Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF77 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:2.4977,-1.2645,-.0411;2.568,-.2804,-.0088;3.3989,-1.5986,-.0075;-3.7186,-.0452,.8429;-2.2343,-1.2337,-.168;-.2586,-1.5447,-1.4839;2.3866,1.4362,.0561;1.7798,1.5215,-.7112;-1.4545,1.9586,.059;-1.6766,2.8839,.198;1.785,1.4683,.8195;-.8698,1.7074,.8124;-1.5167,-1.9122,-.2154;-1.9593,-2.7631,-.2893;-3.3631,.0301,-.0482;-2.7479,.7939,-.0032;.499,-1.3192,-2.0568;1.2672,-1.4061,-1.4662;.4833,1.462,-1.9553;-.2414,1.6726,-1.3394;.4504,.4864,-2.0457;.3665,-1.5182,1.7775;-.3465,-1.7076,1.1347;1.1784,-1.5471,1.2384;.2732,1.1511,1.9564;.1714,1.4275,2.8723;.2687,.1598,1.962; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211464/Gau-12235.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211464/" 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 CONF77 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 R31 1 1 1 1 2 4 5 5 6 6 7 7 8 9 9 9 9 11 12 13 13 15 17 17 19 19 22 22 22 25 25 2 3 18 24 7 15 13 15 13 17 8 11 19 10 12 16 20 25 25 14 23 16 18 21 20 21 23 24 27 26 27 0.9872 0.9618 1.8881 1.8594 1.7274 0.9623 0.9888 1.6988 1.824 0.9763 0.982 0.9724 1.7978 0.9617 0.9862 1.7416 1.8733 1.9181 1.7101 0.9619 1.7983 0.9818 0.9729 1.8063 0.9741 0.9803 0.9784 0.975 1.6909 0.9621 0.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 2 2 2 3 3 18 2 2 8 10 10 10 12 12 16 7 5 5 5 6 6 14 4 4 5 6 6 18 8 8 20 23 23 24 11 11 11 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 11 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 18 24 18 24 24 8 11 11 12 16 20 16 20 20 25 6 14 23 14 23 23 5 16 16 18 21 21 20 21 21 24 27 27 12 26 27 26 27 27 106.1694 98.388 100.3426 127.6619 126.0162 92.6108 96.9967 97.3149 103.193 105.7653 118.4952 113.8511 107.292 98.4766 110.6179 161.347 113.3061 106.0674 110.9905 116.2399 92.8836 117.2445 104.6281 104.4765 99.534 103.6337 101.9145 96.1348 95.2657 96.9479 104.3886 103.7558 102.8053 97.9289 94.387 126.8819 99.9186 118.2123 109.0233 106.3461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 13 13 7 9 9 1 9 17 13 1 22 1 13 13 7 9 9 1 9 17 13 1 22 2 5 6 8 12 16 18 20 21 23 24 27 2 5 6 8 12 16 18 20 21 23 24 27 7 15 17 19 25 15 17 19 19 22 22 25 7 15 17 19 25 15 17 19 19 22 22 25 4 7 9 12 5 6 8 6 2 8 6 2 4 7 9 12 5 6 8 6 2 8 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.9401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1096 177.5046 172.5725 176.5842 171.3849 169.8167 176.6113 174.0699 171.9208 169.6422 173.0045 181.0636 181.0495 171.9497 187.5032 172.549 176.8878 191.4505 188.8759 181.1364 182.1547 190.8029 177.2451 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 18 18 24 24 2 2 3 3 24 24 2 2 3 3 18 18 2 2 11 11 10 10 12 12 20 20 10 10 12 12 16 16 10 10 10 16 16 16 20 20 20 6 6 14 14 23 23 5 5 14 14 23 23 2 8 7 7 7 5 5 6 6 14 14 6 6 18 18 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 7 7 11 11 11 13 13 13 13 13 13 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 15 15 15 15 15 15 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 11 11 25 25 25 22 22 22 22 22 22 19 19 19 19 25 25 25 25 25 25 8 11 8 11 8 11 6 21 6 21 6 21 23 27 23 27 23 27 20 21 20 21 4 5 4 5 4 5 8 21 8 21 8 21 11 26 27 11 26 27 11 26 27 4 16 4 16 4 16 18 21 18 21 18 21 25 25 12 26 27 24 27 24 27 24 27 8 20 8 20 11 12 26 11 12 26 131.0541 -125.2224 -2.9782 100.7452 -96.0349 7.6886 -104.9167 -2.9291 137.3056 -120.7068 -4.6031 97.3845 104.6645 1.5023 -136.7003 120.1376 6.3017 -96.8605 108.3466 3.6285 10.4848 -94.2333 -69.1504 -175.5382 51.0162 -55.3716 155.7034 49.3156 92.325 -170.6154 -17.9293 79.1303 -128.8494 -31.7898 -95.8325 40.645 163.0432 134.1082 -89.4143 32.9839 21.1161 157.5936 -80.0082 -155.9517 -48.6877 74.0007 -178.7352 -54.8988 52.3652 127.0715 29.0622 -107.3435 154.6472 13.9195 -84.0897 -55.4522 43.5361 -57.0717 172.3627 53.1275 -130.0564 -30.1127 -14.8823 85.0614 105.7848 -154.2715 98.8282 2.6054 -6.0346 -102.2574 -101.638 -5.214 125.3686 3.7406 100.1646 -129.2528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 614.7502056886 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= 2.51D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 20 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00228 0.00321 0.00399 0.00460 0.00479 0.00580 0.00680 0.00914 0.01109 0.01173 0.01271 0.01576 0.01671 0.01968 0.02195 0.02372 0.02737 0.03204 0.03264 0.03342 0.03833 0.03893 0.04069 0.04162 0.04303 0.04453 0.04680 0.04712 0.04808 0.05011 0.05035 0.05191 0.05268 0.05346 0.05441 0.05518 0.05626 0.05886 0.05981 0.06131 0.06399 0.06481 0.06570 0.06733 0.06874 0.06944 0.07049 0.07354 0.07497 0.07787 0.08032 0.08579 0.09002 0.09309 0.10988 0.12461 0.39052 0.40509 0.40971 0.46423 0.47829 0.48157 0.48354 0.48793 0.49277 0.50265 0.50558 0.51882 0.53377 0.55047 0.55070 0.55080 0.55171 0.60117 -9.06215498e-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 R31 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 A61 A62 A63 A64 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1.86474 1.82274 3.49873 3.47957 3.35543 1.82375 1.86610 3.29763 3.45164 1.84973 1.85581 1.84725 3.48487 1.82426 1.86302 3.32737 3.50185 3.52845 3.31920 1.82350 3.42920 1.86013 1.84667 3.44227 1.84784 1.85624 1.85154 1.84845 3.28831 1.82334 1.87105 1.86653 1.76911 1.77309 2.24872 2.23888 1.47689 1.69849 1.70631 1.80436 1.85162 2.02683 2.03701 1.89187 1.74852 1.88209 2.87943 1.97610 1.85557 1.95105 2.08404 1.47963 2.10186 1.91517 1.83677 1.77143 1.82352 1.81484 1.69728 1.63670 1.68613 1.82613 1.82554 1.84475 1.72263 1.59933 2.21468 1.75119 2.09070 1.90686 1.86158 2.88922 3.02371 3.07517 2.98968 3.03411 3.00523 2.97352 3.07440 3.02463 3.03665 3.03681 2.98921 3.17981 3.13155 3.05763 3.27879 3.00110 3.15344 3.25924 3.30154 3.14838 3.14988 3.33153 3.06877 2.24991 -2.22164 -0.15387 1.65776 -1.63659 0.17504 -1.84945 -0.02494 2.30085 -2.15783 -0.09121 1.73329 1.85838 -0.00142 -2.29736 2.12602 0.10422 -1.75558 1.97276 0.14417 0.25651 -1.57207 -1.05777 -3.04216 1.04752 -0.93687 2.90329 0.91889 1.63734 -2.96414 -0.32644 1.35527 -2.28283 -0.60113 -1.71384 0.65194 2.81217 2.32920 -1.58821 0.57202 0.40343 2.76921 -1.35374 -2.76733 -0.84341 1.17669 3.10061 -1.17338 0.75054 2.15437 0.40770 -1.89681 2.63970 0.22231 -1.52436 -0.94852 0.78758 -1.08159 2.93260 0.83671 -2.19582 -0.41380 -0.23662 1.54540 1.86713 -2.63403 1.75705 0.10754 -0.09867 -1.74818 -1.76475 -0.13838 2.19222 0.09879 1.72516 -2.22742 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 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 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 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0.00004 0.00001 0.00010 -0.00007 -0.00010 -0.00001 0.00003 -0.00000 0.00009 0.00025 0.00021 0.00029 0.00025 0.00023 0.00019 -0.00004 0.00001 -0.00010 -0.00005 -0.00009 -0.00005 0.00005 0.00014 -0.00010 -0.00013 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 -0.00008 -0.00008 -0.00011 0.00006 -0.00008 0.00010 -0.00001 0.00006 0.00009 -0.00002 0.00006 0.00008 -0.00000 -0.00001 -0.00070 -0.00001 -0.00034 -0.00002 -0.00002 0.00009 -0.00008 -0.00000 -0.00005 0.00002 0.00025 -0.00001 -0.00001 -0.00013 -0.00012 -0.00048 -0.00017 -0.00001 -0.00016 -0.00001 0.00004 -0.00047 -0.00002 0.00003 -0.00000 -0.00002 0.00029 -0.00001 -0.00004 0.00002 -0.00027 -0.00017 -0.00039 0.00022 0.00054 0.00042 0.00018 0.00006 -0.00002 -0.00025 0.00068 0.00007 0.00020 -0.00060 0.00003 -0.00049 -0.00008 0.00007 0.00010 0.00009 0.00030 -0.00026 0.00001 -0.00002 -0.00002 -0.00002 -0.00017 -0.00022 -0.00002 0.00003 -0.00003 -0.00024 -0.00006 -0.00018 -0.00041 -0.00011 0.00047 0.00022 -0.00001 0.00004 0.00026 0.00007 0.00006 0.00011 0.00010 0.00059 0.00005 -0.00004 0.00012 -0.00042 0.00006 0.00008 -0.00013 0.00020 0.00051 0.00005 -0.00009 0.00032 0.00011 -0.00012 0.00005 -0.00001 0.00000 -0.00070 -0.00058 0.00005 0.00017 -0.00047 -0.00035 0.00009 0.00010 0.00046 0.00047 -0.00003 -0.00002 -0.00006 0.00023 0.00005 0.00033 0.00015 0.00043 0.00011 0.00010 -0.00008 -0.00010 0.00053 0.00082 0.00034 0.00063 0.00034 0.00063 0.00003 -0.00005 -0.00028 -0.00036 -0.00027 -0.00035 -0.00073 -0.00117 -0.00058 -0.00043 -0.00087 -0.00027 0.00012 -0.00032 0.00027 -0.00038 -0.00041 0.00006 0.00004 -0.00035 -0.00037 -0.00014 0.00001 -0.00075 -0.00059 -0.00028 -0.00012 0.00044 0.00094 -0.00052 -0.00074 -0.00035 0.00042 0.00032 -0.00006 -0.00017 0.00020 0.00009 -0.00033 -0.00010 -0.00026 -0.00003 0.00021 0.00002 0.00078 0.00013 -0.00006 0.00069 1.86473 1.82273 3.49803 3.47956 3.35508 1.82373 1.86609 3.29771 3.45156 1.84973 1.85576 1.84726 3.48512 1.82424 1.86301 3.32724 3.50173 3.52798 3.31903 1.82349 3.42905 1.86012 1.84670 3.44180 1.84781 1.85626 1.85154 1.84843 3.28860 1.82333 1.87100 1.86655 1.76885 1.77292 2.24833 2.23910 1.47743 1.69891 1.70649 1.80442 1.85160 2.02658 2.03768 1.89194 1.74871 1.88149 2.87946 1.97561 1.85550 1.95112 2.08414 1.47972 2.10216 1.91491 1.83679 1.77141 1.82350 1.81481 1.69711 1.63648 1.68612 1.82617 1.82551 1.84452 1.72257 1.59915 2.21427 1.75108 2.09117 1.90708 1.86157 2.88926 3.02397 3.07524 2.98974 3.03422 3.00533 2.97411 3.07445 3.02459 3.03678 3.03639 2.98927 3.17989 3.13141 3.05783 3.27930 3.00115 3.15335 3.25956 3.30165 3.14826 3.14993 3.33152 3.06877 2.24921 -2.22222 -0.15383 1.65793 -1.63706 0.17469 -1.84935 -0.02484 2.30131 -2.15737 -0.09124 1.73327 1.85833 -0.00119 -2.29731 2.12635 0.10437 -1.75515 1.97287 0.14428 0.25643 -1.57217 -1.05724 -3.04134 1.04786 -0.93625 2.90363 0.91952 1.63738 -2.96419 -0.32672 1.35490 -2.28310 -0.60148 -1.71457 0.65077 2.81160 2.32876 -1.58908 0.57175 0.40355 2.76889 -1.35347 -2.76771 -0.84382 1.17676 3.10065 -1.17372 0.75017 2.15423 0.40770 -1.89756 2.63911 0.22204 -1.52449 -0.94808 0.78851 -1.08211 2.93186 0.83637 -2.19540 -0.41349 -0.23668 1.54523 1.86733 -2.63394 1.75672 0.10744 -0.09892 -1.74820 -1.76454 -0.13836 2.19300 0.09891 1.72509 -2.22673 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001716 0.000348 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.530944e-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 R31 1 1 1 1 2 4 5 5 6 6 7 7 8 9 9 9 9 11 12 13 13 15 17 17 19 19 22 22 22 25 25 2 3 18 24 7 15 13 15 13 17 8 11 19 10 12 16 20 25 25 14 23 16 18 21 20 21 23 24 27 26 27 0.9868 0.9646 1.8514 1.8413 1.7756 0.9651 0.9875 1.745 1.8265 0.9788 0.9821 0.9775 1.8441 0.9654 0.9859 1.7608 1.8531 1.8672 1.7564 0.965 1.8147 0.9843 0.9772 1.8216 0.9778 0.9823 0.9798 0.9782 1.7401 0.9649 0.9901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 2 2 2 3 3 18 2 2 8 10 10 10 12 12 16 7 5 5 5 6 6 14 4 4 5 6 6 18 8 8 20 23 23 24 11 11 11 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 11 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 18 24 18 24 24 8 11 11 12 16 20 16 20 20 25 6 14 23 14 23 23 5 16 16 18 21 21 20 21 21 24 27 27 12 26 27 26 27 27 106.9445 101.3627 101.5908 128.8423 128.2785 84.6195 97.3164 97.7645 103.3823 106.09 116.1289 116.7118 108.3963 100.1827 107.8358 164.9792 113.222 106.3165 111.7866 119.4066 84.7766 120.4279 109.731 105.2394 101.4956 104.4799 103.9824 97.247 93.7758 96.6083 104.6298 104.5955 105.6965 98.6995 91.6346 126.8916 100.3358 119.7882 109.2551 106.6608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 13 13 7 9 9 1 9 17 13 1 22 1 13 13 7 9 9 1 9 17 13 1 2 5 6 8 12 16 18 20 21 23 24 27 2 5 6 8 12 16 18 20 21 23 24 7 15 17 19 25 15 17 19 19 22 22 25 7 15 17 19 25 15 17 19 19 22 22 4 7 9 12 5 6 8 6 2 8 6 2 4 7 9 12 5 6 8 6 2 8 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.54 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.2459 176.1941 171.2958 173.8415 172.1867 170.3702 176.1503 173.2986 173.9875 173.9963 171.2689 182.1897 179.4243 175.1893 187.8611 171.9506 180.6787 186.7408 189.1643 180.3888 180.4751 190.8825 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 3 18 18 24 24 2 2 3 3 24 24 2 2 3 3 18 18 2 2 11 11 10 10 12 12 20 20 10 10 12 12 16 16 10 10 10 16 16 16 20 20 20 6 6 14 14 23 23 5 5 14 14 23 23 2 8 7 7 7 5 5 6 6 14 14 6 6 18 18 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 7 7 11 11 11 13 13 13 13 13 13 17 17 17 17 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 15 15 15 15 15 15 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 11 11 25 25 25 22 22 22 22 22 22 19 19 19 19 25 25 25 25 25 8 11 8 11 8 11 6 21 6 21 6 21 23 27 23 27 23 27 20 21 20 21 4 5 4 5 4 5 8 21 8 21 8 21 11 26 27 11 26 27 11 26 27 4 16 4 16 4 16 18 21 18 21 18 21 25 25 12 26 27 24 27 24 27 24 27 8 20 8 20 11 12 26 11 12 128.9104 -127.2908 -8.8163 94.9825 -93.7696 10.0292 -105.9654 -1.429 131.8288 -123.6348 -5.226 99.3105 106.4774 -0.0814 -131.629 121.8122 5.9714 -100.5874 113.0306 8.2606 14.697 -90.073 -60.6055 -174.303 60.0186 -53.6789 166.346 52.6485 93.8129 -169.8328 -18.7034 77.651 -130.7964 -34.442 -98.1957 37.3534 161.1258 133.4531 -90.9978 32.7746 23.1147 158.6639 -77.5638 -158.5562 -48.3238 67.4196 177.652 -67.2296 43.0028 123.4363 23.3593 -108.6793 151.2437 12.7375 -87.3395 -54.3464 45.1248 -61.9705 168.0253 47.9402 -125.8115 -23.7091 -13.5575 88.5449 106.9786 -150.919 100.6716 6.1617 -5.6532 -100.1632 -101.1128 -7.9287 125.6051 5.6601 98.8442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0264301395 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:2.4977,-1.2645,-.0411;2.568,-.2804,-.0088;3.3989,-1.5986,-.0075;-3.7186,-.0452,.8429;-2.2343,-1.2337,-.168;-.2586,-1.5447,-1.4839;2.3866,1.4362,.0562;1.7798,1.5215,-.7112;-1.4545,1.9586,.059;-1.6766,2.8839,.198;1.785,1.4683,.8195;-.8698,1.7074,.8124;-1.5167,-1.9122,-.2154;-1.9593,-2.7631,-.2893;-3.3631,.0301,-.0482;-2.7479,.7939,-.0032;.499,-1.3192,-2.0568;1.2672,-1.4061,-1.4661;.4833,1.462,-1.9553;-.2414,1.6726,-1.3394;.4504,.4864,-2.0457;.3665,-1.5182,1.7775;-.3465,-1.7076,1.1347;1.1784,-1.5471,1.2384;.2732,1.1511,1.9564;.1714,1.4275,2.8723;.2687,.1598,1.962; 0.000000 0.987171 0.000000 0.961785 1.558312 0.000000 6.396142 6.348396 7.334574 0.000000 4.733797 4.898588 5.647336 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0.6428613 0.5720866 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= 2.67D-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 1.72146116e+00 -2.60376552e-01 2.98374330e+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 -0.002667854 -0.001379844 -0.000468471 0.000801429 0.001215494 0.000340858 0.002612452 -0.001489140 0.000028099 -0.002177160 -0.000427894 0.002711641 -0.000605354 0.000152014 -0.000018434 -0.002506625 -0.001035372 0.001821262 0.002548979 0.000725134 -0.000178029 -0.000672907 0.000644535 -0.001777019 0.000128257 -0.001996139 -0.002904557 -0.001377571 0.003485916 0.000198070 -0.002492189 0.000215159 0.002848038 0.001295230 -0.000089191 0.001249699 0.002430326 0.000836948 -0.000246290 -0.001451194 -0.002930211 -0.000288536 -0.001706340 -0.000942237 -0.002131631 0.002212259 0.002514863 0.000002494 0.000076381 0.000783147 -0.002985779 0.002904210 -0.000545825 0.002348933 0.001609666 0.001493119 -0.001827106 -0.002676427 0.001210217 0.002049186 -0.000237484 -0.002132073 -0.000879266 -0.000240378 -0.000695216 0.002410834 -0.001914582 -0.000757389 -0.001830229 0.002784628 -0.000340599 -0.001946698 0.001470747 0.001029095 -0.001647473 -0.000298981 0.001171288 0.002662854 0.000150482 -0.000715799 0.000457553 0.003485916 0.001674299 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330715160410 -688.330715649875 -0.000000489465 -688.330715648427 0.000000001448 -688.330715656522 -0.000000008095 -688.330715656617 -0.000000000095 -688.330715657 5 6.859652728847e+02 -2.849782926357e+03 8.643009590245e+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) PT8723.400S Sat Oct 1 01:12:30 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 -0.788797 0.416153 0.349122 0.315349 0.445594 0.387047 -0.742082 0.384557 -0.743651 0.337446 0.360650 0.422478 -0.797230 0.345060 -0.734449 0.418784 -0.742103 0.364515 -0.808281 0.385775 0.407857 -0.731235 0.387248 0.371122 -0.776348 0.345896 0.419525 -0.00000 -19.13153 -19.12955 -19.12835 -19.12806 -19.12476 -19.11468 -19.11409 -19.11181 -19.10967 -1.02979 -1.02128 -1.02058 -1.01423 -1.00665 -1.00393 -0.99818 -0.99604 -0.98670 -0.54591 -0.54342 -0.53919 -0.53535 -0.53125 -0.52438 -0.52320 -0.51931 -0.51767 -0.44650 -0.43321 -0.41271 -0.40871 -0.40272 -0.39234 -0.38535 -0.38247 -0.36580 -0.33218 -0.33020 -0.32697 -0.32623 -0.32315 -0.31868 -0.31770 -0.31463 -0.30970 0.00450 0.03941 0.04514 0.05874 0.07323 0.08508 0.09304 0.10191 0.10575 0.11560 0.12656 0.13178 0.13952 0.14466 0.14948 0.15381 0.15773 0.17078 0.17490 0.18322 0.18965 0.19840 0.20429 0.20791 0.21173 0.21715 0.22517 0.23137 0.24142 0.24350 0.24790 0.24933 0.25860 0.26432 0.27015 0.27126 0.27636 0.28172 0.28946 0.29337 0.29478 0.29803 0.30269 0.31412 0.33089 0.35713 0.36222 0.43258 0.43719 0.45031 0.46571 0.47039 0.48643 0.51017 0.51893 0.52578 0.53322 0.53646 0.56028 0.56743 0.57060 0.57659 0.58579 0.59588 0.60692 0.62138 0.63941 0.64454 0.65482 0.66282 0.67582 0.68054 0.93341 0.94583 0.95657 0.96657 0.97448 0.99259 1.00289 1.01117 1.01864 1.03032 1.03570 1.03940 1.04841 1.05276 1.05462 1.06601 1.07032 1.07746 1.07875 1.09277 1.09794 1.10783 1.11696 1.12037 1.13992 1.14944 1.16494 1.21911 1.23297 1.25030 1.27438 1.28821 1.29228 1.30400 1.30466 1.32703 1.33381 1.34305 1.36272 1.37818 1.39011 1.39185 1.39709 1.41012 1.42590 1.44005 1.45632 1.47021 1.48295 1.49580 1.51763 1.54215 1.54839 1.56443 1.57202 1.58297 1.59447 1.62547 1.63949 1.64670 1.65632 1.67279 1.70763 1.71917 1.74315 1.75549 1.77826 1.78315 1.80100 1.80871 1.81916 1.84964 2.01972 2.03902 2.04958 2.05320 2.05961 2.15844 2.22470 2.24246 2.29192 2.31855 2.33279 2.34341 2.36640 2.38584 2.39495 2.41313 2.42179 2.45996 2.52145 2.55533 2.57179 2.58192 2.61445 2.67440 2.68393 2.70732 2.71091 2.72014 2.72770 2.76858 2.77350 2.78001 2.78870 2.83626 2.86038 2.86938 3.07277 3.07538 3.08159 3.09170 3.10072 3.10543 3.11255 3.12276 3.12910 3.13225 3.14263 3.15455 3.16155 3.16601 3.17200 3.18525 3.20497 3.21612 3.28974 3.30367 3.31673 3.31956 3.32764 3.33651 3.35293 3.36500 3.40456 3.68562 3.69522 3.69719 3.71842 3.72391 3.73041 3.73519 3.75587 3.78630 3.90192 3.91196 3.91578 3.92587 3.92761 3.94165 3.94802 3.95592 3.96628 4.99679 5.00583 5.01858 5.02601 5.03239 5.04297 5.05285 5.06277 5.08092 5.35461 5.39249 5.39995 5.42677 5.44523 5.45757 5.48099 5.50137 5.54344 5.64973 5.65703 5.66266 5.66664 5.67490 5.68726 5.72852 5.75465 5.80379 49.87700 49.90960 49.92070 49.92127 49.92429 49.92588 49.93852 49.94472 49.98056 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 -0.784646 0.405266 0.360771 0.319869 0.433171 0.392919 -0.745919 0.374515 -0.732429 0.338514 0.371553 0.411393 -0.786439 0.348812 -0.742698 0.419760 -0.762599 0.375732 -0.804864 0.384840 0.406150 -0.747993 0.391755 0.376098 -0.765455 0.351468 0.410455 0.00000 1.71844495e+00 -3.05197572e-01 3.08159301e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3679 -0.7757 7.8326 9.0017 -50.3530 -52.2818 -75.4564 -9.6946 4.5321 -8.5358 9.0107 7.0819 -16.0926 -9.6946 4.5321 -8.5358 -0.4296 -5.8260 57.0652 51.8511 39.0602 36.1878 12.3530 -27.9641 23.0042 2.2362 -1052.3189 -694.9944 -727.8846 -136.5519 106.5874 -34.4457 -19.0389 -9.5701 -98.1851 -285.3765 -314.6323 -291.6254 3.7059 -11.2419 6.9724 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3307157 9.943E-9 1.06E-5 6.2316299,3.7942593,-10.0258892,-6.7293215,-4.1646771,8.4824277 C01 [X(H18O9)] -1.69088 -0.0361854 3.111596 -0.000031102 0.000006150 0.000008923 0.000005363 0.000000749 0.000001199 -0.000006477 -0.000002364 -0.000008505 0.000004858 0.000019176 0.000002722 0.000003534 -0.000007945 -0.000008860 0.000004197 0.000005522 0.000002137 0.000010800 -0.000026169 0.000002266 -0.000015861 0.000006641 -0.000000790 0.000001958 0.000004340 0.000014639 -0.000002039 -0.000010052 -0.000001636 -0.000004827 0.000012243 -0.000003717 -0.000002252 0.000003267 -0.000006899 0.000001328 0.000003117 0.000020731 -0.000001165 0.000008068 0.000000205 -0.000002002 -0.000024952 -0.000002852 0.000012889 0.000022197 -0.000000242 -0.000009130 -0.000011849 0.000002471 0.000017556 0.000001575 0.000003416 -0.000002252 -0.000011761 -0.000018805 0.000007724 -0.000009158 0.000017022 0.000001340 0.000008077 0.000002480 0.000012193 -0.000016328 0.000003438 -0.000013744 0.000009435 -0.000012282 0.000009294 -0.000001544 0.000002214 -0.000019170 -0.000011866 -0.000006853 0.000011849 0.000002186 -0.000007348 0.000005138 0.000021244 -0.000005077 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:2.5852,-1.2324,-.0557;2.6663,-.2505,-.001;3.4811,-1.5896,-.0442;-3.8713,.0563,.7105;-2.2914,-1.2987,-.1734;-.2556,-1.6182,-1.393;2.3613,1.497,.0771;1.7681,1.5554,-.7034;-1.4283,2.0025,.074;-1.6967,2.9195,.2124;1.7411,1.4891,.8326;-.8433,1.7715,.8331;-1.596,-1.9988,-.212;-2.0624,-2.8408,-.28;-3.3657,.075,-.1114;-2.7284,.8178,-.0063;.5063,-1.3594,-1.9503;1.2774,-1.4187,-1.3529;.4332,1.4391,-1.9704;-.2752,1.6764,-1.3395;.4061,.4582,-2.0163;.4054,-1.5491,1.6805;-.3223,-1.7537,1.0571;1.2126,-1.5566,1.1282;.3193,1.1526,1.9952;.2552,1.4124,2.9222;.3047,.1627,1.9761; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF77 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:2.5852,-1.2324,-.0557;2.6663,-.2505,-.001;3.4811,-1.5896,-.0442;-3.8713,.0563,.7105;-2.2914,-1.2987,-.1734;-.2556,-1.6182,-1.393;2.3613,1.497,.0771;1.7681,1.5554,-.7034;-1.4283,2.0025,.074;-1.6967,2.9195,.2124;1.7411,1.4891,.8326;-.8433,1.7715,.8331;-1.596,-1.9988,-.212;-2.0624,-2.8408,-.28;-3.3657,.075,-.1114;-2.7284,.8178,-.0063;.5063,-1.3594,-1.9503;1.2774,-1.4187,-1.3529;.4332,1.4391,-1.9704;-.2752,1.6764,-1.3395;.4061,.4582,-2.0163;.4054,-1.5491,1.6805;-.3223,-1.7537,1.0571;1.2126,-1.5566,1.1282;.3193,1.1526,1.9952;.2552,1.4124,2.9222;.3047,.1627,1.9761; Optimization 9Agua-solo CONF77 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/CONF77/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 R31 1 1 1 1 2 4 5 5 6 6 7 7 8 9 9 9 9 11 12 13 13 15 17 17 19 19 22 22 22 25 25 2 3 18 24 7 15 13 15 13 17 8 11 19 10 12 16 20 25 25 14 23 16 18 21 20 21 23 24 27 26 27 0.9868 0.9646 1.8514 1.8413 1.7756 0.9651 0.9875 1.745 1.8265 0.9788 0.9821 0.9775 1.8441 0.9654 0.9859 1.7608 1.8531 1.8672 1.7564 0.965 1.8147 0.9843 0.9772 1.8216 0.9778 0.9823 0.9798 0.9782 1.7401 0.9649 0.9901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 A39 A40 2 2 2 3 3 18 2 2 8 10 10 10 12 12 16 7 5 5 5 6 6 14 4 4 5 6 6 18 8 8 20 23 23 24 11 11 11 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 11 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 18 24 18 24 24 8 11 11 12 16 20 16 20 20 25 6 14 23 14 23 23 5 16 16 18 21 21 20 21 21 24 27 27 12 26 27 26 27 27 106.9445 101.3627 101.5908 128.8423 128.2785 84.6195 97.3164 97.7645 103.3823 106.09 116.1289 116.7118 108.3963 100.1827 107.8358 164.9792 113.222 106.3165 111.7866 119.4066 84.7766 120.4279 109.731 105.2394 101.4956 104.4799 103.9824 97.247 93.7758 96.6083 104.6298 104.5955 105.6965 98.6995 91.6346 126.8916 100.3358 119.7882 109.2551 106.6608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 13 13 7 9 9 1 9 17 13 1 22 1 13 13 7 9 9 1 9 17 13 1 22 2 5 6 8 12 16 18 20 21 23 24 27 2 5 6 8 12 16 18 20 21 23 24 27 7 15 17 19 25 15 17 19 19 22 22 25 7 15 17 19 25 15 17 19 19 22 22 25 4 7 9 12 5 6 8 6 2 8 6 2 4 7 9 12 5 6 8 6 2 8 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.54 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.2459 176.1941 171.2958 173.8415 172.1867 170.3702 176.1503 173.2986 173.9875 173.9963 171.2689 182.1897 179.4243 175.1893 187.8611 171.9506 180.6787 186.7408 189.1643 180.3888 180.4751 190.8825 175.8276 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 18 18 24 24 2 2 3 3 24 24 2 2 3 3 18 18 2 2 11 11 10 10 12 12 20 20 10 10 12 12 16 16 10 10 10 16 16 16 20 20 20 6 6 14 14 23 23 5 5 14 14 23 23 2 8 7 7 7 5 5 6 6 14 14 6 6 18 18 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 7 7 11 11 11 13 13 13 13 13 13 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 15 15 15 15 15 15 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 11 11 25 25 25 22 22 22 22 22 22 19 19 19 19 25 25 25 25 25 25 8 11 8 11 8 11 6 21 6 21 6 21 23 27 23 27 23 27 20 21 20 21 4 5 4 5 4 5 8 21 8 21 8 21 11 26 27 11 26 27 11 26 27 4 16 4 16 4 16 18 21 18 21 18 21 25 25 12 26 27 24 27 24 27 24 27 8 20 8 20 11 12 26 11 12 26 128.9104 -127.2908 -8.8163 94.9825 -93.7696 10.0292 -105.9654 -1.429 131.8288 -123.6348 -5.226 99.3105 106.4774 -0.0814 -131.629 121.8122 5.9714 -100.5874 113.0306 8.2606 14.697 -90.073 -60.6055 -174.303 60.0186 -53.6789 166.346 52.6485 93.8129 -169.8328 -18.7034 77.651 -130.7964 -34.442 -98.1957 37.3534 161.1258 133.4531 -90.9978 32.7746 23.1147 158.6639 -77.5638 -158.5562 -48.3238 67.4196 177.652 -67.2296 43.0028 123.4363 23.3593 -108.6793 151.2437 12.7375 -87.3395 -54.3464 45.1248 -61.9705 168.0253 47.9402 -125.8115 -23.7091 -13.5575 88.5449 106.9786 -150.919 100.6716 6.1617 -5.6532 -100.1632 -101.1128 -7.9287 125.6051 5.6601 98.8442 -127.622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00041 0.00058 0.00092 0.00098 0.00138 0.00178 0.00202 0.00215 0.00262 0.00301 0.00356 0.00365 0.00420 0.00447 0.00475 0.00520 0.00548 0.00618 0.00708 0.00719 0.00733 0.00793 0.00863 0.00895 0.00910 0.00925 0.00998 0.01044 0.01063 0.01103 0.01126 0.01150 0.01193 0.01255 0.01308 0.01342 0.01383 0.01466 0.01520 0.01552 0.01571 0.01581 0.01608 0.01769 0.01816 0.01979 0.02077 0.04000 0.04235 0.04290 0.04505 0.04549 0.04653 0.05190 0.05385 0.05554 0.32636 0.34842 0.35125 0.41223 0.42914 0.43384 0.43564 0.44076 0.44173 0.45341 0.45531 0.47110 0.47770 0.52650 0.52660 0.52777 0.52778 0.52848 Angle between quadratic step and forces= 68.04 degrees. 1 2 3 0.00194363 0.00000358 0.00000000 0.00000357 0.00000159 0.00000159 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 R31 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 A61 A62 A63 A64 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1.86474 1.82274 3.49873 3.47957 3.35543 1.82375 1.86610 3.29763 3.45164 1.84973 1.85581 1.84725 3.48487 1.82426 1.86302 3.32737 3.50185 3.52845 3.31920 1.82350 3.42920 1.86013 1.84667 3.44227 1.84784 1.85624 1.85154 1.84845 3.28831 1.82334 1.87105 1.86653 1.76911 1.77309 2.24872 2.23888 1.47689 1.69849 1.70631 1.80436 1.85162 2.02683 2.03701 1.89187 1.74852 1.88209 2.87943 1.97610 1.85557 1.95105 2.08404 1.47963 2.10186 1.91517 1.83677 1.77143 1.82352 1.81484 1.69728 1.63670 1.68613 1.82613 1.82554 1.84475 1.72263 1.59933 2.21468 1.75119 2.09070 1.90686 1.86158 2.88922 3.02371 3.07517 2.98968 3.03411 3.00523 2.97352 3.07440 3.02463 3.03665 3.03681 2.98921 3.17981 3.13155 3.05763 3.27879 3.00110 3.15344 3.25924 3.30154 3.14838 3.14988 3.33153 3.06877 2.24991 -2.22164 -0.15387 1.65776 -1.63659 0.17504 -1.84945 -0.02494 2.30085 -2.15783 -0.09121 1.73329 1.85838 -0.00142 -2.29736 2.12602 0.10422 -1.75558 1.97276 0.14417 0.25651 -1.57207 -1.05777 -3.04216 1.04752 -0.93687 2.90329 0.91889 1.63734 -2.96414 -0.32644 1.35527 -2.28283 -0.60113 -1.71384 0.65194 2.81217 2.32920 -1.58821 0.57202 0.40343 2.76921 -1.35374 -2.76733 -0.84341 1.17669 3.10061 -1.17338 0.75054 2.15437 0.40770 -1.89681 2.63970 0.22231 -1.52436 -0.94852 0.78758 -1.08159 2.93260 0.83671 -2.19582 -0.41380 -0.23662 1.54540 1.86713 -2.63403 1.75705 0.10754 -0.09867 -1.74818 -1.76475 -0.13838 2.19222 0.09879 1.72516 -2.22742 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 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 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 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 0.00001 0.00001 -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 -0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00000 -0.00213 -0.00062 -0.00099 -0.00000 -0.00001 -0.00028 -0.00004 0.00001 -0.00002 0.00006 0.00052 -0.00003 -0.00004 -0.00123 -0.00028 -0.00085 -0.00053 -0.00001 -0.00083 0.00010 0.00014 0.00022 0.00000 -0.00002 0.00005 -0.00001 0.00081 -0.00001 -0.00007 0.00006 -0.00043 0.00107 -0.00481 0.00251 0.00212 0.00052 0.00007 -0.00006 0.00015 -0.00002 0.00176 0.00105 0.00065 -0.00328 0.00024 -0.00223 -0.00005 0.00203 -0.00137 0.00095 0.00079 0.00054 -0.00017 0.00019 -0.00016 -0.00053 -0.00040 -0.00120 -0.00045 0.00009 -0.00006 -0.00151 -0.00039 -0.00058 -0.00293 0.00019 0.00182 0.00171 0.00001 -0.00026 0.00019 0.00003 -0.00017 -0.00007 0.00066 0.00116 0.00067 -0.00001 0.00024 -0.00144 0.00050 -0.00046 0.00003 0.00002 0.00051 -0.00068 -0.00085 0.00104 -0.00077 -0.00026 0.00034 0.00081 -0.00007 -0.00581 -0.00582 0.00059 0.00059 -0.00158 -0.00159 -0.00016 -0.00068 0.00338 0.00285 0.00115 0.00062 -0.00112 0.00073 0.00226 0.00411 -0.00080 0.00105 -0.00016 -0.00012 -0.00024 -0.00021 0.00330 0.00271 0.00401 0.00342 0.00381 0.00322 0.00034 -0.00028 -0.00097 -0.00160 -0.00167 -0.00229 -0.00114 -0.00453 -0.00117 -0.00219 -0.00558 -0.00222 0.00106 -0.00234 0.00103 -0.00340 -0.00328 0.00047 0.00059 -0.00229 -0.00217 0.00114 0.00172 -0.00266 -0.00208 -0.00141 -0.00082 0.00339 0.00394 -0.00427 -0.00431 -0.00262 0.00228 0.00148 0.00029 -0.00050 -0.00058 -0.00138 -0.00052 0.00084 -0.00015 0.00121 0.00084 0.00055 0.00415 0.00043 0.00014 0.00373 0.00006 -0.00000 -0.00213 -0.00062 -0.00099 -0.00000 -0.00000 -0.00028 -0.00004 0.00001 -0.00002 0.00006 0.00052 -0.00003 -0.00004 -0.00123 -0.00028 -0.00085 -0.00053 -0.00001 -0.00084 0.00010 0.00014 0.00022 0.00000 -0.00002 0.00005 -0.00001 0.00081 -0.00001 -0.00008 0.00004 -0.00043 0.00107 -0.00482 0.00251 0.00212 0.00052 0.00007 -0.00006 0.00015 -0.00002 0.00175 0.00105 0.00065 -0.00328 0.00024 -0.00223 -0.00005 0.00203 -0.00137 0.00095 0.00079 0.00054 -0.00017 0.00019 -0.00016 -0.00053 -0.00040 -0.00120 -0.00045 0.00009 -0.00006 -0.00151 -0.00039 -0.00058 -0.00293 0.00019 0.00182 0.00171 0.00001 -0.00025 0.00019 0.00003 -0.00017 -0.00007 0.00066 0.00116 0.00067 -0.00001 0.00024 -0.00144 0.00050 -0.00046 0.00003 0.00002 0.00052 -0.00068 -0.00085 0.00104 -0.00077 -0.00026 0.00034 0.00081 -0.00006 -0.00581 -0.00582 0.00059 0.00059 -0.00158 -0.00159 -0.00016 -0.00068 0.00337 0.00284 0.00115 0.00062 -0.00112 0.00073 0.00226 0.00411 -0.00080 0.00105 -0.00016 -0.00012 -0.00024 -0.00021 0.00330 0.00271 0.00401 0.00342 0.00381 0.00322 0.00035 -0.00028 -0.00097 -0.00160 -0.00167 -0.00229 -0.00114 -0.00454 -0.00117 -0.00219 -0.00559 -0.00222 0.00105 -0.00234 0.00103 -0.00340 -0.00328 0.00047 0.00059 -0.00229 -0.00217 0.00113 0.00172 -0.00266 -0.00208 -0.00141 -0.00082 0.00340 0.00394 -0.00426 -0.00431 -0.00262 0.00228 0.00148 0.00029 -0.00050 -0.00058 -0.00138 -0.00052 0.00084 -0.00015 0.00121 0.00084 0.00055 0.00415 0.00043 0.00014 0.00373 1.86480 1.82274 3.49660 3.47894 3.35444 1.82375 1.86610 3.29735 3.45160 1.84974 1.85580 1.84731 3.48539 1.82423 1.86298 3.32613 3.50157 3.52760 3.31867 1.82349 3.42837 1.86023 1.84681 3.44249 1.84784 1.85621 1.85159 1.84844 3.28913 1.82333 1.87097 1.86658 1.76868 1.77417 2.24391 2.24139 1.47900 1.69901 1.70638 1.80431 1.85177 2.02681 2.03876 1.89292 1.74917 1.87881 2.87967 1.97386 1.85552 1.95307 2.08267 1.48059 2.10265 1.91571 1.83660 1.77162 1.82336 1.81431 1.69688 1.63549 1.68569 1.82623 1.82548 1.84324 1.72225 1.59874 2.21175 1.75138 2.09252 1.90857 1.86159 2.88896 3.02390 3.07520 2.98951 3.03404 3.00588 2.97468 3.07507 3.02462 3.03689 3.03537 2.98971 3.17935 3.13158 3.05765 3.27931 3.00043 3.15258 3.26028 3.30077 3.14812 3.15023 3.33234 3.06870 2.24410 -2.22746 -0.15328 1.65834 -1.63817 0.17345 -1.84960 -0.02562 2.30422 -2.15499 -0.09006 1.73392 1.85727 -0.00069 -2.29510 2.13014 0.10342 -1.75453 1.97260 0.14405 0.25627 -1.57228 -1.05446 -3.03945 1.05153 -0.93345 2.90710 0.92211 1.63769 -2.96442 -0.32741 1.35367 -2.28449 -0.60342 -1.71498 0.64740 2.81101 2.32701 -1.59380 0.56981 0.40448 2.76687 -1.35272 -2.77073 -0.84669 1.17716 3.10120 -1.17567 0.74837 2.15550 0.40941 -1.89947 2.63762 0.22090 -1.52519 -0.94513 0.79152 -1.08585 2.92829 0.83409 -2.19355 -0.41232 -0.23633 1.54490 1.86655 -2.63541 1.75654 0.10838 -0.09882 -1.74697 -1.76391 -0.13783 2.19637 0.09921 1.72529 -2.22369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.011735 0.001944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.689898e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.2022025427 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) -0.0260914048 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986776 0.000000 0.964553 1.568082 0.000000 6.628244 6.583375 7.572034 0.000000 4.878386 5.070214 5.781184 2.261334 0.000000 3.163426 3.513663 3.972769 4.505753 2.394522 0.000000 2.741771 1.775617 3.285664 6.428223 5.433787 4.325930 0.000000 2.976415 2.135737 3.641413 6.004111 4.990628 3.826584 0.982054 0.000000 5.156546 4.674198 6.084390 3.187620 3.421174 4.078859 3.823229 3.319890 0.000000 5.970268 5.397223 6.870706 3.629684 4.277347 5.024379 4.302216 3.834612 0.965355 0.000000 2.984681 2.139477 3.643484 5.793653 5.004459 4.312236 0.977522 1.537645 3.299115 3.774715 0.000000 4.644089 4.135403 5.546761 3.482198 3.540656 4.097663 3.303990 3.037595 0.985868 1.559286 2.599722 0.000000 4.253665 4.611751 5.096260 3.201815 0.987498 1.826529 5.288117 4.918440 4.015062 4.937580 4.938898 3.984212 0.000000 4.923137 5.398936 5.687823 3.556160 1.562596 2.449113 6.205901 5.846276 4.897476 5.792822 5.869636 4.898819 0.964955 0.000000 6.093027 6.041795 7.046515 0.965084 1.745029 3.765906 5.903908 5.375708 2.739195 3.313842 5.382357 3.183190 2.728116 3.198222 0.000000 5.695624 5.499521 6.659951 1.549103 2.167649 3.737907 5.135538 4.609674 1.760767 2.351454 4.596823 2.273298 3.042714 3.728780 0.984340 0.000000 2.815569 3.113670 3.540558 5.314842 3.314828 0.978837 3.963596 3.412170 4.375301 5.276280 4.169309 4.401272 2.801831 3.403390 4.520136 4.356955 0.000000 1.851448 2.263068 2.568712 5.739513 3.760504 1.546419 3.423604 3.083521 4.589328 5.487716 3.667011 4.410580 3.145511 3.785191 5.032947 4.781412 0.977213 0.000000 3.928595 3.423415 4.708789 5.256180 4.260016 3.186631 2.813004 1.844115 2.821727 3.390046 3.093455 3.098267 4.362145 5.234754 4.443886 3.773518 2.799473 3.043164 0.000000 4.276827 3.762588 5.143387 4.445112 3.778394 3.295120 2.998336 2.143458 1.853101 2.444202 2.969547 2.247637 4.064860 4.972129 3.691087 2.921140 3.193753 3.462749 0.977833 0.000000 3.383885 3.110013 4.187888 5.088497 3.709364 2.266691 3.046967 2.186906 3.181079 3.930191 3.310724 3.377065 3.647024 4.471232 4.242876 3.740946 1.821572 2.173056 0.982279 1.551201 0.000000 2.804643 3.102542 3.526464 4.669924 3.282078 3.144545 3.959182 4.144626 4.307837 5.151872 3.425464 3.647386 2.790925 3.406193 4.479874 4.274128 3.637185 3.158948 4.717904 4.470735 4.206615 0.000000 3.156427 3.508667 3.962949 3.998958 2.366076 2.454728 4.327651 4.291719 4.037179 4.943722 3.850116 3.570462 1.814657 2.449036 3.737843 3.678682 3.144274 2.911877 4.464247 4.184635 3.855969 0.979791 0.000000 1.841307 2.257048 2.553670 5.349982 3.746798 2.918189 3.427638 3.653478 4.555617 5.416452 3.105356 3.923025 3.143220 3.789198 5.015925 4.738864 3.164631 2.485746 4.379786 4.330769 3.820698 0.978156 1.549127 0.000000 3.876650 3.385576 4.655685 4.518122 4.186572 4.414485 2.822692 3.089302 2.732714 3.219363 1.867178 1.756446 4.297832 5.176510 4.379268 3.661517 4.681036 4.328895 3.977519 3.427525 4.072057 2.721299 3.120564 2.981542 0.000000 4.614285 4.138144 5.312041 4.874274 4.839213 5.297784 3.540866 3.931225 3.360789 3.663871 2.565212 2.387456 4.988634 5.806471 4.909374 4.222747 5.611367 5.228456 4.895879 4.302679 5.032093 3.214774 3.719686 3.598664 0.964868 0.000000 3.357851 3.107599 4.152298 4.364903 3.673714 3.851875 3.100985 3.355731 3.163302 3.836103 2.264964 2.283077 3.615667 4.440149 4.223421 3.682272 4.216004 3.811783 4.149734 3.690644 4.004628 1.740101 2.215954 2.121234 0.990115 1.568150 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:-2.614,1.1525,.1308;-2.6663,.1696,.0618;-3.5197,1.4786,.1924;3.8838,-.0295,.6914;2.2572,1.3783,-.0056;.2017,1.7879,-1.1635;-2.3104,-1.564,-.0827;-1.7231,-1.5061,-.8677;1.4921,-1.9521,-.1712;1.788,-2.8707,-.151;-1.6835,-1.6328,.6642;.9078,-1.8359,.6143;1.5416,2.0567,.0483;1.9829,2.914,.0843;3.3712,.0403,-.1233;2.7567,-.7284,-.109;-.5577,1.5787,-1.7446;-1.3245,1.5394,-1.1401;-.4041,-1.1916,-2.1176;.3167,-1.4852,-1.5257;-.4058,-.2124,-2.0397;-.428,1.313,1.8805;.2875,1.616,1.2837;-1.2403,1.366,1.3382;-.2611,-1.403,1.8518;-.1808,-1.7753,2.7383;-.2752,-.4186,1.9575; 0.8212424 0.6428613 0.5720866 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= 2.67D-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 -688.330715656622 -688.330715657 1 6.859652776298e+02 -2.849782924507e+03 8.643009524293e+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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 3.90D+01 1.46D+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= 1.52D+00 1.78D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.68D-02 1.36D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 5.04D-05 7.62D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 7.28D-08 2.11D-05. 48 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 7.81D-11 7.33D-07. 5 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 6.41D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 458 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.505 -0.969 101.429 -0.265 -0.202 95.448 94.217 -0.863 93.894 0.260 -0.544 88.599 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4573.600S Sat Oct 1 01:22:32 2022 -19.13153 -19.12955 -19.12835 -19.12806 -19.12476 -19.11468 -19.11409 -19.11181 -19.10967 -1.02979 -1.02128 -1.02058 -1.01423 -1.00665 -1.00393 -0.99818 -0.99604 -0.98670 -0.54591 -0.54342 -0.53919 -0.53535 -0.53125 -0.52438 -0.52320 -0.51931 -0.51767 -0.44650 -0.43321 -0.41271 -0.40871 -0.40272 -0.39234 -0.38535 -0.38247 -0.36580 -0.33218 -0.33020 -0.32697 -0.32623 -0.32315 -0.31868 -0.31770 -0.31463 -0.30970 0.00450 0.03941 0.04514 0.05874 0.07323 0.08508 0.09304 0.10191 0.10575 0.11560 0.12656 0.13178 0.13952 0.14466 0.14948 0.15381 0.15773 0.17078 0.17490 0.18322 0.18965 0.19840 0.20429 0.20791 0.21173 0.21715 0.22517 0.23137 0.24142 0.24350 0.24790 0.24933 0.25860 0.26432 0.27015 0.27126 0.27636 0.28172 0.28946 0.29337 0.29478 0.29803 0.30269 0.31412 0.33089 0.35713 0.36222 0.43258 0.43719 0.45031 0.46571 0.47039 0.48643 0.51017 0.51893 0.52578 0.53322 0.53646 0.56028 0.56743 0.57060 0.57659 0.58579 0.59588 0.60692 0.62138 0.63941 0.64454 0.65482 0.66282 0.67582 0.68054 0.93341 0.94583 0.95657 0.96657 0.97448 0.99259 1.00289 1.01117 1.01864 1.03032 1.03570 1.03940 1.04841 1.05275 1.05462 1.06601 1.07032 1.07746 1.07875 1.09277 1.09794 1.10783 1.11696 1.12037 1.13992 1.14944 1.16494 1.21911 1.23297 1.25030 1.27438 1.28821 1.29228 1.30400 1.30466 1.32703 1.33381 1.34305 1.36272 1.37818 1.39011 1.39185 1.39709 1.41012 1.42590 1.44005 1.45632 1.47021 1.48295 1.49580 1.51763 1.54215 1.54839 1.56443 1.57202 1.58297 1.59447 1.62547 1.63949 1.64670 1.65632 1.67279 1.70763 1.71917 1.74315 1.75549 1.77826 1.78315 1.80100 1.80871 1.81916 1.84964 2.01972 2.03902 2.04958 2.05320 2.05961 2.15844 2.22470 2.24246 2.29192 2.31855 2.33279 2.34341 2.36640 2.38584 2.39495 2.41313 2.42179 2.45996 2.52145 2.55533 2.57179 2.58192 2.61445 2.67440 2.68393 2.70732 2.71091 2.72014 2.72770 2.76858 2.77350 2.78001 2.78870 2.83626 2.86038 2.86938 3.07277 3.07538 3.08159 3.09170 3.10072 3.10543 3.11255 3.12276 3.12910 3.13225 3.14263 3.15455 3.16155 3.16601 3.17200 3.18525 3.20497 3.21612 3.28974 3.30367 3.31673 3.31956 3.32764 3.33651 3.35293 3.36500 3.40456 3.68562 3.69522 3.69719 3.71842 3.72391 3.73041 3.73519 3.75587 3.78629 3.90192 3.91196 3.91578 3.92587 3.92761 3.94165 3.94802 3.95592 3.96628 4.99679 5.00583 5.01858 5.02601 5.03239 5.04297 5.05285 5.06277 5.08092 5.35461 5.39249 5.39995 5.42677 5.44523 5.45757 5.48099 5.50137 5.54344 5.64973 5.65703 5.66266 5.66664 5.67490 5.68726 5.72852 5.75464 5.80379 49.87700 49.90960 49.92070 49.92127 49.92429 49.92588 49.93852 49.94472 49.98056 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 -0.784647 0.405266 0.360771 0.319869 0.433170 0.392919 -0.745919 0.374515 -0.732428 0.338514 0.371553 0.411393 -0.786437 0.348812 -0.742698 0.419760 -0.762597 0.375731 -0.804865 0.384841 0.406150 -0.747993 0.391755 0.376098 -0.765456 0.351468 0.410455 -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 -0.018609 0.000149 0.017478 -0.004455 -0.003069 0.006053 -0.013874 0.019860 -0.003533 -0.00000 1.71844480e+00 -3.05196356e-01 3.08159261e+00 1.01504500e+02 -9.68732888e-01 1.01428743e+02 -2.65129459e-01 -2.01981950e-01 9.54480891e+01 -14.0403 -0.0010 -0.0009 0.0009 7.5400 12.2160 31.2471 53.6923 56.8418 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 30.2174 53.6223 56.8067 60.3412 69.3508 72.3427 78.6810 103.3892 152.9497 168.6255 171.8312 180.5702 194.8629 197.6360 202.2148 211.3859 214.6672 218.6478 228.7996 234.2605 243.5932 248.2737 266.7492 271.0466 286.7260 302.1339 402.2905 405.3830 435.7285 483.4672 488.9818 498.9181 520.8311 529.9394 581.2572 584.1814 653.0805 665.2683 677.1200 693.8199 722.8710 734.9023 755.9976 774.5337 797.5002 809.0134 875.5269 899.7889 1596.6025 1600.1024 1604.5667 1614.1272 1627.8863 1631.1274 1647.8858 1649.4367 1659.0674 3268.7627 3320.5935 3338.7824 3373.8530 3418.5249 3428.8811 3471.7614 3494.2276 3529.3006 3536.8011 3553.9787 3561.9356 3572.9064 3828.1024 3829.7542 3833.3478 3833.5141 3836.9554 5.5892 6.6715 6.2859 6.5529 7.0148 6.7951 6.5050 7.7582 1.5102 3.0262 3.0509 5.2212 5.1415 5.6334 5.0651 3.6769 2.3966 6.0729 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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:2.5852,-1.2324,-.0557;2.6663,-.2505,-.001;3.4811,-1.5896,-.0442;-3.8713,.0563,.7105;-2.2914,-1.2987,-.1734;-.2556,-1.6182,-1.393;2.3613,1.497,.0771;1.7681,1.5554,-.7034;-1.4283,2.0025,.074;-1.6967,2.9195,.2124;1.7411,1.4891,.8326;-.8433,1.7715,.8331;-1.596,-1.9988,-.212;-2.0624,-2.8408,-.28;-3.3657,.075,-.1114;-2.7284,.8178,-.0063;.5063,-1.3594,-1.9503;1.2774,-1.4187,-1.3529;.4332,1.4391,-1.9704;-.2752,1.6764,-1.3395;.4061,.4582,-2.0163;.4054,-1.5491,1.6805;-.3223,-1.7537,1.0571;1.2126,-1.5566,1.1282;.3193,1.1526,1.9952;.2552,1.4124,2.9222;.3047,.1627,1.9761; 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:2.5852,-1.2324,-.0557;2.6663,-.2505,-.001;3.4811,-1.5896,-.0442;-3.8713,.0563,.7105;-2.2914,-1.2987,-.1734;-.2556,-1.6182,-1.393;2.3613,1.497,.0771;1.7681,1.5554,-.7034;-1.4283,2.0025,.074;-1.6967,2.9195,.2124;1.7411,1.4891,.8326;-.8433,1.7715,.8331;-1.596,-1.9988,-.212;-2.0624,-2.8408,-.28;-3.3657,.075,-.1114;-2.7284,.8178,-.0063;.5063,-1.3594,-1.9503;1.2774,-1.4187,-1.3529;.4332,1.4391,-1.9704;-.2752,1.6764,-1.3395;.4061,.4582,-2.0163;.4054,-1.5491,1.6805;-.3223,-1.7537,1.0571;1.2126,-1.5566,1.1282;.3193,1.1526,1.9952;.2552,1.4124,2.9222;.3047,.1627,1.9761; 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 CONF77 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 45 611.2022025427 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) -0.0260914048 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986776 0.000000 0.964553 1.568082 0.000000 6.628244 6.583375 7.572034 0.000000 4.878386 5.070214 5.781184 2.261334 0.000000 3.163426 3.513663 3.972769 4.505753 2.394522 0.000000 2.741771 1.775617 3.285664 6.428223 5.433787 4.325930 0.000000 2.976415 2.135737 3.641413 6.004111 4.990628 3.826584 0.982054 0.000000 5.156546 4.674198 6.084390 3.187620 3.421174 4.078859 3.823229 3.319890 0.000000 5.970268 5.397223 6.870706 3.629684 4.277347 5.024379 4.302216 3.834612 0.965355 0.000000 2.984681 2.139477 3.643484 5.793653 5.004459 4.312236 0.977522 1.537645 3.299115 3.774715 0.000000 4.644089 4.135403 5.546761 3.482198 3.540656 4.097663 3.303990 3.037595 0.985868 1.559286 2.599722 0.000000 4.253665 4.611751 5.096260 3.201815 0.987498 1.826529 5.288117 4.918440 4.015062 4.937580 4.938898 3.984212 0.000000 4.923137 5.398936 5.687823 3.556160 1.562596 2.449113 6.205901 5.846276 4.897476 5.792822 5.869636 4.898819 0.964955 0.000000 6.093027 6.041795 7.046515 0.965084 1.745029 3.765906 5.903908 5.375708 2.739195 3.313842 5.382357 3.183190 2.728116 3.198222 0.000000 5.695624 5.499521 6.659951 1.549103 2.167649 3.737907 5.135538 4.609674 1.760767 2.351454 4.596823 2.273298 3.042714 3.728780 0.984340 0.000000 2.815569 3.113670 3.540558 5.314842 3.314828 0.978837 3.963596 3.412170 4.375301 5.276280 4.169309 4.401272 2.801831 3.403390 4.520136 4.356955 0.000000 1.851448 2.263068 2.568712 5.739513 3.760504 1.546419 3.423604 3.083521 4.589328 5.487716 3.667011 4.410580 3.145511 3.785191 5.032947 4.781412 0.977213 0.000000 3.928595 3.423415 4.708789 5.256180 4.260016 3.186631 2.813004 1.844115 2.821727 3.390046 3.093455 3.098267 4.362145 5.234754 4.443886 3.773518 2.799473 3.043164 0.000000 4.276827 3.762588 5.143387 4.445112 3.778394 3.295120 2.998336 2.143458 1.853101 2.444202 2.969547 2.247637 4.064860 4.972129 3.691087 2.921140 3.193753 3.462749 0.977833 0.000000 3.383885 3.110013 4.187888 5.088497 3.709364 2.266691 3.046967 2.186906 3.181079 3.930191 3.310724 3.377065 3.647024 4.471232 4.242876 3.740946 1.821572 2.173056 0.982279 1.551201 0.000000 2.804643 3.102542 3.526464 4.669924 3.282078 3.144545 3.959182 4.144626 4.307837 5.151872 3.425464 3.647386 2.790925 3.406193 4.479874 4.274128 3.637185 3.158948 4.717904 4.470735 4.206615 0.000000 3.156427 3.508667 3.962949 3.998958 2.366076 2.454728 4.327651 4.291719 4.037179 4.943722 3.850116 3.570462 1.814657 2.449036 3.737843 3.678682 3.144274 2.911877 4.464247 4.184635 3.855969 0.979791 0.000000 1.841307 2.257048 2.553670 5.349982 3.746798 2.918189 3.427638 3.653478 4.555617 5.416452 3.105356 3.923025 3.143220 3.789198 5.015925 4.738864 3.164631 2.485746 4.379786 4.330769 3.820698 0.978156 1.549127 0.000000 3.876650 3.385576 4.655685 4.518122 4.186572 4.414485 2.822692 3.089302 2.732714 3.219363 1.867178 1.756446 4.297832 5.176510 4.379268 3.661517 4.681036 4.328895 3.977519 3.427525 4.072057 2.721299 3.120564 2.981542 0.000000 4.614285 4.138144 5.312041 4.874274 4.839213 5.297784 3.540866 3.931225 3.360789 3.663871 2.565212 2.387456 4.988634 5.806471 4.909374 4.222747 5.611367 5.228456 4.895879 4.302679 5.032093 3.214774 3.719686 3.598664 0.964868 0.000000 3.357851 3.107599 4.152298 4.364903 3.673714 3.851875 3.100985 3.355731 3.163302 3.836103 2.264964 2.283077 3.615667 4.440149 4.223421 3.682272 4.216004 3.811783 4.149734 3.690644 4.004628 1.740101 2.215954 2.121234 0.990115 1.568150 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:-2.614,1.1525,.1308;-2.6663,.1696,.0618;-3.5197,1.4786,.1924;3.8838,-.0295,.6914;2.2572,1.3783,-.0056;.2017,1.7879,-1.1635;-2.3104,-1.564,-.0827;-1.7231,-1.5061,-.8677;1.4921,-1.9521,-.1712;1.788,-2.8707,-.151;-1.6835,-1.6328,.6642;.9078,-1.8359,.6143;1.5416,2.0567,.0483;1.9829,2.914,.0843;3.3712,.0403,-.1233;2.7567,-.7284,-.109;-.5577,1.5787,-1.7446;-1.3245,1.5394,-1.1401;-.4041,-1.1916,-2.1176;.3167,-1.4852,-1.5257;-.4058,-.2124,-2.0397;-.428,1.313,1.8805;.2875,1.616,1.2837;-1.2403,1.366,1.3382;-.2611,-1.403,1.8518;-.1808,-1.7753,2.7383;-.2752,-.4186,1.9575; 0.8212424 0.6428613 0.5720866 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= 2.67D-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 -688.330715656639 -688.330715656636 0.000000000003 -688.330715657 2 6.859652745444e+02 -2.849782919150e+03 8.643009501578e+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. PT128.699S Sat Oct 1 01:22:50 2022 -19.13153 -19.12955 -19.12835 -19.12806 -19.12476 -19.11468 -19.11409 -19.11181 -19.10967 -1.02979 -1.02128 -1.02058 -1.01423 -1.00665 -1.00393 -0.99818 -0.99604 -0.98670 -0.54591 -0.54342 -0.53919 -0.53535 -0.53125 -0.52438 -0.52320 -0.51931 -0.51767 -0.44650 -0.43321 -0.41271 -0.40871 -0.40272 -0.39234 -0.38535 -0.38247 -0.36580 -0.33218 -0.33020 -0.32697 -0.32623 -0.32315 -0.31868 -0.31770 -0.31463 -0.30970 0.00450 0.03941 0.04514 0.05874 0.07323 0.08508 0.09304 0.10191 0.10575 0.11560 0.12656 0.13178 0.13952 0.14466 0.14948 0.15381 0.15773 0.17078 0.17490 0.18322 0.18965 0.19840 0.20429 0.20791 0.21173 0.21715 0.22517 0.23137 0.24142 0.24350 0.24790 0.24933 0.25860 0.26432 0.27015 0.27126 0.27636 0.28172 0.28946 0.29337 0.29478 0.29803 0.30269 0.31412 0.33089 0.35713 0.36222 0.43258 0.43719 0.45031 0.46571 0.47039 0.48643 0.51017 0.51893 0.52578 0.53322 0.53646 0.56028 0.56743 0.57060 0.57659 0.58579 0.59588 0.60692 0.62138 0.63941 0.64454 0.65482 0.66282 0.67582 0.68054 0.93341 0.94583 0.95657 0.96657 0.97448 0.99259 1.00289 1.01117 1.01864 1.03032 1.03570 1.03940 1.04841 1.05276 1.05462 1.06601 1.07032 1.07746 1.07875 1.09277 1.09794 1.10783 1.11696 1.12037 1.13992 1.14944 1.16494 1.21911 1.23297 1.25030 1.27438 1.28821 1.29228 1.30400 1.30466 1.32703 1.33381 1.34305 1.36272 1.37818 1.39011 1.39185 1.39709 1.41012 1.42590 1.44005 1.45632 1.47021 1.48295 1.49580 1.51763 1.54215 1.54839 1.56443 1.57202 1.58297 1.59447 1.62547 1.63949 1.64670 1.65632 1.67279 1.70763 1.71917 1.74315 1.75549 1.77826 1.78315 1.80100 1.80871 1.81916 1.84964 2.01972 2.03902 2.04958 2.05320 2.05961 2.15844 2.22470 2.24246 2.29192 2.31855 2.33279 2.34341 2.36640 2.38584 2.39495 2.41313 2.42179 2.45996 2.52145 2.55533 2.57179 2.58192 2.61445 2.67440 2.68393 2.70732 2.71091 2.72014 2.72770 2.76858 2.77350 2.78001 2.78870 2.83626 2.86038 2.86938 3.07277 3.07538 3.08159 3.09170 3.10072 3.10543 3.11255 3.12276 3.12910 3.13225 3.14263 3.15455 3.16155 3.16601 3.17200 3.18525 3.20497 3.21612 3.28974 3.30367 3.31673 3.31956 3.32764 3.33651 3.35293 3.36500 3.40456 3.68562 3.69522 3.69719 3.71842 3.72391 3.73041 3.73519 3.75587 3.78629 3.90192 3.91196 3.91578 3.92587 3.92761 3.94165 3.94802 3.95592 3.96628 4.99679 5.00583 5.01858 5.02601 5.03239 5.04297 5.05285 5.06277 5.08092 5.35461 5.39249 5.39995 5.42677 5.44523 5.45757 5.48099 5.50137 5.54344 5.64973 5.65703 5.66266 5.66664 5.67490 5.68726 5.72852 5.75464 5.80379 49.87700 49.90960 49.92070 49.92127 49.92429 49.92588 49.93852 49.94472 49.98056 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 -0.784646 0.405266 0.360771 0.319869 0.433171 0.392919 -0.745919 0.374515 -0.732429 0.338514 0.371553 0.411393 -0.786438 0.348812 -0.742698 0.419760 -0.762598 0.375732 -0.804864 0.384841 0.406150 -0.747993 0.391755 0.376098 -0.765455 0.351468 0.410455 -0.00000 4.3679 -0.7757 7.8326 9.0017 -50.3530 -52.2818 -75.4564 -9.6946 4.5321 -8.5358 9.0107 7.0819 -16.0926 -9.6946 4.5321 -8.5358 -0.4296 -5.8260 57.0652 51.8511 39.0602 36.1878 12.3530 -27.9641 23.0042 2.2362 -1052.3189 -694.9945 -727.8845 -136.5520 106.5873 -34.4457 -19.0388 -9.5701 -98.1851 -285.3765 -314.6323 -291.6254 3.7059 -11.2419 6.9724 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF77 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3307157 RMSD=8.199e-09 Dipole=-1.69088,-0.0361859,3.1115959 Quadrupole=6.2316283,3.7942594,-10.0258877,-6.7293241,-4.1646758,8.4824287 PG=C01 [X(H18O9)] 0 2.5851539982 -1.2324411334 -0.0556799541 0 2.666323345 -0.2505283633 -0.001046946 0 3.4810525274 -1.589646557 -0.0441787832 0 -3.8712905645 0.056332709 0.7104785573 0 -2.2913610378 -1.2987281457 -0.1734130018 0 -0.2556190588 -1.6181920751 -1.3930166349 0 2.3613228439 1.4969518196 0.0770728024 0 1.7681355707 1.5553855806 -0.7034045553 0 -1.4283268502 2.0025436636 0.0739937735 0 -1.6966563764 2.9194646217 0.2124319301 0 1.7410749147 1.4891133901 0.8325729376 0 -0.8432669724 1.7714819856 0.8331057869 0 -1.5959828325 -1.9988079485 -0.2120147525 0 -2.0624454155 -2.8407863407 -0.2800051128 0 -3.3656873484 0.0749881437 -0.1113518357 0 -2.7284288003 0.8178111695 -0.0062759946 0 0.5063090151 -1.3593803371 -1.9503348917 0 1.277358182 -1.4187317066 -1.3529181405 0 0.4331959211 1.4390663952 -1.9703563486 0 -0.2751869299 1.6764349475 -1.3394787539 0 0.4060942195 0.4582363963 -2.0162884755 0 0.4053729847 -1.5490978526 1.6804959291 0 -0.3222793 -1.7536577594 1.0570636168 0 1.2126227102 -1.5566388799 1.1281547695 0 0.319315835 1.152573481 1.9951966774 0 0.2551985626 1.4123810775 2.9222128738 0 0.3047314344 0.1627490802 1.9761365801 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:2.5852,-1.2324,-.0557;2.6663,-.2505,-.001;3.4811,-1.5896,-.0442;-3.8713,.0563,.7105;-2.2914,-1.2987,-.1734;-.2556,-1.6182,-1.393;2.3613,1.497,.0771;1.7681,1.5554,-.7034;-1.4283,2.0025,.074;-1.6967,2.9195,.2124;1.7411,1.4891,.8326;-.8433,1.7715,.8331;-1.596,-1.9988,-.212;-2.0624,-2.8408,-.28;-3.3657,.075,-.1114;-2.7284,.8178,-.0063;.5063,-1.3594,-1.9503;1.2774,-1.4187,-1.3529;.4332,1.4391,-1.9704;-.2752,1.6764,-1.3395;.4061,.4582,-2.0163;.4054,-1.5491,1.6805;-.3223,-1.7537,1.0571;1.2126,-1.5566,1.1282;.3193,1.1526,1.9952;.2552,1.4124,2.9222;.3047,.1627,1.9761; 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 CONF77 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 45 611.2022025427 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) -0.0260914048 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986776 0.000000 0.964553 1.568082 0.000000 6.628244 6.583375 7.572034 0.000000 4.878386 5.070214 5.781184 2.261334 0.000000 3.163426 3.513663 3.972769 4.505753 2.394522 0.000000 2.741771 1.775617 3.285664 6.428223 5.433787 4.325930 0.000000 2.976415 2.135737 3.641413 6.004111 4.990628 3.826584 0.982054 0.000000 5.156546 4.674198 6.084390 3.187620 3.421174 4.078859 3.823229 3.319890 0.000000 5.970268 5.397223 6.870706 3.629684 4.277347 5.024379 4.302216 3.834612 0.965355 0.000000 2.984681 2.139477 3.643484 5.793653 5.004459 4.312236 0.977522 1.537645 3.299115 3.774715 0.000000 4.644089 4.135403 5.546761 3.482198 3.540656 4.097663 3.303990 3.037595 0.985868 1.559286 2.599722 0.000000 4.253665 4.611751 5.096260 3.201815 0.987498 1.826529 5.288117 4.918440 4.015062 4.937580 4.938898 3.984212 0.000000 4.923137 5.398936 5.687823 3.556160 1.562596 2.449113 6.205901 5.846276 4.897476 5.792822 5.869636 4.898819 0.964955 0.000000 6.093027 6.041795 7.046515 0.965084 1.745029 3.765906 5.903908 5.375708 2.739195 3.313842 5.382357 3.183190 2.728116 3.198222 0.000000 5.695624 5.499521 6.659951 1.549103 2.167649 3.737907 5.135538 4.609674 1.760767 2.351454 4.596823 2.273298 3.042714 3.728780 0.984340 0.000000 2.815569 3.113670 3.540558 5.314842 3.314828 0.978837 3.963596 3.412170 4.375301 5.276280 4.169309 4.401272 2.801831 3.403390 4.520136 4.356955 0.000000 1.851448 2.263068 2.568712 5.739513 3.760504 1.546419 3.423604 3.083521 4.589328 5.487716 3.667011 4.410580 3.145511 3.785191 5.032947 4.781412 0.977213 0.000000 3.928595 3.423415 4.708789 5.256180 4.260016 3.186631 2.813004 1.844115 2.821727 3.390046 3.093455 3.098267 4.362145 5.234754 4.443886 3.773518 2.799473 3.043164 0.000000 4.276827 3.762588 5.143387 4.445112 3.778394 3.295120 2.998336 2.143458 1.853101 2.444202 2.969547 2.247637 4.064860 4.972129 3.691087 2.921140 3.193753 3.462749 0.977833 0.000000 3.383885 3.110013 4.187888 5.088497 3.709364 2.266691 3.046967 2.186906 3.181079 3.930191 3.310724 3.377065 3.647024 4.471232 4.242876 3.740946 1.821572 2.173056 0.982279 1.551201 0.000000 2.804643 3.102542 3.526464 4.669924 3.282078 3.144545 3.959182 4.144626 4.307837 5.151872 3.425464 3.647386 2.790925 3.406193 4.479874 4.274128 3.637185 3.158948 4.717904 4.470735 4.206615 0.000000 3.156427 3.508667 3.962949 3.998958 2.366076 2.454728 4.327651 4.291719 4.037179 4.943722 3.850116 3.570462 1.814657 2.449036 3.737843 3.678682 3.144274 2.911877 4.464247 4.184635 3.855969 0.979791 0.000000 1.841307 2.257048 2.553670 5.349982 3.746798 2.918189 3.427638 3.653478 4.555617 5.416452 3.105356 3.923025 3.143220 3.789198 5.015925 4.738864 3.164631 2.485746 4.379786 4.330769 3.820698 0.978156 1.549127 0.000000 3.876650 3.385576 4.655685 4.518122 4.186572 4.414485 2.822692 3.089302 2.732714 3.219363 1.867178 1.756446 4.297832 5.176510 4.379268 3.661517 4.681036 4.328895 3.977519 3.427525 4.072057 2.721299 3.120564 2.981542 0.000000 4.614285 4.138144 5.312041 4.874274 4.839213 5.297784 3.540866 3.931225 3.360789 3.663871 2.565212 2.387456 4.988634 5.806471 4.909374 4.222747 5.611367 5.228456 4.895879 4.302679 5.032093 3.214774 3.719686 3.598664 0.964868 0.000000 3.357851 3.107599 4.152298 4.364903 3.673714 3.851875 3.100985 3.355731 3.163302 3.836103 2.264964 2.283077 3.615667 4.440149 4.223421 3.682272 4.216004 3.811783 4.149734 3.690644 4.004628 1.740101 2.215954 2.121234 0.990115 1.568150 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:-2.614,1.1525,.1308;-2.6663,.1696,.0618;-3.5197,1.4786,.1924;3.8838,-.0295,.6914;2.2572,1.3783,-.0056;.2017,1.7879,-1.1635;-2.3104,-1.564,-.0827;-1.7231,-1.5061,-.8677;1.4921,-1.9521,-.1712;1.788,-2.8707,-.151;-1.6835,-1.6328,.6642;.9078,-1.8359,.6143;1.5416,2.0567,.0483;1.9829,2.914,.0843;3.3712,.0403,-.1233;2.7567,-.7284,-.109;-.5577,1.5787,-1.7446;-1.3245,1.5394,-1.1401;-.4041,-1.1916,-2.1176;.3167,-1.4852,-1.5257;-.4058,-.2124,-2.0397;-.428,1.313,1.8805;.2875,1.616,1.2837;-1.2403,1.366,1.3382;-.2611,-1.403,1.8518;-.1808,-1.7753,2.7383;-.2752,-.4186,1.9575; 0.8212424 0.6428613 0.5720866 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= 2.67D-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 -688.330715656639 -688.330715656617 0.000000000023 -688.330715657 2 6.859652745444e+02 -2.849782919150e+03 8.643009501578e+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 7.7312 160.37 0.0237 0.000 45 46 0.69320 -688.046600114 2 Singlet-A 7.8407 158.13 0.0297 0.000 42 46 -0.11258 44 46 0.67684 3 Singlet-A 7.9267 156.41 0.0061 0.000 42 46 0.50176 43 46 -0.47100 4 Singlet-A 7.9387 156.18 0.0982 0.000 40 46 0.13594 42 46 0.45774 43 46 0.48409 5 Singlet-A 8.0084 154.82 0.0504 0.000 41 46 0.66999 41 47 -0.14073 6 Singlet-A 8.0641 153.75 0.0502 0.000 39 46 0.14436 40 46 0.64966 40 48 -0.12196 43 46 -0.11270 7 Singlet-A 8.1249 152.60 0.0247 0.000 38 46 -0.15657 38 47 0.13120 39 46 0.63399 40 46 -0.14192 41 47 -0.11133 8 Singlet-A 8.2169 150.89 0.1332 0.000 37 46 0.33813 38 46 0.56945 39 46 0.11147 39 47 0.13379 9 Singlet-A 8.2483 150.31 0.1617 0.000 37 46 0.58549 38 46 -0.31570 39 47 -0.11413 10 Singlet-A 8.7825 141.17 0.0025 0.000 44 47 0.13204 45 47 0.66978 45 48 0.10492 11 Singlet-A 8.8859 139.53 0.0131 0.000 44 47 0.65784 45 47 -0.11393 45 48 -0.11212 12 Singlet-A 8.9364 138.74 0.0234 0.000 43 47 0.18821 45 48 0.64168 13 Singlet-A 8.9617 138.35 0.0166 0.000 42 47 -0.11514 43 46 -0.10614 43 47 0.62306 45 48 -0.16619 14 Singlet-A 8.9691 138.23 0.0208 0.000 39 47 0.14496 41 47 -0.10801 42 47 0.63169 43 47 0.13800 15 Singlet-A 9.0139 137.55 0.0127 0.000 38 47 -0.13842 39 46 0.15885 39 47 -0.26760 39 50 -0.14834 41 47 0.48170 41 48 -0.14252 42 47 0.22622 16 Singlet-A 9.0313 137.28 0.0103 0.000 36 46 -0.11536 38 47 0.12480 39 47 0.37588 41 46 0.15236 41 47 0.26027 41 48 -0.17014 41 50 -0.10843 44 48 -0.35277 17 Singlet-A 9.0606 136.84 0.0386 0.000 39 47 0.25586 41 47 0.14530 41 48 -0.13028 44 48 0.53750 45 49 -0.15662 18 Singlet-A 9.0992 136.26 0.0444 0.000 36 46 0.30231 38 48 -0.10669 41 48 -0.22428 42 48 0.49699 43 48 0.15300 19 Singlet-A 9.1395 135.66 0.0138 0.000 38 46 -0.10957 38 47 -0.20788 38 48 0.22629 39 46 0.10620 39 47 0.11545 39 48 -0.14529 40 48 0.17783 41 47 0.12691 41 48 0.33486 41 50 -0.11633 42 48 0.33306 43 48 0.11079 20 Singlet-A 9.1475 135.54 0.0033 0.000 40 48 0.22809 42 48 -0.27155 43 48 0.50015 45 49 0.24793 PT3872.200S Sat Oct 1 01:31:25 2022 -19.13153 -19.12955 -19.12835 -19.12806 -19.12476 -19.11468 -19.11409 -19.11181 -19.10967 -1.02979 -1.02128 -1.02058 -1.01423 -1.00665 -1.00393 -0.99818 -0.99604 -0.98670 -0.54591 -0.54342 -0.53919 -0.53535 -0.53125 -0.52438 -0.52320 -0.51931 -0.51767 -0.44650 -0.43321 -0.41271 -0.40871 -0.40272 -0.39234 -0.38535 -0.38247 -0.36580 -0.33218 -0.33020 -0.32697 -0.32623 -0.32315 -0.31868 -0.31770 -0.31463 -0.30970 0.00450 0.03941 0.04514 0.05874 0.07323 0.08508 0.09304 0.10191 0.10575 0.11560 0.12656 0.13178 0.13952 0.14466 0.14948 0.15381 0.15773 0.17078 0.17490 0.18322 0.18965 0.19840 0.20429 0.20791 0.21173 0.21715 0.22517 0.23137 0.24142 0.24350 0.24790 0.24933 0.25860 0.26432 0.27015 0.27126 0.27636 0.28172 0.28946 0.29337 0.29478 0.29803 0.30269 0.31412 0.33089 0.35713 0.36222 0.43258 0.43719 0.45031 0.46571 0.47039 0.48643 0.51017 0.51893 0.52578 0.53322 0.53646 0.56028 0.56743 0.57060 0.57659 0.58579 0.59588 0.60692 0.62138 0.63941 0.64454 0.65482 0.66282 0.67582 0.68054 0.93341 0.94583 0.95657 0.96657 0.97448 0.99259 1.00289 1.01117 1.01864 1.03032 1.03570 1.03940 1.04841 1.05276 1.05462 1.06601 1.07032 1.07746 1.07875 1.09277 1.09794 1.10783 1.11696 1.12037 1.13992 1.14944 1.16494 1.21911 1.23297 1.25030 1.27438 1.28821 1.29228 1.30400 1.30466 1.32703 1.33381 1.34305 1.36272 1.37818 1.39011 1.39185 1.39709 1.41012 1.42590 1.44005 1.45632 1.47021 1.48295 1.49580 1.51763 1.54215 1.54839 1.56443 1.57202 1.58297 1.59447 1.62547 1.63949 1.64670 1.65632 1.67279 1.70763 1.71917 1.74315 1.75549 1.77826 1.78315 1.80100 1.80871 1.81916 1.84964 2.01972 2.03902 2.04958 2.05320 2.05961 2.15844 2.22470 2.24246 2.29192 2.31855 2.33279 2.34341 2.36640 2.38584 2.39495 2.41313 2.42179 2.45996 2.52145 2.55533 2.57179 2.58192 2.61445 2.67440 2.68393 2.70732 2.71091 2.72014 2.72770 2.76858 2.77350 2.78001 2.78870 2.83626 2.86038 2.86938 3.07277 3.07538 3.08159 3.09170 3.10072 3.10543 3.11255 3.12276 3.12910 3.13225 3.14263 3.15455 3.16155 3.16601 3.17200 3.18525 3.20497 3.21612 3.28974 3.30367 3.31673 3.31956 3.32764 3.33651 3.35293 3.36500 3.40456 3.68562 3.69522 3.69719 3.71842 3.72391 3.73041 3.73519 3.75587 3.78629 3.90192 3.91196 3.91578 3.92587 3.92761 3.94165 3.94802 3.95592 3.96628 4.99679 5.00583 5.01858 5.02601 5.03239 5.04297 5.05285 5.06277 5.08092 5.35461 5.39249 5.39995 5.42677 5.44523 5.45757 5.48099 5.50137 5.54344 5.64973 5.65703 5.66266 5.66664 5.67490 5.68726 5.72852 5.75464 5.80379 49.87700 49.90960 49.92070 49.92127 49.92429 49.92588 49.93852 49.94472 49.98056 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 -0.784646 0.405266 0.360771 0.319869 0.433171 0.392919 -0.745919 0.374515 -0.732429 0.338514 0.371553 0.411393 -0.786438 0.348812 -0.742698 0.419760 -0.762598 0.375732 -0.804864 0.384841 0.406150 -0.747993 0.391755 0.376098 -0.765455 0.351468 0.410455 -0.00000 4.3679 -0.7757 7.8326 9.0017 -50.3530 -52.2818 -75.4564 -9.6946 4.5321 -8.5358 9.0107 7.0819 -16.0926 -9.6946 4.5321 -8.5358 -0.4296 -5.8260 57.0652 51.8511 39.0602 36.1878 12.3530 -27.9641 23.0042 2.2362 -1052.3189 -694.9945 -727.8845 -136.5520 106.5873 -34.4457 -19.0388 -9.5701 -98.1851 -285.3765 -314.6323 -291.6254 3.7059 -11.2419 6.9724 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF77 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3307157 RMSD=8.199e-09 PG=C01 [X(H18O9)] 0 2.5851539982 -1.2324411334 -0.0556799541 0 2.666323345 -0.2505283633 -0.001046946 0 3.4810525274 -1.589646557 -0.0441787832 0 -3.8712905645 0.056332709 0.7104785573 0 -2.2913610378 -1.2987281457 -0.1734130018 0 -0.2556190588 -1.6181920751 -1.3930166349 0 2.3613228439 1.4969518196 0.0770728024 0 1.7681355707 1.5553855806 -0.7034045553 0 -1.4283268502 2.0025436636 0.0739937735 0 -1.6966563764 2.9194646217 0.2124319301 0 1.7410749147 1.4891133901 0.8325729376 0 -0.8432669724 1.7714819856 0.8331057869 0 -1.5959828325 -1.9988079485 -0.2120147525 0 -2.0624454155 -2.8407863407 -0.2800051128 0 -3.3656873484 0.0749881437 -0.1113518357 0 -2.7284288003 0.8178111695 -0.0062759946 0 0.5063090151 -1.3593803371 -1.9503348917 0 1.277358182 -1.4187317066 -1.3529181405 0 0.4331959211 1.4390663952 -1.9703563486 0 -0.2751869299 1.6764349475 -1.3394787539 0 0.4060942195 0.4582363963 -2.0162884755 0 0.4053729847 -1.5490978526 1.6804959291 0 -0.3222793 -1.7536577594 1.0570636168 0 1.2126227102 -1.5566388799 1.1281547695 0 0.319315835 1.152573481 1.9951966774 0 0.2551985626 1.4123810775 2.9222128738 0 0.3047314344 0.1627490802 1.9761365801 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:2.5852,-1.2324,-.0557;2.6663,-.2505,-.001;3.4811,-1.5896,-.0442;-3.8713,.0563,.7105;-2.2914,-1.2987,-.1734;-.2556,-1.6182,-1.393;2.3613,1.497,.0771;1.7681,1.5554,-.7034;-1.4283,2.0025,.074;-1.6967,2.9195,.2124;1.7411,1.4891,.8326;-.8433,1.7715,.8331;-1.596,-1.9988,-.212;-2.0624,-2.8408,-.28;-3.3657,.075,-.1114;-2.7284,.8178,-.0063;.5063,-1.3594,-1.9503;1.2774,-1.4187,-1.3529;.4332,1.4391,-1.9704;-.2752,1.6764,-1.3395;.4061,.4582,-2.0163;.4054,-1.5491,1.6805;-.3223,-1.7537,1.0571;1.2126,-1.5566,1.1282;.3193,1.1526,1.9952;.2552,1.4124,2.9222;.3047,.1627,1.9761; 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 CONF77 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 45 611.2022025427 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) -0.0260914048 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986776 0.000000 0.964553 1.568082 0.000000 6.628244 6.583375 7.572034 0.000000 4.878386 5.070214 5.781184 2.261334 0.000000 3.163426 3.513663 3.972769 4.505753 2.394522 0.000000 2.741771 1.775617 3.285664 6.428223 5.433787 4.325930 0.000000 2.976415 2.135737 3.641413 6.004111 4.990628 3.826584 0.982054 0.000000 5.156546 4.674198 6.084390 3.187620 3.421174 4.078859 3.823229 3.319890 0.000000 5.970268 5.397223 6.870706 3.629684 4.277347 5.024379 4.302216 3.834612 0.965355 0.000000 2.984681 2.139477 3.643484 5.793653 5.004459 4.312236 0.977522 1.537645 3.299115 3.774715 0.000000 4.644089 4.135403 5.546761 3.482198 3.540656 4.097663 3.303990 3.037595 0.985868 1.559286 2.599722 0.000000 4.253665 4.611751 5.096260 3.201815 0.987498 1.826529 5.288117 4.918440 4.015062 4.937580 4.938898 3.984212 0.000000 4.923137 5.398936 5.687823 3.556160 1.562596 2.449113 6.205901 5.846276 4.897476 5.792822 5.869636 4.898819 0.964955 0.000000 6.093027 6.041795 7.046515 0.965084 1.745029 3.765906 5.903908 5.375708 2.739195 3.313842 5.382357 3.183190 2.728116 3.198222 0.000000 5.695624 5.499521 6.659951 1.549103 2.167649 3.737907 5.135538 4.609674 1.760767 2.351454 4.596823 2.273298 3.042714 3.728780 0.984340 0.000000 2.815569 3.113670 3.540558 5.314842 3.314828 0.978837 3.963596 3.412170 4.375301 5.276280 4.169309 4.401272 2.801831 3.403390 4.520136 4.356955 0.000000 1.851448 2.263068 2.568712 5.739513 3.760504 1.546419 3.423604 3.083521 4.589328 5.487716 3.667011 4.410580 3.145511 3.785191 5.032947 4.781412 0.977213 0.000000 3.928595 3.423415 4.708789 5.256180 4.260016 3.186631 2.813004 1.844115 2.821727 3.390046 3.093455 3.098267 4.362145 5.234754 4.443886 3.773518 2.799473 3.043164 0.000000 4.276827 3.762588 5.143387 4.445112 3.778394 3.295120 2.998336 2.143458 1.853101 2.444202 2.969547 2.247637 4.064860 4.972129 3.691087 2.921140 3.193753 3.462749 0.977833 0.000000 3.383885 3.110013 4.187888 5.088497 3.709364 2.266691 3.046967 2.186906 3.181079 3.930191 3.310724 3.377065 3.647024 4.471232 4.242876 3.740946 1.821572 2.173056 0.982279 1.551201 0.000000 2.804643 3.102542 3.526464 4.669924 3.282078 3.144545 3.959182 4.144626 4.307837 5.151872 3.425464 3.647386 2.790925 3.406193 4.479874 4.274128 3.637185 3.158948 4.717904 4.470735 4.206615 0.000000 3.156427 3.508667 3.962949 3.998958 2.366076 2.454728 4.327651 4.291719 4.037179 4.943722 3.850116 3.570462 1.814657 2.449036 3.737843 3.678682 3.144274 2.911877 4.464247 4.184635 3.855969 0.979791 0.000000 1.841307 2.257048 2.553670 5.349982 3.746798 2.918189 3.427638 3.653478 4.555617 5.416452 3.105356 3.923025 3.143220 3.789198 5.015925 4.738864 3.164631 2.485746 4.379786 4.330769 3.820698 0.978156 1.549127 0.000000 3.876650 3.385576 4.655685 4.518122 4.186572 4.414485 2.822692 3.089302 2.732714 3.219363 1.867178 1.756446 4.297832 5.176510 4.379268 3.661517 4.681036 4.328895 3.977519 3.427525 4.072057 2.721299 3.120564 2.981542 0.000000 4.614285 4.138144 5.312041 4.874274 4.839213 5.297784 3.540866 3.931225 3.360789 3.663871 2.565212 2.387456 4.988634 5.806471 4.909374 4.222747 5.611367 5.228456 4.895879 4.302679 5.032093 3.214774 3.719686 3.598664 0.964868 0.000000 3.357851 3.107599 4.152298 4.364903 3.673714 3.851875 3.100985 3.355731 3.163302 3.836103 2.264964 2.283077 3.615667 4.440149 4.223421 3.682272 4.216004 3.811783 4.149734 3.690644 4.004628 1.740101 2.215954 2.121234 0.990115 1.568150 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:-2.614,1.1525,.1308;-2.6663,.1696,.0618;-3.5197,1.4786,.1924;3.8838,-.0295,.6914;2.2572,1.3783,-.0056;.2017,1.7879,-1.1635;-2.3104,-1.564,-.0827;-1.7231,-1.5061,-.8677;1.4921,-1.9521,-.1712;1.788,-2.8707,-.151;-1.6835,-1.6328,.6642;.9078,-1.8359,.6143;1.5416,2.0567,.0483;1.9829,2.914,.0843;3.3712,.0403,-.1233;2.7567,-.7284,-.109;-.5577,1.5787,-1.7446;-1.3245,1.5394,-1.1401;-.4041,-1.1916,-2.1176;.3167,-1.4852,-1.5257;-.4058,-.2124,-2.0397;-.428,1.313,1.8805;.2875,1.616,1.2837;-1.2403,1.366,1.3382;-.2611,-1.403,1.8518;-.1808,-1.7753,2.7383;-.2752,-.4186,1.9575; 0.8212424 0.6428613 0.5720866 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= 1.56D-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= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337789932770 -688.354629307953 -0.016839375182 -688.354700174282 -0.000070866330 -688.354713052663 -0.000012878381 -688.354720037732 -0.000006985069 -688.354720092228 -0.000000054497 -688.354720107855 -0.000000015627 -688.354720108144 -0.000000000289 -688.354720108 8 6.859050716910e+02 -2.849980129955e+03 8.645343593647e+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. PT1195.500S Sat Oct 1 01:34:01 2022 -19.13125 -19.12922 -19.12806 -19.12772 -19.12463 -19.11463 -19.11389 -19.11178 -19.10952 -1.02892 -1.02036 -1.01975 -1.01332 -1.00563 -1.00286 -0.99714 -0.99501 -0.98556 -0.54491 -0.54235 -0.53820 -0.53435 -0.53027 -0.52336 -0.52216 -0.51814 -0.51657 -0.44657 -0.43320 -0.41286 -0.40877 -0.40281 -0.39252 -0.38553 -0.38256 -0.36606 -0.33237 -0.33047 -0.32722 -0.32644 -0.32343 -0.31894 -0.31787 -0.31490 -0.30993 0.00341 0.03774 0.04329 0.05713 0.07117 0.08374 0.09148 0.10036 0.10505 0.11464 0.12592 0.13054 0.13804 0.14273 0.14772 0.15218 0.15615 0.16903 0.17318 0.18082 0.18736 0.19596 0.20119 0.20413 0.20940 0.21433 0.22024 0.22621 0.23793 0.23860 0.24297 0.24680 0.25658 0.26010 0.26807 0.26884 0.27274 0.27803 0.28684 0.28992 0.29069 0.29530 0.29953 0.30875 0.31713 0.34662 0.35074 0.39361 0.40951 0.43600 0.44861 0.45710 0.46419 0.48211 0.48714 0.49289 0.50207 0.50382 0.51640 0.52080 0.52848 0.53427 0.54550 0.55404 0.55575 0.55872 0.57111 0.58107 0.58962 0.60272 0.60807 0.61042 0.62216 0.64177 0.65550 0.66330 0.67634 0.68272 0.69373 0.70325 0.71234 0.72720 0.73281 0.74318 0.74649 0.77691 0.79868 0.80735 0.81160 0.82660 0.83519 0.84445 0.84471 0.85515 0.85834 0.86810 0.87188 0.88206 0.88759 0.89509 0.90059 0.90892 0.91428 0.92361 0.92712 0.93090 0.94197 0.95184 0.95671 0.96653 0.97882 0.98139 0.98719 0.99691 1.00415 1.01364 1.02696 1.02857 1.03650 1.04192 1.05028 1.05865 1.06251 1.07078 1.07938 1.08136 1.09252 1.10437 1.10966 1.11881 1.13277 1.13463 1.13665 1.15744 1.16421 1.17664 1.18867 1.19108 1.20457 1.20909 1.21514 1.22555 1.23310 1.24114 1.26678 1.27404 1.28507 1.29705 1.30504 1.31972 1.33295 1.35179 1.35850 1.36933 1.37439 1.37870 1.39400 1.39987 1.41414 1.42804 1.43651 1.46144 1.47895 1.48754 1.50467 1.51088 1.52835 1.54761 1.55242 1.57058 1.57119 1.57401 1.57872 1.59512 1.60400 1.61917 1.64622 1.68001 1.69743 1.71070 1.74704 1.76432 1.77546 1.78203 1.80115 1.80803 1.84893 1.87996 1.92717 1.96348 2.03818 2.04594 2.06799 2.07646 2.07955 2.12752 2.13770 2.19351 2.22120 2.22663 2.23922 2.26153 2.26778 2.29572 2.33289 2.34118 2.37590 2.70557 2.71656 2.72630 2.73116 2.74319 2.74765 2.76277 2.78993 2.79859 2.82764 2.86337 2.86976 2.88151 2.89224 2.93297 2.93872 2.98602 3.05343 3.06820 3.10694 3.12910 3.16327 3.16705 3.20116 3.20216 3.21936 3.23353 3.24357 3.25581 3.26589 3.27688 3.28071 3.31140 3.32830 3.34186 3.34959 3.37226 3.37902 3.40043 3.40453 3.41551 3.42142 3.43367 3.43746 3.43952 3.44534 3.45713 3.47161 3.47722 3.49043 3.50000 3.50790 3.51073 3.51263 3.52462 3.53973 3.54699 3.56020 3.58138 3.59398 3.60034 3.60793 3.63327 3.79344 3.80358 3.83703 3.86432 3.88349 3.88493 3.95401 3.95849 3.99485 4.00244 4.02545 4.03422 4.04093 4.05633 4.12669 4.13658 4.14965 4.17095 4.17868 4.18488 4.18876 4.20461 4.21991 4.22833 4.24643 4.26148 4.28596 4.30588 4.31651 4.34054 4.35913 4.38953 4.39416 4.40639 4.42483 4.44388 4.63668 4.64283 4.64750 4.64804 4.65777 4.68801 4.76171 4.77903 4.81379 4.82452 4.84371 4.84750 4.86563 4.88793 4.89597 4.90489 4.92363 4.92928 5.02054 5.04069 5.04677 5.05012 5.05540 5.14564 5.15394 5.15987 5.18619 5.19341 5.20645 5.21706 5.21982 5.22763 5.25120 5.26209 5.26962 5.27181 5.28537 5.29929 5.30879 5.31989 5.32335 5.33301 5.34203 5.35526 5.35857 5.37340 5.38428 5.39511 5.40501 5.40656 5.42075 5.43084 5.43520 5.43992 5.45184 5.45619 5.46708 5.47411 5.48982 5.52290 5.53716 5.55572 5.57006 5.57347 5.58202 5.58650 5.59204 5.59609 5.60074 5.60736 5.62252 5.62552 5.64817 5.68120 5.69519 5.70218 5.70900 5.73115 5.75900 5.77133 5.77961 5.78950 5.81618 5.83146 5.86064 5.87244 5.90168 5.92496 5.95111 5.96562 6.93246 6.95337 6.95829 6.98050 6.98319 6.99353 6.99925 7.01215 7.02284 7.02706 7.03145 7.05190 7.06166 7.08240 7.10884 7.11989 7.13366 7.18070 14.36330 14.37265 14.37832 14.38104 14.38269 14.38585 14.39139 14.39460 14.39812 14.40104 14.40522 14.40667 14.41542 14.42180 14.43336 14.43961 14.44490 14.45094 14.45687 14.46301 14.47212 14.47723 14.48584 14.49151 14.49927 14.50493 14.52701 14.66709 14.67165 14.67714 14.68299 14.68849 14.70035 14.70269 14.71138 14.72097 15.05095 15.05926 15.06355 15.06529 15.06850 15.07940 15.08278 15.08720 15.09117 50.00930 50.02063 50.03134 50.03833 50.04044 50.07224 50.08191 50.08609 50.10642 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 -0.748755 0.441168 0.322531 0.298200 0.483040 0.428336 -0.813886 0.408376 -0.756483 0.298113 0.388298 0.466670 -0.768353 0.297866 -0.812064 0.499261 -0.829135 0.396465 -0.871319 0.421641 0.439804 -0.844022 0.435114 0.401881 -0.768790 0.314609 0.471435 -0.00000 4.2321 -0.7641 7.5428 8.6826 -49.8113 -51.8602 -74.1551 -9.2444 4.3427 -8.2462 8.7976 6.7487 -15.5462 -9.2444 4.3427 -8.2462 -0.8626 -5.9705 55.1032 50.3813 38.3060 34.5659 11.6360 -27.3154 22.1711 2.1206 -1042.9618 -693.3749 -714.5011 -130.3585 102.3383 -32.8248 -18.3765 -8.1222 -95.2777 -282.7033 -312.9096 -286.6827 4.1239 -11.0855 7.1512 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF77 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3547201 RMSD=7.244e-09 Dipole=-1.6382957,-0.0278991,2.9973865 Quadrupole=6.0945824,3.5926313,-9.6872137,-6.4190809,-3.9867072,8.1841083 PG=C01 [X(H18O9)] 0 2.5851539982 -1.2324411334 -0.0556799541 0 2.666323345 -0.2505283633 -0.001046946 0 3.4810525274 -1.589646557 -0.0441787832 0 -3.8712905645 0.056332709 0.7104785573 0 -2.2913610378 -1.2987281457 -0.1734130018 0 -0.2556190588 -1.6181920751 -1.3930166349 0 2.3613228439 1.4969518196 0.0770728024 0 1.7681355707 1.5553855806 -0.7034045553 0 -1.4283268502 2.0025436636 0.0739937735 0 -1.6966563764 2.9194646217 0.2124319301 0 1.7410749147 1.4891133901 0.8325729376 0 -0.8432669724 1.7714819856 0.8331057869 0 -1.5959828325 -1.9988079485 -0.2120147525 0 -2.0624454155 -2.8407863407 -0.2800051128 0 -3.3656873484 0.0749881437 -0.1113518357 0 -2.7284288003 0.8178111695 -0.0062759946 0 0.5063090151 -1.3593803371 -1.9503348917 0 1.277358182 -1.4187317066 -1.3529181405 0 0.4331959211 1.4390663952 -1.9703563486 0 -0.2751869299 1.6764349475 -1.3394787539 0 0.4060942195 0.4582363963 -2.0162884755 0 0.4053729847 -1.5490978526 1.6804959291 0 -0.3222793 -1.7536577594 1.0570636168 0 1.2126227102 -1.5566388799 1.1281547695 0 0.319315835 1.152573481 1.9951966774 0 0.2551985626 1.4123810775 2.9222128738 0 0.3047314344 0.1627490802 1.9761365801