Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF53 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4621,1.1534,1.2285;1.2662,1.2499,.2761;1.4946,.1863,1.3478;-1.4281,-.2238,1.9837;-2.0816,.8197,-.7175;1.7379,-.0023,-2.3668;1.0656,-2.6138,-1.2069;1.5356,-1.9766,-1.7921;-2.5332,2.4289,.0423;-3.4463,2.3128,.3213;.1334,-2.4543,-1.3876;-2.0063,2.2529,.849;-1.6734,-.0333,-.9677;-1.5973,-.5061,-.1129;-1.4675,-1.1194,1.6103;-.5298,-1.3942,1.5771;2.2623,-.7305,-2.7656;1.8798,-.8549,-3.6396;.7236,1.0766,-1.4529;-.1466,.6248,-1.3029;.5051,1.9132,-1.8769;-1.0017,1.6601,2.1913;-.0711,1.537,1.8797;-.9449,2.1669,3.0069;1.2284,-1.6499,1.2921;1.6915,-2.29,1.8412;1.2269,-2.0236,.3764; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211528/Gau-34414.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211528/" 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 CONF53 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 4 5 5 6 6 7 7 7 8 9 9 12 13 13 14 15 16 17 19 19 22 22 25 25 2 3 23 19 25 15 22 9 13 17 19 8 11 27 17 10 12 22 14 20 15 16 25 18 20 21 23 24 26 27 0.9771 0.9749 1.7093 1.8204 1.8563 0.9711 1.9427 1.836 0.9782 0.9819 1.7401 0.9846 0.9628 1.6974 1.7403 0.9618 0.9795 1.7783 0.9797 1.696 1.8337 0.9777 1.7994 0.9622 0.9919 0.963 0.9892 0.9619 0.9621 0.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 15 8 8 11 5 5 10 5 5 14 4 4 14 6 6 8 2 2 2 6 6 20 4 4 4 12 12 23 3 3 3 16 16 26 1 1 1 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 23 23 22 11 27 27 10 12 12 14 20 20 14 16 16 8 18 18 6 20 21 20 21 21 12 23 24 23 24 24 16 26 27 26 27 27 102.941 99.7485 101.8806 160.7896 104.0866 106.4973 102.0879 104.3425 92.9229 104.4824 103.3058 95.0393 106.8462 93.1985 103.4947 97.4712 94.6379 104.6231 104.4474 112.5882 99.2736 113.7681 107.968 116.0827 105.2614 96.8118 92.989 127.9151 109.5857 119.8515 106.0879 89.7009 124.8912 113.6832 118.3233 101.468 106.1293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 9 17 7 9 13 15 13 1 7 1 1 9 17 7 9 13 15 13 1 7 2 3 5 6 8 12 14 16 20 23 27 2 3 5 6 8 12 14 16 20 23 27 19 25 13 19 17 22 15 25 19 22 25 19 25 13 19 17 22 15 25 19 22 25 4 4 1 7 1 6 1 19 3 5 2 4 4 1 7 1 6 1 19 3 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.9458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.8929 167.0054 170.0087 175.6963 172.9338 175.0519 169.2991 178.9519 174.1766 178.2315 187.8366 169.1084 176.7394 178.0694 183.5963 186.7612 171.9019 178.8624 184.9206 175.4364 174.3165 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 3 3 3 23 23 23 2 2 2 3 3 3 2 2 2 23 23 23 22 22 15 15 15 11 11 27 27 8 8 8 11 11 11 10 10 12 12 5 5 5 10 10 10 5 5 20 20 5 5 5 14 14 14 4 4 4 14 14 14 8 8 8 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 15 15 22 22 22 17 17 17 17 25 25 25 25 25 25 13 13 13 13 22 22 22 22 22 22 15 15 15 15 19 19 19 19 19 19 25 25 25 25 25 25 19 19 19 19 19 19 6 20 21 6 20 21 4 12 24 4 12 24 16 26 27 16 26 27 14 16 12 23 24 6 18 6 18 3 16 26 3 16 26 14 20 14 20 4 23 24 4 23 24 4 16 4 16 2 6 21 2 6 21 3 26 27 3 26 27 2 20 21 2 20 21 -49.0079 62.9042 173.3887 -151.8607 -39.9487 70.5358 87.1371 -9.6565 -142.4525 -17.6913 -114.4849 112.7191 -87.1352 148.2003 13.8998 13.6289 -111.0357 114.6638 -37.3709 61.1019 68.8673 -41.2716 -154.3757 54.1341 -51.742 -51.8327 -157.7088 23.758 116.8645 -119.5079 -84.4451 8.6613 132.289 -73.0541 179.8895 31.6289 -75.4274 -32.9016 61.492 -174.1144 71.0577 165.4513 -70.1551 -26.6871 -130.329 70.7259 -32.916 77.7863 -164.3633 -39.0411 -27.1812 90.6692 -144.0086 -20.4788 109.5012 -134.0001 73.0402 -156.9799 -40.4812 69.4701 -37.0237 -155.2031 174.0696 67.5758 -50.6036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 604.4584602178 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= 2.16D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 24 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00128 0.00173 0.00262 0.00297 0.00332 0.00403 0.00475 0.00530 0.00634 0.00879 0.01148 0.01157 0.01255 0.01611 0.01772 0.01824 0.02406 0.02823 0.03065 0.03189 0.03573 0.03869 0.03964 0.04231 0.04441 0.04583 0.04598 0.04893 0.05051 0.05109 0.05259 0.05427 0.05609 0.05727 0.05823 0.05868 0.06104 0.06266 0.06456 0.06567 0.06642 0.06731 0.06870 0.06990 0.07077 0.07367 0.07491 0.07886 0.08242 0.08823 0.09026 0.09253 0.09958 0.10304 0.11710 0.12977 0.43989 0.44698 0.46042 0.46992 0.47346 0.48365 0.48884 0.49801 0.49905 0.50315 0.51007 0.52463 0.54868 0.54995 0.55035 0.55072 0.55164 0.57675 -1.39499604e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 1.85154 1.84890 3.30185 3.45580 3.48332 1.84511 3.56642 3.47312 1.85358 1.85959 3.32868 1.86089 1.82551 3.30515 3.35886 1.82343 1.85570 3.38912 1.85450 3.28041 3.50808 1.84833 3.47353 1.82365 1.87272 1.82435 1.86999 1.82316 1.82311 1.86587 1.81240 1.76981 1.79108 2.85691 1.82714 1.85828 1.79256 1.94158 1.64113 1.83544 1.79799 1.68672 1.85932 1.61991 1.81230 1.77932 1.65431 1.83755 1.91976 1.88778 1.71815 2.03382 1.88096 2.05823 1.84673 1.64195 1.60554 2.19073 1.96117 2.14041 1.85586 1.50826 2.22009 1.92587 2.17932 1.69440 1.86026 2.99041 3.02187 2.91009 2.95604 3.04268 2.98062 3.05344 2.94124 3.08055 3.01225 3.04724 3.22943 3.02497 3.09103 3.06758 3.14786 3.22648 2.94435 3.14437 3.18186 3.04002 2.98918 -0.80772 1.12297 3.06841 -2.62916 -0.69847 1.24697 1.49542 -0.12945 -2.57027 -0.35699 -1.98186 1.86050 -1.49188 2.49404 0.17394 0.31179 -1.98548 1.97761 -0.78002 1.01831 1.37186 -0.59329 -2.54367 0.76676 -1.11463 -1.10003 -2.98142 0.55170 2.06379 -1.97090 -1.34180 0.17029 2.41878 -1.32336 3.09354 0.53461 -1.33169 -0.59042 1.02617 -2.99285 1.35661 2.97320 -1.04582 -0.49425 -2.30828 1.22418 -0.58985 1.37904 -2.95610 -0.71410 -0.45870 1.48934 -2.55184 -0.41929 1.91519 -2.33802 1.21979 -2.72891 -0.69893 1.22142 -0.58639 -2.68901 -3.13097 1.34440 -0.75822 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00001 0.00001 0.00013 -0.00020 -0.00046 0.00002 -0.00046 0.00017 -0.00002 0.00005 -0.00063 0.00001 -0.00000 -0.00020 -0.00003 -0.00000 -0.00000 -0.00003 0.00001 -0.00021 -0.00048 0.00001 -0.00034 0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00004 -0.00004 -0.00002 0.00024 0.00000 0.00005 -0.00032 -0.00011 0.00002 -0.00020 -0.00002 -0.00000 0.00011 0.00044 -0.00004 0.00009 -0.00035 0.00002 -0.00012 -0.00019 -0.00074 0.00010 -0.00017 0.00056 0.00037 -0.00005 -0.00038 0.00025 -0.00067 0.00058 0.00020 0.00009 0.00003 -0.00026 0.00012 0.00022 0.00038 -0.00027 -0.00020 -0.00022 -0.00014 0.00009 0.00031 0.00021 -0.00033 0.00018 -0.00009 -0.00036 0.00008 -0.00007 -0.00002 -0.00017 0.00025 -0.00001 -0.00001 -0.00008 0.00034 -0.00007 -0.00007 0.00088 -0.00065 -0.00018 -0.00029 -0.00086 -0.00039 -0.00050 0.00021 0.00059 -0.00042 0.00024 0.00062 -0.00040 -0.00031 -0.00047 0.00007 -0.00032 -0.00048 0.00006 -0.00116 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0.00017 0.00015 -0.00011 0.00001 0.00013 -0.00031 -0.00008 0.00004 -0.00002 0.00009 -0.00004 -0.00003 -0.00010 0.00005 -0.00002 -0.00055 -0.00002 -0.00012 -0.00010 0.00003 -0.00006 -0.00005 -0.00004 0.00001 -0.00011 -0.00006 -0.00001 -0.00013 -0.00004 -0.00001 0.00019 0.00010 0.00013 0.00033 0.00009 -0.00010 0.00013 -0.00001 -0.00000 -0.00007 -0.00011 -0.00002 -0.00006 0.00005 -0.00006 -0.00010 0.00009 -0.00002 -0.00006 0.00008 0.00004 0.00005 0.00001 -0.00014 -0.00015 -0.00001 -0.00026 -0.00028 -0.00013 -0.00010 -0.00003 0.00007 0.00013 0.00012 0.00001 0.00013 0.00009 -0.00002 0.00010 0.00000 -0.00009 0.00012 -0.00013 -0.00022 -0.00002 -0.00022 -0.00023 -0.00026 -0.00010 -0.00011 -0.00014 0.00002 0.00004 0.00022 -0.00013 -0.00066 0.00001 -0.00012 0.00024 -0.00001 0.00005 -0.00054 0.00001 0.00000 -0.00007 0.00009 0.00001 0.00001 -0.00003 0.00003 -0.00030 -0.00049 -0.00000 -0.00002 0.00002 0.00004 0.00001 -0.00004 -0.00000 0.00003 0.00004 -0.00004 0.00011 0.00017 -0.00003 0.00006 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0.00019 -0.00043 1.85156 1.84894 3.30207 3.45567 3.48266 1.84512 3.56630 3.47335 1.85357 1.85964 3.32814 1.86089 1.82551 3.30508 3.35895 1.82343 1.85571 3.38910 1.85452 3.28011 3.50759 1.84832 3.47351 1.82367 1.87276 1.82436 1.86995 1.82315 1.82313 1.86591 1.81236 1.76991 1.79125 2.85689 1.82719 1.85787 1.79245 1.94152 1.64082 1.83544 1.79798 1.68697 1.85978 1.61975 1.81235 1.77883 1.65439 1.83744 1.91965 1.88696 1.71832 2.03364 1.88141 2.05871 1.84670 1.64155 1.60577 2.19000 1.96191 2.14057 1.85596 1.50823 2.21983 1.92591 2.17953 1.69499 1.86000 2.99009 3.02185 2.91002 2.95617 3.04298 2.98082 3.05328 2.94158 3.08036 3.01189 3.04745 3.22904 3.02487 3.09090 3.06781 3.14794 3.22643 2.94423 3.14461 3.18184 3.03993 2.98951 -0.80839 1.12267 3.06802 -2.62998 -0.69892 1.24643 1.49559 -0.12885 -2.57080 -0.35682 -1.98125 1.85998 -1.49223 2.49356 0.17420 0.31157 -1.98582 1.97800 -0.78110 1.01668 1.37350 -0.59238 -2.54283 0.76702 -1.11427 -1.09959 -2.98089 0.55084 2.06316 -1.97102 -1.34261 0.16971 2.41872 -1.32234 3.09405 0.53543 -1.33136 -0.59109 1.02565 -2.99212 1.35580 2.97254 -1.04523 -0.49471 -2.30872 1.22401 -0.59000 1.37968 -2.95622 -0.71329 -0.45820 1.48908 -2.55118 -0.41877 1.91551 -2.33749 1.22010 -2.72880 -0.69862 1.22178 -0.58611 -2.68935 -3.13070 1.34459 -0.75865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001732 0.000557 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.763948e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 4 5 5 6 6 7 7 7 8 9 9 12 13 13 14 15 16 17 19 19 22 22 25 25 2 3 23 19 25 15 22 9 13 17 19 8 11 27 17 10 12 22 14 20 15 16 25 18 20 21 23 24 26 27 0.9798 0.9784 1.7473 1.8287 1.8433 0.9764 1.8873 1.8379 0.9809 0.9841 1.7615 0.9847 0.966 1.749 1.7774 0.9649 0.982 1.7934 0.9814 1.7359 1.8564 0.9781 1.8381 0.965 0.991 0.9654 0.9896 0.9648 0.9647 0.9874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 15 8 8 11 5 5 10 5 5 14 4 4 14 6 6 8 2 2 2 6 6 20 4 4 4 12 12 23 3 3 3 16 16 26 1 1 1 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 23 23 22 11 27 27 10 12 12 14 20 20 14 16 16 8 18 18 6 20 21 20 21 21 12 23 24 23 24 24 16 26 27 26 27 27 103.843 101.4025 102.6214 163.6891 104.6872 106.4718 102.7059 111.2443 94.0296 105.1632 103.0174 96.6418 106.5313 92.8139 103.8374 101.9478 94.7848 105.2838 109.9941 108.1618 98.4429 116.5296 107.771 117.9281 105.8097 94.077 91.9906 125.5196 112.367 122.6365 106.3329 86.4168 127.2019 110.3444 124.8658 97.0821 106.5853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 9 17 7 9 13 15 13 1 7 1 1 9 17 7 9 13 15 13 1 2 3 5 6 8 12 14 16 20 23 27 2 3 5 6 8 12 14 16 20 23 19 25 13 19 17 22 15 25 19 22 25 19 25 13 19 17 22 15 25 19 22 4 4 1 7 1 6 1 19 3 5 2 4 4 1 7 1 6 1 19 3 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.3378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.1405 166.736 169.3689 174.3327 170.7771 174.9492 168.5209 176.5027 172.589 174.5938 185.0326 173.318 177.1031 175.7592 180.3591 184.8637 168.6986 180.159 182.3071 174.1803 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 3 3 3 23 23 23 2 2 2 3 3 3 2 2 2 23 23 23 22 22 15 15 15 11 11 27 27 8 8 8 11 11 11 10 10 12 12 5 5 5 10 10 10 5 5 20 20 5 5 5 14 14 14 4 4 4 14 14 14 8 8 8 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 15 15 22 22 22 17 17 17 17 25 25 25 25 25 25 13 13 13 13 22 22 22 22 22 22 15 15 15 15 19 19 19 19 19 19 25 25 25 25 25 25 19 19 19 19 19 6 20 21 6 20 21 4 12 24 4 12 24 16 26 27 16 26 27 14 16 12 23 24 6 18 6 18 3 16 26 3 16 26 14 20 14 20 4 23 24 4 23 24 4 16 4 16 2 6 21 2 6 21 3 26 27 3 26 27 2 20 21 2 20 -46.2788 64.3417 175.8071 -150.6396 -40.0191 71.4463 85.6814 -7.4167 -147.2654 -20.4542 -113.5523 106.599 -85.4784 142.8977 9.9661 17.8645 -113.7594 113.309 -44.6919 58.3446 78.6017 -33.9931 -145.7414 43.9322 -63.8635 -63.0273 -170.823 31.61 118.2467 -112.9245 -76.8796 9.757 138.5858 -75.8227 177.2466 30.6306 -76.3001 -33.8286 58.7949 -171.4778 77.7282 170.3518 -59.921 -28.3184 -132.2544 70.1404 -33.7957 79.0129 -169.3723 -40.915 -26.2817 85.333 -146.2096 -24.0237 109.7323 -133.9587 69.8891 -156.355 -40.046 69.9824 -33.5975 -154.0688 -179.3915 77.0286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0259476266 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4621,1.1534,1.2285;1.2662,1.2499,.2761;1.4946,.1863,1.3478;-1.4281,-.2238,1.9837;-2.0816,.8198,-.7175;1.7379,-.0023,-2.3668;1.0656,-2.6138,-1.2069;1.5356,-1.9766,-1.7921;-2.5332,2.4289,.0423;-3.4463,2.3128,.3213;.1334,-2.4543,-1.3876;-2.0063,2.2528,.849;-1.6734,-.0333,-.9677;-1.5973,-.5061,-.1129;-1.4675,-1.1194,1.6103;-.5298,-1.3942,1.5771;2.2623,-.7305,-2.7656;1.8798,-.8549,-3.6396;.7236,1.0766,-1.4529;-.1466,.6248,-1.3028;.5051,1.9132,-1.8769;-1.0017,1.6601,2.1913;-.0711,1.537,1.8797;-.9449,2.1669,3.0069;1.2284,-1.6499,1.2921;1.6915,-2.29,1.8412;1.2269,-2.0235,.3764; 0.000000 0.977148 0.000000 0.974901 1.527065 0.000000 3.289444 3.513900 3.019063 0.000000 4.056616 3.518538 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1.530380 3.546165 4.757660 3.432712 3.994599 4.581025 4.881093 3.217628 4.001435 3.104176 2.187423 0.977738 0.000000 4.487965 3.763758 4.283640 6.035885 5.046526 0.981943 2.721911 1.740330 6.392429 7.167875 3.066366 6.339322 4.382736 4.688687 5.762950 5.205377 0.000000 5.282629 4.487702 5.109452 6.554557 5.199576 1.538517 3.110436 2.188622 6.619263 7.354592 3.267910 6.701338 4.520985 4.964804 6.231859 5.771611 0.962171 0.000000 2.782340 1.820430 3.038241 4.258125 2.911341 1.740145 3.714394 3.177508 3.830311 4.697225 3.580437 3.759671 2.685656 3.112403 4.359685 4.105784 2.712228 3.138317 0.000000 3.045511 2.209052 3.148262 3.628206 2.030922 2.253225 3.459414 3.136381 3.280233 4.046564 3.092953 3.277114 1.695973 2.190710 3.643270 3.538038 3.127226 3.428772 0.991942 0.000000 3.337169 2.377917 3.789402 4.817529 3.038209 2.330039 4.610544 4.024922 3.630497 4.539269 4.410482 3.721992 3.059605 3.658484 5.024778 4.892911 3.296458 3.558015 0.963015 1.553782 0.000000 2.693377 2.996651 3.019112 1.942705 3.214581 5.571899 5.838481 5.960801 2.748547 3.146228 5.570002 1.778274 3.646579 3.218148 2.877495 3.151004 6.398402 6.973373 4.074032 3.743264 4.345664 0.000000 1.709328 2.107665 2.135035 2.225517 3.361863 4.865679 5.296039 5.329972 3.198977 3.797702 5.162057 2.306502 3.624964 3.236361 3.013131 2.982286 5.671371 6.323727 3.456847 3.311526 3.819074 0.989150 0.000000 3.159709 3.631447 3.553378 2.645013 4.120478 6.385957 6.682334 6.808242 3.373430 3.672972 6.467583 2.406341 4.600937 4.159797 3.608782 3.859830 7.211301 7.828578 4.884980 4.646430 5.100831 0.961935 1.559192 0.000000 2.813742 3.072947 1.856288 3.093415 4.592838 4.045035 2.683375 3.116602 5.687595 6.204717 3.004436 5.088378 4.017516 3.356695 2.766029 1.799447 4.287099 5.037670 3.901804 3.714703 4.823039 4.091258 3.491463 4.715100 0.000000 3.504984 3.893800 2.532699 3.744517 5.518494 4.789901 3.128422 3.650033 6.584243 7.063478 3.588759 5.941037 4.929969 4.221058 3.376864 2.409640 4.896942 5.668656 4.808533 4.664733 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0.9209784 0.5603107 0.4913312 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= 2.26D-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 9.50055729e-01 -4.35911266e-01 1.27952232e-01 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 0.001267602 0.001930645 0.001782904 -0.000249551 0.000219399 -0.003276025 0.000046245 -0.003329609 0.000441737 -0.000406957 0.003673247 0.001185760 -0.001132585 0.002049004 0.000535160 -0.001599944 0.002119529 0.001499468 0.001036430 -0.001921353 0.000771415 0.001243140 0.000796821 -0.001152023 0.000666690 0.000705667 -0.003209752 -0.003592375 0.000279311 0.000496349 -0.003574077 -0.000110060 -0.000413566 0.001908537 -0.000780337 0.002703647 0.000000179 -0.001612679 -0.002450801 -0.000133978 -0.001388617 0.001607412 -0.002067261 -0.001796655 -0.000659174 0.002586272 -0.000955163 -0.000122378 0.003007228 -0.001297698 0.000605251 -0.000437347 -0.000468201 -0.003414553 0.001899455 -0.000231870 0.000850937 -0.000711801 -0.000351448 -0.000016562 -0.000020532 0.002427534 -0.001312323 -0.002240617 -0.001267642 -0.001299610 0.001365433 -0.000113125 0.000125318 -0.000099074 0.001459856 0.002513827 -0.000711540 0.002202940 0.001018305 0.001550559 -0.001646744 0.001784126 0.000399870 -0.000592752 -0.000594849 0.003673247 0.001638078 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.325742162964 -688.325742689447 -0.000000526483 -688.325742687130 0.000000002317 -688.325742696839 -0.000000009709 -688.325742696908 -0.000000000069 -688.325742696919 -0.000000000011 -688.325742697 6 6.859573569578e+02 -2.830586834949e+03 8.546755423876e+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) PT7898.100S Sat Oct 1 19:28:57 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 -0.739524 0.380038 0.373863 0.346920 0.382873 0.430441 -0.717579 0.429436 -0.728776 0.316214 0.306791 0.410966 -0.747020 0.358993 -0.726212 0.392969 -0.759377 0.319845 -0.746798 0.413292 0.328092 -0.778605 0.422362 0.349502 -0.789931 0.343403 0.427823 0.00000 -19.12962 -19.12777 -19.12775 -19.12422 -19.12359 -19.12303 -19.11453 -19.11444 -19.11339 -1.02831 -1.02120 -1.02016 -1.01239 -1.01067 -1.00381 -1.00147 -0.99491 -0.99097 -0.54321 -0.54013 -0.53854 -0.53362 -0.53098 -0.52777 -0.52395 -0.51940 -0.51705 -0.43801 -0.42567 -0.42059 -0.40847 -0.40214 -0.39676 -0.38887 -0.38701 -0.36985 -0.32919 -0.32853 -0.32717 -0.32472 -0.32178 -0.32026 -0.31811 -0.31654 -0.31294 0.00333 0.03501 0.04468 0.05590 0.07035 0.07777 0.08937 0.10213 0.10564 0.11974 0.12823 0.12962 0.13430 0.14337 0.15111 0.15474 0.15928 0.17048 0.17813 0.18097 0.18342 0.18514 0.18980 0.20098 0.21377 0.22037 0.22165 0.22670 0.23218 0.23513 0.24452 0.25290 0.25361 0.26466 0.26691 0.27356 0.27726 0.28076 0.28363 0.28884 0.29114 0.29674 0.30049 0.31801 0.33385 0.35500 0.38052 0.39580 0.40345 0.44917 0.46207 0.46472 0.46968 0.50944 0.51202 0.52170 0.52723 0.53736 0.55327 0.55598 0.57484 0.58052 0.59414 0.59718 0.60996 0.62200 0.63021 0.64362 0.65145 0.66495 0.68520 0.69753 0.91736 0.92689 0.95460 0.97126 0.97819 0.97944 0.98869 0.99422 1.00225 1.01762 1.02454 1.03497 1.04859 1.05451 1.05966 1.06594 1.07235 1.08257 1.08662 1.09237 1.10083 1.10597 1.11134 1.11342 1.14211 1.14474 1.15192 1.21233 1.23965 1.24995 1.26123 1.26719 1.27871 1.28924 1.29917 1.31491 1.32497 1.34409 1.34462 1.35642 1.38112 1.39083 1.40886 1.41213 1.42646 1.43215 1.44097 1.44523 1.47104 1.47966 1.50683 1.51787 1.55319 1.56943 1.58953 1.59460 1.60183 1.61806 1.62576 1.66031 1.67247 1.68576 1.69109 1.70315 1.73961 1.74421 1.74792 1.76152 1.78277 1.81120 1.84286 1.85888 2.02558 2.03025 2.03181 2.05238 2.05668 2.08332 2.19439 2.23770 2.27696 2.29439 2.31741 2.33158 2.34237 2.35732 2.37906 2.39836 2.44634 2.46133 2.53392 2.54156 2.57918 2.59086 2.61944 2.64557 2.66766 2.69655 2.70816 2.71853 2.72255 2.74301 2.75432 2.78091 2.78650 2.81923 2.84037 2.88188 3.07249 3.07351 3.07940 3.08808 3.09774 3.10062 3.10953 3.11679 3.12377 3.12955 3.13481 3.15245 3.15615 3.16820 3.17944 3.18589 3.18840 3.20411 3.29406 3.30842 3.31217 3.32414 3.32873 3.33788 3.35857 3.36323 3.37299 3.67768 3.68922 3.69308 3.72453 3.72716 3.73316 3.74732 3.75161 3.76647 3.90088 3.90284 3.90823 3.91065 3.93738 3.93772 3.94396 3.94643 3.96028 4.99811 5.00345 5.00779 5.01737 5.02364 5.02742 5.05479 5.08055 5.09098 5.36426 5.37482 5.38592 5.40718 5.43754 5.44467 5.46378 5.48868 5.50861 5.64977 5.65579 5.66430 5.67076 5.68404 5.69245 5.70494 5.74318 5.75804 49.87199 49.87545 49.90613 49.91279 49.92179 49.92593 49.93481 49.95374 49.97831 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 -0.758862 0.387645 0.386438 0.354730 0.390210 0.420895 -0.705423 0.419026 -0.733729 0.322138 0.307856 0.405382 -0.749635 0.356639 -0.727133 0.378994 -0.757701 0.323688 -0.736292 0.402408 0.330908 -0.765080 0.411228 0.352485 -0.782410 0.353627 0.411968 -0.00000 9.79356101e-01 -4.19611408e-01 3.94522018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4893 -1.0665 1.0028 2.8878 -53.8281 -49.2632 -74.8578 6.3983 4.4915 4.6283 5.4883 10.0532 -15.5414 6.3983 4.4915 4.6283 97.1727 4.3989 -4.5021 -43.9588 -5.2142 -8.3641 16.6523 -11.6154 26.4968 6.3457 -1432.7085 -637.7135 -641.1139 123.5733 -2.6931 16.9318 16.3905 20.6405 -5.4578 -328.0292 -354.3490 -242.9356 118.7319 10.4551 -8.4607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3257427 4.768E-9 1.341E-5 -7.7936011,-3.851079,11.6446802,-6.3369691,-1.6706975,-0.3151805 C01[X(H18O9)] -0.4161627 1.0257176 0.25607 -0.000004103 0.000020132 0.000001544 0.000017978 -0.000001540 -0.000014084 -0.000002288 -0.000038653 -0.000003359 -0.000005753 -0.000021437 -0.000012729 -0.000013415 -0.000000841 0.000013941 -0.000007609 0.000018041 0.000004104 -0.000002325 -0.000010599 -0.000021277 0.000008584 0.000011892 0.000004866 -0.000000520 0.000023149 -0.000003877 -0.000008007 -0.000010180 0.000010233 -0.000006270 0.000003468 -0.000003403 -0.000000125 -0.000017748 0.000022920 0.000023905 0.000015789 -0.000013062 0.000004960 -0.000005734 0.000014200 -0.000003971 -0.000016526 0.000019557 -0.000013621 0.000010348 -0.000006649 -0.000002039 -0.000008868 0.000002692 -0.000002057 0.000016744 -0.000014541 0.000008612 0.000013719 0.000006691 -0.000025531 -0.000020091 -0.000012166 -0.000005234 0.000016456 0.000011172 0.000013202 0.000020210 -0.000013046 0.000001524 -0.000010232 0.000015739 -0.000004288 -0.000010722 0.000015180 -0.000008738 0.000019013 0.000001073 0.000010739 -0.000016889 -0.000008742 0.000026391 0.000001099 -0.000016978 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4707,1.1021,1.171;1.2804,1.2042,.2153;1.5049,.1329,1.3006;-1.392,-.1813,1.9152;-2.1283,.8259,-.7404;1.7632,-.0097,-2.3825;.9139,-2.5927,-1.1643;1.412,-1.9865,-1.7594;-2.6321,2.386,.0904;-3.5509,2.3456,.3825;-.0116,-2.3387,-1.2748;-2.0986,2.2106,.8959;-1.6846,.001,-1.0316;-1.5707,-.4965,-.1934;-1.4196,-1.09,1.559;-.4871,-1.3833,1.5938;2.2962,-.7705,-2.7073;2.0741,-.8557,-3.6426;.7391,1.1427,-1.5304;-.1456,.7177,-1.3936;.5606,1.9904,-1.9567;-.9997,1.6434,2.1949;-.0697,1.5276,1.8774;-.9411,2.0789,3.0538;1.3112,-1.6984,1.3808;1.8291,-2.3172,1.9097;1.2613,-2.0785,.4709; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF53 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4707,1.1021,1.171;1.2804,1.2042,.2153;1.5049,.1329,1.3006;-1.392,-.1813,1.9152;-2.1283,.8259,-.7404;1.7632,-.0097,-2.3825;.9139,-2.5927,-1.1643;1.412,-1.9865,-1.7594;-2.6321,2.386,.0904;-3.5509,2.3456,.3825;-.0116,-2.3387,-1.2748;-2.0986,2.2106,.8959;-1.6846,.001,-1.0316;-1.5707,-.4965,-.1934;-1.4196,-1.09,1.559;-.4871,-1.3833,1.5938;2.2962,-.7705,-2.7073;2.0741,-.8557,-3.6426;.7391,1.1427,-1.5304;-.1456,.7177,-1.3936;.5606,1.9904,-1.9567;-.9997,1.6434,2.1949;-.0697,1.5276,1.8774;-.9411,2.0789,3.0538;1.3112,-1.6984,1.3808;1.8291,-2.3172,1.9097;1.2613,-2.0785,.4709; Optimization 9Agua-solo CONF53 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/CONF53/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 4 5 5 6 6 7 7 7 8 9 9 12 13 13 14 15 16 17 19 19 22 22 25 25 2 3 23 19 25 15 22 9 13 17 19 8 11 27 17 10 12 22 14 20 15 16 25 18 20 21 23 24 26 27 0.9798 0.9784 1.7473 1.8287 1.8433 0.9764 1.8873 1.8379 0.9809 0.9841 1.7615 0.9847 0.966 1.749 1.7774 0.9649 0.982 1.7934 0.9814 1.7359 1.8564 0.9781 1.8381 0.965 0.991 0.9654 0.9896 0.9648 0.9647 0.9874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 15 8 8 11 5 5 10 5 5 14 4 4 14 6 6 8 2 2 2 6 6 20 4 4 4 12 12 23 3 3 3 16 16 26 1 1 1 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 23 23 22 11 27 27 10 12 12 14 20 20 14 16 16 8 18 18 6 20 21 20 21 21 12 23 24 23 24 24 16 26 27 26 27 27 103.843 101.4025 102.6214 163.6891 104.6872 106.4718 102.7059 111.2443 94.0296 105.1632 103.0174 96.6418 106.5313 92.8139 103.8374 101.9478 94.7848 105.2838 109.9941 108.1618 98.4429 116.5296 107.771 117.9281 105.8097 94.077 91.9906 125.5196 112.367 122.6365 106.3329 86.4168 127.2019 110.3444 124.8658 97.0821 106.5853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 9 17 7 9 13 15 13 1 7 1 1 9 17 7 9 13 15 13 1 7 2 3 5 6 8 12 14 16 20 23 27 2 3 5 6 8 12 14 16 20 23 27 19 25 13 19 17 22 15 25 19 22 25 19 25 13 19 17 22 15 25 19 22 25 4 4 1 7 1 6 1 19 3 5 2 4 4 1 7 1 6 1 19 3 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.3378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.1405 166.736 169.3689 174.3327 170.7771 174.9492 168.5209 176.5027 172.589 174.5938 185.0326 173.318 177.1031 175.7592 180.3591 184.8637 168.6986 180.159 182.3071 174.1803 171.2673 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 3 3 3 23 23 23 2 2 2 3 3 3 2 2 2 23 23 23 22 22 15 15 15 11 11 27 27 8 8 8 11 11 11 10 10 12 12 5 5 5 10 10 10 5 5 20 20 5 5 5 14 14 14 4 4 4 14 14 14 8 8 8 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 15 15 22 22 22 17 17 17 17 25 25 25 25 25 25 13 13 13 13 22 22 22 22 22 22 15 15 15 15 19 19 19 19 19 19 25 25 25 25 25 25 19 19 19 19 19 19 6 20 21 6 20 21 4 12 24 4 12 24 16 26 27 16 26 27 14 16 12 23 24 6 18 6 18 3 16 26 3 16 26 14 20 14 20 4 23 24 4 23 24 4 16 4 16 2 6 21 2 6 21 3 26 27 3 26 27 2 20 21 2 20 21 -46.2788 64.3417 175.8071 -150.6396 -40.0191 71.4463 85.6814 -7.4167 -147.2654 -20.4542 -113.5523 106.599 -85.4784 142.8977 9.9661 17.8645 -113.7594 113.309 -44.6919 58.3446 78.6017 -33.9931 -145.7414 43.9322 -63.8635 -63.0273 -170.823 31.61 118.2467 -112.9245 -76.8796 9.757 138.5858 -75.8227 177.2466 30.6306 -76.3001 -33.8286 58.7949 -171.4778 77.7282 170.3518 -59.921 -28.3184 -132.2544 70.1404 -33.7957 79.0129 -169.3723 -40.915 -26.2817 85.333 -146.2096 -24.0237 109.7323 -133.9587 69.8891 -156.355 -40.046 69.9824 -33.5975 -154.0688 -179.3915 77.0286 -43.4427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00047 0.00075 0.00077 0.00099 0.00123 0.00143 0.00143 0.00241 0.00295 0.00307 0.00351 0.00389 0.00431 0.00468 0.00504 0.00532 0.00563 0.00624 0.00703 0.00762 0.00771 0.00786 0.00847 0.00888 0.00986 0.01023 0.01054 0.01075 0.01121 0.01173 0.01251 0.01260 0.01316 0.01340 0.01411 0.01496 0.01530 0.01582 0.01630 0.01673 0.01757 0.01833 0.01854 0.01915 0.02024 0.02217 0.02336 0.04257 0.04361 0.04498 0.04823 0.04974 0.05181 0.05610 0.06223 0.06372 0.38108 0.39310 0.40354 0.42330 0.42720 0.43269 0.44185 0.45131 0.45214 0.45769 0.46614 0.46934 0.52350 0.52577 0.52727 0.52738 0.52822 0.52843 Angle between quadratic step and forces= 67.39 degrees. 1 2 3 0.00209699 0.00000341 0.00000000 0.00000282 0.00000110 0.00000110 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 1.85154 1.84890 3.30185 3.45580 3.48332 1.84511 3.56642 3.47312 1.85358 1.85959 3.32868 1.86089 1.82551 3.30515 3.35886 1.82343 1.85570 3.38912 1.85450 3.28041 3.50808 1.84833 3.47353 1.82365 1.87272 1.82435 1.86999 1.82316 1.82311 1.86587 1.81240 1.76981 1.79108 2.85691 1.82714 1.85828 1.79256 1.94158 1.64113 1.83544 1.79799 1.68672 1.85932 1.61991 1.81230 1.77932 1.65431 1.83755 1.91976 1.88778 1.71815 2.03382 1.88096 2.05823 1.84673 1.64195 1.60554 2.19073 1.96117 2.14041 1.85586 1.50826 2.22009 1.92587 2.17932 1.69440 1.86026 2.99041 3.02187 2.91009 2.95604 3.04268 2.98062 3.05344 2.94124 3.08055 3.01225 3.04724 3.22943 3.02497 3.09103 3.06758 3.14786 3.22648 2.94435 3.14437 3.18186 3.04002 2.98918 -0.80772 1.12297 3.06841 -2.62916 -0.69847 1.24697 1.49542 -0.12945 -2.57027 -0.35699 -1.98186 1.86050 -1.49188 2.49404 0.17394 0.31179 -1.98548 1.97761 -0.78002 1.01831 1.37186 -0.59329 -2.54367 0.76676 -1.11463 -1.10003 -2.98142 0.55170 2.06379 -1.97090 -1.34180 0.17029 2.41878 -1.32336 3.09354 0.53461 -1.33169 -0.59042 1.02617 -2.99285 1.35661 2.97320 -1.04582 -0.49425 -2.30828 1.22418 -0.58985 1.37904 -2.95610 -0.71410 -0.45870 1.48934 -2.55184 -0.41929 1.91519 -2.33802 1.21979 -2.72891 -0.69893 1.22142 -0.58639 -2.68901 -3.13097 1.34440 -0.75822 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00012 0.00025 -0.00054 -0.00150 -0.00003 0.00129 0.00078 0.00001 0.00001 -0.00033 0.00003 0.00001 0.00021 -0.00060 0.00002 0.00003 -0.00035 -0.00001 -0.00111 0.00093 -0.00004 0.00062 0.00001 0.00011 0.00000 -0.00002 0.00001 0.00003 0.00002 0.00010 -0.00019 -0.00017 -0.00015 0.00006 -0.00113 -0.00026 -0.00244 -0.00116 -0.00004 -0.00005 0.00108 0.00098 -0.00112 -0.00003 -0.00124 0.00108 0.00004 0.00139 -0.00353 0.00048 -0.00093 0.00104 0.00283 0.00015 -0.00104 0.00017 -0.00198 0.00265 0.00038 0.00009 0.00033 -0.00098 -0.00113 0.00071 0.00186 -0.00011 -0.00077 0.00039 0.00017 -0.00022 0.00038 0.00024 0.00042 0.00045 -0.00051 -0.00016 0.00021 -0.00115 0.00101 -0.00024 -0.00049 -0.00030 -0.00050 -0.00079 0.00011 0.00033 0.00048 -0.00023 -0.00226 -0.00174 -0.00186 -0.00199 -0.00147 -0.00158 0.00110 0.00215 -0.00089 0.00107 0.00212 -0.00092 -0.00022 -0.00094 0.00195 -0.00028 -0.00100 0.00189 -0.00161 -0.00319 0.00453 0.00192 0.00231 -0.00163 -0.00249 -0.00110 -0.00197 -0.00216 -0.00127 0.00047 -0.00181 -0.00092 0.00082 0.00319 0.00201 0.00226 0.00108 -0.00277 -0.00276 0.00086 -0.00568 -0.00567 -0.00206 -0.00185 -0.00147 -0.00068 -0.00030 0.00178 -0.00172 0.00269 0.00138 -0.00213 0.00229 0.00046 -0.00017 0.00173 -0.00090 -0.00153 0.00037 0.00152 0.00195 -0.00116 0.00343 0.00386 0.00075 0.00004 0.00012 0.00025 -0.00055 -0.00150 -0.00003 0.00129 0.00078 0.00001 0.00001 -0.00033 0.00003 0.00001 0.00021 -0.00060 0.00002 0.00003 -0.00035 -0.00001 -0.00111 0.00093 -0.00004 0.00062 0.00001 0.00011 0.00000 -0.00002 0.00001 0.00003 0.00002 0.00010 -0.00019 -0.00017 -0.00015 0.00006 -0.00113 -0.00026 -0.00244 -0.00116 -0.00005 -0.00006 0.00108 0.00098 -0.00112 -0.00003 -0.00124 0.00108 0.00004 0.00139 -0.00353 0.00048 -0.00093 0.00104 0.00282 0.00015 -0.00104 0.00017 -0.00198 0.00265 0.00038 0.00009 0.00033 -0.00098 -0.00113 0.00071 0.00186 -0.00011 -0.00077 0.00039 0.00017 -0.00022 0.00038 0.00024 0.00042 0.00045 -0.00051 -0.00016 0.00021 -0.00115 0.00101 -0.00024 -0.00049 -0.00030 -0.00050 -0.00079 0.00011 0.00033 0.00048 -0.00023 -0.00226 -0.00174 -0.00186 -0.00199 -0.00146 -0.00159 0.00110 0.00215 -0.00089 0.00107 0.00212 -0.00092 -0.00022 -0.00094 0.00195 -0.00028 -0.00100 0.00189 -0.00161 -0.00319 0.00452 0.00192 0.00231 -0.00163 -0.00249 -0.00110 -0.00197 -0.00216 -0.00127 0.00048 -0.00181 -0.00092 0.00083 0.00319 0.00201 0.00226 0.00108 -0.00277 -0.00276 0.00086 -0.00568 -0.00567 -0.00205 -0.00185 -0.00147 -0.00068 -0.00030 0.00178 -0.00173 0.00269 0.00138 -0.00213 0.00229 0.00047 -0.00017 0.00173 -0.00090 -0.00153 0.00037 0.00152 0.00195 -0.00117 0.00343 0.00387 0.00075 1.85158 1.84903 3.30210 3.45526 3.48183 1.84508 3.56771 3.47390 1.85359 1.85960 3.32835 1.86092 1.82552 3.30536 3.35826 1.82344 1.85574 3.38877 1.85449 3.27929 3.50902 1.84829 3.47415 1.82366 1.87283 1.82435 1.86997 1.82316 1.82314 1.86589 1.81250 1.76961 1.79091 2.85676 1.82720 1.85715 1.79229 1.93914 1.63996 1.83540 1.79794 1.68779 1.86030 1.61879 1.81227 1.77809 1.65539 1.83759 1.92115 1.88425 1.71863 2.03289 1.88200 2.06106 1.84687 1.64091 1.60571 2.18875 1.96382 2.14079 1.85595 1.50859 2.21911 1.92475 2.18003 1.69626 1.86015 2.98963 3.02226 2.91026 2.95582 3.04306 2.98086 3.05386 2.94169 3.08004 3.01209 3.04745 3.22828 3.02598 3.09079 3.06709 3.14756 3.22599 2.94356 3.14447 3.18219 3.04050 2.98894 -0.80998 1.12123 3.06655 -2.63114 -0.69993 1.24539 1.49652 -0.12730 -2.57116 -0.35593 -1.97974 1.85958 -1.49210 2.49309 0.17589 0.31151 -1.98648 1.97950 -0.78163 1.01511 1.37638 -0.59137 -2.54136 0.76514 -1.11712 -1.10114 -2.98339 0.54954 2.06252 -1.97043 -1.34361 0.16937 2.41960 -1.32017 3.09555 0.53686 -1.33061 -0.59319 1.02341 -2.99200 1.35093 2.96753 -1.04787 -0.49609 -2.30974 1.22350 -0.59014 1.38082 -2.95783 -0.71141 -0.45733 1.48721 -2.54955 -0.41883 1.91502 -2.33629 1.21890 -2.73044 -0.69857 1.22294 -0.58444 -2.69018 -3.12754 1.34827 -0.75747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.009631 0.002097 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.752150e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 601.6436817545 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) -0.0256273180 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.979795 0.000000 0.978397 1.541423 0.000000 3.224347 3.457052 2.978049 0.000000 4.084392 3.560221 4.224406 2.934059 0.000000 3.734774 2.907772 3.694827 5.334297 4.305570 0.000000 4.406279 4.056435 3.722100 4.540425 4.595809 2.979473 0.000000 4.257939 3.754700 3.723437 4.962245 4.634818 2.102240 0.984738 0.000000 4.432766 4.088969 4.863724 3.385077 1.837894 5.583278 6.239865 6.236611 0.000000 5.233031 4.967052 5.594626 3.659941 2.365183 6.436735 6.834739 6.927114 0.964915 0.000000 4.474167 4.054876 3.878302 4.091004 3.844581 3.130609 0.966019 1.544435 5.572585 6.100493 0.000000 3.747583 3.590719 4.179191 2.694348 2.143787 5.530895 6.032547 6.082006 0.981995 1.546310 5.455651 0.000000 4.002501 3.434202 3.953421 2.966908 0.980872 3.703005 3.673863 3.750856 2.800848 3.313557 2.886601 2.961282 0.000000 3.696972 3.344913 3.476745 2.139512 1.535841 4.017956 3.392661 3.683630 3.084762 3.511424 2.644655 2.965435 0.981357 0.000000 3.648255 3.789327 3.180400 0.976388 3.075784 5.180007 3.888413 4.453474 3.963553 4.210727 3.401852 3.434386 2.823487 1.856398 0.000000 3.191994 3.423360 2.520493 1.538443 3.608624 4.770856 3.321554 3.900556 4.590023 4.975762 3.060733 3.999965 3.200456 2.270388 0.978092 0.000000 4.385069 3.670547 4.183924 5.942868 5.098328 0.984053 2.759058 1.777431 6.486793 7.310596 3.136418 6.417480 4.387486 4.620386 5.666642 5.159633 0.000000 5.231377 4.444845 5.073062 6.584675 5.376869 1.549291 3.241170 2.294240 6.825875 7.621700 3.486469 6.885634 4.656113 5.030995 6.270381 5.853013 0.965034 0.000000 2.799010 1.828732 3.101721 4.262326 2.991073 1.761461 3.757439 3.208972 3.941845 4.848750 3.570612 3.883322 2.725258 3.132145 4.380654 4.200608 2.733084 3.199565 0.000000 3.055674 2.204203 3.213187 3.648293 2.090308 2.269448 3.483423 3.142116 3.341876 4.171381 3.061672 3.359281 1.735916 2.223942 3.689051 3.668139 3.146874 3.529993 0.991000 0.000000 3.376302 2.419378 3.866691 4.849796 3.172611 2.372271 4.664483 4.071784 3.813233 4.743674 4.419622 3.906050 3.139193 3.719734 5.076441 5.008476 3.346295 3.637744 0.965403 1.560572 0.000000 2.728467 3.051297 3.058523 1.887267 3.249253 5.596289 5.735055 5.884641 2.764953 3.207222 5.373318 1.793446 3.684672 3.257179 2.837639 3.128057 6.381314 7.054788 4.141524 3.803091 4.448641 0.000000 1.747265 2.165604 2.181119 2.161189 3.403431 4.885640 5.215081 5.269840 3.239840 3.875951 4.988875 2.355071 3.660793 3.261739 2.962412 2.954333 5.647862 6.383318 3.523616 3.370660 3.913020 0.989554 0.000000 3.211807 3.708992 3.583740 2.570652 4.168341 6.420881 6.561772 6.725387 3.425741 3.744097 6.254262 2.452250 4.643368 4.192057 3.536257 3.784695 7.196419 7.908491 4.971351 4.718529 5.231389 0.964773 1.564276 0.000000 2.812885 3.128082 1.843296 3.145577 4.764637 4.149507 2.726786 3.155014 5.822145 6.402396 3.035171 5.209830 4.205105 3.496925 2.803404 1.838113 4.306295 5.150405 4.107905 3.956948 5.030839 4.143779 3.544136 4.705248 0.000000 3.516426 3.946172 2.545369 3.864907 5.706357 4.873525 3.219174 3.707488 6.732885 7.281331 3.678292 6.079064 5.135308 4.392811 3.490374 2.517310 4.891537 5.746596 4.999328 4.901180 5.925567 4.875405 4.288205 5.320490 0.964747 0.000000 3.263480 3.292774 2.374482 3.567261 4.625146 3.560025 1.749010 2.237286 5.935918 6.537391 2.176111 5.464979 3.906447 3.311259 3.057461 2.191141 3.589332 4.367697 3.828137 3.643452 4.789570 4.683691 4.093187 5.367063 0.987377 1.565075 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:.2427,.6299,2.0642;-.0631,-.243,1.7411;-.26,1.2699,1.521;1.7583,1.4483,-.6616;1.451,-1.4068,-1.2636;-2.3856,-1.6322,.6774;-2.6695,.6285,-1.2425;-2.9546,-.1046,-.6501;3.0816,-1.6605,-.4546;3.8047,-1.5564,-1.085;-1.9813,.2406,-1.7985;3.0467,-.8121,.0386;.5491,-1.1207,-1.5221;.6218,-.1421,-1.5314;1.0822,1.6459,-1.3377;.3287,1.9941,-.8203;-3.3265,-1.3932,.5163;-3.7071,-2.1528,.0586;-.6361,-1.7358,.8536;-.2312,-1.5439,-.0303;-.2594,-2.5779,1.1383;2.675,.7519,.8339;1.8437,.7139,1.3692;3.3203,1.2301,1.3684;-1.1259,2.2995,.261;-1.5418,3.1595,.3962;-1.7717,1.7508,-.2458; 0.9209784 0.5603107 0.4913312 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= 2.26D-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 -688.325742696953 -688.325742697 1 6.859573593693e+02 -2.830586841245e+03 8.546755462720e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8229 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952189. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.88D+01 1.29D+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= 1.44D+00 1.62D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.47D-02 1.18D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.99D-05 5.43D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.94D-08 1.81D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.94D-11 6.28D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.89D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 456 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.227 0.220 99.427 -0.039 -0.132 95.647 94.024 -0.452 93.027 -0.098 0.484 88.215 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3626.400S Sat Oct 1 19:36:36 2022 -19.12962 -19.12777 -19.12775 -19.12422 -19.12359 -19.12303 -19.11453 -19.11444 -19.11339 -1.02831 -1.02120 -1.02016 -1.01239 -1.01067 -1.00381 -1.00147 -0.99491 -0.99097 -0.54321 -0.54013 -0.53854 -0.53362 -0.53098 -0.52777 -0.52395 -0.51940 -0.51705 -0.43801 -0.42567 -0.42059 -0.40847 -0.40214 -0.39676 -0.38887 -0.38701 -0.36985 -0.32919 -0.32853 -0.32717 -0.32472 -0.32178 -0.32026 -0.31811 -0.31654 -0.31294 0.00333 0.03501 0.04468 0.05590 0.07035 0.07777 0.08937 0.10213 0.10564 0.11974 0.12823 0.12962 0.13430 0.14337 0.15111 0.15474 0.15928 0.17048 0.17813 0.18097 0.18342 0.18514 0.18980 0.20098 0.21377 0.22037 0.22165 0.22670 0.23218 0.23513 0.24452 0.25290 0.25361 0.26466 0.26691 0.27356 0.27726 0.28076 0.28363 0.28884 0.29114 0.29674 0.30049 0.31801 0.33385 0.35500 0.38052 0.39580 0.40345 0.44917 0.46207 0.46472 0.46968 0.50944 0.51202 0.52170 0.52723 0.53736 0.55327 0.55598 0.57484 0.58052 0.59414 0.59718 0.60996 0.62200 0.63021 0.64362 0.65145 0.66495 0.68520 0.69753 0.91736 0.92689 0.95460 0.97126 0.97819 0.97944 0.98869 0.99422 1.00225 1.01762 1.02454 1.03497 1.04859 1.05451 1.05966 1.06594 1.07235 1.08257 1.08662 1.09237 1.10083 1.10597 1.11134 1.11342 1.14211 1.14474 1.15192 1.21233 1.23965 1.24995 1.26123 1.26719 1.27871 1.28924 1.29917 1.31491 1.32497 1.34409 1.34462 1.35642 1.38112 1.39083 1.40886 1.41213 1.42646 1.43215 1.44097 1.44523 1.47104 1.47966 1.50683 1.51787 1.55319 1.56943 1.58953 1.59460 1.60183 1.61806 1.62576 1.66031 1.67247 1.68576 1.69109 1.70315 1.73961 1.74421 1.74792 1.76152 1.78277 1.81120 1.84286 1.85888 2.02558 2.03025 2.03181 2.05238 2.05668 2.08332 2.19439 2.23770 2.27696 2.29439 2.31741 2.33158 2.34237 2.35732 2.37906 2.39836 2.44634 2.46133 2.53392 2.54156 2.57918 2.59086 2.61944 2.64557 2.66766 2.69655 2.70816 2.71853 2.72255 2.74301 2.75432 2.78091 2.78650 2.81923 2.84037 2.88188 3.07249 3.07351 3.07940 3.08808 3.09774 3.10062 3.10953 3.11679 3.12377 3.12955 3.13481 3.15245 3.15615 3.16820 3.17944 3.18589 3.18840 3.20411 3.29406 3.30842 3.31217 3.32414 3.32873 3.33788 3.35857 3.36323 3.37299 3.67768 3.68922 3.69308 3.72453 3.72716 3.73316 3.74732 3.75161 3.76647 3.90088 3.90284 3.90823 3.91065 3.93738 3.93772 3.94396 3.94643 3.96028 4.99811 5.00345 5.00779 5.01737 5.02364 5.02742 5.05479 5.08055 5.09098 5.36426 5.37482 5.38592 5.40718 5.43754 5.44467 5.46378 5.48868 5.50861 5.64977 5.65579 5.66430 5.67076 5.68404 5.69245 5.70494 5.74318 5.75804 49.87199 49.87545 49.90613 49.91279 49.92179 49.92593 49.93481 49.95374 49.97831 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 -0.758862 0.387645 0.386438 0.354730 0.390210 0.420895 -0.705423 0.419026 -0.733729 0.322138 0.307856 0.405382 -0.749635 0.356639 -0.727133 0.378995 -0.757702 0.323688 -0.736292 0.402408 0.330908 -0.765080 0.411228 0.352485 -0.782410 0.353627 0.411968 -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 0.015221 0.021460 -0.006210 -0.002787 0.006592 -0.013118 -0.002976 -0.001366 -0.016816 0.00000 9.79356063e-01 -4.19611462e-01 3.94522107e-01 1.01227125e+02 2.20112967e-01 9.94265813e+01 -3.92460087e-02 -1.31742536e-01 9.56466152e+01 -9.9452 -0.0007 0.0004 0.0010 4.8476 9.6811 27.2995 32.4398 42.4642 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 27.1717 32.3199 42.3113 47.3394 53.1600 60.6436 76.7407 79.5148 92.1197 166.3631 171.6828 180.4762 187.7279 197.1083 200.5388 210.5350 216.0630 223.2277 233.5381 244.1240 249.1827 255.9911 262.7042 265.3502 269.9205 279.5841 301.9940 400.0277 411.4976 436.7009 465.5040 472.9613 480.8345 500.5947 522.5285 567.3566 604.5250 626.0266 655.0204 685.2781 708.6611 716.5927 739.3951 755.9834 804.1682 846.5835 862.7625 887.2331 1600.0898 1607.7111 1610.8519 1621.2406 1629.5532 1636.3489 1649.3872 1657.4079 1666.9874 3254.9892 3286.8932 3321.5661 3387.1555 3436.3100 3446.1084 3466.6687 3500.6262 3509.4272 3531.7802 3554.5203 3585.5502 3817.0446 3825.3891 3831.1424 3831.9760 3834.8341 3835.8567 5.7223 5.7184 5.5413 5.8454 6.0307 6.1518 6.2102 6.5080 6.9383 3.9449 3.3759 5.8510 5.6925 5.5732 4.6665 3.4898 3.7970 4.4223 1.1673 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4707,1.1021,1.171;1.2804,1.2042,.2153;1.5049,.1329,1.3006;-1.392,-.1813,1.9152;-2.1283,.8259,-.7404;1.7632,-.0097,-2.3825;.9139,-2.5927,-1.1643;1.412,-1.9865,-1.7594;-2.6321,2.386,.0904;-3.5509,2.3456,.3825;-.0116,-2.3387,-1.2748;-2.0986,2.2106,.8959;-1.6846,.001,-1.0316;-1.5707,-.4965,-.1934;-1.4196,-1.09,1.559;-.4871,-1.3833,1.5938;2.2962,-.7705,-2.7073;2.0741,-.8557,-3.6426;.7391,1.1427,-1.5304;-.1456,.7177,-1.3936;.5606,1.9904,-1.9567;-.9997,1.6434,2.1949;-.0697,1.5276,1.8774;-.9411,2.0789,3.0538;1.3112,-1.6984,1.3808;1.8291,-2.3172,1.9097;1.2613,-2.0785,.4709; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4707,1.1021,1.171;1.2804,1.2042,.2153;1.5049,.1329,1.3006;-1.392,-.1813,1.9152;-2.1283,.8259,-.7404;1.7632,-.0097,-2.3825;.9139,-2.5927,-1.1643;1.412,-1.9865,-1.7594;-2.6321,2.386,.0904;-3.5509,2.3456,.3825;-.0116,-2.3387,-1.2748;-2.0986,2.2106,.8959;-1.6846,.001,-1.0316;-1.5707,-.4965,-.1934;-1.4196,-1.09,1.559;-.4871,-1.3833,1.5938;2.2962,-.7705,-2.7073;2.0741,-.8557,-3.6426;.7391,1.1427,-1.5304;-.1456,.7177,-1.3936;.5606,1.9904,-1.9567;-.9997,1.6434,2.1949;-.0697,1.5276,1.8774;-.9411,2.0789,3.0538;1.3112,-1.6984,1.3808;1.8291,-2.3172,1.9097;1.2613,-2.0785,.4709; 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 CONF53 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 45 601.6436817545 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) -0.0256273180 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979795 0.000000 0.978397 1.541423 0.000000 3.224347 3.457052 2.978049 0.000000 4.084392 3.560221 4.224406 2.934059 0.000000 3.734774 2.907772 3.694827 5.334297 4.305570 0.000000 4.406279 4.056435 3.722100 4.540425 4.595809 2.979473 0.000000 4.257939 3.754700 3.723437 4.962245 4.634818 2.102240 0.984738 0.000000 4.432766 4.088969 4.863724 3.385077 1.837894 5.583278 6.239865 6.236611 0.000000 5.233031 4.967052 5.594626 3.659941 2.365183 6.436735 6.834739 6.927114 0.964915 0.000000 4.474167 4.054876 3.878302 4.091004 3.844581 3.130609 0.966019 1.544435 5.572585 6.100493 0.000000 3.747583 3.590719 4.179191 2.694348 2.143787 5.530895 6.032547 6.082006 0.981995 1.546310 5.455651 0.000000 4.002501 3.434202 3.953421 2.966908 0.980872 3.703005 3.673863 3.750856 2.800848 3.313557 2.886601 2.961282 0.000000 3.696972 3.344913 3.476745 2.139512 1.535841 4.017956 3.392661 3.683630 3.084762 3.511424 2.644655 2.965435 0.981357 0.000000 3.648255 3.789327 3.180400 0.976388 3.075784 5.180007 3.888413 4.453474 3.963553 4.210727 3.401852 3.434386 2.823487 1.856398 0.000000 3.191994 3.423360 2.520493 1.538443 3.608624 4.770856 3.321554 3.900556 4.590023 4.975762 3.060733 3.999965 3.200456 2.270388 0.978092 0.000000 4.385069 3.670547 4.183924 5.942868 5.098328 0.984053 2.759058 1.777431 6.486793 7.310596 3.136418 6.417480 4.387486 4.620386 5.666642 5.159633 0.000000 5.231377 4.444845 5.073062 6.584675 5.376869 1.549291 3.241170 2.294240 6.825875 7.621700 3.486469 6.885634 4.656113 5.030995 6.270381 5.853013 0.965034 0.000000 2.799010 1.828732 3.101721 4.262326 2.991073 1.761461 3.757439 3.208972 3.941845 4.848750 3.570612 3.883322 2.725258 3.132145 4.380654 4.200608 2.733084 3.199565 0.000000 3.055674 2.204203 3.213187 3.648293 2.090308 2.269448 3.483423 3.142116 3.341876 4.171381 3.061672 3.359281 1.735916 2.223942 3.689051 3.668139 3.146874 3.529993 0.991000 0.000000 3.376302 2.419378 3.866691 4.849796 3.172611 2.372271 4.664483 4.071784 3.813233 4.743674 4.419622 3.906050 3.139193 3.719734 5.076441 5.008476 3.346295 3.637744 0.965403 1.560572 0.000000 2.728467 3.051297 3.058523 1.887267 3.249253 5.596289 5.735055 5.884641 2.764953 3.207222 5.373318 1.793446 3.684672 3.257179 2.837639 3.128057 6.381314 7.054788 4.141524 3.803091 4.448641 0.000000 1.747265 2.165604 2.181119 2.161189 3.403431 4.885640 5.215081 5.269840 3.239840 3.875951 4.988875 2.355071 3.660793 3.261739 2.962412 2.954333 5.647862 6.383318 3.523616 3.370660 3.913020 0.989554 0.000000 3.211807 3.708992 3.583740 2.570652 4.168341 6.420881 6.561772 6.725387 3.425741 3.744097 6.254262 2.452250 4.643368 4.192057 3.536257 3.784695 7.196419 7.908491 4.971351 4.718529 5.231389 0.964773 1.564276 0.000000 2.812885 3.128082 1.843296 3.145577 4.764637 4.149507 2.726786 3.155014 5.822145 6.402396 3.035171 5.209830 4.205105 3.496925 2.803404 1.838113 4.306295 5.150405 4.107905 3.956948 5.030839 4.143779 3.544136 4.705248 0.000000 3.516426 3.946172 2.545369 3.864907 5.706357 4.873525 3.219174 3.707488 6.732885 7.281331 3.678292 6.079064 5.135308 4.392811 3.490374 2.517310 4.891537 5.746596 4.999328 4.901180 5.925567 4.875405 4.288205 5.320490 0.964747 0.000000 3.263480 3.292774 2.374482 3.567261 4.625146 3.560025 1.749010 2.237286 5.935918 6.537391 2.176111 5.464979 3.906447 3.311259 3.057461 2.191141 3.589332 4.367697 3.828137 3.643452 4.789570 4.683691 4.093187 5.367063 0.987377 1.565075 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:.2427,.6299,2.0642;-.0631,-.243,1.7411;-.26,1.2699,1.521;1.7583,1.4483,-.6616;1.451,-1.4068,-1.2636;-2.3856,-1.6322,.6774;-2.6695,.6285,-1.2425;-2.9546,-.1046,-.6501;3.0816,-1.6605,-.4546;3.8047,-1.5564,-1.085;-1.9813,.2406,-1.7985;3.0467,-.8121,.0386;.5491,-1.1207,-1.5221;.6218,-.1421,-1.5314;1.0822,1.6459,-1.3377;.3287,1.9941,-.8203;-3.3265,-1.3932,.5163;-3.7071,-2.1528,.0586;-.6361,-1.7358,.8536;-.2312,-1.5439,-.0303;-.2594,-2.5779,1.1383;2.675,.7519,.8339;1.8437,.7139,1.3692;3.3203,1.2301,1.3684;-1.1259,2.2995,.261;-1.5418,3.1595,.3962;-1.7717,1.7508,-.2458; 0.9209784 0.5603107 0.4913312 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= 2.26D-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 -688.325742696929 -688.325742697 1 6.859573558347e+02 -2.830586840232e+03 8.546755487938e+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. PT65.600S Sat Oct 1 19:36:45 2022 -19.12962 -19.12777 -19.12775 -19.12422 -19.12359 -19.12303 -19.11453 -19.11444 -19.11339 -1.02831 -1.02120 -1.02016 -1.01239 -1.01067 -1.00381 -1.00147 -0.99491 -0.99097 -0.54321 -0.54013 -0.53854 -0.53362 -0.53098 -0.52777 -0.52395 -0.51940 -0.51705 -0.43801 -0.42567 -0.42059 -0.40847 -0.40214 -0.39676 -0.38887 -0.38701 -0.36985 -0.32919 -0.32853 -0.32717 -0.32472 -0.32178 -0.32026 -0.31811 -0.31654 -0.31294 0.00333 0.03501 0.04468 0.05590 0.07035 0.07777 0.08937 0.10213 0.10564 0.11974 0.12823 0.12962 0.13430 0.14337 0.15111 0.15474 0.15928 0.17048 0.17813 0.18097 0.18342 0.18514 0.18980 0.20098 0.21377 0.22037 0.22165 0.22670 0.23218 0.23513 0.24452 0.25290 0.25361 0.26466 0.26691 0.27356 0.27726 0.28076 0.28363 0.28884 0.29114 0.29674 0.30049 0.31801 0.33385 0.35500 0.38052 0.39580 0.40345 0.44917 0.46207 0.46472 0.46968 0.50944 0.51202 0.52170 0.52723 0.53736 0.55327 0.55598 0.57484 0.58052 0.59414 0.59718 0.60996 0.62200 0.63021 0.64362 0.65145 0.66495 0.68520 0.69753 0.91736 0.92689 0.95460 0.97126 0.97819 0.97944 0.98869 0.99422 1.00225 1.01762 1.02454 1.03497 1.04859 1.05451 1.05966 1.06594 1.07235 1.08257 1.08662 1.09237 1.10083 1.10597 1.11134 1.11342 1.14211 1.14474 1.15192 1.21233 1.23965 1.24995 1.26123 1.26719 1.27871 1.28924 1.29917 1.31491 1.32497 1.34409 1.34462 1.35642 1.38112 1.39083 1.40886 1.41213 1.42646 1.43215 1.44097 1.44523 1.47104 1.47966 1.50683 1.51787 1.55319 1.56943 1.58953 1.59460 1.60183 1.61806 1.62576 1.66031 1.67247 1.68576 1.69109 1.70315 1.73961 1.74421 1.74792 1.76152 1.78277 1.81120 1.84286 1.85888 2.02558 2.03025 2.03181 2.05238 2.05668 2.08332 2.19439 2.23770 2.27696 2.29439 2.31741 2.33158 2.34237 2.35732 2.37906 2.39836 2.44634 2.46133 2.53392 2.54156 2.57918 2.59086 2.61944 2.64557 2.66766 2.69655 2.70816 2.71853 2.72255 2.74301 2.75432 2.78091 2.78650 2.81923 2.84037 2.88188 3.07249 3.07351 3.07940 3.08808 3.09774 3.10062 3.10953 3.11679 3.12377 3.12955 3.13481 3.15245 3.15615 3.16820 3.17944 3.18589 3.18840 3.20411 3.29406 3.30842 3.31217 3.32414 3.32873 3.33788 3.35857 3.36323 3.37299 3.67768 3.68922 3.69308 3.72453 3.72716 3.73316 3.74732 3.75161 3.76647 3.90088 3.90284 3.90823 3.91065 3.93738 3.93772 3.94396 3.94643 3.96028 4.99811 5.00345 5.00779 5.01737 5.02364 5.02742 5.05479 5.08055 5.09098 5.36426 5.37482 5.38592 5.40718 5.43754 5.44467 5.46378 5.48868 5.50861 5.64977 5.65579 5.66430 5.67076 5.68404 5.69245 5.70494 5.74318 5.75804 49.87199 49.87545 49.90613 49.91279 49.92179 49.92593 49.93481 49.95374 49.97831 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 -0.758862 0.387645 0.386438 0.354730 0.390210 0.420895 -0.705423 0.419026 -0.733729 0.322138 0.307856 0.405382 -0.749635 0.356639 -0.727133 0.378994 -0.757701 0.323688 -0.736292 0.402408 0.330908 -0.765080 0.411228 0.352485 -0.782410 0.353627 0.411968 0.00000 2.4893 -1.0665 1.0028 2.8878 -53.8281 -49.2632 -74.8578 6.3983 4.4915 4.6283 5.4883 10.0532 -15.5414 6.3983 4.4915 4.6283 97.1727 4.3989 -4.5021 -43.9588 -5.2142 -8.3641 16.6523 -11.6154 26.4968 6.3457 -1432.7085 -637.7135 -641.1139 123.5733 -2.6931 16.9318 16.3905 20.6405 -5.4578 -328.0292 -354.3490 -242.9356 118.7319 10.4551 -8.4607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF53 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3257427 RMSD=8.997e-10 Dipole=-0.4161627,1.0257176,0.25607 Quadrupole=-7.7936009,-3.8510792,11.64468,-6.3369691,-1.6706981,-0.3151805 PG=C01 [X(H18O9)] 0 1.4707202473 1.1020708283 1.1709826628 0 1.2803621475 1.2042334835 0.2153024576 0 1.5048978695 0.1328965771 1.3005699864 0 -1.3920429964 -0.1813406093 1.9151973103 0 -2.1282586184 0.8259071635 -0.7403895092 0 1.7631782799 -0.0097134447 -2.3824585446 0 0.9138760188 -2.5927434555 -1.1643047024 0 1.4119827842 -1.9865430747 -1.7593850164 0 -2.632129152 2.3859603876 0.0903958723 0 -3.5508897807 2.3455755312 0.3824733458 0 -0.0115635347 -2.3387039208 -1.2748452494 0 -2.0985748635 2.2106086708 0.8959308704 0 -1.6846253272 0.0009905009 -1.0316131644 0 -1.5707490606 -0.4965181628 -0.1934136429 0 -1.4195802174 -1.0900365872 1.5590413223 0 -0.4871247344 -1.3832669511 1.5937901539 0 2.2962018515 -0.7704528905 -2.7072989758 0 2.0741483769 -0.8557326438 -3.6425587205 0 0.7391414617 1.1427318321 -1.5304238221 0 -0.1455781255 0.7177284492 -1.3935849378 0 0.5606463745 1.9903569085 -1.9566568586 0 -0.9997332342 1.6433923537 2.1948777613 0 -0.0696508947 1.5276332058 1.8774453774 0 -0.9410553231 2.0788553163 3.0537816961 0 1.3112011085 -1.6984360202 1.3808299605 0 1.8291013459 -2.3171558831 1.9096985052 0 1.2612599472 -2.0785485092 0.470920941 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4707,1.1021,1.171;1.2804,1.2042,.2153;1.5049,.1329,1.3006;-1.392,-.1813,1.9152;-2.1283,.8259,-.7404;1.7632,-.0097,-2.3825;.9139,-2.5927,-1.1643;1.412,-1.9865,-1.7594;-2.6321,2.386,.0904;-3.5509,2.3456,.3825;-.0116,-2.3387,-1.2748;-2.0986,2.2106,.8959;-1.6846,.001,-1.0316;-1.5707,-.4965,-.1934;-1.4196,-1.09,1.559;-.4871,-1.3833,1.5938;2.2962,-.7705,-2.7073;2.0741,-.8557,-3.6426;.7391,1.1427,-1.5304;-.1456,.7177,-1.3936;.5606,1.9904,-1.9567;-.9997,1.6434,2.1949;-.0697,1.5276,1.8774;-.9411,2.0789,3.0538;1.3112,-1.6984,1.3808;1.8291,-2.3172,1.9097;1.2613,-2.0785,.4709; 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 CONF53 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 45 601.6436817545 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) -0.0256273180 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979795 0.000000 0.978397 1.541423 0.000000 3.224347 3.457052 2.978049 0.000000 4.084392 3.560221 4.224406 2.934059 0.000000 3.734774 2.907772 3.694827 5.334297 4.305570 0.000000 4.406279 4.056435 3.722100 4.540425 4.595809 2.979473 0.000000 4.257939 3.754700 3.723437 4.962245 4.634818 2.102240 0.984738 0.000000 4.432766 4.088969 4.863724 3.385077 1.837894 5.583278 6.239865 6.236611 0.000000 5.233031 4.967052 5.594626 3.659941 2.365183 6.436735 6.834739 6.927114 0.964915 0.000000 4.474167 4.054876 3.878302 4.091004 3.844581 3.130609 0.966019 1.544435 5.572585 6.100493 0.000000 3.747583 3.590719 4.179191 2.694348 2.143787 5.530895 6.032547 6.082006 0.981995 1.546310 5.455651 0.000000 4.002501 3.434202 3.953421 2.966908 0.980872 3.703005 3.673863 3.750856 2.800848 3.313557 2.886601 2.961282 0.000000 3.696972 3.344913 3.476745 2.139512 1.535841 4.017956 3.392661 3.683630 3.084762 3.511424 2.644655 2.965435 0.981357 0.000000 3.648255 3.789327 3.180400 0.976388 3.075784 5.180007 3.888413 4.453474 3.963553 4.210727 3.401852 3.434386 2.823487 1.856398 0.000000 3.191994 3.423360 2.520493 1.538443 3.608624 4.770856 3.321554 3.900556 4.590023 4.975762 3.060733 3.999965 3.200456 2.270388 0.978092 0.000000 4.385069 3.670547 4.183924 5.942868 5.098328 0.984053 2.759058 1.777431 6.486793 7.310596 3.136418 6.417480 4.387486 4.620386 5.666642 5.159633 0.000000 5.231377 4.444845 5.073062 6.584675 5.376869 1.549291 3.241170 2.294240 6.825875 7.621700 3.486469 6.885634 4.656113 5.030995 6.270381 5.853013 0.965034 0.000000 2.799010 1.828732 3.101721 4.262326 2.991073 1.761461 3.757439 3.208972 3.941845 4.848750 3.570612 3.883322 2.725258 3.132145 4.380654 4.200608 2.733084 3.199565 0.000000 3.055674 2.204203 3.213187 3.648293 2.090308 2.269448 3.483423 3.142116 3.341876 4.171381 3.061672 3.359281 1.735916 2.223942 3.689051 3.668139 3.146874 3.529993 0.991000 0.000000 3.376302 2.419378 3.866691 4.849796 3.172611 2.372271 4.664483 4.071784 3.813233 4.743674 4.419622 3.906050 3.139193 3.719734 5.076441 5.008476 3.346295 3.637744 0.965403 1.560572 0.000000 2.728467 3.051297 3.058523 1.887267 3.249253 5.596289 5.735055 5.884641 2.764953 3.207222 5.373318 1.793446 3.684672 3.257179 2.837639 3.128057 6.381314 7.054788 4.141524 3.803091 4.448641 0.000000 1.747265 2.165604 2.181119 2.161189 3.403431 4.885640 5.215081 5.269840 3.239840 3.875951 4.988875 2.355071 3.660793 3.261739 2.962412 2.954333 5.647862 6.383318 3.523616 3.370660 3.913020 0.989554 0.000000 3.211807 3.708992 3.583740 2.570652 4.168341 6.420881 6.561772 6.725387 3.425741 3.744097 6.254262 2.452250 4.643368 4.192057 3.536257 3.784695 7.196419 7.908491 4.971351 4.718529 5.231389 0.964773 1.564276 0.000000 2.812885 3.128082 1.843296 3.145577 4.764637 4.149507 2.726786 3.155014 5.822145 6.402396 3.035171 5.209830 4.205105 3.496925 2.803404 1.838113 4.306295 5.150405 4.107905 3.956948 5.030839 4.143779 3.544136 4.705248 0.000000 3.516426 3.946172 2.545369 3.864907 5.706357 4.873525 3.219174 3.707488 6.732885 7.281331 3.678292 6.079064 5.135308 4.392811 3.490374 2.517310 4.891537 5.746596 4.999328 4.901180 5.925567 4.875405 4.288205 5.320490 0.964747 0.000000 3.263480 3.292774 2.374482 3.567261 4.625146 3.560025 1.749010 2.237286 5.935918 6.537391 2.176111 5.464979 3.906447 3.311259 3.057461 2.191141 3.589332 4.367697 3.828137 3.643452 4.789570 4.683691 4.093187 5.367063 0.987377 1.565075 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:.2427,.6299,2.0642;-.0631,-.243,1.7411;-.26,1.2699,1.521;1.7583,1.4483,-.6616;1.451,-1.4068,-1.2636;-2.3856,-1.6322,.6774;-2.6695,.6285,-1.2425;-2.9546,-.1046,-.6501;3.0816,-1.6605,-.4546;3.8047,-1.5564,-1.085;-1.9813,.2406,-1.7985;3.0467,-.8121,.0386;.5491,-1.1207,-1.5221;.6218,-.1421,-1.5314;1.0822,1.6459,-1.3377;.3287,1.9941,-.8203;-3.3265,-1.3932,.5163;-3.7071,-2.1528,.0586;-.6361,-1.7358,.8536;-.2312,-1.5439,-.0303;-.2594,-2.5779,1.1383;2.675,.7519,.8339;1.8437,.7139,1.3692;3.3203,1.2301,1.3684;-1.1259,2.2995,.261;-1.5418,3.1595,.3962;-1.7717,1.7508,-.2458; 0.9209784 0.5603107 0.4913312 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= 2.26D-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 -688.325742696929 -688.325742697 1 6.859573558347e+02 -2.830586840232e+03 8.546755487938e+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 7.7353 160.28 0.0168 0.000 45 46 0.68577 -688.041474294 2 Singlet-A 7.8205 158.54 0.0617 0.000 43 46 0.24247 44 46 0.64404 3 Singlet-A 7.8657 157.63 0.0472 0.000 43 46 0.64197 44 46 -0.24749 4 Singlet-A 7.9387 156.18 0.0382 0.000 42 46 0.65123 42 47 0.19346 5 Singlet-A 7.9773 155.42 0.0536 0.000 40 46 -0.16767 41 46 0.64297 41 47 -0.17372 6 Singlet-A 8.0051 154.88 0.0223 0.000 40 46 0.63924 40 47 -0.14971 41 46 0.16015 7 Singlet-A 8.1044 152.98 0.0523 0.000 37 46 0.29789 38 46 -0.21342 39 46 0.55184 40 46 0.10010 8 Singlet-A 8.1211 152.67 0.1127 0.000 37 46 -0.29843 38 46 0.49959 39 46 0.33913 9 Singlet-A 8.1888 151.41 0.2014 0.000 37 46 0.51953 38 46 0.40205 39 46 -0.11829 39 47 -0.15473 10 Singlet-A 8.7167 142.24 0.0010 0.000 44 47 0.13250 45 47 0.67759 11 Singlet-A 8.7894 141.06 0.0099 0.000 42 46 -0.21965 42 47 0.52124 42 51 0.12996 43 47 0.22837 44 47 0.23596 45 47 -0.11081 12 Singlet-A 8.8205 140.56 0.0081 0.000 42 47 -0.30438 43 47 0.24007 44 47 0.54593 13 Singlet-A 8.8748 139.70 0.0240 0.000 43 47 0.60021 44 47 -0.30597 14 Singlet-A 8.9130 139.11 0.0230 0.000 41 46 0.21901 41 47 0.54790 41 48 0.24562 41 50 -0.17880 15 Singlet-A 8.9481 138.56 0.0068 0.000 43 48 0.12326 45 48 0.65087 16 Singlet-A 8.9951 137.84 0.0488 0.000 37 46 0.10811 37 47 -0.22770 38 46 0.13245 38 47 -0.19717 39 46 -0.13309 39 47 0.49447 39 50 0.12961 44 48 0.15155 17 Singlet-A 9.0206 137.45 0.0093 0.000 38 47 0.17695 38 48 -0.10257 39 46 0.11238 39 48 -0.14025 41 48 0.11477 43 48 -0.14531 44 48 0.55728 45 48 0.14002 18 Singlet-A 9.0656 136.76 0.0167 0.000 36 46 0.11312 40 46 0.18466 40 47 0.61735 40 49 -0.13733 43 48 -0.11124 19 Singlet-A 9.0792 136.56 0.0107 0.000 36 46 -0.11446 40 47 0.14169 41 48 0.11533 43 48 0.58366 44 48 0.14210 45 48 -0.11436 20 Singlet-A 9.1072 136.14 0.0027 0.000 37 47 0.18122 37 48 -0.13130 38 47 0.24718 38 48 -0.17253 39 47 0.18386 39 48 -0.22426 41 47 -0.18286 41 48 0.29938 44 48 -0.29698 PT2755.400S Sat Oct 1 19:42:34 2022 -19.12962 -19.12777 -19.12775 -19.12422 -19.12359 -19.12303 -19.11453 -19.11444 -19.11339 -1.02831 -1.02120 -1.02016 -1.01239 -1.01067 -1.00381 -1.00147 -0.99491 -0.99097 -0.54321 -0.54013 -0.53854 -0.53362 -0.53098 -0.52777 -0.52395 -0.51940 -0.51705 -0.43801 -0.42567 -0.42059 -0.40847 -0.40214 -0.39676 -0.38887 -0.38701 -0.36985 -0.32919 -0.32853 -0.32717 -0.32472 -0.32178 -0.32026 -0.31811 -0.31654 -0.31294 0.00333 0.03501 0.04468 0.05590 0.07035 0.07777 0.08937 0.10213 0.10564 0.11974 0.12823 0.12962 0.13430 0.14337 0.15111 0.15474 0.15928 0.17048 0.17813 0.18097 0.18342 0.18514 0.18980 0.20098 0.21377 0.22037 0.22165 0.22670 0.23218 0.23513 0.24452 0.25290 0.25361 0.26466 0.26691 0.27356 0.27726 0.28076 0.28363 0.28884 0.29114 0.29674 0.30049 0.31801 0.33385 0.35500 0.38052 0.39580 0.40345 0.44917 0.46207 0.46472 0.46968 0.50944 0.51202 0.52170 0.52723 0.53736 0.55327 0.55598 0.57484 0.58052 0.59414 0.59718 0.60996 0.62200 0.63021 0.64362 0.65145 0.66495 0.68520 0.69753 0.91736 0.92689 0.95460 0.97126 0.97819 0.97944 0.98869 0.99422 1.00225 1.01762 1.02454 1.03497 1.04859 1.05451 1.05966 1.06594 1.07235 1.08257 1.08662 1.09237 1.10083 1.10597 1.11134 1.11342 1.14211 1.14474 1.15192 1.21233 1.23965 1.24995 1.26123 1.26719 1.27871 1.28924 1.29917 1.31491 1.32497 1.34409 1.34462 1.35642 1.38112 1.39083 1.40886 1.41213 1.42646 1.43215 1.44097 1.44523 1.47104 1.47966 1.50683 1.51787 1.55319 1.56943 1.58953 1.59460 1.60183 1.61806 1.62576 1.66031 1.67247 1.68576 1.69109 1.70315 1.73961 1.74421 1.74792 1.76152 1.78277 1.81120 1.84286 1.85888 2.02558 2.03025 2.03181 2.05238 2.05668 2.08332 2.19439 2.23770 2.27696 2.29439 2.31741 2.33158 2.34237 2.35732 2.37906 2.39836 2.44634 2.46133 2.53392 2.54156 2.57918 2.59086 2.61944 2.64557 2.66766 2.69655 2.70816 2.71853 2.72255 2.74301 2.75432 2.78091 2.78650 2.81923 2.84037 2.88188 3.07249 3.07351 3.07940 3.08808 3.09774 3.10062 3.10953 3.11679 3.12377 3.12955 3.13481 3.15245 3.15615 3.16820 3.17944 3.18589 3.18840 3.20411 3.29406 3.30842 3.31217 3.32414 3.32873 3.33788 3.35857 3.36323 3.37299 3.67768 3.68922 3.69308 3.72453 3.72716 3.73316 3.74732 3.75161 3.76647 3.90088 3.90284 3.90823 3.91065 3.93738 3.93772 3.94396 3.94643 3.96028 4.99811 5.00345 5.00779 5.01737 5.02364 5.02742 5.05479 5.08055 5.09098 5.36426 5.37482 5.38592 5.40718 5.43754 5.44467 5.46378 5.48868 5.50861 5.64977 5.65579 5.66430 5.67076 5.68404 5.69245 5.70494 5.74318 5.75804 49.87199 49.87545 49.90613 49.91279 49.92179 49.92593 49.93481 49.95374 49.97831 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 -0.758862 0.387645 0.386438 0.354730 0.390210 0.420895 -0.705423 0.419026 -0.733729 0.322138 0.307856 0.405382 -0.749635 0.356639 -0.727133 0.378994 -0.757701 0.323688 -0.736292 0.402408 0.330908 -0.765080 0.411228 0.352485 -0.782410 0.353627 0.411968 -0.00000 2.4893 -1.0665 1.0028 2.8878 -53.8281 -49.2632 -74.8578 6.3983 4.4915 4.6283 5.4883 10.0532 -15.5414 6.3983 4.4915 4.6283 97.1727 4.3989 -4.5021 -43.9588 -5.2142 -8.3641 16.6523 -11.6154 26.4968 6.3457 -1432.7085 -637.7135 -641.1139 123.5733 -2.6931 16.9318 16.3905 20.6405 -5.4578 -328.0292 -354.3490 -242.9356 118.7319 10.4551 -8.4607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF53 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3257427 RMSD=8.997e-10 PG=C01 [X(H18O9)] 0 1.4707202473 1.1020708283 1.1709826628 0 1.2803621475 1.2042334835 0.2153024576 0 1.5048978695 0.1328965771 1.3005699864 0 -1.3920429964 -0.1813406093 1.9151973103 0 -2.1282586184 0.8259071635 -0.7403895092 0 1.7631782799 -0.0097134447 -2.3824585446 0 0.9138760188 -2.5927434555 -1.1643047024 0 1.4119827842 -1.9865430747 -1.7593850164 0 -2.632129152 2.3859603876 0.0903958723 0 -3.5508897807 2.3455755312 0.3824733458 0 -0.0115635347 -2.3387039208 -1.2748452494 0 -2.0985748635 2.2106086708 0.8959308704 0 -1.6846253272 0.0009905009 -1.0316131644 0 -1.5707490606 -0.4965181628 -0.1934136429 0 -1.4195802174 -1.0900365872 1.5590413223 0 -0.4871247344 -1.3832669511 1.5937901539 0 2.2962018515 -0.7704528905 -2.7072989758 0 2.0741483769 -0.8557326438 -3.6425587205 0 0.7391414617 1.1427318321 -1.5304238221 0 -0.1455781255 0.7177284492 -1.3935849378 0 0.5606463745 1.9903569085 -1.9566568586 0 -0.9997332342 1.6433923537 2.1948777613 0 -0.0696508947 1.5276332058 1.8774453774 0 -0.9410553231 2.0788553163 3.0537816961 0 1.3112011085 -1.6984360202 1.3808299605 0 1.8291013459 -2.3171558831 1.9096985052 0 1.2612599472 -2.0785485092 0.470920941 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4707,1.1021,1.171;1.2804,1.2042,.2153;1.5049,.1329,1.3006;-1.392,-.1813,1.9152;-2.1283,.8259,-.7404;1.7632,-.0097,-2.3825;.9139,-2.5927,-1.1643;1.412,-1.9865,-1.7594;-2.6321,2.386,.0904;-3.5509,2.3456,.3825;-.0116,-2.3387,-1.2748;-2.0986,2.2106,.8959;-1.6846,.001,-1.0316;-1.5707,-.4965,-.1934;-1.4196,-1.09,1.559;-.4871,-1.3833,1.5938;2.2962,-.7705,-2.7073;2.0741,-.8557,-3.6426;.7391,1.1427,-1.5304;-.1456,.7177,-1.3936;.5606,1.9904,-1.9567;-.9997,1.6434,2.1949;-.0697,1.5276,1.8774;-.9411,2.0789,3.0538;1.3112,-1.6984,1.3808;1.8291,-2.3172,1.9097;1.2613,-2.0785,.4709; 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 CONF53 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 45 601.6436817545 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) -0.0256273180 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979795 0.000000 0.978397 1.541423 0.000000 3.224347 3.457052 2.978049 0.000000 4.084392 3.560221 4.224406 2.934059 0.000000 3.734774 2.907772 3.694827 5.334297 4.305570 0.000000 4.406279 4.056435 3.722100 4.540425 4.595809 2.979473 0.000000 4.257939 3.754700 3.723437 4.962245 4.634818 2.102240 0.984738 0.000000 4.432766 4.088969 4.863724 3.385077 1.837894 5.583278 6.239865 6.236611 0.000000 5.233031 4.967052 5.594626 3.659941 2.365183 6.436735 6.834739 6.927114 0.964915 0.000000 4.474167 4.054876 3.878302 4.091004 3.844581 3.130609 0.966019 1.544435 5.572585 6.100493 0.000000 3.747583 3.590719 4.179191 2.694348 2.143787 5.530895 6.032547 6.082006 0.981995 1.546310 5.455651 0.000000 4.002501 3.434202 3.953421 2.966908 0.980872 3.703005 3.673863 3.750856 2.800848 3.313557 2.886601 2.961282 0.000000 3.696972 3.344913 3.476745 2.139512 1.535841 4.017956 3.392661 3.683630 3.084762 3.511424 2.644655 2.965435 0.981357 0.000000 3.648255 3.789327 3.180400 0.976388 3.075784 5.180007 3.888413 4.453474 3.963553 4.210727 3.401852 3.434386 2.823487 1.856398 0.000000 3.191994 3.423360 2.520493 1.538443 3.608624 4.770856 3.321554 3.900556 4.590023 4.975762 3.060733 3.999965 3.200456 2.270388 0.978092 0.000000 4.385069 3.670547 4.183924 5.942868 5.098328 0.984053 2.759058 1.777431 6.486793 7.310596 3.136418 6.417480 4.387486 4.620386 5.666642 5.159633 0.000000 5.231377 4.444845 5.073062 6.584675 5.376869 1.549291 3.241170 2.294240 6.825875 7.621700 3.486469 6.885634 4.656113 5.030995 6.270381 5.853013 0.965034 0.000000 2.799010 1.828732 3.101721 4.262326 2.991073 1.761461 3.757439 3.208972 3.941845 4.848750 3.570612 3.883322 2.725258 3.132145 4.380654 4.200608 2.733084 3.199565 0.000000 3.055674 2.204203 3.213187 3.648293 2.090308 2.269448 3.483423 3.142116 3.341876 4.171381 3.061672 3.359281 1.735916 2.223942 3.689051 3.668139 3.146874 3.529993 0.991000 0.000000 3.376302 2.419378 3.866691 4.849796 3.172611 2.372271 4.664483 4.071784 3.813233 4.743674 4.419622 3.906050 3.139193 3.719734 5.076441 5.008476 3.346295 3.637744 0.965403 1.560572 0.000000 2.728467 3.051297 3.058523 1.887267 3.249253 5.596289 5.735055 5.884641 2.764953 3.207222 5.373318 1.793446 3.684672 3.257179 2.837639 3.128057 6.381314 7.054788 4.141524 3.803091 4.448641 0.000000 1.747265 2.165604 2.181119 2.161189 3.403431 4.885640 5.215081 5.269840 3.239840 3.875951 4.988875 2.355071 3.660793 3.261739 2.962412 2.954333 5.647862 6.383318 3.523616 3.370660 3.913020 0.989554 0.000000 3.211807 3.708992 3.583740 2.570652 4.168341 6.420881 6.561772 6.725387 3.425741 3.744097 6.254262 2.452250 4.643368 4.192057 3.536257 3.784695 7.196419 7.908491 4.971351 4.718529 5.231389 0.964773 1.564276 0.000000 2.812885 3.128082 1.843296 3.145577 4.764637 4.149507 2.726786 3.155014 5.822145 6.402396 3.035171 5.209830 4.205105 3.496925 2.803404 1.838113 4.306295 5.150405 4.107905 3.956948 5.030839 4.143779 3.544136 4.705248 0.000000 3.516426 3.946172 2.545369 3.864907 5.706357 4.873525 3.219174 3.707488 6.732885 7.281331 3.678292 6.079064 5.135308 4.392811 3.490374 2.517310 4.891537 5.746596 4.999328 4.901180 5.925567 4.875405 4.288205 5.320490 0.964747 0.000000 3.263480 3.292774 2.374482 3.567261 4.625146 3.560025 1.749010 2.237286 5.935918 6.537391 2.176111 5.464979 3.906447 3.311259 3.057461 2.191141 3.589332 4.367697 3.828137 3.643452 4.789570 4.683691 4.093187 5.367063 0.987377 1.565075 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:.2427,.6299,2.0642;-.0631,-.243,1.7411;-.26,1.2699,1.521;1.7583,1.4483,-.6616;1.451,-1.4068,-1.2636;-2.3856,-1.6322,.6774;-2.6695,.6285,-1.2425;-2.9546,-.1046,-.6501;3.0816,-1.6605,-.4546;3.8047,-1.5564,-1.085;-1.9813,.2406,-1.7985;3.0467,-.8121,.0386;.5491,-1.1207,-1.5221;.6218,-.1421,-1.5314;1.0822,1.6459,-1.3377;.3287,1.9941,-.8203;-3.3265,-1.3932,.5163;-3.7071,-2.1528,.0586;-.6361,-1.7358,.8536;-.2312,-1.5439,-.0303;-.2594,-2.5779,1.1383;2.675,.7519,.8339;1.8437,.7139,1.3692;3.3203,1.2301,1.3684;-1.1259,2.2995,.261;-1.5418,3.1595,.3962;-1.7717,1.7508,-.2458; 0.9209784 0.5603107 0.4913312 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 513 RedAO= T EigKep= 1.34D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.332816245243 -688.350031754375 -0.017215509132 -688.350108417912 -0.000076663537 -688.350122746915 -0.000014329003 -688.350130517137 -0.000007770223 -688.350130575949 -0.000000058812 -688.350130589112 -0.000000013163 -688.350130589427 -0.000000000316 -688.350130589 8 6.858956170107e+02 -2.830777099285e+03 8.549031587778e+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. PT889.800S Sat Oct 1 19:44:26 2022 -19.12923 -19.12747 -19.12740 -19.12398 -19.12344 -19.12285 -19.11439 -19.11425 -19.11329 -1.02732 -1.02019 -1.01921 -1.01135 -1.00960 -1.00269 -1.00035 -0.99388 -0.98982 -0.54213 -0.53902 -0.53746 -0.53249 -0.52984 -0.52666 -0.52300 -0.51826 -0.51590 -0.43806 -0.42567 -0.42063 -0.40862 -0.40238 -0.39699 -0.38901 -0.38717 -0.37007 -0.32934 -0.32877 -0.32740 -0.32494 -0.32201 -0.32048 -0.31830 -0.31676 -0.31316 0.00246 0.03354 0.04287 0.05451 0.06861 0.07614 0.08800 0.10055 0.10486 0.11873 0.12741 0.12853 0.13341 0.14191 0.14957 0.15269 0.15737 0.16881 0.17551 0.17834 0.18082 0.18261 0.18698 0.19728 0.21068 0.21658 0.21832 0.22355 0.22738 0.23209 0.24000 0.24917 0.24982 0.26005 0.26419 0.27164 0.27346 0.27757 0.28034 0.28483 0.28832 0.29177 0.29599 0.31373 0.32297 0.34074 0.36937 0.37109 0.39215 0.42691 0.43109 0.44810 0.45397 0.48047 0.48177 0.48945 0.50095 0.50574 0.51450 0.52268 0.52917 0.54098 0.54410 0.55499 0.56087 0.56848 0.57137 0.58376 0.58610 0.60679 0.61391 0.61954 0.63051 0.63450 0.64401 0.64970 0.66336 0.67478 0.68678 0.69525 0.70916 0.71743 0.72894 0.73080 0.74631 0.75249 0.77278 0.78084 0.79314 0.81073 0.81545 0.83663 0.84172 0.84763 0.85773 0.86114 0.86457 0.87755 0.88197 0.89641 0.89756 0.90492 0.91391 0.91680 0.92335 0.93983 0.94289 0.94996 0.95359 0.96509 0.97956 0.98412 0.98784 0.99672 1.00406 1.00543 1.01286 1.02211 1.03072 1.03960 1.05057 1.05799 1.06435 1.06614 1.07470 1.08177 1.09163 1.09668 1.09892 1.10293 1.11274 1.12425 1.12989 1.13895 1.15591 1.15882 1.16641 1.19164 1.19404 1.20669 1.21198 1.22472 1.23294 1.25776 1.25942 1.26832 1.27778 1.28646 1.28952 1.30372 1.32298 1.33135 1.34853 1.35407 1.36353 1.37152 1.38618 1.39336 1.41368 1.42995 1.43518 1.44287 1.45590 1.47038 1.48132 1.49544 1.50969 1.52971 1.54476 1.55425 1.56270 1.57652 1.57934 1.58637 1.60058 1.60265 1.62237 1.63825 1.64556 1.67020 1.68447 1.72244 1.72958 1.75103 1.78601 1.80746 1.82292 1.85170 1.86871 1.90493 1.95195 1.97323 2.01662 2.06612 2.08606 2.10385 2.15119 2.18886 2.19087 2.20270 2.23493 2.25636 2.27847 2.29169 2.29823 2.32535 2.34335 2.69744 2.71532 2.72264 2.72846 2.74240 2.74326 2.76034 2.76927 2.78674 2.81436 2.81889 2.85462 2.86622 2.89108 2.91475 2.92630 2.96792 3.03102 3.07470 3.11152 3.11887 3.13438 3.14798 3.16414 3.19120 3.20519 3.22096 3.24036 3.24943 3.26459 3.28109 3.28919 3.29570 3.30714 3.32105 3.33525 3.34918 3.36151 3.37573 3.39267 3.39833 3.40827 3.42223 3.43527 3.44233 3.44317 3.46251 3.47611 3.48292 3.48590 3.49881 3.50827 3.51218 3.52575 3.53380 3.54055 3.55709 3.57040 3.57912 3.59729 3.60880 3.61897 3.64023 3.77834 3.79397 3.82051 3.83491 3.85640 3.89626 3.94625 3.96931 3.99675 4.01494 4.01939 4.03958 4.05354 4.07368 4.07811 4.13057 4.13805 4.14283 4.15099 4.17135 4.18328 4.18732 4.21678 4.22476 4.24045 4.26175 4.29785 4.29914 4.33594 4.33847 4.35635 4.37021 4.37555 4.38817 4.39782 4.41218 4.63558 4.64013 4.64248 4.65232 4.65466 4.68545 4.73891 4.77006 4.78717 4.82911 4.83798 4.84696 4.87319 4.87941 4.88920 4.90386 4.90762 4.90847 5.02433 5.02564 5.02860 5.03365 5.04405 5.05530 5.13990 5.14380 5.16472 5.16978 5.18664 5.19773 5.20852 5.21579 5.22630 5.23770 5.25138 5.26371 5.27339 5.29003 5.29502 5.30208 5.31089 5.31858 5.32558 5.34401 5.35261 5.35913 5.37818 5.38164 5.38973 5.39804 5.39938 5.41913 5.42279 5.42981 5.43254 5.45533 5.46065 5.47408 5.48475 5.48726 5.53954 5.54835 5.55851 5.57164 5.58064 5.58630 5.59180 5.60008 5.60293 5.60723 5.61681 5.62037 5.62787 5.64738 5.66202 5.69204 5.70736 5.72578 5.73051 5.76253 5.76760 5.78229 5.79466 5.80040 5.84721 5.88040 5.90109 5.91629 5.95148 5.96412 6.92930 6.94424 6.95985 6.96373 6.97748 6.98338 6.99510 7.00058 7.00538 7.01578 7.02730 7.04170 7.05887 7.07112 7.09136 7.10917 7.12233 7.16634 14.35467 14.36470 14.37172 14.37340 14.37970 14.38264 14.38490 14.38929 14.39138 14.39683 14.40021 14.40263 14.40956 14.41658 14.41918 14.43805 14.44257 14.44903 14.45853 14.46500 14.46816 14.48368 14.49073 14.49719 14.50434 14.52401 14.53575 14.66839 14.67172 14.67454 14.67885 14.68189 14.68331 14.69080 14.70165 14.71258 15.05266 15.06131 15.06684 15.06807 15.07518 15.07577 15.08530 15.08871 15.09532 50.00298 50.01512 50.02295 50.03360 50.04651 50.05360 50.05783 50.08436 50.09992 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 -0.836859 0.423889 0.403691 0.375012 0.422437 0.490775 -0.741784 0.469961 -0.774274 0.292052 0.293065 0.464589 -0.820615 0.391628 -0.770171 0.394422 -0.810523 0.295046 -0.764269 0.482349 0.294374 -0.759307 0.469415 0.306994 -0.764155 0.310029 0.462227 -0.00000 2.3143 -1.0219 0.9884 2.7161 -53.2793 -48.9313 -73.7066 5.9431 4.3511 4.4473 5.3598 9.7078 -15.0675 5.9431 4.3511 4.4473 92.1462 4.0998 -4.3723 -42.3343 -4.5705 -8.0198 16.2667 -10.9281 25.6976 6.4200 -1420.2497 -635.5757 -631.3487 120.3052 -3.7406 12.0944 16.4926 20.3778 -5.7044 -326.3105 -351.8995 -239.8270 115.4769 10.3145 -7.9609 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF53 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3501306 RMSD=8.453e-09 Dipole=-0.3726014,0.9738318,0.2339418 Quadrupole=-7.5066141,-3.5960284,11.1026425,-6.2299424,-1.5670378,-0.3323455 PG=C01 [X(H18O9)] 0 1.4707202473 1.1020708283 1.1709826628 0 1.2803621475 1.2042334835 0.2153024576 0 1.5048978695 0.1328965771 1.3005699864 0 -1.3920429964 -0.1813406093 1.9151973103 0 -2.1282586184 0.8259071635 -0.7403895092 0 1.7631782799 -0.0097134447 -2.3824585446 0 0.9138760188 -2.5927434555 -1.1643047024 0 1.4119827842 -1.9865430747 -1.7593850164 0 -2.632129152 2.3859603876 0.0903958723 0 -3.5508897807 2.3455755312 0.3824733458 0 -0.0115635347 -2.3387039208 -1.2748452494 0 -2.0985748635 2.2106086708 0.8959308704 0 -1.6846253272 0.0009905009 -1.0316131644 0 -1.5707490606 -0.4965181628 -0.1934136429 0 -1.4195802174 -1.0900365872 1.5590413223 0 -0.4871247344 -1.3832669511 1.5937901539 0 2.2962018515 -0.7704528905 -2.7072989758 0 2.0741483769 -0.8557326438 -3.6425587205 0 0.7391414617 1.1427318321 -1.5304238221 0 -0.1455781255 0.7177284492 -1.3935849378 0 0.5606463745 1.9903569085 -1.9566568586 0 -0.9997332342 1.6433923537 2.1948777613 0 -0.0696508947 1.5276332058 1.8774453774 0 -0.9410553231 2.0788553163 3.0537816961 0 1.3112011085 -1.6984360202 1.3808299605 0 1.8291013459 -2.3171558831 1.9096985052 0 1.2612599472 -2.0785485092 0.470920941