Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF158 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2161,-1.4329,.9922;1.1788,-1.8594,.1028;1.7084,-2.0388,1.5546;-2.8103,-2.5087,.1929;-.3808,-.8219,1.5954;.2696,-1.9704,-1.784;1.5279,2.7376,1.644;1.9152,2.1014,.9998;-.9771,2.1471,.8209;-.1081,2.449,1.1765;1.5984,2.2913,2.4937;-1.598,2.8611,.9952;-1.2396,-.4379,1.8578;-1.1974,.4881,1.5515;-2.8507,-1.5608,.0307;-2.2963,-1.1597,.7459;1.1497,-2.3401,-1.5464;1.7736,-1.6981,-1.902;.0188,1.3788,-1.6947;-.4275,1.7197,-.8985;-.4077,.5175,-1.8559;-1.2138,-1.1342,-2.0242;-1.6829,-1.3341,-2.8405;-1.8571,-1.3053,-1.2887;2.3274,.8886,-.2059;1.5748,1.0362,-.8163;2.0696,.0887,.2854; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211512/Gau-40555.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211512/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-solo CONF158 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 -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 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 6 6 7 7 7 8 9 9 9 9 13 13 15 15 17 19 19 19 21 22 22 25 25 2 3 5 27 17 15 13 17 22 8 10 11 25 10 12 14 20 14 16 16 24 18 20 21 26 22 23 24 26 27 0.987 0.9622 1.8131 1.8824 1.7181 0.9625 0.9767 0.9837 1.7197 0.9847 1.7258 0.9625 1.7591 0.9863 0.9621 1.8262 1.855 0.9762 1.6952 0.9898 1.6713 0.9632 0.9744 0.9745 1.8193 1.8456 0.9624 0.992 0.9802 0.9735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 5 8 8 10 10 10 10 12 12 14 5 5 14 4 4 16 2 2 6 20 20 21 6 6 6 21 21 23 8 8 26 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 5 27 5 27 27 10 11 11 12 14 20 14 20 20 14 16 16 16 24 24 6 18 18 21 26 26 21 23 24 23 24 24 26 27 27 105.8987 114.341 91.6042 117.9301 119.7708 104.5862 95.0259 104.4241 103.3578 106.0298 103.8895 98.26 121.5887 122.0179 101.3778 104.5144 101.8015 103.005 104.7076 104.992 100.1096 98.1593 99.0273 103.8789 104.119 93.6189 106.7231 92.6142 115.9723 111.837 118.432 111.7103 106.0789 98.2306 99.1197 103.5697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 17 7 7 9 13 9 19 15 19 1 1 1 17 7 7 9 13 9 19 15 19 1 2 5 6 8 10 14 16 20 21 24 26 27 2 5 6 8 10 14 16 20 21 24 26 27 17 13 22 25 9 13 15 19 22 22 25 25 17 13 22 25 9 13 15 19 22 22 25 25 4 4 5 5 1 6 6 1 1 1 2 9 4 4 5 5 1 6 6 1 1 1 2 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.6541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1549 172.8359 172.6119 170.9898 173.3126 175.0639 167.8771 176.4224 175.914 178.9658 171.7445 170.9249 185.1852 174.8348 173.6749 184.856 177.7665 182.2094 185.1215 177.5732 181.2996 189.9027 190.2842 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 3 3 27 27 3 3 5 5 27 27 2 2 3 3 5 5 8 8 8 11 11 11 10 10 11 11 10 10 12 12 20 20 10 10 12 12 14 14 5 5 14 14 4 4 4 16 16 16 2 2 2 18 18 18 20 20 20 26 26 26 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 17 17 17 17 17 17 25 25 25 25 25 25 9 9 9 9 9 9 25 25 25 25 13 13 13 13 13 13 19 19 19 19 19 19 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 14 16 14 16 14 16 6 18 6 18 6 18 8 26 8 26 8 26 12 14 20 12 14 20 26 27 26 27 5 16 5 16 5 16 21 26 21 26 21 26 4 24 4 24 6 21 23 6 21 23 21 23 24 21 23 24 6 23 24 6 23 24 8 27 8 27 -93.0251 12.9456 140.6404 -113.3889 4.6509 110.6216 148.5143 -106.623 13.0286 117.8912 -91.145 13.7177 157.5916 58.2642 -93.5799 167.0926 42.8239 -56.5035 -155.7249 73.2852 -28.9758 99.072 -31.9179 -134.1789 29.1157 -75.4269 132.6629 28.1203 -51.188 -155.7836 -171.3404 84.064 49.6379 -54.9577 135.7872 29.6383 -109.7401 144.111 30.8035 -75.3454 63.1144 -44.5806 170.5658 62.8708 -46.0353 -146.7074 82.1009 61.8333 -38.8389 -170.0305 69.7551 -167.2201 -43.6325 -30.2129 92.8119 -143.6006 -116.9382 121.1793 -2.5787 -19.7863 -141.6688 94.5732 -24.4866 75.4096 -129.3597 -29.4635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 605.5717123443 27 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= 306 RedAO= T EigKep= 2.21D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 43 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00158 0.00180 0.00206 0.00309 0.00390 0.00456 0.00479 0.00521 0.00562 0.00649 0.00654 0.00853 0.00929 0.01061 0.01155 0.01314 0.01404 0.01672 0.01783 0.02299 0.03139 0.03441 0.03494 0.03775 0.04151 0.04169 0.04469 0.04492 0.04636 0.04916 0.05088 0.05157 0.05270 0.05393 0.05459 0.05592 0.05753 0.05828 0.06161 0.06260 0.06393 0.06446 0.06519 0.06675 0.06770 0.07016 0.07090 0.07380 0.07459 0.07616 0.07835 0.07986 0.08500 0.08827 0.09216 0.09948 0.43134 0.43281 0.46443 0.46932 0.47568 0.48548 0.49158 0.49413 0.49563 0.50100 0.51519 0.53538 0.54920 0.54983 0.55022 0.55043 0.55159 0.64118 -4.66130513e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1.86644 1.82378 3.43222 3.44946 3.30101 1.82401 1.85168 1.85925 3.35829 1.86648 3.34542 1.82378 3.33789 1.86330 1.82334 3.42819 3.51466 1.85107 3.27784 1.87030 3.27341 1.82383 1.84612 1.85058 3.43170 3.44579 1.82406 1.86972 1.85756 1.85046 1.85425 1.90690 1.79548 2.07088 2.10990 1.70370 1.65620 1.83622 1.91811 1.85918 1.82396 1.77160 2.13018 2.21606 1.60517 1.83799 1.83163 1.83511 1.83515 1.91726 1.74038 1.77839 1.89826 1.83931 1.84260 1.64829 1.83738 1.87831 2.04790 1.78719 2.03180 1.83704 1.85304 1.71398 1.79832 1.81143 3.08346 3.09298 2.97079 3.07090 2.94821 3.07694 3.09287 2.97504 3.08634 2.99545 3.12110 3.01961 3.01384 3.17805 3.18917 2.98536 3.26253 3.12648 3.20740 3.32321 3.18158 3.19848 3.29512 3.25599 -1.88693 0.03127 2.27378 -2.09120 -0.03230 1.88590 2.94614 -1.41897 0.67061 2.58868 -1.09068 0.82739 2.77439 1.02305 -1.43142 3.10042 0.83870 -0.91265 -2.87879 1.08847 -0.53181 1.54699 -0.76894 -2.38921 0.52241 -1.31771 2.45656 0.61643 -0.79651 -2.70845 -2.91306 1.45817 0.98492 -0.92703 2.35448 0.53013 -1.84894 2.60989 0.52586 -1.29849 1.23205 -0.74720 -3.12934 1.17459 -0.73382 -2.66045 1.44468 1.16675 -0.75988 -2.93793 0.73507 3.10262 -1.17013 -1.23466 1.13289 -3.13986 -1.83399 2.11874 0.05710 -0.11300 -2.44345 1.77810 -0.48647 1.33125 -2.34752 -0.52981 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00029 -0.00002 -0.00000 0.00000 -0.00001 0.00012 -0.00003 -0.00002 0.00000 0.00024 -0.00000 0.00000 0.00014 -0.00003 -0.00001 0.00002 -0.00001 -0.00015 -0.00000 0.00001 -0.00002 -0.00003 0.00022 -0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00012 -0.00017 -0.00015 -0.00002 0.00028 0.00018 -0.00001 0.00007 -0.00001 0.00000 -0.00005 0.00038 -0.00046 0.00015 -0.00001 -0.00009 0.00010 -0.00001 0.00019 0.00013 0.00006 -0.00000 -0.00001 -0.00001 -0.00001 0.00017 -0.00012 0.00002 -0.00001 0.00002 0.00010 0.00001 0.00007 -0.00012 -0.00002 0.00006 -0.00002 -0.00011 -0.00017 0.00002 -0.00018 -0.00005 0.00008 -0.00011 0.00004 -0.00002 -0.00017 0.00001 0.00011 -0.00010 -0.00011 0.00002 -0.00004 -0.00001 -0.00014 0.00004 0.00000 0.00006 0.00004 0.00003 0.00008 0.00009 0.00013 -0.00003 0.00001 -0.00026 -0.00024 -0.00013 -0.00011 -0.00042 -0.00040 0.00013 0.00012 -0.00005 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0.00004 0.00006 -0.00013 -0.00009 -0.00005 -0.00010 0.00013 -0.00016 0.00005 0.00004 -0.00007 -0.00005 0.00002 -0.00014 -0.00006 -0.00007 -0.00001 0.00002 -0.00020 0.00023 -0.00007 0.00012 -0.00012 -0.00046 -0.00047 -0.00036 -0.00036 -0.00014 -0.00014 0.00026 0.00017 0.00051 0.00042 0.00031 0.00022 0.00025 0.00014 0.00043 0.00033 0.00013 0.00002 0.00047 0.00023 0.00016 0.00039 0.00015 0.00008 -0.00016 -0.00016 -0.00014 -0.00014 -0.00002 0.00009 -0.00018 -0.00007 -0.00007 0.00003 -0.00012 0.00001 -0.00028 -0.00015 -0.00010 0.00003 0.00014 0.00007 0.00010 0.00003 0.00028 -0.00029 -0.00002 0.00033 -0.00023 0.00003 -0.00057 -0.00023 -0.00048 -0.00062 -0.00028 -0.00053 0.00058 0.00026 0.00042 0.00043 0.00011 0.00027 0.00010 0.00000 0.00015 0.00005 0.00001 0.00000 0.00008 0.00019 -0.00005 0.00000 -0.00000 -0.00001 0.00018 -0.00005 -0.00004 -0.00000 0.00038 0.00000 0.00000 0.00009 -0.00011 -0.00001 -0.00001 -0.00001 -0.00029 0.00000 0.00002 -0.00001 0.00001 0.00021 -0.00000 0.00002 0.00000 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-0.00033 0.00051 0.00027 0.00032 0.00038 0.00014 0.00019 0.00021 -0.00001 0.00025 0.00002 1.86645 1.82378 3.43230 3.44965 3.30096 1.82401 1.85167 1.85924 3.35847 1.86644 3.34538 1.82378 3.33827 1.86330 1.82334 3.42827 3.51454 1.85106 3.27782 1.87029 3.27312 1.82383 1.84614 1.85057 3.43171 3.44600 1.82406 1.86975 1.85757 1.85045 1.85421 1.90706 1.79557 2.07052 2.10974 1.70410 1.65651 1.83624 1.91818 1.85919 1.82392 1.77148 2.13078 2.21535 1.60541 1.83797 1.83145 1.83524 1.83516 1.91752 1.74055 1.77825 1.89840 1.83927 1.84260 1.64821 1.83740 1.87882 2.04785 1.78688 2.03167 1.83699 1.85303 1.71417 1.79809 1.81141 3.08335 3.09300 2.97074 3.07060 2.94813 3.07671 3.09272 2.97525 3.08607 2.99553 3.12112 3.01937 3.01380 3.17817 3.18894 2.98519 3.26247 3.12642 3.20742 3.32286 3.18186 3.19841 3.29530 3.25591 -1.88736 0.03088 2.27351 -2.09143 -0.03247 1.88578 2.94614 -1.41905 0.67099 2.58899 -1.09079 0.82721 2.77476 1.02331 -1.43104 3.10069 0.83880 -0.91265 -2.87757 1.08896 -0.53153 1.54806 -0.76859 -2.38909 0.52218 -1.31792 2.45643 0.61634 -0.79656 -2.70829 -2.91356 1.45790 0.98478 -0.92695 2.35449 0.53005 -1.84944 2.60931 0.52587 -1.29857 1.23233 -0.74723 -3.12912 1.17450 -0.73357 -2.66066 1.44466 1.16716 -0.75994 -2.93780 0.73474 3.10254 -1.17043 -1.23502 1.13278 -3.14019 -1.83348 2.11901 0.05742 -0.11261 -2.44331 1.77829 -0.48626 1.33123 -2.34727 -0.52979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001120 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.330556e-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 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 6 6 7 7 7 8 9 9 9 9 13 13 15 15 17 19 19 19 21 22 22 25 25 2 3 5 27 17 15 13 17 22 8 10 11 25 10 12 14 20 14 16 16 24 18 20 21 26 22 23 24 26 27 0.9877 0.9651 1.8163 1.8254 1.7468 0.9652 0.9799 0.9839 1.7771 0.9877 1.7703 0.9651 1.7663 0.986 0.9649 1.8141 1.8599 0.9795 1.7346 0.9897 1.7322 0.9651 0.9769 0.9793 1.816 1.8234 0.9653 0.9894 0.983 0.9792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 5 8 8 10 10 10 10 12 12 14 5 5 14 4 4 16 2 2 6 20 20 21 6 6 6 21 21 23 8 8 26 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 5 27 5 27 27 10 11 11 12 14 20 14 20 20 14 16 16 16 24 24 6 18 18 21 26 26 21 23 24 23 24 24 26 27 27 106.241 109.2573 102.8737 118.6528 120.8881 97.6148 94.893 105.2074 109.8997 106.5234 104.505 101.5054 122.0503 126.9708 91.9695 105.3089 104.9448 105.1441 105.1465 109.8506 99.7167 101.8945 108.7621 105.3845 105.5733 94.44 105.2741 107.6192 117.3362 102.3987 116.4136 105.2548 106.1716 98.2037 103.0363 103.7871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 17 7 7 9 13 9 19 15 19 1 1 1 17 7 7 9 13 9 19 15 19 2 5 6 8 10 14 16 20 21 24 26 27 2 5 6 8 10 14 16 20 21 24 26 17 13 22 25 9 13 15 19 22 22 25 25 17 13 22 25 9 13 15 19 22 22 25 4 4 5 5 1 6 6 1 1 1 2 9 4 4 5 5 1 6 6 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.6695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.2146 170.2137 175.9496 168.9198 176.2955 177.2085 170.4574 176.8343 171.6264 178.8257 173.0111 172.6804 182.0886 182.7262 171.0484 186.929 179.1338 183.7706 190.4058 182.2914 183.2594 188.7963 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 3 3 27 27 3 3 5 5 27 27 2 2 3 3 5 5 8 8 8 11 11 11 10 10 11 11 10 10 12 12 20 20 10 10 12 12 14 14 5 5 14 14 4 4 4 16 16 16 2 2 2 18 18 18 20 20 20 26 26 26 20 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 17 17 17 17 17 17 25 25 25 25 25 25 9 9 9 9 9 9 25 25 25 25 13 13 13 13 13 13 19 19 19 19 19 19 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 14 16 14 16 14 16 6 18 6 18 6 18 8 26 8 26 8 26 12 14 20 12 14 20 26 27 26 27 5 16 5 16 5 16 21 26 21 26 21 26 4 24 4 24 6 21 23 6 21 23 21 23 24 21 23 24 6 23 24 6 23 24 8 27 8 -108.1132 1.7919 130.2778 -119.817 -1.8507 108.0544 168.8015 -81.3013 38.4231 148.3203 -62.4912 47.4061 158.9608 58.6162 -82.0146 177.6409 48.0538 -52.2907 -164.9427 62.3645 -30.4706 88.636 -44.0568 -136.8919 29.9319 -75.4995 140.7503 35.3189 -45.6365 -155.183 -166.9063 83.5472 56.4318 -53.1147 134.902 30.3742 -105.9365 149.5356 30.1298 -74.398 70.5914 -42.8111 -179.2982 67.2993 -42.0448 -152.4327 82.7742 66.8497 -43.5381 -168.3313 42.1164 177.7669 -67.0436 -70.7408 64.9097 -179.9008 -105.0799 121.395 3.2718 -6.4742 -139.9994 101.8774 -27.8725 76.2749 -134.5031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0256119928 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2161,-1.4329,.9922;1.1788,-1.8594,.1029;1.7084,-2.0388,1.5546;-2.8103,-2.5087,.1929;-.3808,-.8219,1.5954;.2696,-1.9704,-1.784;1.5279,2.7376,1.644;1.9152,2.1014,.9998;-.9771,2.1471,.8209;-.1081,2.449,1.1765;1.5984,2.2913,2.4937;-1.598,2.8611,.9952;-1.2396,-.4379,1.8578;-1.1974,.4881,1.5515;-2.8507,-1.5608,.0307;-2.2963,-1.1597,.7459;1.1497,-2.3401,-1.5464;1.7736,-1.6981,-1.902;.0188,1.3788,-1.6947;-.4275,1.7197,-.8985;-.4077,.5175,-1.8559;-1.2138,-1.1342,-2.0242;-1.6829,-1.3341,-2.8405;-1.8571,-1.3053,-1.2887;2.3274,.8886,-.2059;1.5748,1.0362,-.8163;2.0696,.0887,.2854; 0.000000 0.987006 0.000000 0.962171 1.555716 0.000000 4.243594 4.042688 4.742767 0.000000 1.813059 2.395100 2.418089 3.273351 0.000000 2.981989 2.097482 3.636131 3.699198 3.628051 0.000000 4.232694 4.860976 4.780716 6.960573 4.039316 5.958167 0.000000 3.602831 4.127261 4.182360 6.650905 3.764609 5.199726 0.984737 0.000000 4.201960 4.606049 5.027203 5.042953 3.125858 5.029276 2.702117 2.898236 0.000000 4.105711 4.622858 4.856260 5.731309 3.308911 5.332751 1.725796 2.060544 0.986316 0.000000 4.033686 4.808341 4.432158 6.911617 3.796892 6.182785 0.962461 1.538900 3.074535 2.161525 0.000000 5.133983 5.548855 5.937544 5.563057 3.925118 5.878368 3.194920 3.594426 0.962094 1.556443 3.575944 0.000000 2.787457 3.308999 3.368352 3.086579 0.976706 4.229571 4.217725 4.139727 2.797607 3.174710 3.988425 3.428675 0.000000 3.134970 3.640832 3.850834 3.664407 1.544324 4.395687 3.535022 3.549018 1.826157 2.274293 3.457733 2.470042 0.976239 0.000000 4.180809 4.041198 4.830703 0.962506 3.015705 3.632781 6.344347 6.088034 4.228829 4.991263 6.379586 4.695980 2.682243 3.040384 0.000000 3.531614 3.602763 4.179073 1.545911 2.122503 3.693481 5.533545 5.332535 3.560999 4.242178 5.489345 4.088536 1.695227 2.138150 0.989788 0.000000 2.696644 1.718135 3.165320 4.328432 3.810276 0.983711 6.008700 5.176474 5.501109 5.650783 6.162268 6.407937 4.573369 4.806701 4.370044 4.303829 0.000000 2.959333 2.097417 3.473981 5.104719 4.200144 1.532999 5.684201 4.782989 5.455877 5.496970 5.938740 6.367748 4.980361 5.053047 5.013794 4.885253 0.963236 0.000000 4.069263 3.881036 5.009293 5.165244 3.978465 3.359709 3.907765 3.373277 2.812578 3.066843 4.568485 3.470939 4.183870 3.579232 4.455593 4.214315 3.889808 3.548174 0.000000 4.026848 4.048816 4.970578 4.974773 3.561174 3.858368 3.365082 3.039332 1.854968 2.222481 3.992270 2.501784 3.593347 2.848209 4.182923 3.806230 4.403327 4.187334 0.974426 0.000000 3.814816 3.464582 4.758626 4.373587 3.702286 2.579398 4.574368 4.007485 3.185177 3.607804 5.107890 3.877963 3.923900 3.497928 3.721149 3.626227 3.269063 3.109513 0.974540 1.537052 0.000000 3.884939 3.282569 4.708073 3.058383 3.727418 1.719696 5.997016 5.422651 4.349487 4.930212 6.328911 5.022691 3.944097 3.926626 2.661594 2.974261 2.696015 3.042645 2.818388 3.167141 1.845646 0.000000 4.806618 4.138701 5.595939 3.442675 4.651373 2.309377 6.855572 6.284687 5.101245 5.738313 7.236347 5.685037 4.803495 4.779740 3.107851 3.642643 3.272644 3.600128 3.401271 3.830599 2.454399 0.962415 0.000000 3.829273 3.385328 4.619017 2.133540 3.275875 2.282669 6.033553 5.574312 4.140481 4.819819 6.259600 4.758346 3.321752 3.423182 1.671320 2.086561 3.190290 3.703048 3.299719 3.368471 2.396886 0.992016 1.561789 0.000000 2.839048 2.994305 3.471691 6.172279 3.674938 3.859917 2.734954 1.759110 3.682130 3.205856 3.128403 4.554367 4.329254 3.958948 5.733056 5.145897 3.688964 3.142412 2.790406 2.959729 3.215754 4.465277 5.288144 4.847239 0.000000 3.081589 3.063632 3.885241 5.728362 3.618528 3.417513 2.991686 2.132834 3.229103 2.966430 3.540124 4.083985 4.152741 3.686795 5.200633 4.716787 3.480347 2.948669 1.819339 2.117380 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0.8804192 0.5658913 0.4996072 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 2.29D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 314 314 315 315 MxSgAt= 27 MxSgA2= 27. 1 -1.29321162e+00 -3.44284445e-01 -1.07983063e+00 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000931401 0.002747835 0.001062059 0.000135199 -0.001045647 -0.000698503 0.001493945 -0.001718695 0.001930223 -0.000900061 -0.003127361 0.000569927 0.003217619 -0.001149585 -0.000822022 -0.002129269 0.000867927 -0.000409099 -0.000287029 0.002537292 -0.000222483 0.001044168 -0.001633637 -0.001725202 -0.000542731 -0.002155468 -0.001423099 0.001017256 0.000784187 0.000622690 0.000750178 -0.000487632 0.003359944 -0.002283099 0.001901819 0.000359276 -0.001994397 -0.000674908 0.002304078 0.000243404 0.003209101 -0.000955032 -0.002154573 0.000827946 -0.000676234 0.000714398 0.000615106 0.001233636 0.000481098 -0.002069021 0.000402953 0.002714062 0.000940362 -0.001467156 0.002237750 0.001385763 -0.001780758 -0.001374099 0.001265175 0.002866334 -0.001638135 -0.003287882 -0.000920681 0.001577707 0.001381062 -0.000595501 -0.001268170 -0.000333574 -0.002582827 -0.000374989 0.000059200 -0.000002311 0.002911350 0.001903736 -0.000444372 -0.001703872 0.000316227 -0.001575926 -0.000956306 -0.003059332 0.001590086 0.003359944 0.001634641 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.327289426448 -688.327289747242 -0.000000320794 -688.327289743946 0.000000003296 -688.327289752987 -0.000000009041 -688.327289753028 -0.000000000040 -688.327289753044 -0.000000000016 -688.327289753 6 6.859641976147e+02 -2.824599875545e+03 8.518820791293e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT14688.500S Sat Oct 1 15:53:20 2022 Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.762040 0.422303 0.340628 0.316321 0.368871 0.421226 -0.728203 0.407443 -0.763323 0.421283 0.313952 0.341141 -0.731925 0.376106 -0.759804 0.428542 -0.718960 0.308962 -0.747224 0.358238 0.397206 -0.807184 0.341882 0.462621 -0.735337 0.366760 0.360513 0.00000 -19.12983 -19.12876 -19.12868 -19.12533 -19.12255 -19.12245 -19.11249 -19.11190 -19.11096 -1.02815 -1.02233 -1.01951 -1.01234 -1.00879 -1.00541 -0.99900 -0.99297 -0.98865 -0.54498 -0.54308 -0.53810 -0.53154 -0.52828 -0.52709 -0.52457 -0.52398 -0.51751 -0.43638 -0.42894 -0.42679 -0.40444 -0.40209 -0.38900 -0.38711 -0.38474 -0.36745 -0.33109 -0.32939 -0.32757 -0.32432 -0.32307 -0.32230 -0.31546 -0.31448 -0.31115 0.00369 0.03428 0.04570 0.05686 0.07010 0.07855 0.08735 0.10283 0.11090 0.11586 0.12735 0.13039 0.13763 0.14218 0.14617 0.15246 0.15950 0.16175 0.17021 0.17761 0.18295 0.19096 0.19517 0.20485 0.20828 0.21461 0.22069 0.22961 0.23341 0.23488 0.24353 0.24589 0.25784 0.26115 0.26867 0.27646 0.27952 0.28261 0.28438 0.28804 0.29164 0.29888 0.30361 0.30628 0.33639 0.36484 0.36904 0.38995 0.40075 0.44549 0.45758 0.46756 0.47648 0.49831 0.50482 0.52027 0.52669 0.53800 0.55034 0.56755 0.57217 0.57889 0.58938 0.59468 0.60228 0.62480 0.63387 0.64043 0.65107 0.65786 0.68471 0.69991 0.93025 0.94749 0.95983 0.97066 0.97186 0.98851 0.99441 0.99835 1.02138 1.02469 1.04246 1.04562 1.05621 1.06517 1.06951 1.07179 1.07846 1.08667 1.08865 1.10087 1.10747 1.11992 1.12036 1.12455 1.13890 1.15044 1.16963 1.22122 1.22652 1.23855 1.25852 1.27055 1.27735 1.28605 1.30934 1.31525 1.32470 1.33256 1.35019 1.35577 1.36091 1.38096 1.38862 1.40819 1.41050 1.42309 1.43540 1.45053 1.46678 1.47563 1.47842 1.50512 1.54703 1.57347 1.57762 1.59585 1.61172 1.62302 1.63288 1.64576 1.65424 1.68831 1.70192 1.71741 1.72045 1.72608 1.75416 1.77843 1.78089 1.82305 1.84874 1.85804 2.01256 2.02119 2.02920 2.04838 2.05088 2.07157 2.20406 2.26538 2.28606 2.29519 2.31144 2.32310 2.33653 2.36109 2.39107 2.39625 2.44278 2.47198 2.55075 2.57440 2.58515 2.60345 2.61211 2.61485 2.68770 2.69395 2.71572 2.73154 2.73589 2.75306 2.76136 2.77743 2.79204 2.81282 2.86216 2.87431 3.06335 3.06727 3.07410 3.08597 3.09174 3.09886 3.11356 3.11995 3.12621 3.13229 3.14203 3.14598 3.14786 3.15687 3.16448 3.16835 3.18259 3.20632 3.30294 3.30634 3.31228 3.31518 3.32208 3.32501 3.34061 3.35874 3.37115 3.68381 3.68688 3.69992 3.70717 3.72726 3.72756 3.73605 3.74670 3.76826 3.90506 3.90854 3.91156 3.92129 3.92673 3.93695 3.94428 3.95240 3.97117 5.00416 5.00961 5.01214 5.01988 5.03071 5.04260 5.05316 5.06095 5.07590 5.35252 5.38592 5.40386 5.41388 5.43219 5.45630 5.45759 5.49221 5.51753 5.64958 5.65353 5.66113 5.67175 5.67731 5.68023 5.71388 5.73846 5.78772 49.87239 49.88084 49.89176 49.91460 49.92561 49.93504 49.93612 49.94415 49.97280 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.762105 0.429942 0.340751 0.312870 0.384358 0.406830 -0.736757 0.409710 -0.762064 0.411274 0.316651 0.348152 -0.775690 0.398848 -0.744739 0.421610 -0.729697 0.318816 -0.759431 0.370647 0.389603 -0.752023 0.339296 0.432399 -0.756544 0.368286 0.379008 -0.00000 -1.58003603e+00 2.13955293e-01 -1.20524965e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0161 0.5438 -3.0634 5.0803 -55.3025 -58.5667 -62.6752 -10.9319 -15.3076 -9.4992 3.5457 0.2814 -3.8270 -10.9319 -15.3076 -9.4992 -52.5449 14.4561 -22.5145 4.0251 -37.0921 -12.4862 -25.6236 20.6307 -6.0808 -17.9969 -1620.5179 -792.6009 -610.5178 4.4745 -168.5815 -191.7058 -53.5376 -61.7043 -65.0259 -359.9871 -255.7732 -213.2951 4.7423 -23.8873 19.8618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3272898 3.405E-9 7.806E-6 -4.3766088,-1.8022068,6.1788156,-9.6763443,6.774086,9.1210536 C01 [X(H18O9)] -0.3169435 -1.945138 0.3330203 0.000005437 -0.000007085 -0.000006814 -0.000009650 0.000000064 -0.000000763 -0.000005083 0.000002534 0.000005500 -0.000008783 0.000004060 -0.000002918 -0.000007778 0.000001327 -0.000000813 -0.000007205 0.000005038 0.000009129 0.000004964 -0.000014150 0.000004830 0.000002037 -0.000000846 0.000000763 -0.000009731 -0.000013698 0.000021291 0.000016280 0.000001930 -0.000003686 0.000003432 0.000002624 0.000001875 0.000005584 0.000011686 -0.000016901 -0.000003408 -0.000003372 0.000002373 0.000006390 0.000015336 -0.000006845 0.000006821 0.000005339 -0.000000849 -0.000004027 0.000006108 0.000001616 0.000000040 -0.000016040 0.000005838 -0.000004344 -0.000001022 -0.000010577 0.000003325 0.000005250 -0.000015571 0.000005117 0.000007102 0.000012669 -0.000008295 -0.000008418 -0.000001661 0.000011253 0.000003113 -0.000011201 -0.000006242 0.000005342 -0.000001630 -0.000004515 0.000005252 0.000007439 0.000003406 0.000005614 -0.000006631 0.000006918 -0.000007733 0.000001639 -0.000001942 -0.000015355 0.000011897 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3789,-1.4037,.9392;1.2485,-1.9685,.1394;1.9066,-1.9262,1.5555;-2.8354,-2.4898,.0785;-.2301,-.768,1.4922;.2175,-2.1914,-1.7619;1.5344,2.8687,1.6921;1.8751,2.1928,1.0576;-1.0398,2.2505,.986;-.1722,2.5739,1.3248;1.7463,2.5232,2.568;-1.7006,2.897,1.2625;-1.1191,-.4374,1.7381;-1.1134,.5149,1.5088;-2.784,-1.5444,-.1093;-2.2006,-1.1715,.5979;.8966,-2.7827,-1.3654;1.6661,-2.7126,-1.9437;-.1532,1.4996,-1.5807;-.6028,1.7735,-.7577;-.5209,.619,-1.8005;-1.0956,-1.0693,-2.1803;-1.5297,-1.1934,-3.0335;-1.7768,-1.2734,-1.4923;2.2236,1.0047,-.2022;1.436,1.1651,-.7681;2.0254,.1523,.2373; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF158 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3789,-1.4037,.9392;1.2485,-1.9685,.1394;1.9066,-1.9262,1.5555;-2.8354,-2.4898,.0785;-.2301,-.768,1.4922;.2175,-2.1914,-1.7619;1.5344,2.8687,1.6921;1.8751,2.1928,1.0576;-1.0398,2.2505,.986;-.1722,2.5739,1.3248;1.7463,2.5232,2.568;-1.7006,2.897,1.2625;-1.1191,-.4374,1.7381;-1.1134,.5149,1.5088;-2.784,-1.5444,-.1093;-2.2006,-1.1715,.5979;.8966,-2.7827,-1.3654;1.6661,-2.7126,-1.9437;-.1532,1.4996,-1.5807;-.6028,1.7735,-.7577;-.5209,.619,-1.8005;-1.0956,-1.0693,-2.1803;-1.5297,-1.1934,-3.0335;-1.7768,-1.2734,-1.4923;2.2236,1.0047,-.2022;1.436,1.1651,-.7681;2.0254,.1523,.2373; Optimization 9Agua-solo CONF158 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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/9H2O/9Agua-solo/water/CONF158/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 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 6 6 7 7 7 8 9 9 9 9 13 13 15 15 17 19 19 19 21 22 22 25 25 2 3 5 27 17 15 13 17 22 8 10 11 25 10 12 14 20 14 16 16 24 18 20 21 26 22 23 24 26 27 0.9877 0.9651 1.8163 1.8254 1.7468 0.9652 0.9799 0.9839 1.7771 0.9877 1.7703 0.9651 1.7663 0.986 0.9649 1.8141 1.8599 0.9795 1.7346 0.9897 1.7322 0.9651 0.9769 0.9793 1.816 1.8234 0.9653 0.9894 0.983 0.9792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 5 8 8 10 10 10 10 12 12 14 5 5 14 4 4 16 2 2 6 20 20 21 6 6 6 21 21 23 8 8 26 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 5 27 5 27 27 10 11 11 12 14 20 14 20 20 14 16 16 16 24 24 6 18 18 21 26 26 21 23 24 23 24 24 26 27 27 106.241 109.2573 102.8737 118.6528 120.8881 97.6148 94.893 105.2074 109.8997 106.5234 104.505 101.5054 122.0503 126.9708 91.9695 105.3089 104.9448 105.1441 105.1465 109.8506 99.7167 101.8945 108.7621 105.3845 105.5733 94.44 105.2741 107.6192 117.3362 102.3987 116.4136 105.2548 106.1716 98.2037 103.0363 103.7871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 17 7 7 9 13 9 19 15 19 1 1 1 17 7 7 9 13 9 19 15 19 1 2 5 6 8 10 14 16 20 21 24 26 27 2 5 6 8 10 14 16 20 21 24 26 27 17 13 22 25 9 13 15 19 22 22 25 25 17 13 22 25 9 13 15 19 22 22 25 25 4 4 5 5 1 6 6 1 1 1 2 9 4 4 5 5 1 6 6 1 1 1 2 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.6695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2146 170.2137 175.9496 168.9198 176.2955 177.2085 170.4574 176.8343 171.6264 178.8257 173.0111 172.6804 182.0886 182.7262 171.0484 186.929 179.1338 183.7706 190.4058 182.2914 183.2594 188.7963 186.5546 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 3 3 27 27 3 3 5 5 27 27 2 2 3 3 5 5 8 8 8 11 11 11 10 10 11 11 10 10 12 12 20 20 10 10 12 12 14 14 5 5 14 14 4 4 4 16 16 16 2 2 2 18 18 18 20 20 20 26 26 26 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 17 17 17 17 17 17 25 25 25 25 25 25 9 9 9 9 9 9 25 25 25 25 13 13 13 13 13 13 19 19 19 19 19 19 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 14 16 14 16 14 16 6 18 6 18 6 18 8 26 8 26 8 26 12 14 20 12 14 20 26 27 26 27 5 16 5 16 5 16 21 26 21 26 21 26 4 24 4 24 6 21 23 6 21 23 21 23 24 21 23 24 6 23 24 6 23 24 8 27 8 27 -108.1132 1.7919 130.2778 -119.817 -1.8507 108.0544 168.8015 -81.3013 38.4231 148.3203 -62.4912 47.4061 158.9608 58.6162 -82.0146 177.6409 48.0538 -52.2907 -164.9427 62.3645 -30.4706 88.636 -44.0568 -136.8919 29.9319 -75.4995 140.7503 35.3189 -45.6365 -155.183 -166.9063 83.5472 56.4318 -53.1147 134.902 30.3742 -105.9365 149.5356 30.1298 -74.398 70.5914 -42.8111 -179.2982 67.2993 -42.0448 -152.4327 82.7742 66.8497 -43.5381 -168.3313 42.1164 177.7669 -67.0436 -70.7408 64.9097 -179.9008 -105.0799 121.395 3.2718 -6.4742 -139.9994 101.8774 -27.8725 76.2749 -134.5031 -30.3558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00084 0.00094 0.00122 0.00133 0.00156 0.00199 0.00242 0.00266 0.00282 0.00365 0.00372 0.00396 0.00407 0.00454 0.00502 0.00531 0.00598 0.00625 0.00687 0.00808 0.00840 0.00916 0.00961 0.01005 0.01023 0.01064 0.01078 0.01116 0.01130 0.01177 0.01261 0.01302 0.01315 0.01333 0.01393 0.01453 0.01477 0.01495 0.01548 0.01623 0.01646 0.01731 0.01738 0.01846 0.01990 0.02115 0.02156 0.04279 0.04366 0.04406 0.05030 0.05087 0.05167 0.05361 0.05554 0.05601 0.37396 0.38470 0.41071 0.41813 0.42959 0.43727 0.44064 0.44281 0.44943 0.45138 0.46303 0.47266 0.52624 0.52646 0.52649 0.52658 0.52690 0.52814 Angle between quadratic step and forces= 59.23 degrees. 1 2 3 0.00098800 0.00000180 0.00000000 0.00000220 0.00000085 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1.86644 1.82378 3.43222 3.44946 3.30101 1.82401 1.85168 1.85925 3.35829 1.86648 3.34542 1.82378 3.33789 1.86330 1.82334 3.42819 3.51466 1.85107 3.27784 1.87030 3.27341 1.82383 1.84612 1.85058 3.43170 3.44579 1.82406 1.86972 1.85756 1.85046 1.85425 1.90690 1.79548 2.07088 2.10990 1.70370 1.65620 1.83622 1.91811 1.85918 1.82396 1.77160 2.13018 2.21606 1.60517 1.83799 1.83163 1.83511 1.83515 1.91726 1.74038 1.77839 1.89826 1.83931 1.84260 1.64829 1.83738 1.87831 2.04790 1.78719 2.03180 1.83704 1.85304 1.71398 1.79832 1.81143 3.08346 3.09298 2.97079 3.07090 2.94821 3.07694 3.09287 2.97504 3.08634 2.99545 3.12110 3.01961 3.01384 3.17805 3.18917 2.98536 3.26253 3.12648 3.20740 3.32321 3.18158 3.19848 3.29512 3.25599 -1.88693 0.03127 2.27378 -2.09120 -0.03230 1.88590 2.94614 -1.41897 0.67061 2.58868 -1.09068 0.82739 2.77439 1.02305 -1.43142 3.10042 0.83870 -0.91265 -2.87879 1.08847 -0.53181 1.54699 -0.76894 -2.38921 0.52241 -1.31771 2.45656 0.61643 -0.79651 -2.70845 -2.91306 1.45817 0.98492 -0.92703 2.35448 0.53013 -1.84894 2.60989 0.52586 -1.29849 1.23205 -0.74720 -3.12934 1.17459 -0.73382 -2.66045 1.44468 1.16675 -0.75988 -2.93793 0.73507 3.10262 -1.17013 -1.23466 1.13289 -3.13986 -1.83399 2.11874 0.05710 -0.11300 -2.44345 1.77810 -0.48647 1.33125 -2.34752 -0.52981 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00053 -0.00065 0.00037 0.00000 -0.00002 0.00001 0.00013 -0.00001 -0.00039 -0.00001 0.00014 0.00004 -0.00000 -0.00043 -0.00077 -0.00001 -0.00010 -0.00000 -0.00030 0.00002 0.00010 0.00002 0.00084 -0.00009 0.00001 0.00004 -0.00004 0.00006 0.00006 0.00040 0.00099 -0.00051 -0.00052 -0.00015 0.00010 0.00011 0.00035 0.00012 0.00006 -0.00038 0.00388 -0.00420 0.00046 0.00003 -0.00055 -0.00027 0.00007 0.00023 0.00029 -0.00088 0.00050 -0.00012 0.00002 -0.00083 -0.00043 0.00156 0.00014 -0.00071 -0.00059 -0.00054 -0.00008 0.00020 -0.00012 -0.00001 -0.00026 -0.00008 0.00027 0.00016 -0.00048 -0.00027 -0.00025 0.00095 -0.00012 0.00032 -0.00010 0.00012 0.00004 -0.00030 -0.00047 -0.00019 -0.00053 -0.00025 0.00026 -0.00093 0.00040 -0.00028 0.00043 -0.00020 -0.00052 -0.00096 -0.00053 -0.00097 0.00062 0.00018 0.00050 0.00015 0.00086 0.00051 0.00061 0.00026 0.00011 -0.00011 0.00076 0.00054 -0.00046 -0.00067 0.00532 0.00047 0.00006 0.00515 0.00030 -0.00011 -0.00021 -0.00023 0.00023 0.00021 -0.00069 0.00006 -0.00363 -0.00287 -0.00098 -0.00023 -0.00011 0.00033 -0.00285 -0.00241 -0.00024 0.00020 0.00079 0.00046 0.00047 0.00014 0.00053 -0.00087 0.00017 0.00084 -0.00057 0.00048 -0.00114 -0.00033 -0.00077 -0.00122 -0.00041 -0.00084 0.00165 0.00052 0.00127 0.00060 -0.00052 0.00022 0.00025 0.00010 0.00057 0.00042 -0.00002 -0.00000 0.00053 -0.00065 0.00037 0.00000 -0.00002 0.00001 0.00013 -0.00001 -0.00039 -0.00001 0.00013 0.00004 -0.00000 -0.00043 -0.00077 -0.00001 -0.00010 -0.00000 -0.00030 0.00002 0.00010 0.00002 0.00084 -0.00009 0.00001 0.00004 -0.00004 0.00006 0.00006 0.00040 0.00099 -0.00051 -0.00052 -0.00015 0.00010 0.00011 0.00035 0.00011 0.00006 -0.00038 0.00388 -0.00420 0.00046 0.00003 -0.00055 -0.00027 0.00007 0.00023 0.00029 -0.00088 0.00050 -0.00012 0.00002 -0.00083 -0.00043 0.00156 0.00014 -0.00071 -0.00059 -0.00054 -0.00008 0.00020 -0.00012 -0.00001 -0.00026 -0.00008 0.00027 0.00016 -0.00047 -0.00027 -0.00025 0.00095 -0.00012 0.00032 -0.00010 0.00012 0.00004 -0.00030 -0.00047 -0.00019 -0.00053 -0.00025 0.00026 -0.00093 0.00040 -0.00028 0.00043 -0.00020 -0.00052 -0.00096 -0.00053 -0.00097 0.00062 0.00018 0.00050 0.00015 0.00086 0.00051 0.00061 0.00026 0.00011 -0.00011 0.00075 0.00054 -0.00046 -0.00067 0.00532 0.00047 0.00006 0.00515 0.00030 -0.00011 -0.00021 -0.00023 0.00023 0.00021 -0.00069 0.00006 -0.00363 -0.00288 -0.00098 -0.00023 -0.00011 0.00033 -0.00285 -0.00240 -0.00024 0.00020 0.00079 0.00046 0.00047 0.00014 0.00053 -0.00087 0.00017 0.00084 -0.00057 0.00048 -0.00114 -0.00033 -0.00077 -0.00122 -0.00041 -0.00084 0.00165 0.00052 0.00127 0.00060 -0.00052 0.00022 0.00025 0.00010 0.00057 0.00042 1.86642 1.82378 3.43276 3.44880 3.30138 1.82401 1.85165 1.85926 3.35842 1.86647 3.34503 1.82377 3.33802 1.86334 1.82334 3.42776 3.51389 1.85106 3.27774 1.87030 3.27312 1.82385 1.84622 1.85061 3.43254 3.44571 1.82407 1.86976 1.85752 1.85052 1.85432 1.90730 1.79647 2.07038 2.10937 1.70355 1.65630 1.83633 1.91847 1.85930 1.82401 1.77123 2.13406 2.21186 1.60563 1.83801 1.83108 1.83484 1.83523 1.91748 1.74067 1.77751 1.89875 1.83919 1.84262 1.64746 1.83695 1.87987 2.04804 1.78648 2.03121 1.83650 1.85297 1.71418 1.79820 1.81141 3.08320 3.09290 2.97106 3.07106 2.94773 3.07667 3.09262 2.97600 3.08622 2.99576 3.12099 3.01973 3.01389 3.17774 3.18871 2.98517 3.26200 3.12622 3.20766 3.32228 3.18199 3.19820 3.29555 3.25579 -1.88746 0.03031 2.27324 -2.09218 -0.03169 1.88608 2.94664 -1.41883 0.67147 2.58918 -1.09007 0.82765 2.77450 1.02294 -1.43067 3.10096 0.83824 -0.91332 -2.87348 1.08893 -0.53175 1.55214 -0.76863 -2.38932 0.52220 -1.31794 2.45678 0.61664 -0.79720 -2.70839 -2.91669 1.45530 0.98394 -0.92726 2.35437 0.53046 -1.85179 2.60749 0.52562 -1.29829 1.23284 -0.74673 -3.12887 1.17474 -0.73329 -2.66133 1.44485 1.16759 -0.76045 -2.93746 0.73393 3.10229 -1.17090 -1.23588 1.13248 -3.14071 -1.83234 2.11926 0.05837 -0.11239 -2.44397 1.77832 -0.48622 1.33135 -2.34695 -0.52939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.006790 0.000988 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.285786e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 598.4403077367 27 27 27 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) -0.0246739266 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987680 0.000000 0.965102 1.562088 0.000000 4.436211 4.117506 4.998586 0.000000 1.816254 2.336144 2.431298 3.427874 0.000000 3.043833 2.174360 3.732118 3.577130 3.579853 0.000000 4.341038 5.088291 4.811278 7.100105 4.047107 6.266446 0.000000 3.632534 4.307184 4.149135 6.713680 3.658871 5.469721 0.987700 0.000000 4.382445 4.873751 5.143081 5.149564 3.165994 5.372345 2.739930 2.916366 0.000000 4.286730 4.904792 4.962453 5.855513 3.346639 5.690992 1.770321 2.099494 0.986015 0.000000 4.267158 5.130364 4.565963 7.233193 3.986933 6.581179 0.965102 1.551472 3.215513 2.286601 0.000000 5.299418 5.799283 6.030052 5.630901 3.955693 6.222319 3.263481 3.650111 0.964870 1.563444 3.704741 0.000000 2.795009 3.241286 3.377182 3.148339 0.979864 4.136764 4.239497 4.043068 2.792271 3.183636 4.202913 3.417961 0.000000 3.196433 3.690723 3.883584 3.746883 1.557712 4.448896 3.547478 3.456888 1.814118 2.271407 3.651441 2.465712 0.979544 0.000000 4.295183 4.062414 4.991967 0.965222 3.112891 3.486858 6.431875 6.085682 4.317810 5.083227 6.651101 4.773044 2.722199 3.106470 0.000000 3.603174 3.569572 4.284396 1.552552 2.201237 3.529220 5.609882 5.304836 3.634360 4.321053 5.754165 4.152692 1.734556 2.203622 0.989721 0.000000 2.728594 1.746819 3.207110 4.012256 3.673459 0.983872 6.457004 5.619918 5.883185 6.088716 6.659245 6.775677 4.381245 4.814084 4.081381 4.005330 0.000000 3.179050 2.251080 3.594497 4.939868 4.379753 1.550261 6.662314 5.754436 6.366899 6.481438 6.911891 7.285698 5.146798 5.482895 4.953070 4.877047 0.965129 0.000000 4.138372 4.117197 5.080826 5.085469 3.819765 3.713955 3.928520 3.399215 2.817412 3.097784 4.676213 3.525711 3.962211 3.381777 4.283904 4.009084 4.414305 4.602606 0.000000 4.111135 4.270265 5.033540 4.884653 3.414778 4.171534 3.430494 3.100117 1.859876 2.272209 4.140083 2.559026 3.374023 2.642362 4.023316 3.614452 4.834915 5.165221 0.976925 0.000000 3.899530 3.686384 4.861472 4.307180 3.584729 2.905998 4.635029 4.047975 3.270436 3.702815 5.277276 3.995347 3.741046 3.363531 3.558344 3.432115 3.710771 3.987842 0.979286 1.557905 0.000000 3.995734 3.418294 4.868676 3.185391 3.785124 1.777130 6.117196 5.472666 4.588026 5.139230 6.597615 5.286827 3.969099 4.014929 2.713895 2.991592 2.751059 3.222318 2.801251 3.216914 1.823435 0.000000 4.928050 4.287963 5.779619 3.615233 4.727745 2.380198 6.944049 6.308336 5.315708 5.918619 7.478037 5.934297 4.848504 4.870721 3.201101 3.692858 3.345864 3.702511 3.355220 3.852396 2.412998 0.965253 0.000000 3.985843 3.506876 4.825220 2.251161 3.399238 2.211832 6.185534 5.643777 4.370715 5.031173 6.581172 4.998700 3.401017 3.555954 1.732215 2.135139 3.072564 3.758759 3.214532 3.346906 2.291995 0.989416 1.562895 0.000000 2.795816 3.147549 3.432195 6.154904 3.468996 4.083123 2.745488 1.766335 3.689667 3.245554 3.194865 4.596200 4.125263 3.781896 5.619804 4.994911 4.178275 4.142636 2.791824 2.981272 3.199317 4.385359 5.189857 4.780862 0.000000 3.084969 3.267778 3.895767 5.685051 3.409097 3.706578 2.994004 2.140490 3.222507 2.991802 3.615182 4.118328 3.921436 3.479433 5.058067 4.533285 4.029018 4.058524 1.815978 2.127637 2.278981 3.660094 4.414750 4.097905 0.982980 0.000000 1.825373 2.260724 2.464177 5.534720 2.740330 3.571843 3.120324 2.204341 3.789320 3.446207 3.336340 4.740003 3.533911 3.405979 5.111707 4.443176 3.529429 3.618419 3.141090 3.244349 3.294550 4.132518 5.014698 4.413674 0.979223 1.543992 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2953,1.5692,-1.525;-1.1601,1.7506,-1.0838;-.2803,2.1118,-2.323;-3.0086,-1.9264,-1.2115;-.0708,-.2257,-1.6879;-2.5297,1.1757,.5042;3.6423,.3338,-.1783;2.9176,.962,.0575;1.9435,-1.7835,.1936;2.656,-1.121,.0335;3.811,.4825,-1.1168;2.378,-2.642,.2647;.01,-1.2011,-1.735;.7037,-1.4349,-1.0841;-2.287,-2.1224,-.6012;-1.4684,-1.8055,-1.0584;-2.617,1.9188,-.1347;-2.5506,2.722,.3962;.4946,-.2852,2.0893;.9306,-.9308,1.4997;-.4594,-.335,1.874;-2.2259,-.3152,1.4225;-2.8508,-.5392,2.1232;-2.3256,-1.0151,.7303;1.4952,1.8559,.6031;1.1129,1.1663,1.1902;.9113,1.8431,-.1829; 0.8804192 0.5658913 0.4996072 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= 306 RedAO= T EigKep= 2.29D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.327289753050 -688.327289753 1 6.859642010828e+02 -2.824599891396e+03 8.518820915131e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8229 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952189. 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= 46971 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.89D+01 1.33D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.15D+00 1.36D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.16D-02 1.40D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.89D-05 5.37D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.37D-08 1.79D-05. 48 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.29D-11 6.33D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.46D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.467 -0.684 99.126 -2.835 -0.937 96.443 93.334 -0.951 91.914 -2.486 -1.359 90.211 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3508.100S Sat Oct 1 16:01:01 2022 -19.12983 -19.12876 -19.12868 -19.12533 -19.12255 -19.12245 -19.11249 -19.11190 -19.11096 -1.02815 -1.02233 -1.01951 -1.01234 -1.00879 -1.00541 -0.99900 -0.99297 -0.98865 -0.54498 -0.54308 -0.53810 -0.53154 -0.52828 -0.52709 -0.52457 -0.52398 -0.51751 -0.43638 -0.42894 -0.42679 -0.40444 -0.40209 -0.38900 -0.38711 -0.38474 -0.36745 -0.33109 -0.32939 -0.32757 -0.32432 -0.32307 -0.32230 -0.31546 -0.31448 -0.31115 0.00369 0.03428 0.04570 0.05686 0.07010 0.07855 0.08735 0.10283 0.11090 0.11586 0.12735 0.13039 0.13763 0.14218 0.14617 0.15246 0.15950 0.16175 0.17021 0.17761 0.18295 0.19096 0.19517 0.20485 0.20828 0.21461 0.22069 0.22961 0.23341 0.23488 0.24353 0.24589 0.25784 0.26115 0.26867 0.27646 0.27952 0.28261 0.28438 0.28804 0.29164 0.29888 0.30361 0.30628 0.33639 0.36484 0.36904 0.38995 0.40075 0.44549 0.45758 0.46756 0.47648 0.49831 0.50482 0.52027 0.52669 0.53800 0.55034 0.56755 0.57217 0.57889 0.58938 0.59468 0.60228 0.62480 0.63387 0.64043 0.65107 0.65786 0.68471 0.69990 0.93025 0.94749 0.95983 0.97066 0.97186 0.98851 0.99441 0.99835 1.02138 1.02469 1.04246 1.04562 1.05621 1.06517 1.06951 1.07179 1.07846 1.08667 1.08865 1.10087 1.10747 1.11992 1.12036 1.12455 1.13890 1.15044 1.16963 1.22122 1.22652 1.23855 1.25852 1.27055 1.27735 1.28605 1.30934 1.31525 1.32470 1.33256 1.35019 1.35577 1.36091 1.38096 1.38862 1.40819 1.41050 1.42309 1.43540 1.45053 1.46678 1.47563 1.47842 1.50512 1.54703 1.57347 1.57762 1.59585 1.61172 1.62302 1.63288 1.64576 1.65424 1.68831 1.70192 1.71741 1.72045 1.72608 1.75416 1.77843 1.78089 1.82305 1.84874 1.85804 2.01256 2.02119 2.02920 2.04838 2.05088 2.07157 2.20406 2.26538 2.28606 2.29519 2.31144 2.32310 2.33653 2.36109 2.39107 2.39625 2.44278 2.47198 2.55075 2.57440 2.58515 2.60345 2.61211 2.61485 2.68770 2.69395 2.71572 2.73154 2.73589 2.75306 2.76136 2.77743 2.79204 2.81282 2.86216 2.87431 3.06335 3.06727 3.07410 3.08597 3.09174 3.09886 3.11356 3.11995 3.12621 3.13229 3.14203 3.14598 3.14786 3.15687 3.16448 3.16835 3.18259 3.20632 3.30294 3.30634 3.31228 3.31518 3.32208 3.32501 3.34061 3.35874 3.37115 3.68381 3.68688 3.69992 3.70717 3.72726 3.72756 3.73605 3.74670 3.76826 3.90506 3.90854 3.91156 3.92129 3.92673 3.93695 3.94428 3.95240 3.97117 5.00416 5.00961 5.01214 5.01988 5.03071 5.04260 5.05316 5.06095 5.07590 5.35252 5.38592 5.40386 5.41388 5.43219 5.45630 5.45759 5.49221 5.51753 5.64958 5.65353 5.66113 5.67175 5.67731 5.68023 5.71388 5.73846 5.78772 49.87239 49.88084 49.89176 49.91460 49.92561 49.93504 49.93612 49.94415 49.97280 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.762105 0.429942 0.340751 0.312870 0.384358 0.406830 -0.736757 0.409710 -0.762064 0.411274 0.316651 0.348152 -0.775690 0.398848 -0.744738 0.421610 -0.729697 0.318816 -0.759431 0.370647 0.389603 -0.752023 0.339296 0.432399 -0.756544 0.368286 0.379008 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.008588 -0.010396 -0.002638 0.007516 -0.010259 -0.004051 0.000819 0.019672 -0.009250 -0.00000 -1.58003607e+00 2.13955285e-01 -1.20524972e+00 1.01466967e+02 -6.84449854e-01 9.91264449e+01 -2.83505442e+00 -9.37318048e-01 9.64433052e+01 -0.0006 0.0005 0.0007 0.7384 3.7626 12.0151 31.8396 38.4570 40.9845 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3042 37.8762 40.8042 49.7849 52.4073 57.4740 73.5413 81.6269 86.8517 173.5183 176.8316 186.7621 189.6120 200.0813 205.5130 222.0054 231.3906 233.9361 239.2983 255.7852 257.3174 268.9108 277.7332 289.0080 296.0518 304.1207 328.6794 423.4674 424.2373 456.9204 468.0026 483.7036 503.3625 548.2579 572.8700 595.9413 627.7941 657.9624 671.9236 690.8297 699.9538 725.2694 759.6929 766.3051 802.8930 827.4245 855.7239 861.0271 1604.8292 1606.5921 1614.6170 1625.2063 1628.8075 1633.0934 1639.2055 1646.7729 1659.5610 3255.3268 3307.4207 3319.6738 3327.4541 3378.4989 3422.2513 3435.3557 3490.4362 3508.4315 3518.0869 3534.1746 3574.5861 3826.8456 3828.0624 3828.1211 3829.5003 3830.5845 3835.0682 5.3085 5.6306 5.5172 5.5988 6.3723 6.9796 6.4375 6.7226 7.2038 3.1618 5.5972 4.2829 4.3631 5.6250 5.4752 4.7190 5.2531 4.8451 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3789,-1.4037,.9392;1.2485,-1.9685,.1394;1.9066,-1.9262,1.5555;-2.8354,-2.4898,.0785;-.2301,-.768,1.4922;.2175,-2.1914,-1.7619;1.5344,2.8687,1.6921;1.8751,2.1928,1.0576;-1.0398,2.2505,.986;-.1722,2.5739,1.3248;1.7463,2.5232,2.568;-1.7006,2.897,1.2625;-1.1191,-.4374,1.7381;-1.1134,.5149,1.5088;-2.784,-1.5444,-.1093;-2.2006,-1.1715,.5979;.8966,-2.7827,-1.3654;1.6661,-2.7126,-1.9437;-.1532,1.4996,-1.5807;-.6028,1.7735,-.7577;-.5209,.619,-1.8005;-1.0956,-1.0693,-2.1803;-1.5297,-1.1934,-3.0335;-1.7768,-1.2734,-1.4923;2.2236,1.0047,-.2022;1.436,1.1651,-.7681;2.0254,.1523,.2373; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3789,-1.4037,.9392;1.2485,-1.9685,.1394;1.9066,-1.9262,1.5555;-2.8354,-2.4898,.0785;-.2301,-.768,1.4922;.2175,-2.1914,-1.7619;1.5344,2.8687,1.6921;1.8751,2.1928,1.0576;-1.0398,2.2505,.986;-.1722,2.5739,1.3248;1.7463,2.5232,2.568;-1.7006,2.897,1.2625;-1.1191,-.4374,1.7381;-1.1134,.5149,1.5088;-2.784,-1.5444,-.1093;-2.2006,-1.1715,.5979;.8966,-2.7827,-1.3654;1.6661,-2.7126,-1.9437;-.1532,1.4996,-1.5807;-.6028,1.7735,-.7577;-.5209,.619,-1.8005;-1.0956,-1.0693,-2.1803;-1.5297,-1.1934,-3.0335;-1.7768,-1.2734,-1.4923;2.2236,1.0047,-.2022;1.436,1.1651,-.7681;2.0254,.1523,.2373; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF158 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 315 A 306 A 306 468 315 45 45 598.4403077367 27 27 27 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) -0.0246739266 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987680 0.000000 0.965102 1.562088 0.000000 4.436211 4.117506 4.998586 0.000000 1.816254 2.336144 2.431298 3.427874 0.000000 3.043833 2.174360 3.732118 3.577130 3.579853 0.000000 4.341038 5.088291 4.811278 7.100105 4.047107 6.266446 0.000000 3.632534 4.307184 4.149135 6.713680 3.658871 5.469721 0.987700 0.000000 4.382445 4.873751 5.143081 5.149564 3.165994 5.372345 2.739930 2.916366 0.000000 4.286730 4.904792 4.962453 5.855513 3.346639 5.690992 1.770321 2.099494 0.986015 0.000000 4.267158 5.130364 4.565963 7.233193 3.986933 6.581179 0.965102 1.551472 3.215513 2.286601 0.000000 5.299418 5.799283 6.030052 5.630901 3.955693 6.222319 3.263481 3.650111 0.964870 1.563444 3.704741 0.000000 2.795009 3.241286 3.377182 3.148339 0.979864 4.136764 4.239497 4.043068 2.792271 3.183636 4.202913 3.417961 0.000000 3.196433 3.690723 3.883584 3.746883 1.557712 4.448896 3.547478 3.456888 1.814118 2.271407 3.651441 2.465712 0.979544 0.000000 4.295183 4.062414 4.991967 0.965222 3.112891 3.486858 6.431875 6.085682 4.317810 5.083227 6.651101 4.773044 2.722199 3.106470 0.000000 3.603174 3.569572 4.284396 1.552552 2.201237 3.529220 5.609882 5.304836 3.634360 4.321053 5.754165 4.152692 1.734556 2.203622 0.989721 0.000000 2.728594 1.746819 3.207110 4.012256 3.673459 0.983872 6.457004 5.619918 5.883185 6.088716 6.659245 6.775677 4.381245 4.814084 4.081381 4.005330 0.000000 3.179050 2.251080 3.594497 4.939868 4.379753 1.550261 6.662314 5.754436 6.366899 6.481438 6.911891 7.285698 5.146798 5.482895 4.953070 4.877047 0.965129 0.000000 4.138372 4.117197 5.080826 5.085469 3.819765 3.713955 3.928520 3.399215 2.817412 3.097784 4.676213 3.525711 3.962211 3.381777 4.283904 4.009084 4.414305 4.602606 0.000000 4.111135 4.270265 5.033540 4.884653 3.414778 4.171534 3.430494 3.100117 1.859876 2.272209 4.140083 2.559026 3.374023 2.642362 4.023316 3.614452 4.834915 5.165221 0.976925 0.000000 3.899530 3.686384 4.861472 4.307180 3.584729 2.905998 4.635029 4.047975 3.270436 3.702815 5.277276 3.995347 3.741046 3.363531 3.558344 3.432115 3.710771 3.987842 0.979286 1.557905 0.000000 3.995734 3.418294 4.868676 3.185391 3.785124 1.777130 6.117196 5.472666 4.588026 5.139230 6.597615 5.286827 3.969099 4.014929 2.713895 2.991592 2.751059 3.222318 2.801251 3.216914 1.823435 0.000000 4.928050 4.287963 5.779619 3.615233 4.727745 2.380198 6.944049 6.308336 5.315708 5.918619 7.478037 5.934297 4.848504 4.870721 3.201101 3.692858 3.345864 3.702511 3.355220 3.852396 2.412998 0.965253 0.000000 3.985843 3.506876 4.825220 2.251161 3.399238 2.211832 6.185534 5.643777 4.370715 5.031173 6.581172 4.998700 3.401017 3.555954 1.732215 2.135139 3.072564 3.758759 3.214532 3.346906 2.291995 0.989416 1.562895 0.000000 2.795816 3.147549 3.432195 6.154904 3.468996 4.083123 2.745488 1.766335 3.689667 3.245554 3.194865 4.596200 4.125263 3.781896 5.619804 4.994911 4.178275 4.142636 2.791824 2.981272 3.199317 4.385359 5.189857 4.780862 0.000000 3.084969 3.267778 3.895767 5.685051 3.409097 3.706578 2.994004 2.140490 3.222507 2.991802 3.615182 4.118328 3.921436 3.479433 5.058067 4.533285 4.029018 4.058524 1.815978 2.127637 2.278981 3.660094 4.414750 4.097905 0.982980 0.000000 1.825373 2.260724 2.464177 5.534720 2.740330 3.571843 3.120324 2.204341 3.789320 3.446207 3.336340 4.740003 3.533911 3.405979 5.111707 4.443176 3.529429 3.618419 3.141090 3.244349 3.294550 4.132518 5.014698 4.413674 0.979223 1.543992 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2953,1.5692,-1.525;-1.1601,1.7506,-1.0838;-.2803,2.1118,-2.323;-3.0086,-1.9264,-1.2115;-.0708,-.2257,-1.6879;-2.5297,1.1757,.5042;3.6423,.3338,-.1783;2.9176,.962,.0575;1.9435,-1.7835,.1936;2.656,-1.121,.0335;3.811,.4825,-1.1168;2.378,-2.642,.2647;.01,-1.2011,-1.735;.7037,-1.4349,-1.0841;-2.287,-2.1224,-.6012;-1.4684,-1.8055,-1.0584;-2.617,1.9188,-.1347;-2.5506,2.722,.3962;.4946,-.2852,2.0893;.9306,-.9308,1.4997;-.4594,-.335,1.874;-2.2259,-.3152,1.4225;-2.8508,-.5392,2.1232;-2.3256,-1.0151,.7303;1.4952,1.8559,.6031;1.1129,1.1663,1.1902;.9113,1.8431,-.1829; 0.8804192 0.5658913 0.4996072 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= 306 RedAO= T EigKep= 2.29D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 314 314 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.327289753048 -688.327289753 1 6.859641960183e+02 -2.824599889936e+03 8.518820951169e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT69S Sat Oct 1 16:01:11 2022 -19.12983 -19.12876 -19.12868 -19.12533 -19.12255 -19.12245 -19.11249 -19.11190 -19.11096 -1.02815 -1.02233 -1.01951 -1.01234 -1.00879 -1.00541 -0.99900 -0.99297 -0.98865 -0.54498 -0.54308 -0.53810 -0.53154 -0.52828 -0.52709 -0.52457 -0.52398 -0.51751 -0.43638 -0.42894 -0.42679 -0.40444 -0.40209 -0.38900 -0.38711 -0.38474 -0.36745 -0.33109 -0.32939 -0.32757 -0.32432 -0.32307 -0.32230 -0.31546 -0.31448 -0.31115 0.00369 0.03428 0.04570 0.05686 0.07010 0.07855 0.08735 0.10283 0.11090 0.11586 0.12735 0.13039 0.13763 0.14218 0.14617 0.15246 0.15950 0.16175 0.17021 0.17761 0.18295 0.19096 0.19517 0.20485 0.20828 0.21461 0.22069 0.22961 0.23341 0.23488 0.24353 0.24589 0.25784 0.26115 0.26867 0.27646 0.27952 0.28261 0.28438 0.28804 0.29164 0.29888 0.30361 0.30628 0.33639 0.36484 0.36904 0.38995 0.40075 0.44549 0.45758 0.46756 0.47648 0.49831 0.50482 0.52027 0.52669 0.53800 0.55034 0.56755 0.57217 0.57889 0.58938 0.59468 0.60228 0.62480 0.63387 0.64043 0.65107 0.65786 0.68471 0.69991 0.93025 0.94749 0.95983 0.97066 0.97186 0.98851 0.99441 0.99835 1.02138 1.02469 1.04246 1.04562 1.05621 1.06517 1.06951 1.07179 1.07846 1.08667 1.08865 1.10087 1.10747 1.11992 1.12036 1.12455 1.13890 1.15044 1.16963 1.22122 1.22652 1.23855 1.25852 1.27055 1.27735 1.28605 1.30934 1.31525 1.32470 1.33256 1.35019 1.35577 1.36091 1.38096 1.38862 1.40819 1.41050 1.42309 1.43540 1.45053 1.46678 1.47563 1.47842 1.50512 1.54703 1.57347 1.57762 1.59585 1.61172 1.62302 1.63288 1.64576 1.65424 1.68831 1.70192 1.71741 1.72045 1.72608 1.75416 1.77843 1.78089 1.82305 1.84874 1.85804 2.01256 2.02119 2.02920 2.04838 2.05088 2.07157 2.20406 2.26538 2.28606 2.29519 2.31144 2.32310 2.33653 2.36109 2.39107 2.39625 2.44278 2.47198 2.55075 2.57440 2.58515 2.60345 2.61211 2.61485 2.68770 2.69395 2.71572 2.73154 2.73589 2.75306 2.76136 2.77743 2.79204 2.81282 2.86216 2.87431 3.06335 3.06727 3.07410 3.08597 3.09174 3.09886 3.11356 3.11995 3.12621 3.13229 3.14203 3.14598 3.14786 3.15687 3.16448 3.16835 3.18259 3.20632 3.30294 3.30634 3.31228 3.31518 3.32208 3.32501 3.34061 3.35874 3.37115 3.68381 3.68688 3.69992 3.70717 3.72726 3.72756 3.73605 3.74670 3.76826 3.90506 3.90854 3.91156 3.92129 3.92673 3.93695 3.94428 3.95240 3.97117 5.00416 5.00961 5.01214 5.01988 5.03071 5.04260 5.05316 5.06095 5.07590 5.35252 5.38592 5.40386 5.41388 5.43219 5.45630 5.45759 5.49221 5.51753 5.64958 5.65353 5.66113 5.67175 5.67731 5.68023 5.71388 5.73846 5.78772 49.87239 49.88084 49.89176 49.91460 49.92561 49.93504 49.93612 49.94415 49.97280 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.762105 0.429942 0.340751 0.312870 0.384358 0.406830 -0.736757 0.409710 -0.762064 0.411274 0.316651 0.348152 -0.775690 0.398848 -0.744739 0.421610 -0.729697 0.318816 -0.759431 0.370647 0.389603 -0.752023 0.339296 0.432399 -0.756544 0.368286 0.379008 0.00000 -4.0161 0.5438 -3.0634 5.0803 -55.3025 -58.5667 -62.6752 -10.9319 -15.3076 -9.4992 3.5457 0.2814 -3.8270 -10.9319 -15.3076 -9.4992 -52.5449 14.4560 -22.5144 4.0251 -37.0921 -12.4862 -25.6236 20.6307 -6.0808 -17.9969 -1620.5179 -792.6009 -610.5178 4.4745 -168.5815 -191.7058 -53.5376 -61.7043 -65.0258 -359.9871 -255.7732 -213.2951 4.7423 -23.8873 19.8618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 01-Oct-2022 0 Wavefunction 9Agua-solo CONF158 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3272898 RMSD=1.284e-09 Dipole=-0.3169435,-1.9451379,0.3330204 Quadrupole=-4.3766094,-1.8022068,6.1788161,-9.6763441,6.7740858,9.1210531 PG=C01 [X(H18O9)] 0 1.3788557318 -1.4037368361 0.9391774421 0 1.2485460889 -1.9684962474 0.1394416196 0 1.9066483424 -1.9262297359 1.5555041788 0 -2.8353738593 -2.4897845132 0.0785147295 0 -0.2301215078 -0.7680330956 1.4922165511 0 0.2174548712 -2.1913706019 -1.761878347 0 1.5343753958 2.8686788146 1.6920997696 0 1.8750855705 2.1927958437 1.0575525446 0 -1.0398316733 2.2505183181 0.9860189997 0 -0.1721558474 2.573913948 1.324811075 0 1.7463203732 2.5231801326 2.5679602009 0 -1.7005821359 2.8970021451 1.2624986827 0 -1.1191365266 -0.4373906315 1.7381065686 0 -1.1134221281 0.5149216015 1.5088135983 0 -2.7840047947 -1.5444152197 -0.1093456169 0 -2.2005936798 -1.1715489552 0.5978671539 0 0.8965765394 -2.7826613462 -1.3654265932 0 1.6661172949 -2.7125604181 -1.9436720749 0 -0.1532100787 1.4995946703 -1.5806568858 0 -0.6027673194 1.7735498122 -0.7577170472 0 -0.5209237168 0.6189906531 -1.8004846018 0 -1.0956058298 -1.0693225915 -2.1802930955 0 -1.5296720824 -1.1933954444 -3.0334666421 0 -1.7767534055 -1.2734030524 -1.4923016853 0 2.2235645049 1.0046694814 -0.2021525865 0 1.4360005497 1.1651420671 -0.7680511538 0 2.0254210413 0.1522981983 0.2372550689 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3789,-1.4037,.9392;1.2485,-1.9685,.1394;1.9066,-1.9262,1.5555;-2.8354,-2.4898,.0785;-.2301,-.768,1.4922;.2175,-2.1914,-1.7619;1.5344,2.8687,1.6921;1.8751,2.1928,1.0576;-1.0398,2.2505,.986;-.1722,2.5739,1.3248;1.7463,2.5232,2.568;-1.7006,2.897,1.2625;-1.1191,-.4374,1.7381;-1.1134,.5149,1.5088;-2.784,-1.5444,-.1093;-2.2006,-1.1715,.5979;.8966,-2.7827,-1.3654;1.6661,-2.7126,-1.9437;-.1532,1.4996,-1.5807;-.6028,1.7735,-.7577;-.5209,.619,-1.8005;-1.0956,-1.0693,-2.1803;-1.5297,-1.1934,-3.0335;-1.7768,-1.2734,-1.4923;2.2236,1.0047,-.2022;1.436,1.1651,-.7681;2.0254,.1523,.2373; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF158 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 315 A 306 A 306 468 315 45 45 598.4403077367 27 27 27 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) -0.0246739266 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987680 0.000000 0.965102 1.562088 0.000000 4.436211 4.117506 4.998586 0.000000 1.816254 2.336144 2.431298 3.427874 0.000000 3.043833 2.174360 3.732118 3.577130 3.579853 0.000000 4.341038 5.088291 4.811278 7.100105 4.047107 6.266446 0.000000 3.632534 4.307184 4.149135 6.713680 3.658871 5.469721 0.987700 0.000000 4.382445 4.873751 5.143081 5.149564 3.165994 5.372345 2.739930 2.916366 0.000000 4.286730 4.904792 4.962453 5.855513 3.346639 5.690992 1.770321 2.099494 0.986015 0.000000 4.267158 5.130364 4.565963 7.233193 3.986933 6.581179 0.965102 1.551472 3.215513 2.286601 0.000000 5.299418 5.799283 6.030052 5.630901 3.955693 6.222319 3.263481 3.650111 0.964870 1.563444 3.704741 0.000000 2.795009 3.241286 3.377182 3.148339 0.979864 4.136764 4.239497 4.043068 2.792271 3.183636 4.202913 3.417961 0.000000 3.196433 3.690723 3.883584 3.746883 1.557712 4.448896 3.547478 3.456888 1.814118 2.271407 3.651441 2.465712 0.979544 0.000000 4.295183 4.062414 4.991967 0.965222 3.112891 3.486858 6.431875 6.085682 4.317810 5.083227 6.651101 4.773044 2.722199 3.106470 0.000000 3.603174 3.569572 4.284396 1.552552 2.201237 3.529220 5.609882 5.304836 3.634360 4.321053 5.754165 4.152692 1.734556 2.203622 0.989721 0.000000 2.728594 1.746819 3.207110 4.012256 3.673459 0.983872 6.457004 5.619918 5.883185 6.088716 6.659245 6.775677 4.381245 4.814084 4.081381 4.005330 0.000000 3.179050 2.251080 3.594497 4.939868 4.379753 1.550261 6.662314 5.754436 6.366899 6.481438 6.911891 7.285698 5.146798 5.482895 4.953070 4.877047 0.965129 0.000000 4.138372 4.117197 5.080826 5.085469 3.819765 3.713955 3.928520 3.399215 2.817412 3.097784 4.676213 3.525711 3.962211 3.381777 4.283904 4.009084 4.414305 4.602606 0.000000 4.111135 4.270265 5.033540 4.884653 3.414778 4.171534 3.430494 3.100117 1.859876 2.272209 4.140083 2.559026 3.374023 2.642362 4.023316 3.614452 4.834915 5.165221 0.976925 0.000000 3.899530 3.686384 4.861472 4.307180 3.584729 2.905998 4.635029 4.047975 3.270436 3.702815 5.277276 3.995347 3.741046 3.363531 3.558344 3.432115 3.710771 3.987842 0.979286 1.557905 0.000000 3.995734 3.418294 4.868676 3.185391 3.785124 1.777130 6.117196 5.472666 4.588026 5.139230 6.597615 5.286827 3.969099 4.014929 2.713895 2.991592 2.751059 3.222318 2.801251 3.216914 1.823435 0.000000 4.928050 4.287963 5.779619 3.615233 4.727745 2.380198 6.944049 6.308336 5.315708 5.918619 7.478037 5.934297 4.848504 4.870721 3.201101 3.692858 3.345864 3.702511 3.355220 3.852396 2.412998 0.965253 0.000000 3.985843 3.506876 4.825220 2.251161 3.399238 2.211832 6.185534 5.643777 4.370715 5.031173 6.581172 4.998700 3.401017 3.555954 1.732215 2.135139 3.072564 3.758759 3.214532 3.346906 2.291995 0.989416 1.562895 0.000000 2.795816 3.147549 3.432195 6.154904 3.468996 4.083123 2.745488 1.766335 3.689667 3.245554 3.194865 4.596200 4.125263 3.781896 5.619804 4.994911 4.178275 4.142636 2.791824 2.981272 3.199317 4.385359 5.189857 4.780862 0.000000 3.084969 3.267778 3.895767 5.685051 3.409097 3.706578 2.994004 2.140490 3.222507 2.991802 3.615182 4.118328 3.921436 3.479433 5.058067 4.533285 4.029018 4.058524 1.815978 2.127637 2.278981 3.660094 4.414750 4.097905 0.982980 0.000000 1.825373 2.260724 2.464177 5.534720 2.740330 3.571843 3.120324 2.204341 3.789320 3.446207 3.336340 4.740003 3.533911 3.405979 5.111707 4.443176 3.529429 3.618419 3.141090 3.244349 3.294550 4.132518 5.014698 4.413674 0.979223 1.543992 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2953,1.5692,-1.525;-1.1601,1.7506,-1.0838;-.2803,2.1118,-2.323;-3.0086,-1.9264,-1.2115;-.0708,-.2257,-1.6879;-2.5297,1.1757,.5042;3.6423,.3338,-.1783;2.9176,.962,.0575;1.9435,-1.7835,.1936;2.656,-1.121,.0335;3.811,.4825,-1.1168;2.378,-2.642,.2647;.01,-1.2011,-1.735;.7037,-1.4349,-1.0841;-2.287,-2.1224,-.6012;-1.4684,-1.8055,-1.0584;-2.617,1.9188,-.1347;-2.5506,2.722,.3962;.4946,-.2852,2.0893;.9306,-.9308,1.4997;-.4594,-.335,1.874;-2.2259,-.3152,1.4225;-2.8508,-.5392,2.1232;-2.3256,-1.0151,.7303;1.4952,1.8559,.6031;1.1129,1.1663,1.1902;.9113,1.8431,-.1829; 0.8804192 0.5658913 0.4996072 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= 306 RedAO= T EigKep= 2.29D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 314 314 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.327289753049 -688.327289753 1 6.859641960183e+02 -2.824599889936e+03 8.518820951169e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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 7.7194 160.61 0.0300 0.000 44 46 0.11900 45 46 0.68082 -688.043606772 2 Singlet-A 7.7955 159.05 0.0545 0.000 43 46 0.29910 44 46 0.61532 45 46 -0.10798 3 Singlet-A 7.8255 158.44 0.0225 0.000 43 46 0.61958 44 46 -0.28752 4 Singlet-A 7.9674 155.61 0.0512 0.000 40 46 -0.15713 41 46 -0.15101 42 46 0.63022 42 47 0.10263 5 Singlet-A 8.0044 154.90 0.0256 0.000 40 46 0.36722 40 47 0.13500 41 46 0.50636 42 46 0.21423 6 Singlet-A 8.0538 153.95 0.0043 0.000 39 46 -0.15539 40 46 0.52487 41 46 -0.34671 41 47 0.19551 7 Singlet-A 8.1125 152.83 0.0903 0.000 39 46 0.64588 41 46 -0.15599 8 Singlet-A 8.1840 151.50 0.1280 0.000 37 46 -0.19720 37 47 -0.12647 38 46 0.63272 9 Singlet-A 8.2307 150.64 0.2096 0.000 37 46 0.63848 38 46 0.18415 38 47 -0.12957 10 Singlet-A 8.6637 143.11 0.0079 0.000 45 47 0.67966 11 Singlet-A 8.7525 141.66 0.0121 0.000 43 47 -0.13743 44 47 0.65742 12 Singlet-A 8.7786 141.23 0.0128 0.000 43 47 0.65910 44 47 0.15199 13 Singlet-A 8.8972 139.35 0.0157 0.000 40 46 -0.14342 40 47 -0.19781 41 46 0.17626 41 47 0.54478 42 47 0.16271 43 47 0.12723 45 47 0.10084 14 Singlet-A 8.9311 138.82 0.0238 0.000 38 46 -0.12250 38 47 -0.11699 39 47 -0.11520 40 47 0.13236 41 47 -0.14176 42 46 -0.11053 42 47 0.47808 43 48 -0.17122 44 48 -0.17582 45 48 -0.19645 15 Singlet-A 8.9709 138.21 0.0093 0.000 36 46 -0.11575 40 47 -0.13987 42 47 0.24042 45 48 0.58561 16 Singlet-A 8.9886 137.93 0.0201 0.000 40 46 -0.12562 40 47 0.43251 41 46 -0.10768 41 47 0.16620 42 48 -0.18620 42 49 -0.10548 44 48 -0.25290 45 48 0.23399 17 Singlet-A 9.0190 137.47 0.0037 0.000 37 47 0.15731 38 46 0.11680 38 47 0.32288 39 47 0.42428 42 46 -0.13077 42 47 0.18608 42 48 -0.13633 43 48 0.10876 18 Singlet-A 9.0422 137.12 0.0097 0.000 40 47 0.26225 41 47 0.10458 42 47 0.16288 42 48 -0.14267 43 48 0.24932 44 48 0.51389 19 Singlet-A 9.0718 136.67 0.0039 0.000 38 47 -0.26591 40 48 0.10666 41 48 0.10841 43 48 0.47644 44 48 -0.30429 20 Singlet-A 9.1121 136.07 0.0250 0.000 38 47 -0.35910 39 47 0.39439 40 48 0.11174 42 49 0.11489 43 48 -0.31063 PT2704.700S Sat Oct 1 16:06:53 2022 -19.12983 -19.12876 -19.12868 -19.12533 -19.12255 -19.12245 -19.11249 -19.11190 -19.11096 -1.02815 -1.02233 -1.01951 -1.01234 -1.00879 -1.00541 -0.99900 -0.99297 -0.98865 -0.54498 -0.54308 -0.53810 -0.53154 -0.52828 -0.52709 -0.52457 -0.52398 -0.51751 -0.43638 -0.42894 -0.42679 -0.40444 -0.40209 -0.38900 -0.38711 -0.38474 -0.36745 -0.33109 -0.32939 -0.32757 -0.32432 -0.32307 -0.32230 -0.31546 -0.31448 -0.31115 0.00369 0.03428 0.04570 0.05686 0.07010 0.07855 0.08735 0.10283 0.11090 0.11586 0.12735 0.13039 0.13763 0.14218 0.14617 0.15246 0.15950 0.16175 0.17021 0.17761 0.18295 0.19096 0.19517 0.20485 0.20828 0.21461 0.22069 0.22961 0.23341 0.23488 0.24353 0.24589 0.25784 0.26115 0.26867 0.27646 0.27952 0.28261 0.28438 0.28804 0.29164 0.29888 0.30361 0.30628 0.33639 0.36484 0.36904 0.38995 0.40075 0.44549 0.45758 0.46756 0.47648 0.49831 0.50482 0.52027 0.52669 0.53800 0.55034 0.56755 0.57217 0.57889 0.58938 0.59468 0.60228 0.62480 0.63387 0.64043 0.65107 0.65786 0.68471 0.69991 0.93025 0.94749 0.95983 0.97066 0.97186 0.98851 0.99441 0.99835 1.02138 1.02469 1.04246 1.04562 1.05621 1.06517 1.06951 1.07179 1.07846 1.08667 1.08865 1.10087 1.10747 1.11992 1.12036 1.12455 1.13890 1.15044 1.16963 1.22122 1.22652 1.23855 1.25852 1.27055 1.27735 1.28605 1.30934 1.31525 1.32470 1.33256 1.35019 1.35577 1.36091 1.38096 1.38862 1.40819 1.41050 1.42309 1.43540 1.45053 1.46678 1.47563 1.47842 1.50512 1.54703 1.57347 1.57762 1.59585 1.61172 1.62302 1.63288 1.64576 1.65424 1.68831 1.70192 1.71741 1.72045 1.72608 1.75416 1.77843 1.78089 1.82305 1.84874 1.85804 2.01256 2.02119 2.02920 2.04838 2.05088 2.07157 2.20406 2.26538 2.28606 2.29519 2.31144 2.32310 2.33653 2.36109 2.39107 2.39625 2.44278 2.47198 2.55075 2.57440 2.58515 2.60345 2.61211 2.61485 2.68770 2.69395 2.71572 2.73154 2.73589 2.75306 2.76136 2.77743 2.79204 2.81282 2.86216 2.87431 3.06335 3.06727 3.07410 3.08597 3.09174 3.09886 3.11356 3.11995 3.12621 3.13229 3.14203 3.14598 3.14786 3.15687 3.16448 3.16835 3.18259 3.20632 3.30294 3.30634 3.31228 3.31518 3.32208 3.32501 3.34061 3.35874 3.37115 3.68381 3.68688 3.69992 3.70717 3.72726 3.72756 3.73605 3.74670 3.76826 3.90506 3.90854 3.91156 3.92129 3.92673 3.93695 3.94428 3.95240 3.97117 5.00416 5.00961 5.01214 5.01988 5.03071 5.04260 5.05316 5.06095 5.07590 5.35252 5.38592 5.40386 5.41388 5.43219 5.45630 5.45759 5.49221 5.51753 5.64958 5.65353 5.66113 5.67175 5.67731 5.68023 5.71388 5.73846 5.78772 49.87239 49.88084 49.89176 49.91460 49.92561 49.93504 49.93612 49.94415 49.97280 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.762105 0.429942 0.340751 0.312870 0.384358 0.406830 -0.736757 0.409710 -0.762064 0.411274 0.316651 0.348152 -0.775690 0.398848 -0.744739 0.421610 -0.729697 0.318816 -0.759431 0.370647 0.389603 -0.752023 0.339296 0.432399 -0.756544 0.368286 0.379008 -0.00000 -4.0161 0.5438 -3.0634 5.0803 -55.3025 -58.5667 -62.6752 -10.9319 -15.3076 -9.4992 3.5457 0.2814 -3.8270 -10.9319 -15.3076 -9.4992 -52.5449 14.4560 -22.5144 4.0251 -37.0921 -12.4862 -25.6236 20.6307 -6.0808 -17.9969 -1620.5179 -792.6009 -610.5178 4.4745 -168.5815 -191.7058 -53.5376 -61.7043 -65.0258 -359.9871 -255.7732 -213.2951 4.7423 -23.8873 19.8618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF158 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3272898 RMSD=1.284e-09 PG=C01 [X(H18O9)] 0 1.3788557318 -1.4037368361 0.9391774421 0 1.2485460889 -1.9684962474 0.1394416196 0 1.9066483424 -1.9262297359 1.5555041788 0 -2.8353738593 -2.4897845132 0.0785147295 0 -0.2301215078 -0.7680330956 1.4922165511 0 0.2174548712 -2.1913706019 -1.761878347 0 1.5343753958 2.8686788146 1.6920997696 0 1.8750855705 2.1927958437 1.0575525446 0 -1.0398316733 2.2505183181 0.9860189997 0 -0.1721558474 2.573913948 1.324811075 0 1.7463203732 2.5231801326 2.5679602009 0 -1.7005821359 2.8970021451 1.2624986827 0 -1.1191365266 -0.4373906315 1.7381065686 0 -1.1134221281 0.5149216015 1.5088135983 0 -2.7840047947 -1.5444152197 -0.1093456169 0 -2.2005936798 -1.1715489552 0.5978671539 0 0.8965765394 -2.7826613462 -1.3654265932 0 1.6661172949 -2.7125604181 -1.9436720749 0 -0.1532100787 1.4995946703 -1.5806568858 0 -0.6027673194 1.7735498122 -0.7577170472 0 -0.5209237168 0.6189906531 -1.8004846018 0 -1.0956058298 -1.0693225915 -2.1802930955 0 -1.5296720824 -1.1933954444 -3.0334666421 0 -1.7767534055 -1.2734030524 -1.4923016853 0 2.2235645049 1.0046694814 -0.2021525865 0 1.4360005497 1.1651420671 -0.7680511538 0 2.0254210413 0.1522981983 0.2372550689 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3789,-1.4037,.9392;1.2485,-1.9685,.1394;1.9066,-1.9262,1.5555;-2.8354,-2.4898,.0785;-.2301,-.768,1.4922;.2175,-2.1914,-1.7619;1.5344,2.8687,1.6921;1.8751,2.1928,1.0576;-1.0398,2.2505,.986;-.1722,2.5739,1.3248;1.7463,2.5232,2.568;-1.7006,2.897,1.2625;-1.1191,-.4374,1.7381;-1.1134,.5149,1.5088;-2.784,-1.5444,-.1093;-2.2006,-1.1715,.5979;.8966,-2.7827,-1.3654;1.6661,-2.7126,-1.9437;-.1532,1.4996,-1.5807;-.6028,1.7735,-.7577;-.5209,.619,-1.8005;-1.0956,-1.0693,-2.1803;-1.5297,-1.1934,-3.0335;-1.7768,-1.2734,-1.4923;2.2236,1.0047,-.2022;1.436,1.1651,-.7681;2.0254,.1523,.2373; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF158 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 567 A 513 A 513 720 567 45 45 598.4403077367 27 27 27 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) -0.0246739266 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987680 0.000000 0.965102 1.562088 0.000000 4.436211 4.117506 4.998586 0.000000 1.816254 2.336144 2.431298 3.427874 0.000000 3.043833 2.174360 3.732118 3.577130 3.579853 0.000000 4.341038 5.088291 4.811278 7.100105 4.047107 6.266446 0.000000 3.632534 4.307184 4.149135 6.713680 3.658871 5.469721 0.987700 0.000000 4.382445 4.873751 5.143081 5.149564 3.165994 5.372345 2.739930 2.916366 0.000000 4.286730 4.904792 4.962453 5.855513 3.346639 5.690992 1.770321 2.099494 0.986015 0.000000 4.267158 5.130364 4.565963 7.233193 3.986933 6.581179 0.965102 1.551472 3.215513 2.286601 0.000000 5.299418 5.799283 6.030052 5.630901 3.955693 6.222319 3.263481 3.650111 0.964870 1.563444 3.704741 0.000000 2.795009 3.241286 3.377182 3.148339 0.979864 4.136764 4.239497 4.043068 2.792271 3.183636 4.202913 3.417961 0.000000 3.196433 3.690723 3.883584 3.746883 1.557712 4.448896 3.547478 3.456888 1.814118 2.271407 3.651441 2.465712 0.979544 0.000000 4.295183 4.062414 4.991967 0.965222 3.112891 3.486858 6.431875 6.085682 4.317810 5.083227 6.651101 4.773044 2.722199 3.106470 0.000000 3.603174 3.569572 4.284396 1.552552 2.201237 3.529220 5.609882 5.304836 3.634360 4.321053 5.754165 4.152692 1.734556 2.203622 0.989721 0.000000 2.728594 1.746819 3.207110 4.012256 3.673459 0.983872 6.457004 5.619918 5.883185 6.088716 6.659245 6.775677 4.381245 4.814084 4.081381 4.005330 0.000000 3.179050 2.251080 3.594497 4.939868 4.379753 1.550261 6.662314 5.754436 6.366899 6.481438 6.911891 7.285698 5.146798 5.482895 4.953070 4.877047 0.965129 0.000000 4.138372 4.117197 5.080826 5.085469 3.819765 3.713955 3.928520 3.399215 2.817412 3.097784 4.676213 3.525711 3.962211 3.381777 4.283904 4.009084 4.414305 4.602606 0.000000 4.111135 4.270265 5.033540 4.884653 3.414778 4.171534 3.430494 3.100117 1.859876 2.272209 4.140083 2.559026 3.374023 2.642362 4.023316 3.614452 4.834915 5.165221 0.976925 0.000000 3.899530 3.686384 4.861472 4.307180 3.584729 2.905998 4.635029 4.047975 3.270436 3.702815 5.277276 3.995347 3.741046 3.363531 3.558344 3.432115 3.710771 3.987842 0.979286 1.557905 0.000000 3.995734 3.418294 4.868676 3.185391 3.785124 1.777130 6.117196 5.472666 4.588026 5.139230 6.597615 5.286827 3.969099 4.014929 2.713895 2.991592 2.751059 3.222318 2.801251 3.216914 1.823435 0.000000 4.928050 4.287963 5.779619 3.615233 4.727745 2.380198 6.944049 6.308336 5.315708 5.918619 7.478037 5.934297 4.848504 4.870721 3.201101 3.692858 3.345864 3.702511 3.355220 3.852396 2.412998 0.965253 0.000000 3.985843 3.506876 4.825220 2.251161 3.399238 2.211832 6.185534 5.643777 4.370715 5.031173 6.581172 4.998700 3.401017 3.555954 1.732215 2.135139 3.072564 3.758759 3.214532 3.346906 2.291995 0.989416 1.562895 0.000000 2.795816 3.147549 3.432195 6.154904 3.468996 4.083123 2.745488 1.766335 3.689667 3.245554 3.194865 4.596200 4.125263 3.781896 5.619804 4.994911 4.178275 4.142636 2.791824 2.981272 3.199317 4.385359 5.189857 4.780862 0.000000 3.084969 3.267778 3.895767 5.685051 3.409097 3.706578 2.994004 2.140490 3.222507 2.991802 3.615182 4.118328 3.921436 3.479433 5.058067 4.533285 4.029018 4.058524 1.815978 2.127637 2.278981 3.660094 4.414750 4.097905 0.982980 0.000000 1.825373 2.260724 2.464177 5.534720 2.740330 3.571843 3.120324 2.204341 3.789320 3.446207 3.336340 4.740003 3.533911 3.405979 5.111707 4.443176 3.529429 3.618419 3.141090 3.244349 3.294550 4.132518 5.014698 4.413674 0.979223 1.543992 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2953,1.5692,-1.525;-1.1601,1.7506,-1.0838;-.2803,2.1118,-2.323;-3.0086,-1.9264,-1.2115;-.0708,-.2257,-1.6879;-2.5297,1.1757,.5042;3.6423,.3338,-.1783;2.9176,.962,.0575;1.9435,-1.7835,.1936;2.656,-1.121,.0335;3.811,.4825,-1.1168;2.378,-2.642,.2647;.01,-1.2011,-1.735;.7037,-1.4349,-1.0841;-2.287,-2.1224,-.6012;-1.4684,-1.8055,-1.0584;-2.617,1.9188,-.1347;-2.5506,2.722,.3962;.4946,-.2852,2.0893;.9306,-.9308,1.4997;-.4594,-.335,1.874;-2.2259,-.3152,1.4225;-2.8508,-.5392,2.1232;-2.3256,-1.0151,.7303;1.4952,1.8559,.6031;1.1129,1.1663,1.1902;.9113,1.8431,-.1829; 0.8804192 0.5658913 0.4996072 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= 513 RedAO= T EigKep= 1.34D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 561 560 560 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.334413152829 -688.351408364116 -0.016995211288 -688.351482216580 -0.000073852464 -688.351495745107 -0.000013528527 -688.351503191383 -0.000007446276 -688.351503246731 -0.000000055348 -688.351503262723 -0.000000015992 -688.351503263022 -0.000000000299 -688.351503263 8 6.859042992821e+02 -2.824780194790e+03 8.520980831972e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT933.800S Sat Oct 1 16:08:56 2022 -19.12949 -19.12844 -19.12837 -19.12514 -19.12230 -19.12222 -19.11242 -19.11186 -19.11080 -1.02723 -1.02137 -1.01860 -1.01132 -1.00775 -1.00434 -0.99796 -0.99197 -0.98756 -0.54390 -0.54200 -0.53705 -0.53044 -0.52715 -0.52600 -0.52356 -0.52294 -0.51644 -0.43643 -0.42900 -0.42684 -0.40465 -0.40227 -0.38925 -0.38721 -0.38490 -0.36773 -0.33133 -0.32963 -0.32780 -0.32452 -0.32325 -0.32248 -0.31571 -0.31469 -0.31140 0.00261 0.03291 0.04400 0.05515 0.06834 0.07699 0.08571 0.10145 0.10981 0.11447 0.12653 0.12922 0.13635 0.14036 0.14407 0.15099 0.15726 0.16018 0.16877 0.17594 0.18040 0.18818 0.19180 0.20179 0.20483 0.21105 0.21590 0.22611 0.22745 0.23096 0.24039 0.24254 0.25503 0.25787 0.26483 0.27291 0.27565 0.28070 0.28129 0.28544 0.28821 0.29501 0.29968 0.30345 0.32405 0.34792 0.35166 0.37723 0.39000 0.42437 0.44275 0.44871 0.46141 0.47181 0.48455 0.48758 0.50366 0.50709 0.51674 0.52166 0.52743 0.53973 0.54584 0.55217 0.56420 0.57195 0.57396 0.57775 0.58021 0.59964 0.60202 0.61121 0.62341 0.63720 0.64141 0.65615 0.66667 0.67794 0.68061 0.69666 0.71407 0.72314 0.72501 0.73093 0.75201 0.75711 0.78658 0.79810 0.80317 0.80860 0.82764 0.83374 0.83787 0.84702 0.85295 0.86130 0.86643 0.87541 0.88104 0.89373 0.89910 0.90999 0.91304 0.91769 0.92749 0.93706 0.93963 0.95194 0.96048 0.96607 0.96955 0.97766 0.98652 0.99600 1.00097 1.00692 1.02163 1.02419 1.02846 1.03898 1.05108 1.05649 1.06195 1.06470 1.07678 1.08476 1.08732 1.09189 1.09541 1.10791 1.10950 1.11956 1.12929 1.13618 1.14903 1.15444 1.16056 1.16471 1.17428 1.18598 1.19695 1.22143 1.24898 1.25369 1.25707 1.26435 1.27529 1.29324 1.29978 1.31201 1.31826 1.34318 1.34412 1.34770 1.36459 1.37828 1.38539 1.39194 1.40977 1.42616 1.42720 1.44369 1.47085 1.47741 1.49585 1.50948 1.53241 1.54396 1.55277 1.56119 1.56761 1.57494 1.58228 1.58678 1.59565 1.61220 1.62376 1.62695 1.65281 1.67354 1.70175 1.72992 1.73472 1.74397 1.75705 1.80316 1.82337 1.85598 1.89247 1.90140 1.90996 1.96821 2.03712 2.06450 2.09385 2.14494 2.16394 2.20463 2.21883 2.22062 2.24262 2.24462 2.26423 2.27616 2.31727 2.32840 2.36310 2.68860 2.71331 2.72118 2.72256 2.73992 2.74812 2.75887 2.80138 2.80626 2.81756 2.83706 2.84996 2.86982 2.88516 2.90265 2.96323 2.98323 3.01741 3.09377 3.10521 3.11271 3.13806 3.15472 3.16756 3.17406 3.18677 3.21146 3.22067 3.23266 3.24641 3.27658 3.28003 3.28757 3.30169 3.31758 3.33779 3.34270 3.34819 3.35481 3.38230 3.39633 3.41314 3.42589 3.43383 3.44230 3.45337 3.46089 3.47033 3.47479 3.48556 3.49882 3.50529 3.51278 3.52432 3.52776 3.53530 3.54928 3.56546 3.58339 3.59643 3.61404 3.64591 3.66815 3.80700 3.82086 3.83168 3.84302 3.85151 3.85768 3.92967 3.95149 3.99994 4.01674 4.02631 4.02913 4.04898 4.05394 4.05652 4.10161 4.12232 4.14105 4.15025 4.15880 4.18094 4.20171 4.21458 4.22229 4.22977 4.26096 4.27107 4.33753 4.34559 4.36062 4.36548 4.37788 4.38182 4.40337 4.41130 4.44016 4.63939 4.64023 4.64324 4.64655 4.65230 4.65543 4.72305 4.75719 4.78197 4.84434 4.85238 4.86025 4.86443 4.87274 4.88179 4.89326 4.89689 4.91577 5.02390 5.03035 5.04427 5.04500 5.05566 5.06115 5.12125 5.14359 5.16010 5.17149 5.17972 5.20308 5.22087 5.22730 5.24124 5.26197 5.27295 5.27829 5.28285 5.29756 5.30510 5.30904 5.31361 5.31689 5.33330 5.35632 5.36127 5.36544 5.37075 5.38385 5.39561 5.39766 5.41001 5.41911 5.42287 5.43514 5.43924 5.45440 5.46207 5.47363 5.47939 5.48518 5.54360 5.56665 5.57617 5.57905 5.58370 5.58430 5.59071 5.59188 5.59676 5.60157 5.61596 5.62543 5.64601 5.66683 5.70059 5.71050 5.71431 5.72424 5.73199 5.75613 5.76684 5.78864 5.81521 5.81927 5.87105 5.90123 5.91099 5.94070 5.95653 5.97059 6.92216 6.93594 6.94047 6.96396 6.96887 6.98301 6.99674 7.00293 7.01775 7.02296 7.02827 7.03312 7.05150 7.06490 7.09279 7.12477 7.13771 7.17743 14.36463 14.36830 14.37715 14.37990 14.38415 14.38705 14.39241 14.39303 14.39407 14.39769 14.40288 14.41219 14.41348 14.41555 14.42811 14.44400 14.45397 14.45796 14.45840 14.46230 14.46749 14.46931 14.48090 14.49057 14.49458 14.50766 14.51569 14.66538 14.67055 14.67424 14.67636 14.68543 14.68858 14.69997 14.71034 14.71869 15.05098 15.05715 15.05958 15.06364 15.06471 15.06545 15.07562 15.07971 15.08560 50.00599 50.01549 50.02206 50.02608 50.03663 50.04660 50.06070 50.09365 50.09803 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.757137 0.480638 0.301240 0.293489 0.437857 0.488371 -0.803460 0.500159 -0.739696 0.455700 0.289372 0.308065 -0.894340 0.447905 -0.825216 0.519989 -0.795700 0.296235 -0.843110 0.400600 0.435196 -0.773932 0.297800 0.494890 -0.862646 0.429123 0.418607 -0.00000 -3.8835 0.5022 -2.9229 4.8864 -54.5948 -57.9055 -61.8789 -10.6012 -14.6375 -9.2433 3.5316 0.2209 -3.7525 -10.6012 -14.6375 -9.2433 -49.9126 13.5666 -21.4453 3.7859 -36.3580 -11.6164 -24.9332 20.5502 -6.0775 -17.0516 -1600.6092 -784.5621 -601.4855 3.9168 -160.8508 -186.2245 -52.1525 -60.0159 -63.0486 -356.9719 -255.2213 -212.3215 3.9640 -22.3154 19.6205 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 01-Oct-2022 0 Single Point 9Agua-solo CONF158 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3515033 RMSD=7.471e-09 Dipole=-0.3154622,-1.8708867,0.3099533 Quadrupole=-4.2712994,-1.5827358,5.8540352,-9.3409323,6.5574796,8.7959085 PG=C01 [X(H18O9)] 0 1.3788557318 -1.4037368361 0.9391774421 0 1.2485460889 -1.9684962474 0.1394416196 0 1.9066483424 -1.9262297359 1.5555041788 0 -2.8353738593 -2.4897845132 0.0785147295 0 -0.2301215078 -0.7680330956 1.4922165511 0 0.2174548712 -2.1913706019 -1.761878347 0 1.5343753958 2.8686788146 1.6920997696 0 1.8750855705 2.1927958437 1.0575525446 0 -1.0398316733 2.2505183181 0.9860189997 0 -0.1721558474 2.573913948 1.324811075 0 1.7463203732 2.5231801326 2.5679602009 0 -1.7005821359 2.8970021451 1.2624986827 0 -1.1191365266 -0.4373906315 1.7381065686 0 -1.1134221281 0.5149216015 1.5088135983 0 -2.7840047947 -1.5444152197 -0.1093456169 0 -2.2005936798 -1.1715489552 0.5978671539 0 0.8965765394 -2.7826613462 -1.3654265932 0 1.6661172949 -2.7125604181 -1.9436720749 0 -0.1532100787 1.4995946703 -1.5806568858 0 -0.6027673194 1.7735498122 -0.7577170472 0 -0.5209237168 0.6189906531 -1.8004846018 0 -1.0956058298 -1.0693225915 -2.1802930955 0 -1.5296720824 -1.1933954444 -3.0334666421 0 -1.7767534055 -1.2734030524 -1.4923016853 0 2.2235645049 1.0046694814 -0.2021525865 0 1.4360005497 1.1651420671 -0.7680511538 0 2.0254210413 0.1522981983 0.2372550689