -0.00007 -0.00039 -0.00001 -0.00003 -0.00033 0.00003 -0.00000 0.00003 -0.00010 -0.00003 -0.00036 -0.00016 0.00001 -0.00025 -0.00001 -0.00007 -0.00007 0.00009 0.00030 0.00001 -0.00010 -0.00022 0.00010 0.00016 0.00004 0.00014 0.00008 -0.00002 -0.00017 -0.00036 0.00001 0.00044 -0.00001 -0.00013 -0.00000 0.00029 -0.00010 -0.00023 0.00008 0.00010 -0.00022 -0.00004 -0.00006 -0.00008 0.00034 0.00004 -0.00007 0.00002 0.00005 -0.00027 -0.00034 0.00031 0.00043 0.00032 0.00044 0.00043 0.00011 0.00041 0.00010 -0.00021 -0.00015 -0.00039 -0.00014 -0.00008 -0.00033 -0.00016 0.00025 -0.00019 0.00026 0.00066 0.00023 -0.00002 -0.00011 -0.00034 -0.00043 -0.00007 -0.00016 -0.00038 -0.00041 -0.00013 -0.00015 -0.00018 -0.00021 0.00006 -0.00005 -0.00001 -0.00012 0.00136 0.00155 -0.00142 -0.00148 -0.00160 0.00021 0.00056 0.00066 0.00016 0.00050 0.00060 0.00001 -0.00002 -0.00033 -0.00032 -0.00017 -0.00001 -0.00002 0.00001 -0.00002 -0.00039 -0.00002 -0.00052 -0.00025 -0.00002 0.00001 0.00002 -0.00004 -0.00078 -0.00002 0.00001 -0.00019 -0.00000 -0.00002 0.00002 0.00015 0.00014 -0.00018 -0.00026 -0.00002 -0.00009 0.00005 -0.00012 -0.00000 0.00004 0.00009 0.00001 -0.00002 -0.00036 0.00027 0.00024 0.00007 -0.00013 -0.00005 -0.00033 0.00019 -0.00005 0.00014 -0.00003 -0.00002 -0.00006 0.00005 0.00006 0.00002 -0.00006 -0.00009 0.00033 -0.00006 0.00024 -0.00004 -0.00003 -0.00004 0.00028 -0.00006 -0.00001 -0.00013 0.00034 0.00018 -0.00025 -0.00008 -0.00004 0.00012 0.00051 0.00006 0.00058 0.00013 0.00005 0.00010 -0.00011 -0.00014 -0.00009 -0.00030 0.00015 0.00018 0.00005 0.00037 0.00040 0.00027 -0.00007 -0.00022 -0.00011 -0.00026 -0.00004 -0.00020 0.00062 0.00029 0.00067 0.00034 0.00051 0.00017 -0.00010 -0.00042 -0.00014 -0.00046 0.00004 0.00038 -0.00003 0.00010 0.00010 -0.00067 -0.00061 -0.00050 -0.00061 -0.00055 -0.00044 0.00002 -0.00003 -0.00005 -0.00038 -0.00009 -0.00005 -0.00003 0.00001 -0.00003 -0.00043 -0.00002 -0.00036 -0.00034 -0.00003 0.00077 0.00004 -0.00011 -0.00117 -0.00004 -0.00001 -0.00052 0.00002 -0.00002 0.00005 0.00005 0.00011 -0.00055 -0.00042 -0.00000 -0.00033 0.00004 -0.00020 -0.00007 0.00013 0.00038 0.00001 -0.00012 -0.00058 0.00037 0.00039 0.00011 0.00001 0.00003 -0.00035 0.00002 -0.00041 0.00016 0.00041 -0.00004 -0.00019 0.00005 0.00035 -0.00008 -0.00029 -0.00001 0.00043 -0.00028 0.00020 -0.00010 -0.00012 0.00030 0.00032 -0.00013 0.00001 -0.00007 0.00006 -0.00017 0.00007 0.00035 0.00028 0.00056 0.00094 0.00018 0.00099 0.00023 -0.00016 -0.00005 -0.00050 -0.00028 -0.00017 -0.00063 -0.00000 0.00043 -0.00014 0.00063 0.00106 0.00049 -0.00009 -0.00033 -0.00045 -0.00069 -0.00011 -0.00036 0.00024 -0.00012 0.00054 0.00018 0.00033 -0.00004 -0.00004 -0.00047 -0.00015 -0.00058 0.00140 0.00193 -0.00145 -0.00138 -0.00151 -0.00045 -0.00005 0.00016 -0.00045 -0.00005 0.00016 1.85494 1.84768 3.35573 3.43373 3.51274 1.86412 1.82405 1.85411 1.86853 3.39311 1.82311 3.41462 3.31775 1.82342 3.46778 1.84794 1.85303 3.50954 1.82396 1.85435 3.37901 1.86045 1.82302 1.81639 1.76928 1.76198 1.87956 1.72812 1.82782 1.92927 1.86464 1.80510 2.16960 1.47925 2.17021 1.83780 1.59420 1.94431 1.67134 1.80899 1.81255 2.88384 1.83568 1.93814 1.68275 1.50103 1.83135 2.17332 1.79063 2.24413 1.85921 3.03907 3.04215 2.97348 2.98870 3.00715 2.95474 2.91580 2.96741 3.15357 3.00309 3.18859 3.01304 3.12401 3.09288 3.20572 3.30128 1.14903 -0.73895 2.95114 1.06315 2.95844 -1.38555 -1.47586 0.46333 1.44351 -0.32736 -2.48462 -0.35468 -2.12555 2.00038 -0.38789 -2.64591 1.39230 -2.30031 1.72485 -0.52012 1.21096 -0.61692 -2.61784 1.83746 -0.30151 -2.12940 -1.57670 0.37958 2.79285 -1.53405 0.54538 2.50166 1.20486 -0.49487 3.04765 1.34791 -0.55026 1.29301 -0.85662 0.96582 3.12025 3.05731 1.54104 -0.86142 1.18100 -0.33527 -2.73773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.001126 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.045957e-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 R23 1 1 1 2 3 4 5 5 7 7 7 7 8 11 11 13 13 14 16 16 16 19 19 2 3 4 5 19 11 6 9 8 9 10 18 13 12 15 14 15 19 17 18 20 20 21 0.9816 0.9778 1.7758 1.8173 1.8589 0.9865 0.9653 0.9811 0.9888 1.7958 0.9648 1.8071 1.7559 0.9649 1.8347 0.9779 0.9806 1.8578 0.9652 0.9813 1.7884 0.9845 0.9647 -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 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 2 2 3 2 2 6 8 8 8 9 9 10 4 4 12 8 8 14 13 17 17 18 3 3 3 14 14 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 19 19 19 3 4 4 6 9 9 9 10 18 10 18 18 12 15 15 14 15 15 19 18 20 20 14 20 21 20 21 21 104.0686 101.3692 100.9477 107.7222 99.0385 104.7268 110.5581 106.8335 103.4359 124.3133 84.7474 124.3219 105.2971 91.3478 111.4339 95.7393 103.6248 103.8451 165.2317 105.1753 111.0673 96.4135 86.0262 104.92 124.4986 102.5977 128.5903 106.5221 -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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 7 5 11 7 16 1 1 1 7 5 11 7 2 3 4 8 9 15 18 20 2 3 4 8 9 15 18 5 19 11 13 7 13 16 19 5 19 11 13 7 13 16 8 6 7 1 3 3 1 2 8 6 7 1 3 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.106 -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 = 0.0 174.3071 170.3842 171.2404 172.2726 169.3099 167.0516 170.026 180.6929 172.047 182.6743 172.6417 178.9919 177.2131 183.6709 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 D39 D40 D41 D42 D43 D44 D45 D46 3 3 4 4 2 2 3 3 2 2 2 4 4 4 2 2 2 6 6 6 9 9 10 10 18 18 8 8 9 9 10 10 4 4 12 12 8 15 13 13 13 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 14 14 14 16 16 16 16 16 5 5 5 5 11 11 11 11 19 19 19 19 19 19 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 16 16 13 13 13 13 14 14 19 19 19 19 19 19 19 19 6 9 6 9 12 15 12 15 14 20 21 14 20 21 8 10 18 8 10 18 14 15 14 15 14 15 17 20 17 20 17 20 8 14 8 14 19 19 3 20 21 3 14 21 3 14 65.8309 -42.3588 169.0718 60.8821 169.4526 -79.3964 -84.6176 26.5335 82.7161 -18.7537 -142.3291 -20.3054 -121.7753 114.6493 -22.2241 -151.624 79.781 -131.8341 98.766 -29.829 69.3883 -35.3279 -149.9657 105.3181 -17.269 -121.9852 -90.3521 21.7554 159.9875 -87.9051 31.2294 143.3369 69.0356 -28.3274 174.6259 77.263 -31.6077 73.9736 -48.9976 55.4167 178.8631 175.1968 88.2983 -49.3646 67.6916 -19.2069 -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|-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) -0.0188635447 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:-.1015,2.1491,.1782;-.9497,1.6617,.2371;.5408,1.5598,.6136;.2926,1.8352,-1.4831;-2.4048,.6051,.2803;-2.5122,.4653,1.2259;-1.0436,-1.6902,-.4035;-.1809,-1.4576,-.8339;-1.9891,-.2225,-.0358;-1.3958,-2.4468,-.8814;.5306,1.5307,-2.3905;1.345,1.9984,-2.5964;1.3279,-.8947,-1.3622;1.6419,-.5805,-.4969;1.0701,-.0681,-1.8248;-.1793,-1.598,2.2166;.326,-2.395,2.4036;-.5592,-1.7512,1.3281;1.6381,.1955,1.2543;1.024,-.4347,1.6944;2.3644,.3334,1.8702; 0.000000 0.980028 0.000000 0.974362 1.540638 0.000000 1.736077 2.128993 2.129265 0.000000 2.774774 1.798743 3.114281 3.449445 0.000000 3.121618 2.202416 3.300557 4.133124 0.961918 0.000000 3.995698 3.413764 3.755860 3.921602 2.754778 3.075369 0.000000 3.746847 3.386406 3.423525 3.389426 3.231375 3.657221 0.991688 0.000000 3.038689 2.169141 3.162085 3.396394 0.978619 1.529245 1.784159 2.330663 0.000000 4.890853 4.281323 4.694486 4.642007 3.417897 3.764009 0.961813 1.567401 2.452466 0.000000 2.716724 3.018781 3.004299 0.986295 4.075140 4.844884 4.098794 3.443721 3.868850 4.669989 0.000000 3.132634 3.661619 3.338129 1.540594 4.927189 5.642555 4.911130 4.168771 4.754537 5.496603 0.961393 0.000000 3.698733 3.778896 3.247720 2.922082 4.345150 4.826462 2.678781 1.694893 3.635124 3.171593 2.752315 3.145340 0.000000 3.308475 3.504622 2.650766 2.937477 4.287824 4.617220 2.907167 2.050720 3.677665 3.585879 3.045917 3.338641 0.972613 0.000000 3.209483 3.364970 2.979265 2.084194 4.118172 4.735430 3.019672 2.116006 3.547285 3.553656 1.779670 2.222947 0.981620 1.533845 0.000000 4.266300 3.890609 3.613758 5.069227 3.681775 3.268170 2.760456 3.053682 3.200048 3.434861 5.614071 6.198524 3.946416 3.422742 4.498216 0.000000 5.077779 4.772583 4.346303 5.744769 4.578916 4.198082 3.201925 3.408381 4.003762 3.709330 6.199718 6.733498 4.175686 3.665662 4.883364 0.962086 0.000000 4.091926 3.604198 3.561292 4.635815 3.171170 2.955936 1.799112 2.214396 2.498339 2.462952 5.078060 5.752119 3.396001 3.089677 3.927850 0.978327 1.534526 0.000000 2.828599 3.143442 1.864410 3.463059 4.178738 4.159246 3.673608 3.225249 3.872507 4.555011 4.036607 4.261953 2.851474 1.915482 3.142147 2.728651 3.122997 2.936533 0.000000 3.200230 3.227045 2.319364 3.972908 3.851966 3.678941 3.201906 2.981687 3.481047 4.066861 4.559898 4.943032 3.105942 2.281446 3.538525 1.753261 2.198417 2.091391 0.983827 0.000000 3.498586 3.926090 2.531509 4.218104 5.034527 4.920756 4.569258 4.122866 4.784851 5.425856 4.790587 4.874580 3.609807 2.638261 3.935634 3.212534 3.447233 3.631309 0.962136 1.554775 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:-1.2563,.7598,-1.5659;-.7038,1.4102,-1.0841;-.6977,-.0372,-1.6119;-2.3289,.2918,-.2836;.348,2.4565,-.067;1.1428,2.5113,-.6061;1.0697,.4415,1.6674;.4156,-.302,1.6147;.5751,1.8015,.6237;1.3044,.538,2.5951;-2.832,-.0275,.5024;-3.4694,-.6515,.1439;-.6705,-1.5538,1.2598;-.3268,-1.7551,.3725;-1.4907,-1.0465,1.0767;2.6969,-.3574,-.4145;3.2448,-1.0893,-.1152;2.2449,-.0427,.3941;.4186,-1.5116,-1.3751;1.2869,-1.1296,-1.1141;.6081,-2.1589,-2.0613; 1.3397011 0.9921982 0.9147616 -19.12778 -19.12643 -19.12632 -19.12316 -19.12011 -19.11594 -19.11252 -1.03024 -1.01893 -1.01695 -1.01351 -1.00742 -0.99753 -0.99238 -0.54750 -0.53783 -0.53062 -0.52964 -0.52839 -0.52345 -0.52122 -0.43477 -0.42760 -0.40993 -0.40358 -0.39708 -0.38913 -0.37415 -0.32998 -0.32820 -0.32351 -0.32145 -0.31965 -0.31932 -0.31427 0.00803 0.04681 0.05165 0.05992 0.08139 0.09839 0.10765 0.10982 0.11766 0.13660 0.14901 0.15109 0.15374 0.15855 0.16285 0.17620 0.17968 0.18898 0.19847 0.20807 0.21594 0.22292 0.22841 0.24102 0.24248 0.25928 0.26351 0.26694 0.27034 0.27500 0.28204 0.28505 0.29160 0.29326 0.30441 0.35680 0.36980 0.39633 0.42794 0.44041 0.46346 0.50070 0.51238 0.52112 0.52646 0.53865 0.54986 0.55885 0.56990 0.57932 0.60451 0.61275 0.62428 0.63808 0.66444 0.70069 0.89654 0.92568 0.95265 0.95592 0.97730 0.99579 1.00649 1.02241 1.04034 1.04535 1.04624 1.06034 1.06537 1.06955 1.07555 1.08231 1.09344 1.10349 1.11184 1.11486 1.12300 1.22034 1.23586 1.25369 1.26232 1.28622 1.29639 1.30899 1.33201 1.33718 1.34838 1.36984 1.38797 1.39511 1.41843 1.42545 1.44096 1.45704 1.49615 1.50554 1.54576 1.56440 1.57628 1.58941 1.60367 1.63601 1.65050 1.66063 1.68082 1.71817 1.74361 1.76272 1.76981 1.78542 1.82252 1.83755 2.02556 2.03414 2.04231 2.05804 2.06561 2.19428 2.23761 2.31051 2.31723 2.33076 2.35495 2.39966 2.43901 2.47054 2.52909 2.56046 2.62160 2.64065 2.64747 2.70090 2.71339 2.71741 2.73305 2.75561 2.77947 2.79177 2.85112 2.85430 3.06780 3.07335 3.09016 3.09593 3.10778 3.11112 3.12150 3.13548 3.14495 3.15993 3.17460 3.18440 3.18815 3.20521 3.29502 3.31413 3.32540 3.33492 3.33994 3.37312 3.37909 3.68331 3.68776 3.71084 3.71927 3.74252 3.75049 3.77684 3.90308 3.91689 3.92015 3.93080 3.93586 3.94607 3.95746 4.99427 5.00692 5.01947 5.02106 5.03521 5.03627 5.06788 5.37183 5.38852 5.40827 5.43012 5.45670 5.47984 5.50218 5.63841 5.66332 5.68017 5.68674 5.69361 5.72186 5.75926 49.87793 49.88499 49.90211 49.92682 49.93446 49.93967 49.98645 1-A. 5.4617 -4.5409 0.0424 7.1029 -42.7093 -51.3696 -45.9761 2.2741 4.9561 9.0756 3.9757 -4.6846 0.7090 2.2741 4.9561 9.0756 8.4905 -27.0314 19.5488 23.5243 -35.9303 4.6462 28.4813 -5.3036 -25.2863 -2.3708 -717.2180 -590.9880 -365.7270 14.7718 60.7959 -2.4089 35.4027 15.8628 70.5326 -180.2479 -222.5093 -143.8785 7.9435 -13.3821 5.2317 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:-.0622,2.1068,.191;-.9106,1.6175,.2562;.59,1.5081,.606;.3323,1.8961,-1.5275;-2.3945,.569,.2905;-2.644,.4431,1.2145;-1.0298,-1.7422,-.3985;-.1893,-1.4866,-.8523;-1.9874,-.2829,.0238;-1.382,-2.5056,-.8719;.5427,1.6111,-2.4482;1.2815,2.1672,-2.7242;1.3602,-.8454,-1.3727;1.6348,-.5251,-.4905;1.1207,-.0261,-1.8556;-.2361,-1.5488,2.2493;.1151,-2.3857,2.5775;-.5774,-1.748,1.3511;1.6865,.1477,1.2404;1.0821,-.4598,1.7251;2.4528,.2845,1.8102; 0.000000 0.981579 0.000000 0.977765 1.544708 0.000000 1.775800 2.191847 2.183801 0.000000 2.795416 1.817250 3.144595 3.535768 0.000000 3.237452 2.302617 3.458758 4.299741 0.965262 0.000000 4.012361 3.425014 3.767968 4.045621 2.771068 3.159537 0.000000 3.744026 3.374156 3.420914 3.488634 3.224055 3.744427 0.988799 0.000000 3.073344 2.196646 3.192167 3.540557 0.981147 1.541392 1.795785 2.334447 0.000000 4.913834 4.300539 4.709823 4.768947 3.439392 3.826222 0.964762 1.568759 2.471619 0.000000 2.752679 3.070232 3.056349 0.986475 4.148981 4.993464 4.233109 3.560753 4.012468 4.810055 0.000000 3.210541 3.740366 3.464517 1.551283 5.015517 5.821914 5.102377 4.360899 4.923416 5.688548 0.964928 0.000000 3.630980 3.725041 3.169798 2.931895 4.343331 4.938326 2.732335 1.755859 3.670578 3.244466 2.803456 3.302738 0.000000 3.204943 3.409956 2.535406 2.938409 4.247613 4.706617 2.930839 2.093481 3.666549 3.628793 3.096606 3.516081 0.977862 0.000000 3.183999 3.359783 2.948823 2.103392 4.161388 4.880459 3.113368 2.203614 3.641274 3.657712 1.834662 2.364512 0.980640 1.541691 0.000000 4.198824 3.801655 3.567534 5.143356 3.602801 3.291837 2.770929 3.102547 3.101985 3.459730 5.714711 6.391130 4.020159 3.471936 4.583622 0.000000 5.090200 4.739906 4.390274 5.935685 4.501001 4.180068 3.252948 3.558752 3.919722 3.762131 6.435510 7.085013 4.418954 3.896638 5.121683 0.965219 0.000000 4.058458 3.554796 3.538415 4.732143 3.129713 3.015018 1.807131 2.252517 2.428248 2.482448 5.193574 5.949112 3.462385 3.127391 4.016405 0.981288 1.546109 0.000000 2.827961 3.142281 1.858911 3.542892 4.211171 4.340602 3.692691 3.250996 3.893992 4.573462 4.129852 4.467691 2.814410 1.857791 3.152085 2.755380 3.267302 2.954843 0.000000 3.201614 3.231659 2.316714 4.085539 3.899077 3.867752 3.257944 3.051822 3.513909 4.123166 4.689977 5.170739 3.134030 2.284391 3.607057 1.788372 2.317524 2.133836 0.984496 0.000000 3.502601 3.937596 2.533302 4.270179 5.087896 5.133957 4.595051 4.148073 4.819652 5.448211 4.852072 5.047507 3.549810 2.572517 3.912692 3.283873 3.630907 3.677497 0.964709 1.562077 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:-1.1814,.6557,-1.6138;-.6018,1.3152,-1.1749;-.6657,-.1743,-1.5792;-2.3902,.3548,-.3482;.4779,2.4184,-.2159;1.2908,2.5456,-.7207;1.1097,.495,1.6762;.4011,-.1946,1.6711;.7263,1.8019,.5058;1.3477,.6442,2.5992;-2.9273,.144,.4519;-3.6737,-.3747,.128;-.7858,-1.4412,1.324;-.4242,-1.679,.4471;-1.5983,-.9342,1.1131;2.6949,-.4151,-.4063;3.3782,-1.0214,-.0947;2.2614,-.0769,.4065;.3823,-1.6686,-1.2265;1.2779,-1.3096,-1.031;.5089,-2.4039,-1.838; 1.3452639 0.9672858 0.8916283 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= 2.57D-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 2.14879375e+00 -1.78650810e+00 1.66663641e-02 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 -0.000259670 0.002995470 -0.000717817 -0.001744677 -0.000819228 0.000126205 0.002316891 -0.002054299 0.001615128 -0.000665745 0.000752703 0.001492329 -0.000680699 0.002548854 -0.002013727 -0.001399246 -0.000189406 0.003632448 -0.000328319 0.001489401 0.001567909 -0.000115616 -0.000367769 -0.000559047 0.001241716 -0.002762577 -0.000680508 -0.001362883 -0.002356962 -0.001288785 -0.001939263 -0.001623805 -0.001675078 0.003084323 0.002212832 -0.001790482 0.000944830 -0.002188026 -0.001460059 0.001176002 0.001156021 0.003245418 -0.000220503 0.001263694 -0.001373087 -0.000884202 0.002157610 0.001801271 0.001572591 -0.003059670 0.001599001 -0.001835988 -0.000153327 -0.003084595 -0.000409003 0.001250631 -0.003110505 -0.000667689 -0.000874725 0.001231524 0.002177149 0.000622578 0.001442458 0.003632448 0.001725708 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361564013302 -535.361564825822 -0.000000812521 -535.361564822078 0.000000003745 -535.361564838216 -0.000000016138 -535.361564838470 -0.000000000254 -535.361564838479 -0.000000000009 -535.361564838 6 5.335113287715e+02 -2.049749807032e+03 5.889911131065e+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) PT5261.800S Mon Apr 24 15:59:48 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 -0.774289 0.404472 0.381125 0.418541 -0.699077 0.303092 -0.766940 0.399158 0.395948 0.347944 -0.763779 0.319200 -0.720591 0.339745 0.406832 -0.727392 0.319776 0.411056 -0.761602 0.414120 0.352659 -0.00000 -19.13037 -19.12910 -19.12614 -19.12356 -19.12067 -19.11495 -19.11230 -1.02840 -1.01790 -1.01504 -1.01085 -1.00673 -0.99649 -0.99159 -0.54880 -0.53869 -0.53194 -0.52890 -0.52815 -0.52217 -0.51913 -0.43426 -0.42670 -0.40725 -0.40104 -0.39417 -0.38869 -0.37221 -0.33125 -0.32930 -0.32371 -0.32133 -0.31960 -0.31907 -0.31373 0.00778 0.04588 0.05081 0.05962 0.07882 0.09769 0.10833 0.10973 0.11725 0.13280 0.14946 0.15010 0.15365 0.15781 0.16180 0.17661 0.17986 0.18781 0.19516 0.20596 0.21065 0.22239 0.22617 0.23835 0.24119 0.25666 0.26334 0.26531 0.26948 0.27365 0.28001 0.28494 0.28763 0.28980 0.30510 0.33961 0.36735 0.37721 0.42374 0.42703 0.45337 0.50013 0.51435 0.51529 0.52376 0.53964 0.54906 0.55339 0.57308 0.57883 0.59556 0.61180 0.62525 0.63902 0.65758 0.68753 0.90136 0.92666 0.95547 0.96087 0.98640 0.99743 1.00905 1.02016 1.03404 1.04252 1.04773 1.05854 1.06447 1.06519 1.07174 1.07535 1.08846 1.09248 1.10674 1.10988 1.12279 1.22476 1.24639 1.25676 1.26555 1.27650 1.28379 1.31044 1.32739 1.32777 1.34102 1.36169 1.38236 1.38563 1.39588 1.41866 1.44354 1.46165 1.47718 1.49304 1.54905 1.56628 1.58348 1.59475 1.60347 1.62338 1.64264 1.66815 1.68015 1.71068 1.73762 1.76016 1.76825 1.78212 1.82085 1.83837 2.02534 2.03182 2.03671 2.05150 2.05973 2.18517 2.21993 2.28437 2.30488 2.32314 2.35439 2.38104 2.41823 2.44548 2.52606 2.54956 2.58088 2.59188 2.61699 2.67842 2.69152 2.71407 2.71750 2.72857 2.75236 2.77933 2.83164 2.85375 3.06582 3.07439 3.08442 3.09002 3.10098 3.10958 3.11731 3.13514 3.14199 3.15290 3.16909 3.17817 3.18445 3.19975 3.29128 3.30601 3.32257 3.32629 3.33407 3.36329 3.36787 3.67980 3.69517 3.70612 3.71219 3.73412 3.74267 3.76230 3.89583 3.91195 3.91506 3.92434 3.92750 3.93810 3.94903 4.99260 5.00165 5.01373 5.01575 5.02487 5.02825 5.06658 5.34773 5.37981 5.39369 5.42650 5.45326 5.47154 5.49006 5.62878 5.65340 5.66665 5.67920 5.68360 5.71184 5.75474 49.87006 49.87793 49.89580 49.91571 49.92944 49.93262 49.97272 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 -0.772687 0.404599 0.379572 0.409218 -0.709237 0.306409 -0.750130 0.388505 0.396299 0.352292 -0.756877 0.322719 -0.728511 0.355812 0.392690 -0.727190 0.325608 0.403392 -0.748968 0.400485 0.356000 -0.00000 2.21457618e+00 -1.64400406e+00 1.57425788e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6289 -4.1786 0.4001 7.0218 -38.0242 -49.6430 -47.1514 2.5611 5.8276 9.5566 6.9154 -4.7035 -2.2119 2.5611 5.8276 9.5566 9.2670 -28.7819 23.8382 26.5159 -31.1474 4.5787 28.1421 -1.9084 -26.1815 -2.4379 -640.0354 -556.4591 -378.2620 13.4919 62.9416 -1.0038 44.5945 21.1744 67.9670 -193.8568 -225.5506 -138.6207 3.3859 -10.7674 8.4121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3615648 7.842E-9 1.591E-5 0.6012829,1.2516434,-1.8529263,8.3623698,2.3224239,-3.9446372 C01 [X(H14O7)] 0.9697959 -2.0138137 1.6235549 0.000008463 -0.000031834 -0.000023390 0.000003352 0.000000278 0.000015880 -0.000006925 0.000007363 0.000007436 0.000001112 0.000000874 0.000012144 -0.000008901 0.000001580 0.000017516 0.000009125 -0.000001807 -0.000009685 0.000000712 -0.000013008 0.000012732 0.000001565 0.000000818 0.000004358 0.000020705 -0.000003642 -0.000004096 0.000001148 0.000018343 -0.000002549 -0.000007832 0.000030352 -0.000003815 -0.000006295 -0.000011233 0.000015392 -0.000051445 -0.000001731 0.000010720 0.000018503 0.000048694 0.000008711 0.000026781 -0.000002328 0.000001669 0.000013289 0.000004676 -0.000005565 0.000004131 0.000003143 -0.000023985 -0.000022598 -0.000014480 -0.000020463 -0.000019373 -0.000036198 -0.000004388 0.000016221 0.000005458 0.000008088 -0.000001738 -0.000005316 -0.000016713 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:-.0622,2.1068,.191;-.9106,1.6175,.2562;.59,1.5081,.606;.3323,1.8961,-1.5275;-2.3945,.569,.2905;-2.644,.4431,1.2145;-1.0298,-1.7422,-.3985;-.1893,-1.4866,-.8523;-1.9874,-.2829,.0238;-1.3819,-2.5056,-.8718;.5427,1.6111,-2.4482;1.2815,2.1672,-2.7242;1.3602,-.8454,-1.3727;1.6348,-.5251,-.4905;1.1207,-.0261,-1.8556;-.2361,-1.5488,2.2493;.1151,-2.3857,2.5775;-.5774,-1.748,1.3511;1.6865,.1477,1.2404;1.0821,-.4598,1.7251;2.4528,.2845,1.8102; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF23 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:-.0622,2.1068,.191;-.9106,1.6175,.2562;.59,1.5081,.606;.3323,1.8961,-1.5275;-2.3945,.569,.2905;-2.644,.4431,1.2145;-1.0298,-1.7422,-.3985;-.1893,-1.4866,-.8523;-1.9874,-.2829,.0238;-1.382,-2.5056,-.8719;.5427,1.6111,-2.4482;1.2815,2.1672,-2.7242;1.3602,-.8454,-1.3727;1.6348,-.5251,-.4905;1.1207,-.0261,-1.8556;-.2361,-1.5488,2.2493;.1151,-2.3857,2.5775;-.5774,-1.748,1.3511;1.6865,.1477,1.2404;1.0821,-.4598,1.7251;2.4528,.2845,1.8102; Optimization 7H2O-solo/ CONF23 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/CONF23/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 R23 1 1 1 2 3 4 5 5 7 7 7 7 8 11 11 13 13 14 16 16 16 19 19 2 3 4 5 19 11 6 9 8 9 10 18 13 12 15 14 15 19 17 18 20 20 21 0.9816 0.9778 1.7758 1.8173 1.8589 0.9865 0.9653 0.9811 0.9888 1.7958 0.9648 1.8071 1.7559 0.9649 1.8347 0.9779 0.9806 1.8578 0.9652 0.9813 1.7884 0.9845 0.9647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A25 A26 A27 A28 2 2 3 2 2 6 8 8 8 9 9 10 4 4 12 8 8 14 13 17 17 18 3 3 3 14 14 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 19 19 19 3 4 4 6 9 9 9 10 18 10 18 18 12 15 15 14 15 15 19 18 20 20 14 20 21 20 21 21 104.0686 101.3692 100.9477 107.7222 99.0385 104.7268 110.5581 106.8335 103.4359 124.3133 84.7474 124.3219 105.2971 91.3478 111.4339 95.7393 103.6248 103.8451 165.2317 105.1753 111.0673 96.4135 86.0262 104.92 124.4986 102.5977 128.5903 106.5221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 7 5 11 7 16 1 1 1 7 5 11 7 16 2 3 4 8 9 15 18 20 2 3 4 8 9 15 18 20 5 19 11 13 7 13 16 19 5 19 11 13 7 13 16 19 8 6 7 1 3 3 1 2 8 6 7 1 3 3 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.3071 170.3842 171.2404 172.2726 169.3099 167.0516 170.026 180.6929 172.047 182.6743 172.6417 178.9919 177.2131 183.6709 189.1592 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 3 4 4 2 2 3 3 2 2 2 4 4 4 2 2 2 6 6 6 9 9 10 10 18 18 8 8 9 9 10 10 4 4 12 12 8 15 13 13 13 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 14 14 14 16 16 16 16 16 16 5 5 5 5 11 11 11 11 19 19 19 19 19 19 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 16 16 13 13 13 13 14 14 19 19 19 19 19 19 19 19 19 6 9 6 9 12 15 12 15 14 20 21 14 20 21 8 10 18 8 10 18 14 15 14 15 14 15 17 20 17 20 17 20 8 14 8 14 19 19 3 20 21 3 14 21 3 14 21 65.8309 -42.3588 169.0718 60.8821 169.4526 -79.3964 -84.6176 26.5335 82.7161 -18.7537 -142.3291 -20.3054 -121.7753 114.6493 -22.2241 -151.624 79.781 -131.8341 98.766 -29.829 69.3883 -35.3279 -149.9657 105.3181 -17.269 -121.9852 -90.3521 21.7554 159.9875 -87.9051 31.2294 143.3369 69.0356 -28.3274 174.6259 77.263 -31.6077 73.9736 -48.9976 55.4167 178.8631 175.1968 88.2983 -49.3646 67.6916 -19.2069 -156.8698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00050 0.00075 0.00099 0.00124 0.00133 0.00234 0.00261 0.00312 0.00405 0.00476 0.00504 0.00544 0.00603 0.00689 0.00723 0.00868 0.00890 0.00958 0.00973 0.01034 0.01085 0.01120 0.01148 0.01226 0.01267 0.01299 0.01404 0.01513 0.01554 0.01607 0.01715 0.01806 0.01867 0.02050 0.02262 0.03799 0.04389 0.04909 0.05336 0.05578 0.06119 0.06381 0.40061 0.41029 0.42488 0.43544 0.44046 0.44957 0.45374 0.45995 0.47376 0.52649 0.52681 0.52706 0.52834 0.52839 Angle between quadratic step and forces= 72.16 degrees. 1 2 3 0.00229651 0.00000695 0.00000000 0.00000669 0.00000228 0.00000228 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A41 A42 A43 A44 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 1.85492 1.84771 3.35578 3.43411 3.51283 1.86417 1.82408 1.85410 1.86856 3.39354 1.82314 3.41498 3.31809 1.82345 3.46701 1.84789 1.85314 3.51072 1.82400 1.85437 3.37953 1.86043 1.82304 1.81634 1.76923 1.76187 1.88011 1.72855 1.82783 1.92960 1.86460 1.80530 2.16968 1.47912 2.16983 1.83778 1.59432 1.94489 1.67097 1.80859 1.81244 2.88384 1.83565 1.93849 1.68273 1.50144 1.83120 2.17291 1.79067 2.24432 1.85916 3.03872 3.04223 2.97376 2.98871 3.00672 2.95501 2.91560 2.96751 3.15369 3.00279 3.18827 3.01317 3.12400 3.09295 3.20566 3.30145 1.14897 -0.73930 2.95086 1.06259 2.95751 -1.38573 -1.47686 0.46310 1.44367 -0.32731 -2.48411 -0.35440 -2.12538 2.00101 -0.38788 -2.64634 1.39244 -2.30094 1.72379 -0.52061 1.21105 -0.61659 -2.61740 1.83815 -0.30140 -2.12904 -1.57694 0.37970 2.79231 -1.53423 0.54506 2.50170 1.20490 -0.49441 3.04780 1.34849 -0.55166 1.29108 -0.85517 0.96720 3.12175 3.05776 1.54110 -0.86158 1.18144 -0.33522 -2.73789 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 -0.00149 -0.00056 -0.00018 0.00009 -0.00003 0.00010 0.00012 -0.00136 -0.00003 -0.00169 -0.00171 -0.00003 0.00162 0.00017 -0.00011 -0.00332 -0.00001 0.00009 -0.00046 0.00001 -0.00003 -0.00009 0.00189 0.00146 -0.00037 -0.00070 -0.00004 -0.00133 0.00011 -0.00066 -0.00100 0.00114 0.00174 -0.00004 -0.00205 -0.00287 0.00115 0.00201 0.00005 0.00072 -0.00035 -0.00239 0.00081 -0.00231 0.00244 0.00140 0.00049 -0.00186 0.00030 -0.00019 -0.00012 0.00075 0.00043 0.00074 -0.00159 0.00071 -0.00029 -0.00066 -0.00074 -0.00018 -0.00032 -0.00035 0.00012 0.00123 0.00084 -0.00273 -0.00224 -0.00075 -0.00025 0.00447 0.00079 0.00515 0.00148 0.00176 0.00196 -0.00232 -0.00040 -0.00020 -0.00447 0.00170 0.00417 0.00142 0.00222 0.00468 0.00193 -0.00190 -0.00246 -0.00453 -0.00509 -0.00279 -0.00336 0.00396 0.00138 0.00501 0.00243 0.00416 0.00157 -0.00040 -0.00172 -0.00177 -0.00309 0.01161 0.01404 -0.01243 -0.01043 -0.01092 -0.00455 -0.00238 -0.00028 -0.00391 -0.00174 0.00036 0.00002 -0.00005 -0.00149 -0.00056 -0.00018 0.00009 -0.00003 0.00010 0.00012 -0.00136 -0.00003 -0.00169 -0.00171 -0.00003 0.00162 0.00017 -0.00011 -0.00332 -0.00001 0.00009 -0.00046 0.00001 -0.00003 -0.00009 0.00189 0.00146 -0.00037 -0.00070 -0.00004 -0.00133 0.00011 -0.00066 -0.00100 0.00114 0.00174 -0.00005 -0.00205 -0.00287 0.00114 0.00201 0.00005 0.00071 -0.00035 -0.00240 0.00080 -0.00231 0.00244 0.00140 0.00049 -0.00186 0.00029 -0.00019 -0.00012 0.00076 0.00043 0.00074 -0.00158 0.00071 -0.00029 -0.00066 -0.00074 -0.00017 -0.00032 -0.00035 0.00012 0.00123 0.00084 -0.00273 -0.00224 -0.00075 -0.00025 0.00446 0.00079 0.00515 0.00148 0.00176 0.00196 -0.00232 -0.00040 -0.00019 -0.00448 0.00170 0.00417 0.00142 0.00222 0.00468 0.00193 -0.00190 -0.00246 -0.00453 -0.00509 -0.00279 -0.00336 0.00396 0.00138 0.00502 0.00243 0.00416 0.00157 -0.00040 -0.00171 -0.00177 -0.00308 0.01161 0.01404 -0.01243 -0.01043 -0.01093 -0.00455 -0.00238 -0.00028 -0.00391 -0.00174 0.00036 1.85493 1.84766 3.35429 3.43355 3.51265 1.86426 1.82405 1.85420 1.86868 3.39218 1.82311 3.41329 3.31639 1.82342 3.46863 1.84806 1.85303 3.50739 1.82400 1.85446 3.37907 1.86044 1.82300 1.81625 1.77112 1.76333 1.87974 1.72785 1.82779 1.92827 1.86471 1.80464 2.16867 1.48026 2.17156 1.83773 1.59227 1.94201 1.67211 1.81061 1.81249 2.88454 1.83531 1.93610 1.68354 1.49913 1.83364 2.17431 1.79115 2.24247 1.85945 3.03853 3.04211 2.97452 2.98914 3.00747 2.95343 2.91631 2.96722 3.15303 3.00205 3.18810 3.01285 3.12365 3.09307 3.20689 3.30230 1.14623 -0.74154 2.95011 1.06234 2.96197 -1.38493 -1.47171 0.46457 1.44542 -0.32535 -2.48643 -0.35480 -2.12557 1.99653 -0.38618 -2.64217 1.39386 -2.29872 1.72847 -0.51868 1.20916 -0.61905 -2.62192 1.83305 -0.30419 -2.13240 -1.57298 0.38108 2.79732 -1.53180 0.54921 2.50327 1.20450 -0.49612 3.04603 1.34541 -0.54005 1.30513 -0.86760 0.95678 3.11082 3.05321 1.53872 -0.86186 1.17753 -0.33696 -2.73754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.009278 0.002301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.530327e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 391.8957931541 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) -0.0184677841 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981579 0.000000 0.977765 1.544708 0.000000 1.775800 2.191847 2.183801 0.000000 2.795416 1.817250 3.144595 3.535768 0.000000 3.237452 2.302617 3.458758 4.299741 0.965262 0.000000 4.012361 3.425014 3.767968 4.045621 2.771068 3.159537 0.000000 3.744026 3.374156 3.420914 3.488634 3.224055 3.744427 0.988799 0.000000 3.073344 2.196646 3.192167 3.540557 0.981147 1.541392 1.795785 2.334447 0.000000 4.913834 4.300539 4.709823 4.768947 3.439392 3.826222 0.964762 1.568759 2.471619 0.000000 2.752679 3.070232 3.056349 0.986475 4.148981 4.993464 4.233109 3.560753 4.012468 4.810055 0.000000 3.210541 3.740366 3.464517 1.551283 5.015517 5.821914 5.102377 4.360899 4.923416 5.688548 0.964928 0.000000 3.630980 3.725041 3.169798 2.931895 4.343331 4.938326 2.732335 1.755859 3.670578 3.244466 2.803456 3.302738 0.000000 3.204943 3.409956 2.535406 2.938409 4.247613 4.706617 2.930839 2.093481 3.666549 3.628793 3.096606 3.516081 0.977862 0.000000 3.183999 3.359783 2.948823 2.103392 4.161388 4.880459 3.113368 2.203614 3.641274 3.657712 1.834662 2.364512 0.980640 1.541691 0.000000 4.198824 3.801655 3.567534 5.143356 3.602801 3.291837 2.770929 3.102547 3.101985 3.459730 5.714711 6.391130 4.020159 3.471936 4.583622 0.000000 5.090200 4.739906 4.390274 5.935685 4.501001 4.180068 3.252948 3.558752 3.919722 3.762131 6.435510 7.085013 4.418954 3.896638 5.121683 0.965219 0.000000 4.058458 3.554796 3.538415 4.732143 3.129713 3.015018 1.807131 2.252517 2.428248 2.482448 5.193574 5.949112 3.462385 3.127391 4.016405 0.981288 1.546109 0.000000 2.827961 3.142281 1.858911 3.542892 4.211171 4.340602 3.692691 3.250996 3.893992 4.573462 4.129852 4.467691 2.814410 1.857791 3.152085 2.755380 3.267302 2.954843 0.000000 3.201614 3.231659 2.316714 4.085539 3.899077 3.867752 3.257944 3.051822 3.513909 4.123166 4.689977 5.170739 3.134030 2.284391 3.607057 1.788372 2.317524 2.133836 0.984496 0.000000 3.502601 3.937596 2.533302 4.270179 5.087896 5.133957 4.595051 4.148073 4.819652 5.448211 4.852072 5.047507 3.549810 2.572517 3.912692 3.283873 3.630907 3.677497 0.964709 1.562077 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:-1.1814,.6557,-1.6138;-.6018,1.3152,-1.1749;-.6657,-.1743,-1.5792;-2.3902,.3548,-.3482;.4779,2.4184,-.2159;1.2908,2.5456,-.7207;1.1097,.495,1.6762;.4011,-.1946,1.6711;.7263,1.8019,.5058;1.3477,.6442,2.5992;-2.9273,.144,.4519;-3.6737,-.3747,.128;-.7858,-1.4412,1.324;-.4242,-1.679,.4471;-1.5983,-.9342,1.1131;2.6949,-.4151,-.4063;3.3782,-1.0214,-.0947;2.2614,-.0769,.4065;.3823,-1.6686,-1.2265;1.2779,-1.3096,-1.031;.5089,-2.4039,-1.838; 1.3452639 0.9672858 0.8916283 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= 2.57D-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 -535.361564838487 -535.361564838 1 5.335113258385e+02 -2.049749797852e+03 5.889911068587e+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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. 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 1.38D+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= 1.12D+00 1.31D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.00D-02 1.35D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.18D-05 6.96D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.46D-08 2.31D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.72D-11 6.43D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.36D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.568 1.199 75.300 -0.645 0.804 74.579 73.020 0.940 69.569 -0.675 1.229 69.740 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2244S Mon Apr 24 16:04:31 2023 -19.13037 -19.12910 -19.12615 -19.12356 -19.12067 -19.11495 -19.11230 -1.02840 -1.01790 -1.01504 -1.01085 -1.00673 -0.99649 -0.99159 -0.54880 -0.53869 -0.53194 -0.52890 -0.52815 -0.52217 -0.51913 -0.43426 -0.42670 -0.40725 -0.40104 -0.39417 -0.38869 -0.37221 -0.33125 -0.32930 -0.32371 -0.32133 -0.31960 -0.31907 -0.31373 0.00778 0.04588 0.05081 0.05962 0.07882 0.09769 0.10833 0.10973 0.11725 0.13280 0.14946 0.15010 0.15365 0.15781 0.16180 0.17661 0.17986 0.18781 0.19516 0.20596 0.21065 0.22239 0.22617 0.23835 0.24119 0.25666 0.26334 0.26531 0.26948 0.27365 0.28001 0.28494 0.28763 0.28980 0.30510 0.33961 0.36735 0.37721 0.42374 0.42703 0.45337 0.50013 0.51435 0.51529 0.52376 0.53964 0.54906 0.55339 0.57308 0.57883 0.59556 0.61180 0.62525 0.63902 0.65758 0.68753 0.90136 0.92666 0.95547 0.96087 0.98640 0.99743 1.00905 1.02016 1.03404 1.04252 1.04773 1.05854 1.06447 1.06519 1.07174 1.07535 1.08846 1.09248 1.10674 1.10988 1.12279 1.22476 1.24639 1.25676 1.26555 1.27650 1.28379 1.31044 1.32739 1.32777 1.34102 1.36169 1.38236 1.38563 1.39588 1.41866 1.44354 1.46165 1.47718 1.49304 1.54905 1.56628 1.58348 1.59475 1.60347 1.62338 1.64264 1.66815 1.68015 1.71068 1.73762 1.76016 1.76825 1.78212 1.82085 1.83837 2.02534 2.03182 2.03671 2.05150 2.05973 2.18517 2.21993 2.28437 2.30488 2.32314 2.35439 2.38104 2.41823 2.44548 2.52606 2.54956 2.58088 2.59188 2.61699 2.67842 2.69152 2.71407 2.71750 2.72857 2.75236 2.77933 2.83164 2.85375 3.06582 3.07439 3.08442 3.09002 3.10098 3.10958 3.11731 3.13514 3.14199 3.15290 3.16909 3.17817 3.18445 3.19975 3.29128 3.30601 3.32257 3.32629 3.33407 3.36329 3.36787 3.67980 3.69517 3.70612 3.71219 3.73412 3.74267 3.76230 3.89583 3.91195 3.91506 3.92434 3.92750 3.93810 3.94903 4.99260 5.00165 5.01373 5.01575 5.02487 5.02825 5.06658 5.34773 5.37981 5.39369 5.42650 5.45326 5.47154 5.49006 5.62878 5.65340 5.66665 5.67920 5.68360 5.71184 5.75474 49.87006 49.87793 49.89580 49.91571 49.92944 49.93262 49.97272 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 -0.772687 0.404599 0.379572 0.409218 -0.709237 0.306409 -0.750130 0.388505 0.396299 0.352292 -0.756877 0.322719 -0.728511 0.355811 0.392690 -0.727190 0.325608 0.403392 -0.748968 0.400485 0.356000 -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 0.011484 -0.006530 -0.009332 -0.024940 0.019990 0.001810 0.007517 0.00000 2.21457617e+00 -1.64400399e+00 1.57425945e-01 7.85676748e+01 1.19889790e+00 7.52995374e+01 -6.44681116e-01 8.04449008e-01 7.45791283e+01 -15.9981 -11.5490 0.0003 0.0009 0.0010 10.5883 37.7590 45.5436 51.6603 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 37.5549 45.0563 51.4411 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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:-.0622,2.1068,.191;-.9106,1.6175,.2562;.59,1.5081,.606;.3323,1.8961,-1.5275;-2.3945,.569,.2905;-2.644,.4431,1.2145;-1.0298,-1.7422,-.3985;-.1893,-1.4866,-.8523;-1.9874,-.2829,.0238;-1.3819,-2.5056,-.8718;.5427,1.6111,-2.4482;1.2815,2.1672,-2.7242;1.3602,-.8454,-1.3727;1.6348,-.5251,-.4905;1.1207,-.0261,-1.8556;-.2361,-1.5488,2.2493;.1151,-2.3857,2.5775;-.5774,-1.748,1.3511;1.6865,.1477,1.2404;1.0821,-.4598,1.7251;2.4528,.2845,1.8102; 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:-.0622,2.1068,.191;-.9106,1.6175,.2562;.59,1.5081,.606;.3323,1.8961,-1.5275;-2.3945,.569,.2905;-2.644,.4431,1.2145;-1.0298,-1.7422,-.3985;-.1893,-1.4866,-.8523;-1.9874,-.2829,.0238;-1.382,-2.5056,-.8719;.5427,1.6111,-2.4482;1.2815,2.1672,-2.7242;1.3602,-.8454,-1.3727;1.6348,-.5251,-.4905;1.1207,-.0261,-1.8556;-.2361,-1.5488,2.2493;.1151,-2.3857,2.5775;-.5774,-1.748,1.3511;1.6865,.1477,1.2404;1.0821,-.4598,1.7251;2.4528,.2845,1.8102; 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/ CONF23 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 35 391.8957931541 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) -0.0184677841 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981579 0.000000 0.977765 1.544708 0.000000 1.775800 2.191847 2.183801 0.000000 2.795416 1.817250 3.144595 3.535768 0.000000 3.237452 2.302617 3.458758 4.299741 0.965262 0.000000 4.012361 3.425014 3.767968 4.045621 2.771068 3.159537 0.000000 3.744026 3.374156 3.420914 3.488634 3.224055 3.744427 0.988799 0.000000 3.073344 2.196646 3.192167 3.540557 0.981147 1.541392 1.795785 2.334447 0.000000 4.913834 4.300539 4.709823 4.768947 3.439392 3.826222 0.964762 1.568759 2.471619 0.000000 2.752679 3.070232 3.056349 0.986475 4.148981 4.993464 4.233109 3.560753 4.012468 4.810055 0.000000 3.210541 3.740366 3.464517 1.551283 5.015517 5.821914 5.102377 4.360899 4.923416 5.688548 0.964928 0.000000 3.630980 3.725041 3.169798 2.931895 4.343331 4.938326 2.732335 1.755859 3.670578 3.244466 2.803456 3.302738 0.000000 3.204943 3.409956 2.535406 2.938409 4.247613 4.706617 2.930839 2.093481 3.666549 3.628793 3.096606 3.516081 0.977862 0.000000 3.183999 3.359783 2.948823 2.103392 4.161388 4.880459 3.113368 2.203614 3.641274 3.657712 1.834662 2.364512 0.980640 1.541691 0.000000 4.198824 3.801655 3.567534 5.143356 3.602801 3.291837 2.770929 3.102547 3.101985 3.459730 5.714711 6.391130 4.020159 3.471936 4.583622 0.000000 5.090200 4.739906 4.390274 5.935685 4.501001 4.180068 3.252948 3.558752 3.919722 3.762131 6.435510 7.085013 4.418954 3.896638 5.121683 0.965219 0.000000 4.058458 3.554796 3.538415 4.732143 3.129713 3.015018 1.807131 2.252517 2.428248 2.482448 5.193574 5.949112 3.462385 3.127391 4.016405 0.981288 1.546109 0.000000 2.827961 3.142281 1.858911 3.542892 4.211171 4.340602 3.692691 3.250996 3.893992 4.573462 4.129852 4.467691 2.814410 1.857791 3.152085 2.755380 3.267302 2.954843 0.000000 3.201614 3.231659 2.316714 4.085539 3.899077 3.867752 3.257944 3.051822 3.513909 4.123166 4.689977 5.170739 3.134030 2.284391 3.607057 1.788372 2.317524 2.133836 0.984496 0.000000 3.502601 3.937596 2.533302 4.270179 5.087896 5.133957 4.595051 4.148073 4.819652 5.448211 4.852072 5.047507 3.549810 2.572517 3.912692 3.283873 3.630907 3.677497 0.964709 1.562077 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:-1.1814,.6557,-1.6138;-.6018,1.3152,-1.1749;-.6657,-.1743,-1.5792;-2.3902,.3548,-.3482;.4779,2.4184,-.2159;1.2908,2.5456,-.7207;1.1097,.495,1.6762;.4011,-.1946,1.6711;.7263,1.8019,.5058;1.3477,.6442,2.5992;-2.9273,.144,.4519;-3.6737,-.3747,.128;-.7858,-1.4412,1.324;-.4242,-1.679,.4471;-1.5983,-.9342,1.1131;2.6949,-.4151,-.4063;3.3782,-1.0214,-.0947;2.2614,-.0769,.4065;.3823,-1.6686,-1.2265;1.2779,-1.3096,-1.031;.5089,-2.4039,-1.838; 1.3452639 0.9672858 0.8916283 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= 2.57D-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 -535.361564838490 -535.361564838 1 5.335113301303e+02 -2.049749799095e+03 5.889911038108e+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. PT57.400S Mon Apr 24 16:04:39 2023 -19.13037 -19.12910 -19.12614 -19.12356 -19.12067 -19.11495 -19.11230 -1.02840 -1.01790 -1.01504 -1.01085 -1.00673 -0.99649 -0.99159 -0.54880 -0.53869 -0.53194 -0.52890 -0.52815 -0.52217 -0.51913 -0.43426 -0.42670 -0.40725 -0.40104 -0.39417 -0.38869 -0.37221 -0.33125 -0.32930 -0.32371 -0.32133 -0.31960 -0.31907 -0.31373 0.00778 0.04588 0.05081 0.05962 0.07882 0.09769 0.10833 0.10973 0.11725 0.13280 0.14946 0.15010 0.15365 0.15781 0.16180 0.17661 0.17986 0.18781 0.19516 0.20596 0.21065 0.22239 0.22617 0.23835 0.24119 0.25666 0.26334 0.26531 0.26948 0.27365 0.28001 0.28494 0.28763 0.28980 0.30510 0.33961 0.36735 0.37721 0.42374 0.42703 0.45337 0.50013 0.51435 0.51529 0.52376 0.53964 0.54906 0.55339 0.57308 0.57883 0.59556 0.61180 0.62525 0.63902 0.65758 0.68753 0.90136 0.92666 0.95547 0.96087 0.98640 0.99742 1.00905 1.02016 1.03404 1.04252 1.04773 1.05854 1.06447 1.06519 1.07174 1.07535 1.08846 1.09248 1.10674 1.10988 1.12279 1.22476 1.24639 1.25676 1.26555 1.27650 1.28379 1.31044 1.32739 1.32777 1.34102 1.36169 1.38236 1.38563 1.39588 1.41866 1.44354 1.46165 1.47718 1.49304 1.54905 1.56628 1.58348 1.59475 1.60347 1.62338 1.64264 1.66815 1.68015 1.71068 1.73762 1.76016 1.76825 1.78212 1.82085 1.83837 2.02534 2.03182 2.03671 2.05150 2.05973 2.18517 2.21993 2.28437 2.30488 2.32314 2.35439 2.38104 2.41823 2.44548 2.52606 2.54956 2.58088 2.59188 2.61699 2.67842 2.69152 2.71407 2.71750 2.72857 2.75236 2.77933 2.83164 2.85375 3.06582 3.07439 3.08442 3.09002 3.10098 3.10958 3.11731 3.13514 3.14199 3.15290 3.16909 3.17817 3.18445 3.19975 3.29128 3.30601 3.32257 3.32629 3.33407 3.36329 3.36787 3.67980 3.69517 3.70612 3.71219 3.73412 3.74267 3.76230 3.89583 3.91195 3.91506 3.92434 3.92750 3.93810 3.94903 4.99260 5.00165 5.01373 5.01575 5.02487 5.02825 5.06658 5.34773 5.37981 5.39369 5.42650 5.45326 5.47154 5.49006 5.62878 5.65340 5.66665 5.67920 5.68360 5.71184 5.75474 49.87006 49.87793 49.89580 49.91571 49.92944 49.93262 49.97272 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 -0.772687 0.404599 0.379572 0.409218 -0.709237 0.306409 -0.750130 0.388505 0.396299 0.352293 -0.756877 0.322719 -0.728511 0.355812 0.392690 -0.727190 0.325608 0.403392 -0.748968 0.400485 0.356000 0.00000 5.6289 -4.1786 0.4001 7.0218 -38.0242 -49.6430 -47.1514 2.5611 5.8276 9.5566 6.9154 -4.7035 -2.2119 2.5611 5.8276 9.5566 9.2670 -28.7819 23.8382 26.5159 -31.1474 4.5787 28.1421 -1.9084 -26.1815 -2.4379 -640.0354 -556.4590 -378.2620 13.4919 62.9416 -1.0038 44.5945 21.1744 67.9670 -193.8568 -225.5506 -138.6206 3.3859 -10.7674 8.4121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3615648 RMSD=1.177e-09 Dipole=0.9697958,-2.0138137,1.623555 Quadrupole=0.6012825,1.2516434,-1.8529259,8.36237,2.3224238,-3.9446374 PG=C01 [X(H14O7)] 0 -0.0622196477 2.1068458336 0.1910229485 0 -0.9106372921 1.6175270059 0.2562318519 0 0.589960721 1.5081388174 0.6060353891 0 0.332266444 1.8960660884 -1.5275283022 0 -2.3944939998 0.5690083472 0.2905349167 0 -2.6439987909 0.4430823769 1.2144513658 0 -1.0298274003 -1.7422102734 -0.3985028144 0 -0.1893164713 -1.4866251858 -0.8523094666 0 -1.9874378865 -0.2829243195 0.0237662408 0 -1.3819496009 -2.5055702977 -0.8718498973 0 0.5427259666 1.6111432824 -2.4482121957 0 1.2814725987 2.1671829767 -2.7241822927 0 1.3602006316 -0.8453554014 -1.3727047767 0 1.63477722 -0.5251485449 -0.4904972041 0 1.1207482087 -0.0261473257 -1.8556278803 0 -0.236120095 -1.5487707596 2.2492617768 0 0.1151275996 -2.3857484897 2.577502218 0 -0.577416159 -1.7480136876 1.3510718615 0 1.6864629096 0.1476924905 1.2403991488 0 1.0820700586 -0.459799733 1.7250580958 0 2.4528077248 0.2844546927 1.81020127 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:-.0622,2.1068,.191;-.9106,1.6175,.2562;.59,1.5081,.606;.3323,1.8961,-1.5275;-2.3945,.569,.2905;-2.644,.4431,1.2145;-1.0298,-1.7422,-.3985;-.1893,-1.4866,-.8523;-1.9874,-.2829,.0238;-1.382,-2.5056,-.8719;.5427,1.6111,-2.4482;1.2815,2.1672,-2.7242;1.3602,-.8454,-1.3727;1.6348,-.5251,-.4905;1.1207,-.0261,-1.8556;-.2361,-1.5488,2.2493;.1151,-2.3857,2.5775;-.5774,-1.748,1.3511;1.6865,.1477,1.2404;1.0821,-.4598,1.7251;2.4528,.2845,1.8102; 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/ CONF23 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 35 391.8957931541 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) -0.0184677841 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981579 0.000000 0.977765 1.544708 0.000000 1.775800 2.191847 2.183801 0.000000 2.795416 1.817250 3.144595 3.535768 0.000000 3.237452 2.302617 3.458758 4.299741 0.965262 0.000000 4.012361 3.425014 3.767968 4.045621 2.771068 3.159537 0.000000 3.744026 3.374156 3.420914 3.488634 3.224055 3.744427 0.988799 0.000000 3.073344 2.196646 3.192167 3.540557 0.981147 1.541392 1.795785 2.334447 0.000000 4.913834 4.300539 4.709823 4.768947 3.439392 3.826222 0.964762 1.568759 2.471619 0.000000 2.752679 3.070232 3.056349 0.986475 4.148981 4.993464 4.233109 3.560753 4.012468 4.810055 0.000000 3.210541 3.740366 3.464517 1.551283 5.015517 5.821914 5.102377 4.360899 4.923416 5.688548 0.964928 0.000000 3.630980 3.725041 3.169798 2.931895 4.343331 4.938326 2.732335 1.755859 3.670578 3.244466 2.803456 3.302738 0.000000 3.204943 3.409956 2.535406 2.938409 4.247613 4.706617 2.930839 2.093481 3.666549 3.628793 3.096606 3.516081 0.977862 0.000000 3.183999 3.359783 2.948823 2.103392 4.161388 4.880459 3.113368 2.203614 3.641274 3.657712 1.834662 2.364512 0.980640 1.541691 0.000000 4.198824 3.801655 3.567534 5.143356 3.602801 3.291837 2.770929 3.102547 3.101985 3.459730 5.714711 6.391130 4.020159 3.471936 4.583622 0.000000 5.090200 4.739906 4.390274 5.935685 4.501001 4.180068 3.252948 3.558752 3.919722 3.762131 6.435510 7.085013 4.418954 3.896638 5.121683 0.965219 0.000000 4.058458 3.554796 3.538415 4.732143 3.129713 3.015018 1.807131 2.252517 2.428248 2.482448 5.193574 5.949112 3.462385 3.127391 4.016405 0.981288 1.546109 0.000000 2.827961 3.142281 1.858911 3.542892 4.211171 4.340602 3.692691 3.250996 3.893992 4.573462 4.129852 4.467691 2.814410 1.857791 3.152085 2.755380 3.267302 2.954843 0.000000 3.201614 3.231659 2.316714 4.085539 3.899077 3.867752 3.257944 3.051822 3.513909 4.123166 4.689977 5.170739 3.134030 2.284391 3.607057 1.788372 2.317524 2.133836 0.984496 0.000000 3.502601 3.937596 2.533302 4.270179 5.087896 5.133957 4.595051 4.148073 4.819652 5.448211 4.852072 5.047507 3.549810 2.572517 3.912692 3.283873 3.630907 3.677497 0.964709 1.562077 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:-1.1814,.6557,-1.6138;-.6018,1.3152,-1.1749;-.6657,-.1743,-1.5792;-2.3902,.3548,-.3482;.4779,2.4184,-.2159;1.2908,2.5456,-.7207;1.1097,.495,1.6762;.4011,-.1946,1.6711;.7263,1.8019,.5058;1.3477,.6442,2.5992;-2.9273,.144,.4519;-3.6737,-.3747,.128;-.7858,-1.4412,1.324;-.4242,-1.679,.4471;-1.5983,-.9342,1.1131;2.6949,-.4151,-.4063;3.3782,-1.0214,-.0947;2.2614,-.0769,.4065;.3823,-1.6686,-1.2265;1.2779,-1.3096,-1.031;.5089,-2.4039,-1.838; 1.3452639 0.9672858 0.8916283 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= 2.57D-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 -535.361564838490 -535.361564838 1 5.335113301303e+02 -2.049749799095e+03 5.889911038108e+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 7.8600 157.74 0.0555 0.000 35 36 0.68610 -535.072714894 2 Singlet-A 7.9809 155.35 0.0047 0.000 31 36 -0.11430 32 36 -0.22705 33 36 -0.44462 34 36 0.45643 3 Singlet-A 8.0041 154.90 0.0906 0.000 31 36 -0.10020 32 36 0.52816 33 36 0.13985 34 36 0.39126 4 Singlet-A 8.0164 154.66 0.0197 0.000 31 36 0.45080 32 36 -0.22792 33 36 0.31708 34 36 0.32500 5 Singlet-A 8.0710 153.62 0.0826 0.000 31 36 0.48346 32 36 0.26420 33 36 -0.34988 33 37 -0.17531 34 36 -0.10536 6 Singlet-A 8.1962 151.27 0.0594 0.000 29 36 -0.17176 30 36 0.65375 7 Singlet-A 8.2578 150.14 0.1566 0.000 29 36 0.65146 30 36 0.16336 30 38 -0.11196 8 Singlet-A 8.8729 139.73 0.0407 0.000 32 37 -0.12717 33 36 -0.15851 33 37 0.38944 33 40 0.12132 35 36 -0.10470 35 37 0.47643 9 Singlet-A 9.0012 137.74 0.0289 0.000 32 37 0.13545 33 36 0.11682 33 37 -0.42839 34 37 -0.11263 35 37 0.48600 10 Singlet-A 9.1063 136.15 0.0004 0.000 34 37 0.55659 35 38 -0.37079 11 Singlet-A 9.1253 135.87 0.0193 0.000 32 37 0.16233 33 38 -0.19916 34 37 0.33446 35 38 0.48998 12 Singlet-A 9.1341 135.74 0.0245 0.000 28 36 -0.12276 31 38 0.10354 32 36 0.14809 32 37 0.38942 32 38 -0.31941 32 39 -0.25592 33 37 0.20153 34 37 -0.17890 35 38 -0.12263 13 Singlet-A 9.1835 135.01 0.0112 0.000 30 38 0.13156 31 36 0.14940 31 37 0.38849 31 38 0.34145 31 40 -0.13860 32 38 0.11825 33 38 0.18285 34 38 -0.11894 35 38 0.20825 14 Singlet-A 9.2179 134.50 0.0184 0.000 29 38 -0.18749 30 36 -0.14014 30 38 -0.23436 31 37 0.39022 31 38 -0.23030 31 40 -0.14618 33 38 -0.18601 34 38 0.18954 35 38 -0.15820 15 Singlet-A 9.2584 133.92 0.0077 0.000 28 36 0.11769 31 38 0.23602 34 38 0.58037 34 39 -0.14644 35 39 0.13957 16 Singlet-A 9.3105 133.17 0.0356 0.000 31 37 -0.15016 31 38 -0.10855 32 37 0.46850 32 38 0.32662 32 39 0.25569 33 37 0.13060 17 Singlet-A 9.3343 132.83 0.0256 0.000 29 36 0.12143 29 37 0.17243 29 39 0.17438 30 37 -0.15512 30 38 0.42147 30 39 -0.18341 31 38 -0.11031 33 38 -0.10608 35 39 0.30448 18 Singlet-A 9.3651 132.39 0.0416 0.000 28 36 -0.31385 29 38 0.11983 30 37 0.16656 30 38 -0.12680 30 39 0.11655 32 37 -0.11556 34 38 -0.13902 35 39 0.48240 19 Singlet-A 9.4058 131.82 0.0125 0.000 29 37 0.22625 29 38 0.21546 30 37 0.43872 30 38 0.14849 31 37 0.22404 31 38 -0.20787 33 38 0.13962 35 39 -0.14663 20 Singlet-A 9.4280 131.51 0.0170 0.000 28 36 0.39920 29 38 -0.12007 30 37 0.31349 31 38 0.15010 32 38 0.13239 32 39 -0.12553 33 38 -0.22519 34 38 -0.20411 35 39 0.15818 PT2261.800S Mon Apr 24 16:09:23 2023 -19.13037 -19.12910 -19.12614 -19.12356 -19.12067 -19.11495 -19.11230 -1.02840 -1.01790 -1.01504 -1.01085 -1.00673 -0.99649 -0.99159 -0.54880 -0.53869 -0.53194 -0.52890 -0.52815 -0.52217 -0.51913 -0.43426 -0.42670 -0.40725 -0.40104 -0.39417 -0.38869 -0.37221 -0.33125 -0.32930 -0.32371 -0.32133 -0.31960 -0.31907 -0.31373 0.00778 0.04588 0.05081 0.05962 0.07882 0.09769 0.10833 0.10973 0.11725 0.13280 0.14946 0.15010 0.15365 0.15781 0.16180 0.17661 0.17986 0.18781 0.19516 0.20596 0.21065 0.22239 0.22617 0.23835 0.24119 0.25666 0.26334 0.26531 0.26948 0.27365 0.28001 0.28494 0.28763 0.28980 0.30510 0.33961 0.36735 0.37721 0.42374 0.42703 0.45337 0.50013 0.51435 0.51529 0.52376 0.53964 0.54906 0.55339 0.57308 0.57883 0.59556 0.61180 0.62525 0.63902 0.65758 0.68753 0.90136 0.92666 0.95547 0.96087 0.98640 0.99742 1.00905 1.02016 1.03404 1.04252 1.04773 1.05854 1.06447 1.06519 1.07174 1.07535 1.08846 1.09248 1.10674 1.10988 1.12279 1.22476 1.24639 1.25676 1.26555 1.27650 1.28379 1.31044 1.32739 1.32777 1.34102 1.36169 1.38236 1.38563 1.39588 1.41866 1.44354 1.46165 1.47718 1.49304 1.54905 1.56628 1.58348 1.59475 1.60347 1.62338 1.64264 1.66815 1.68015 1.71068 1.73762 1.76016 1.76825 1.78212 1.82085 1.83837 2.02534 2.03182 2.03671 2.05150 2.05973 2.18517 2.21993 2.28437 2.30488 2.32314 2.35439 2.38104 2.41823 2.44548 2.52606 2.54956 2.58088 2.59188 2.61699 2.67842 2.69152 2.71407 2.71750 2.72857 2.75236 2.77933 2.83164 2.85375 3.06582 3.07439 3.08442 3.09002 3.10098 3.10958 3.11731 3.13514 3.14199 3.15290 3.16909 3.17817 3.18445 3.19975 3.29128 3.30601 3.32257 3.32629 3.33407 3.36329 3.36787 3.67980 3.69517 3.70612 3.71219 3.73412 3.74267 3.76230 3.89583 3.91195 3.91506 3.92434 3.92750 3.93810 3.94903 4.99260 5.00165 5.01373 5.01575 5.02487 5.02825 5.06658 5.34773 5.37981 5.39369 5.42650 5.45326 5.47154 5.49006 5.62878 5.65340 5.66665 5.67920 5.68360 5.71184 5.75474 49.87006 49.87793 49.89580 49.91571 49.92944 49.93262 49.97272 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 -0.772687 0.404599 0.379572 0.409218 -0.709237 0.306409 -0.750130 0.388505 0.396299 0.352293 -0.756877 0.322719 -0.728511 0.355812 0.392690 -0.727190 0.325608 0.403392 -0.748968 0.400485 0.356000 0.00000 5.6289 -4.1786 0.4001 7.0218 -38.0242 -49.6430 -47.1514 2.5611 5.8276 9.5566 6.9154 -4.7035 -2.2119 2.5611 5.8276 9.5566 9.2670 -28.7819 23.8382 26.5159 -31.1474 4.5787 28.1421 -1.9084 -26.1815 -2.4379 -640.0354 -556.4590 -378.2620 13.4919 62.9416 -1.0038 44.5945 21.1744 67.9670 -193.8568 -225.5506 -138.6206 3.3859 -10.7674 8.4121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3615648 RMSD=1.177e-09 PG=C01 [X(H14O7)] 0 -0.0622196477 2.1068458336 0.1910229485 0 -0.9106372921 1.6175270059 0.2562318519 0 0.589960721 1.5081388174 0.6060353891 0 0.332266444 1.8960660884 -1.5275283022 0 -2.3944939998 0.5690083472 0.2905349167 0 -2.6439987909 0.4430823769 1.2144513658 0 -1.0298274003 -1.7422102734 -0.3985028144 0 -0.1893164713 -1.4866251858 -0.8523094666 0 -1.9874378865 -0.2829243195 0.0237662408 0 -1.3819496009 -2.5055702977 -0.8718498973 0 0.5427259666 1.6111432824 -2.4482121957 0 1.2814725987 2.1671829767 -2.7241822927 0 1.3602006316 -0.8453554014 -1.3727047767 0 1.63477722 -0.5251485449 -0.4904972041 0 1.1207482087 -0.0261473257 -1.8556278803 0 -0.236120095 -1.5487707596 2.2492617768 0 0.1151275996 -2.3857484897 2.577502218 0 -0.577416159 -1.7480136876 1.3510718615 0 1.6864629096 0.1476924905 1.2403991488 0 1.0820700586 -0.459799733 1.7250580958 0 2.4528077248 0.2844546927 1.81020127 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:-.0622,2.1068,.191;-.9106,1.6175,.2562;.59,1.5081,.606;.3323,1.8961,-1.5275;-2.3945,.569,.2905;-2.644,.4431,1.2145;-1.0298,-1.7422,-.3985;-.1893,-1.4866,-.8523;-1.9874,-.2829,.0238;-1.382,-2.5056,-.8719;.5427,1.6111,-2.4482;1.2815,2.1672,-2.7242;1.3602,-.8454,-1.3727;1.6348,-.5251,-.4905;1.1207,-.0261,-1.8556;-.2361,-1.5488,2.2493;.1151,-2.3857,2.5775;-.5774,-1.748,1.3511;1.6865,.1477,1.2404;1.0821,-.4598,1.7251;2.4528,.2845,1.8102; 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/ CONF23 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 35 391.8957931541 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) -0.0184677841 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981579 0.000000 0.977765 1.544708 0.000000 1.775800 2.191847 2.183801 0.000000 2.795416 1.817250 3.144595 3.535768 0.000000 3.237452 2.302617 3.458758 4.299741 0.965262 0.000000 4.012361 3.425014 3.767968 4.045621 2.771068 3.159537 0.000000 3.744026 3.374156 3.420914 3.488634 3.224055 3.744427 0.988799 0.000000 3.073344 2.196646 3.192167 3.540557 0.981147 1.541392 1.795785 2.334447 0.000000 4.913834 4.300539 4.709823 4.768947 3.439392 3.826222 0.964762 1.568759 2.471619 0.000000 2.752679 3.070232 3.056349 0.986475 4.148981 4.993464 4.233109 3.560753 4.012468 4.810055 0.000000 3.210541 3.740366 3.464517 1.551283 5.015517 5.821914 5.102377 4.360899 4.923416 5.688548 0.964928 0.000000 3.630980 3.725041 3.169798 2.931895 4.343331 4.938326 2.732335 1.755859 3.670578 3.244466 2.803456 3.302738 0.000000 3.204943 3.409956 2.535406 2.938409 4.247613 4.706617 2.930839 2.093481 3.666549 3.628793 3.096606 3.516081 0.977862 0.000000 3.183999 3.359783 2.948823 2.103392 4.161388 4.880459 3.113368 2.203614 3.641274 3.657712 1.834662 2.364512 0.980640 1.541691 0.000000 4.198824 3.801655 3.567534 5.143356 3.602801 3.291837 2.770929 3.102547 3.101985 3.459730 5.714711 6.391130 4.020159 3.471936 4.583622 0.000000 5.090200 4.739906 4.390274 5.935685 4.501001 4.180068 3.252948 3.558752 3.919722 3.762131 6.435510 7.085013 4.418954 3.896638 5.121683 0.965219 0.000000 4.058458 3.554796 3.538415 4.732143 3.129713 3.015018 1.807131 2.252517 2.428248 2.482448 5.193574 5.949112 3.462385 3.127391 4.016405 0.981288 1.546109 0.000000 2.827961 3.142281 1.858911 3.542892 4.211171 4.340602 3.692691 3.250996 3.893992 4.573462 4.129852 4.467691 2.814410 1.857791 3.152085 2.755380 3.267302 2.954843 0.000000 3.201614 3.231659 2.316714 4.085539 3.899077 3.867752 3.257944 3.051822 3.513909 4.123166 4.689977 5.170739 3.134030 2.284391 3.607057 1.788372 2.317524 2.133836 0.984496 0.000000 3.502601 3.937596 2.533302 4.270179 5.087896 5.133957 4.595051 4.148073 4.819652 5.448211 4.852072 5.047507 3.549810 2.572517 3.912692 3.283873 3.630907 3.677497 0.964709 1.562077 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:-1.1814,.6557,-1.6138;-.6018,1.3152,-1.1749;-.6657,-.1743,-1.5792;-2.3902,.3548,-.3482;.4779,2.4184,-.2159;1.2908,2.5456,-.7207;1.1097,.495,1.6762;.4011,-.1946,1.6711;.7263,1.8019,.5058;1.3477,.6442,2.5992;-2.9273,.144,.4519;-3.6737,-.3747,.128;-.7858,-1.4412,1.324;-.4242,-1.679,.4471;-1.5983,-.9342,1.1131;2.6949,-.4151,-.4063;3.3782,-1.0214,-.0947;2.2614,-.0769,.4065;.3823,-1.6686,-1.2265;1.2779,-1.3096,-1.031;.5089,-2.4039,-1.838; 1.3452639 0.9672858 0.8916283 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= 1.60D-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 -535.367079137979 -535.380478700934 -0.013399562955 -535.380539518078 -0.000060817144 -535.380550863379 -0.000011345301 -535.380557237965 -0.000006374586 -535.380557283545 -0.000000045580 -535.380557297355 -0.000000013811 -535.380557297580 -0.000000000224 -535.380557298 8 5.334629643237e+02 -2.049877611948e+03 5.891482900109e+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. PT627.300S Mon Apr 24 16:10:42 2023 -19.13006 -19.12882 -19.12595 -19.12342 -19.12040 -19.11481 -19.11216 -1.02745 -1.01702 -1.01391 -1.00977 -1.00564 -0.99541 -0.99046 -0.54774 -0.53764 -0.53081 -0.52769 -0.52703 -0.52112 -0.51802 -0.43429 -0.42671 -0.40749 -0.40126 -0.39443 -0.38877 -0.37245 -0.33150 -0.32958 -0.32397 -0.32162 -0.31979 -0.31931 -0.31392 0.00666 0.04426 0.04883 0.05799 0.07687 0.09628 0.10723 0.10871 0.11642 0.13182 0.14820 0.14892 0.15229 0.15610 0.15989 0.17551 0.17747 0.18483 0.19236 0.20253 0.20751 0.21973 0.22241 0.23417 0.23533 0.25197 0.26057 0.26176 0.26735 0.27117 0.27553 0.28247 0.28338 0.28653 0.29739 0.32980 0.35043 0.35847 0.39440 0.41348 0.43904 0.47264 0.48805 0.49168 0.49997 0.51107 0.51492 0.52522 0.52857 0.54204 0.54837 0.55718 0.56902 0.57910 0.59909 0.61683 0.62918 0.64098 0.64136 0.67172 0.68075 0.68671 0.69694 0.70900 0.72390 0.73606 0.74667 0.74924 0.76314 0.78483 0.79657 0.81530 0.83687 0.84723 0.85530 0.86040 0.87116 0.87648 0.89539 0.90272 0.91536 0.91652 0.92905 0.93676 0.94304 0.95743 0.96395 0.97245 0.98774 1.00551 1.01374 1.01586 1.02541 1.03559 1.05371 1.06075 1.06272 1.07175 1.07548 1.08215 1.08931 1.10615 1.11143 1.11887 1.13639 1.15446 1.15717 1.17948 1.18841 1.19485 1.20216 1.22625 1.24201 1.24733 1.26109 1.28006 1.29526 1.31309 1.32969 1.34185 1.34913 1.36467 1.37724 1.39650 1.40150 1.43544 1.43933 1.46190 1.46392 1.47415 1.52424 1.53398 1.54340 1.56120 1.57283 1.57791 1.59134 1.60045 1.62299 1.63098 1.66405 1.68743 1.74350 1.75951 1.78102 1.82667 1.84376 1.87221 1.92810 1.95417 2.03459 2.06055 2.07728 2.11208 2.18547 2.19968 2.24548 2.25044 2.30037 2.31746 2.35693 2.68849 2.71031 2.72191 2.73792 2.74109 2.75881 2.76880 2.78034 2.81584 2.85122 2.86242 2.88394 2.97485 3.02086 3.09998 3.11338 3.13454 3.15377 3.17797 3.18815 3.20751 3.22224 3.25585 3.26580 3.28718 3.30252 3.31180 3.31413 3.33016 3.34597 3.36642 3.38902 3.39460 3.41185 3.42946 3.44377 3.46059 3.46815 3.47004 3.48161 3.48678 3.50109 3.51426 3.53803 3.55342 3.56262 3.57024 3.61563 3.63815 3.77992 3.81350 3.82175 3.85239 3.86039 3.92177 3.97864 4.01476 4.01804 4.02735 4.03373 4.04678 4.13494 4.14198 4.15033 4.16557 4.18601 4.19762 4.21478 4.24972 4.27705 4.30702 4.31238 4.34261 4.34679 4.36857 4.39826 4.43597 4.63055 4.63920 4.64471 4.64751 4.66143 4.72845 4.77710 4.81424 4.85526 4.85567 4.87798 4.89283 4.90001 4.91039 5.01925 5.02601 5.02910 5.03403 5.05125 5.14167 5.15211 5.15603 5.17669 5.19198 5.20143 5.20521 5.24706 5.26282 5.28371 5.28866 5.29492 5.30148 5.31199 5.31982 5.33174 5.34454 5.36154 5.37408 5.38066 5.38526 5.40121 5.40553 5.42766 5.44803 5.45714 5.46465 5.47759 5.52641 5.54459 5.56396 5.58113 5.58684 5.59282 5.59798 5.61204 5.61665 5.63714 5.66026 5.66846 5.71517 5.72843 5.74130 5.77408 5.78612 5.80316 5.82686 5.85439 5.87257 5.92154 5.93773 6.92390 6.93973 6.95859 6.97048 6.98195 6.99685 7.00658 7.01567 7.04327 7.05335 7.07343 7.09358 7.10275 7.16005 14.35444 14.35832 14.36798 14.37036 14.37782 14.38050 14.39090 14.39384 14.39805 14.40128 14.41285 14.41626 14.43621 14.44185 14.45693 14.46754 14.47038 14.48287 14.48890 14.49591 14.50375 14.67096 14.67478 14.67976 14.68347 14.68607 14.69707 14.70768 15.05881 15.06596 15.06877 15.07179 15.07831 15.08319 15.08667 50.00516 50.00906 50.02033 50.03462 50.04690 50.07708 50.08146 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 -0.840838 0.442625 0.397453 0.486427 -0.735195 0.285110 -0.746984 0.450837 0.436688 0.309579 -0.798549 0.292553 -0.807871 0.384898 0.420737 -0.770970 0.294385 0.462968 -0.714063 0.437588 0.312622 -0.00000 5.4258 -3.9882 0.4241 6.7472 -37.9329 -49.0389 -46.4956 2.3759 5.4631 9.2760 6.5562 -4.5498 -2.0065 2.3759 5.4631 9.2760 8.8904 -27.5018 23.6525 25.4411 -30.1679 4.4268 27.0501 -2.0263 -25.6696 -2.3294 -640.4010 -549.5398 -374.5462 12.4833 57.9818 -2.0483 42.9194 21.4276 65.9725 -194.0731 -222.3925 -136.8177 3.3710 -10.8231 8.3924 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3805573 RMSD=8.248e-09 Dipole=0.9175046,-1.9472919,1.5533781 Quadrupole=0.5370369,1.1207614,-1.6577983,8.0214334,2.3341975,-3.735568 PG=C01 [X(H14O7)] 0 -0.0622196477 2.1068458336 0.1910229485 0 -0.9106372921 1.6175270059 0.2562318519 0 0.589960721 1.5081388174 0.6060353891 0 0.332266444 1.8960660884 -1.5275283022 0 -2.3944939998 0.5690083472 0.2905349167 0 -2.6439987909 0.4430823769 1.2144513658 0 -1.0298274003 -1.7422102734 -0.3985028144 0 -0.1893164713 -1.4866251858 -0.8523094666 0 -1.9874378865 -0.2829243195 0.0237662408 0 -1.3819496009 -2.5055702977 -0.8718498973 0 0.5427259666 1.6111432824 -2.4482121957 0 1.2814725987 2.1671829767 -2.7241822927 0 1.3602006316 -0.8453554014 -1.3727047767 0 1.63477722 -0.5251485449 -0.4904972041 0 1.1207482087 -0.0261473257 -1.8556278803 0 -0.236120095 -1.5487707596 2.2492617768 0 0.1151275996 -2.3857484897 2.577502218 0 -0.577416159 -1.7480136876 1.3510718615 0 1.6864629096 0.1476924905 1.2403991488 0 1.0820700586 -0.459799733 1.7250580958 0 2.4528077248 0.2844546927 1.81020127