Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF240 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:1.271,1.522,-1.2945;1.4112,.5533,-1.4622;1.6459,1.9788,-2.0552;-1.7704,.9387,.6391;-1.8591,-1.1618,.9543;1.3851,-1.4515,-.7673;.6621,.398,2.564;.871,-.4316,2.1004;-1.4412,1.4073,-1.1462;-.4748,1.5679,-1.2257;1.1947,1.0759,2.098;-1.8695,2.16,-1.5667;-1.6947,-2.0473,.5626;-1.7009,-1.8787,-.3955;-1.8887,.5433,1.5202;-.9921,.5574,1.9194;1.4268,-1.1187,-1.6863;.5133,-1.2248,-2.0055;.9777,-1.9229,.9443;1.3195,-2.7629,1.2659;.0052,-2.056,.8294;-1.3824,-1.1659,-2.125;-1.9075,-1.3191,-2.9161;-1.5117,-.2236,-1.8933;2.1651,2.2621,1.1814;1.8975,2.0216,.27;1.7122,3.0935,1.3523; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211474/Gau-12184.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211474/" 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 CONF240 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 5 6 6 7 7 7 8 9 9 9 11 13 13 14 15 17 18 19 19 22 22 25 25 2 3 10 26 17 9 15 13 15 17 19 8 11 16 19 10 12 24 25 14 21 22 16 18 22 20 21 23 24 26 27 0.9931 0.9633 1.7478 1.7577 1.6871 1.8749 0.973 0.982 1.7969 0.9782 1.8215 0.973 0.98 1.7825 1.8899 0.9829 0.9627 1.7952 1.7857 0.9729 1.7207 1.8976 0.9816 0.9735 1.9003 0.9622 0.9883 0.9618 0.9789 0.9799 0.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 10 8 8 11 4 4 4 10 10 12 5 5 14 13 4 4 5 2 2 6 17 6 6 6 8 8 20 14 14 14 18 18 23 11 11 26 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 14 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 10 26 10 26 26 11 16 16 10 12 24 12 24 24 14 21 21 22 5 16 16 6 18 18 22 8 20 21 20 21 21 18 23 24 23 24 24 26 27 27 105.9149 99.9786 112.1628 114.0413 115.4332 108.2699 104.2802 95.9219 105.7 106.8838 122.2203 99.3422 105.9279 98.827 120.7303 103.6201 96.2092 99.1973 164.079 95.6478 104.5595 97.2738 102.2354 98.2155 103.351 162.4267 112.5336 117.4222 98.372 120.2974 97.0006 105.7135 95.6499 126.7379 97.1053 126.2592 98.4401 106.0157 99.5585 103.1233 104.3997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 9 13 17 7 1 7 7 13 9 1 1 9 13 17 7 1 7 7 13 9 1 2 4 5 6 8 10 11 16 21 24 26 2 4 5 6 8 10 11 16 21 24 26 17 15 15 19 19 9 25 15 19 22 25 17 15 15 19 19 9 25 15 19 22 25 4 6 1 4 1 7 4 1 1 2 4 4 6 1 4 1 7 4 1 1 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.4475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.4357 169.9165 169.2109 172.405 174.3761 178.9253 178.8701 172.0832 169.6228 174.3552 177.6309 185.0364 182.051 176.2431 189.9541 189.8606 182.5754 173.4243 177.3359 169.4115 178.8699 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2 2 2 3 3 3 26 26 26 3 3 10 10 26 26 2 2 3 3 10 10 8 8 11 11 11 11 11 16 16 16 8 8 16 16 10 10 12 12 24 24 4 4 4 10 10 10 12 12 12 14 14 21 21 5 5 5 14 14 14 2 2 2 18 18 18 5 21 13 13 13 2 6 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 13 13 14 14 14 17 17 18 18 18 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 19 19 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 14 14 22 22 22 18 18 22 22 22 4 12 24 4 12 24 4 12 24 6 18 6 18 6 18 11 27 11 27 11 27 4 5 4 5 6 20 21 6 20 21 26 27 26 27 5 16 5 16 5 16 14 18 23 14 18 23 14 18 23 4 16 4 16 6 8 20 6 8 20 8 20 21 8 20 21 22 22 18 23 24 22 22 14 23 24 85.0034 -140.7298 -15.4133 -163.6181 -29.3513 95.9652 -30.9275 103.3393 -131.3442 157.4877 -97.6233 -84.813 20.076 27.5297 132.4187 -55.3986 -160.5915 -178.0111 76.796 52.826 -52.3669 -82.4465 14.2057 23.6235 120.2758 -24.6364 123.0435 -125.0405 81.1005 -131.2197 -19.3036 49.4426 156.6892 -50.4137 56.8329 -96.9481 0.4011 139.1597 -123.4911 4.1604 101.5095 -0.3422 -96.0337 132.0142 107.4185 11.727 -120.2251 -138.0767 126.2319 -5.7202 -8.357 -113.3168 91.2073 -13.7525 -99.9809 13.1474 137.7091 4.361 117.4892 -117.9491 -2.1343 -151.0364 97.3563 -101.7201 109.3778 -2.2295 49.378 -49.3631 51.9182 -163.4478 -47.3448 -55.8245 48.91 -49.7152 165.4006 48.3522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 613.2179338361 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.51D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 35 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00080 0.00266 0.00305 0.00343 0.00448 0.00537 0.00616 0.00667 0.00747 0.00915 0.00974 0.01213 0.01470 0.01590 0.01867 0.01973 0.02319 0.02695 0.02847 0.03145 0.03402 0.03524 0.03906 0.03980 0.04176 0.04389 0.04581 0.04650 0.04763 0.04931 0.05119 0.05184 0.05259 0.05434 0.05532 0.05635 0.05774 0.05973 0.05999 0.06079 0.06195 0.06395 0.06458 0.06617 0.06692 0.06868 0.07066 0.07116 0.07364 0.07519 0.08307 0.08630 0.09292 0.09549 0.11332 0.13719 0.37892 0.40306 0.42051 0.46121 0.46786 0.47753 0.49142 0.49296 0.49948 0.50284 0.50963 0.51706 0.53098 0.54781 0.54954 0.54997 0.55091 0.57046 -4.26136639e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1.87444 1.82444 3.36098 3.35716 3.26229 3.50653 1.84732 1.85739 3.45658 1.85103 3.46776 1.84802 1.85357 3.42564 3.48731 1.86057 1.82379 3.41300 3.42732 1.84676 3.32835 3.52124 1.85711 1.84875 3.49384 1.82357 1.86806 1.82323 1.85626 1.85784 1.82382 1.85046 1.71825 1.91063 2.01832 1.99622 1.94355 1.83393 1.69844 1.84574 1.84558 2.12123 1.71232 1.85356 1.75512 2.12930 1.80353 1.69325 1.76626 2.88198 1.67695 1.83337 1.68330 1.85224 1.72581 1.81279 2.90819 1.85424 2.09987 1.67330 2.14747 1.73024 1.85543 1.58116 2.22957 1.75470 2.20337 1.74363 1.86003 1.73297 1.91557 1.83495 3.00715 3.02653 2.95425 2.95837 3.05517 2.99457 3.09370 3.15409 2.93628 2.91420 3.06548 3.10005 3.22722 3.16805 3.05306 3.32081 3.32444 3.17061 3.01492 3.08727 2.93149 3.05180 1.43357 -2.53778 -0.29718 -2.91193 -0.60010 1.64051 -0.53453 1.77730 -2.26528 2.65581 -1.77192 -1.55353 0.30192 0.44194 2.29739 -0.93615 -2.90296 -3.01051 1.30586 0.92228 -1.04453 -1.43423 0.25641 0.44180 2.13245 -0.50138 2.07096 -2.20534 1.35582 -2.35503 -0.34814 0.96999 2.88036 -0.80103 1.10934 -1.72539 -0.03439 2.41888 -2.17331 0.06474 1.75573 0.00637 -1.57597 2.39150 1.86467 0.28232 -2.03340 -2.37681 2.32403 0.00831 -0.10298 -1.94265 1.67275 -0.16693 -1.69382 0.16321 2.42016 0.12435 1.98138 -2.04484 -0.01037 -2.60487 1.73661 -1.77426 1.91442 -0.02728 0.65435 -1.09224 1.07264 -2.78296 -0.67595 -0.79760 1.10751 -1.10315 2.73563 0.65621 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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00010 -0.00005 -0.00105 -0.00177 -0.00127 -0.00060 0.00003 -0.00019 0.00169 0.00011 -0.00070 0.00010 0.00004 0.00264 -0.00170 0.00005 0.00001 -0.00173 -0.00129 0.00010 -0.00038 -0.00173 -0.00016 0.00007 -0.00099 0.00000 0.00000 -0.00002 0.00009 0.00007 -0.00002 0.00050 0.00128 0.00257 0.00225 0.00111 -0.00700 -0.00032 -0.00173 -0.00425 0.00135 -0.00276 0.00085 -0.00008 -0.00016 0.00130 0.00033 0.00041 -0.00189 -0.00032 -0.00080 0.00005 -0.00029 -0.00219 0.00072 -0.00027 -0.00069 0.00506 -0.00368 0.00031 -0.00116 -0.00005 -0.00005 -0.00072 -0.00214 0.00166 0.00012 0.00188 0.00036 0.00425 -0.00069 -0.00001 -0.00126 0.00088 0.00010 -0.00035 -0.00066 0.00108 -0.00081 -0.00127 0.00003 -0.00092 0.00075 -0.00002 0.00122 0.00153 -0.00119 -0.00187 0.00045 0.00038 0.00037 -0.00079 -0.00138 0.00077 0.00033 -0.00185 -0.00069 0.00230 0.00012 0.00128 -0.00144 -0.00362 -0.00246 -0.00226 -0.00290 0.00082 0.00018 -0.00611 -0.00675 0.00438 0.00338 0.00112 0.00013 0.00416 0.00316 0.00216 0.00125 0.00037 -0.00054 0.00388 0.00277 0.00272 -0.00092 -0.00203 -0.00208 -0.00788 -0.00636 -0.00437 -0.00285 0.00128 0.00076 0.00187 0.00136 0.00163 0.00112 -0.00175 -0.00113 -0.00291 -0.00035 0.00027 -0.00151 0.00019 0.00081 -0.00097 -0.00106 -0.00101 -0.00299 -0.00294 -0.00177 0.00337 0.00201 -0.00158 0.00356 0.00220 0.00207 0.00131 0.00248 0.00190 0.00114 0.00231 -0.00940 -0.00939 0.01251 0.00991 0.01066 0.00743 0.00527 -0.00894 -0.00496 -0.00729 -0.00008 0.00005 0.00113 0.00186 0.00126 0.00051 -0.00003 0.00020 -0.00171 -0.00011 0.00091 -0.00008 -0.00005 -0.00259 0.00141 -0.00004 0.00000 0.00155 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0.00088 0.00271 0.00068 -0.00015 0.00168 -0.00002 -0.00084 0.00099 0.00085 0.00085 0.00272 0.00272 0.00207 -0.00337 -0.00216 0.00196 -0.00347 -0.00227 -0.00198 -0.00131 -0.00243 -0.00188 -0.00122 -0.00233 0.01013 0.00989 -0.01331 -0.01017 -0.01115 -0.00852 -0.00632 0.00996 0.00557 0.00812 0.00002 0.00000 0.00008 0.00008 -0.00001 -0.00008 0.00001 0.00001 -0.00002 0.00000 0.00021 0.00002 -0.00001 0.00005 -0.00030 0.00002 0.00001 -0.00018 0.00013 0.00000 -0.00013 0.00024 0.00001 -0.00000 0.00002 0.00001 0.00003 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00020 -0.00028 0.00006 0.00046 -0.00015 0.00002 -0.00003 0.00010 0.00032 0.00009 0.00006 -0.00002 0.00017 -0.00050 0.00004 0.00023 -0.00008 -0.00021 -0.00005 -0.00003 -0.00012 0.00003 0.00005 -0.00002 0.00014 -0.00030 0.00039 -0.00014 -0.00002 0.00001 -0.00003 0.00023 -0.00001 -0.00021 0.00018 -0.00034 -0.00001 0.00002 -0.00011 0.00000 -0.00000 -0.00009 -0.00002 0.00018 0.00014 -0.00005 -0.00001 -0.00013 0.00026 0.00007 0.00009 -0.00014 0.00001 0.00016 -0.00017 -0.00014 -0.00004 -0.00011 0.00008 -0.00031 0.00016 0.00006 -0.00004 0.00031 -0.00017 -0.00016 0.00019 -0.00029 0.00041 0.00076 0.00027 0.00024 0.00024 0.00018 0.00018 -0.00014 -0.00015 0.00019 0.00028 0.00014 0.00023 -0.00023 -0.00014 0.00010 0.00001 0.00011 0.00003 0.00001 0.00022 0.00018 0.00015 0.00035 0.00031 -0.00010 -0.00012 -0.00011 -0.00013 -0.00020 -0.00035 -0.00055 -0.00071 0.00004 -0.00011 -0.00004 -0.00025 -0.00019 0.00033 0.00012 0.00018 0.00017 -0.00004 0.00002 -0.00021 -0.00016 -0.00026 -0.00021 0.00030 0.00001 -0.00015 0.00038 0.00009 -0.00007 0.00009 -0.00001 0.00005 0.00002 -0.00008 -0.00003 0.00073 0.00050 -0.00080 -0.00026 -0.00049 -0.00108 -0.00105 0.00102 0.00061 0.00083 1.87446 1.82444 3.36107 3.35724 3.26228 3.50645 1.84733 1.85740 3.45656 1.85103 3.46797 1.84804 1.85356 3.42569 3.48702 1.86059 1.82380 3.41282 3.42745 1.84676 3.32822 3.52149 1.85711 1.84875 3.49387 1.82358 1.86809 1.82324 1.85629 1.85784 1.82383 1.85044 1.71806 1.91034 2.01838 1.99668 1.94340 1.83394 1.69840 1.84584 1.84590 2.12132 1.71238 1.85353 1.75529 2.12881 1.80356 1.69348 1.76618 2.88177 1.67690 1.83334 1.68318 1.85226 1.72585 1.81277 2.90833 1.85394 2.10026 1.67317 2.14745 1.73025 1.85540 1.58139 2.22956 1.75449 2.20355 1.74329 1.86002 1.73299 1.91546 1.83495 3.00715 3.02645 2.95423 2.95856 3.05531 2.99452 3.09369 3.15397 2.93654 2.91427 3.06557 3.09991 3.22723 3.16821 3.05289 3.32066 3.32440 3.17051 3.01500 3.08696 2.93165 3.05186 1.43353 -2.53747 -0.29735 -2.91209 -0.59991 1.64021 -0.53413 1.77806 -2.26500 2.65605 -1.77169 -1.55334 0.30210 0.44180 2.29724 -0.93596 -2.90268 -3.01037 1.30609 0.92205 -1.04467 -1.43414 0.25642 0.44192 2.13248 -0.50137 2.07118 -2.20517 1.35596 -2.35467 -0.34783 0.96989 2.88024 -0.80114 1.10921 -1.72559 -0.03475 2.41833 -2.17401 0.06478 1.75562 0.00633 -1.57622 2.39130 1.86500 0.28244 -2.03322 -2.37664 2.32399 0.00833 -0.10319 -1.94282 1.67248 -0.16714 -1.69352 0.16321 2.42001 0.12474 1.98147 -2.04492 -0.01027 -2.60488 1.73666 -1.77424 1.91434 -0.02731 0.65508 -1.09175 1.07184 -2.78322 -0.67645 -0.79868 1.10646 -1.10213 2.73624 0.65704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000911 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.114483e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 5 6 6 7 7 7 8 9 9 9 11 13 13 14 15 17 18 19 19 22 22 25 25 2 3 10 26 17 9 15 13 15 17 19 8 11 16 19 10 12 24 25 14 21 22 16 18 22 20 21 23 24 26 27 0.9919 0.9655 1.7786 1.7765 1.7263 1.8556 0.9776 0.9829 1.8291 0.9795 1.8351 0.9779 0.9809 1.8128 1.8454 0.9846 0.9651 1.8061 1.8137 0.9773 1.7613 1.8634 0.9827 0.9783 1.8489 0.965 0.9885 0.9648 0.9823 0.9831 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 10 8 8 11 4 4 4 10 10 12 5 5 14 13 4 4 5 2 2 6 17 6 6 6 8 8 20 14 14 14 18 18 23 11 11 26 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 14 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 10 26 10 26 26 11 16 16 10 12 24 12 24 24 14 21 21 22 5 16 16 6 18 18 22 8 20 21 20 21 21 18 23 24 23 24 24 26 27 27 106.0234 98.4486 109.4709 115.6412 114.3753 111.3573 105.0764 97.3132 105.7528 105.7438 121.5376 98.1087 106.201 100.5612 122.0001 103.3345 97.016 101.1992 165.1255 96.0823 105.0446 96.4462 106.1253 98.8814 103.8652 166.6271 106.2399 120.3135 95.8733 123.0409 99.1354 106.3082 90.5937 127.7451 100.5369 126.244 99.9027 106.5719 99.2917 109.7541 105.1347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 9 13 17 7 1 7 7 13 9 1 1 9 13 17 7 1 7 7 13 9 2 4 5 6 8 10 11 16 21 24 26 2 4 5 6 8 10 11 16 21 24 17 15 15 19 19 9 25 15 19 22 25 17 15 15 19 19 9 25 15 19 22 4 6 1 4 1 7 4 1 1 2 4 4 6 1 4 1 7 4 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.2971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.4076 169.2662 169.5022 175.0481 171.576 177.2561 180.7162 168.2362 166.9716 175.6389 177.6198 184.9064 181.5159 174.9276 190.2682 190.4762 181.6627 172.7419 176.8876 167.9617 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2 2 2 3 3 3 26 26 26 3 3 10 10 26 26 2 2 3 3 10 10 8 8 11 11 11 11 11 16 16 16 8 8 16 16 10 10 12 12 24 24 4 4 4 10 10 10 12 12 12 14 14 21 21 5 5 5 14 14 14 2 2 2 18 18 18 5 21 13 13 13 2 6 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 13 13 14 14 14 17 17 18 18 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 19 19 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 14 14 22 22 22 18 18 22 22 4 12 24 4 12 24 4 12 24 6 18 6 18 6 18 11 27 11 27 11 27 4 5 4 5 6 20 21 6 20 21 26 27 26 27 5 16 5 16 5 16 14 18 23 14 18 23 14 18 23 4 16 4 16 6 8 20 6 8 20 8 20 21 8 20 21 22 22 18 23 24 22 22 14 23 82.1376 -145.4043 -17.0269 -166.8412 -34.3831 93.9943 -30.6264 101.8317 -129.7909 152.1669 -101.5237 -89.0105 17.2989 25.3215 131.6308 -53.6372 -166.3272 -172.4895 74.8205 52.8428 -59.8472 -82.1755 14.6912 25.3135 122.1802 -28.727 118.6574 -126.3568 77.6825 -134.933 -19.9472 55.5762 165.0324 -45.8956 63.5607 -98.8576 -1.9706 138.5918 -124.5212 3.7091 100.5961 0.3652 -90.2966 137.0226 106.8375 16.1756 -116.5051 -136.1813 133.1569 0.4761 -5.9002 -111.3058 95.8414 -9.5642 -97.049 9.351 138.6652 7.1249 113.5249 -117.1609 -0.5941 -149.248 99.5007 -101.6578 109.6883 -1.563 37.4917 -62.581 61.4578 -159.4516 -38.7292 -45.699 63.4555 -63.206 156.7399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0261961562 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:1.271,1.522,-1.2945;1.4112,.5533,-1.4622;1.6459,1.9788,-2.0552;-1.7704,.9387,.6391;-1.8591,-1.1618,.9543;1.3851,-1.4515,-.7673;.6621,.398,2.5639;.871,-.4316,2.1004;-1.4412,1.4073,-1.1462;-.4748,1.5679,-1.2257;1.1947,1.0759,2.098;-1.8695,2.16,-1.5667;-1.6947,-2.0473,.5626;-1.7009,-1.8787,-.3955;-1.8887,.5433,1.5202;-.9921,.5574,1.9194;1.4268,-1.1187,-1.6863;.5133,-1.2248,-2.0055;.9777,-1.9229,.9443;1.3195,-2.7629,1.2659;.0052,-2.056,.8294;-1.3824,-1.1659,-2.125;-1.9075,-1.3191,-2.9161;-1.5117,-.2236,-1.8933;2.1651,2.2621,1.1814;1.8975,2.0216,.27;1.7122,3.0935,1.3523; 0.000000 0.993074 0.000000 0.963257 1.561624 0.000000 3.650857 3.832244 4.473434 0.000000 4.696570 4.413165 5.586189 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0.7936458 0.6520955 0.5784255 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= 314 314 314 314 314 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= 2.74D-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 -8.82768690e-01 -3.91363673e+00 -7.41817502e-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 0.000071923 0.000412850 0.001121825 0.000055814 -0.000197925 -0.000080373 0.000995787 0.001385910 -0.001670711 0.000112495 0.001529786 -0.003660377 -0.000798874 0.001721427 0.000920837 0.000164113 -0.001128298 0.002635992 -0.001285692 0.000352199 0.002308175 0.000624200 -0.003566222 -0.001760116 -0.001737754 -0.001959293 0.001678705 0.002564865 0.000583667 -0.000185074 0.001593264 0.001350233 -0.000283493 -0.001644065 0.001710512 -0.001033446 -0.000588519 -0.002339480 0.001497823 0.000057192 0.000431568 -0.003681035 -0.002529361 -0.000713854 0.001852467 0.001592274 0.000326692 0.001262570 0.002443325 -0.000047385 -0.001299578 -0.003520298 -0.000651142 -0.001029563 0.001728623 0.002670292 0.000018027 0.001404551 -0.002403747 0.001059239 -0.001376964 -0.000538959 0.000112812 0.002240298 -0.002832323 0.001705679 -0.001664702 -0.000749931 -0.002552036 -0.000551182 0.003098596 0.000957968 0.001888106 -0.000952045 0.002342150 -0.000997376 -0.000974676 -0.003261810 -0.000842044 0.003481549 0.001023343 0.003681035 0.001717230 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.329682824167 -688.329696842867 -0.000014018700 -688.329696697423 0.000000145443 -688.329697094550 -0.000000397127 -688.329697096600 -0.000000002050 -688.329697097118 -0.000000000518 -688.329697097183 -0.000000000065 -688.329697097 7 6.859629331869e+02 -2.848111720839e+03 8.634734080902e+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) PT14085.900S Sat Oct 1 06:50:00 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 -0.762188 0.424340 0.337821 0.384572 0.384947 0.380800 -0.776122 0.351412 -0.743984 0.407233 0.416149 0.346741 -0.755614 0.367336 -0.797755 0.410073 -0.723057 0.362167 -0.760688 0.337662 0.414183 -0.738002 0.354478 0.385299 -0.730244 0.413393 0.309047 -0.00000 -19.13156 -19.13143 -19.13082 -19.12814 -19.12231 -19.11623 -19.11373 -19.11026 -19.10989 -1.03120 -1.02135 -1.01995 -1.01328 -1.01060 -1.00275 -0.99891 -0.99518 -0.98608 -0.55109 -0.54090 -0.53958 -0.53220 -0.53047 -0.52460 -0.52138 -0.51973 -0.51873 -0.43899 -0.42862 -0.41688 -0.41105 -0.40365 -0.39158 -0.38926 -0.38450 -0.36893 -0.33381 -0.33044 -0.32669 -0.32633 -0.32128 -0.31869 -0.31723 -0.31339 -0.30957 0.00419 0.04063 0.04383 0.05833 0.07091 0.08552 0.09409 0.10183 0.10486 0.11757 0.12434 0.12931 0.13893 0.14590 0.15168 0.15593 0.15945 0.16776 0.17335 0.17587 0.19456 0.19838 0.20053 0.20603 0.21710 0.22194 0.22778 0.23230 0.23559 0.23948 0.25043 0.25586 0.25979 0.26459 0.27015 0.27332 0.27509 0.27746 0.28414 0.28798 0.29217 0.29657 0.30020 0.31080 0.33385 0.34317 0.39463 0.42596 0.44652 0.46137 0.46717 0.47298 0.48472 0.50926 0.51798 0.52209 0.53383 0.55146 0.55774 0.57089 0.57533 0.57797 0.59002 0.60658 0.61114 0.61501 0.63200 0.64050 0.64963 0.66863 0.67773 0.68161 0.93238 0.95215 0.95730 0.96535 0.97391 0.97687 0.99593 1.00829 1.01378 1.02107 1.02887 1.03669 1.04262 1.05410 1.05861 1.06825 1.07745 1.08048 1.08404 1.10289 1.10537 1.11267 1.12040 1.13602 1.13783 1.14759 1.17223 1.21699 1.23175 1.24588 1.26340 1.27565 1.27756 1.29925 1.30652 1.31747 1.33115 1.33862 1.34846 1.36950 1.38113 1.38392 1.39810 1.41124 1.43679 1.44581 1.45816 1.46262 1.47303 1.49701 1.49860 1.53125 1.54057 1.56839 1.58881 1.60310 1.60652 1.61285 1.62879 1.63519 1.66011 1.68800 1.69973 1.71143 1.72398 1.75481 1.77097 1.80132 1.80641 1.81911 1.82551 1.86363 2.02069 2.03777 2.04179 2.04843 2.05353 2.19550 2.24769 2.26291 2.29200 2.30122 2.31730 2.33885 2.34876 2.37220 2.38768 2.40608 2.44340 2.47346 2.53246 2.55876 2.56484 2.58325 2.60908 2.67986 2.69020 2.70131 2.70732 2.72208 2.74455 2.76102 2.78559 2.78840 2.79830 2.82254 2.83230 2.85131 3.06360 3.07181 3.08229 3.08900 3.09459 3.09945 3.11265 3.11616 3.12444 3.12970 3.14543 3.14852 3.15594 3.16113 3.17100 3.17253 3.20376 3.21600 3.29034 3.30591 3.31106 3.31714 3.33422 3.33963 3.35200 3.37012 3.39119 3.67862 3.69466 3.70280 3.71459 3.72563 3.72985 3.73907 3.74894 3.78481 3.90203 3.91034 3.91574 3.92619 3.93282 3.94313 3.94532 3.95308 3.95565 5.00653 5.01091 5.02971 5.03554 5.03628 5.04172 5.05619 5.06817 5.09355 5.34393 5.38032 5.40466 5.43875 5.44323 5.46644 5.47259 5.49943 5.52808 5.64910 5.65640 5.65960 5.67138 5.68150 5.70313 5.72076 5.75784 5.77233 49.88078 49.91097 49.91732 49.92204 49.92605 49.92916 49.93522 49.94610 49.97443 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 -0.742476 0.415019 0.335744 0.390498 0.378098 0.384456 -0.780662 0.366756 -0.740481 0.396512 0.408080 0.352070 -0.758274 0.372932 -0.792986 0.397872 -0.741550 0.368095 -0.759222 0.345763 0.407133 -0.736160 0.365586 0.379100 -0.738996 0.411768 0.315326 -0.00000 -6.91202782e-01 -4.00317526e+00 2.45945421e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7569 -10.1751 0.6251 10.3445 -61.8869 -48.9265 -69.0072 -0.7238 -5.4775 20.0187 -1.9467 11.0137 -9.0670 -0.7238 -5.4775 20.0187 -28.7445 -74.9819 5.2212 -5.5293 -69.0612 -19.1753 3.6042 -10.4786 18.6101 -8.8491 -1129.7139 -730.5385 -766.0354 68.6108 -125.4725 -41.5124 105.8127 7.0210 155.3669 -345.4889 -309.0127 -193.7255 30.0958 12.0419 -10.8834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3296971 3.099E-9 6.75E-6 -9.7159591,11.5811733,-1.8652141,-3.6143363,9.9593178,-8.2116807 C01 [X(H18O9)] -0.0421985 1.5327999 -3.7699345 -0.000005397 0.000023667 0.000008165 -0.000001572 -0.000009090 -0.000005295 -0.000002659 -0.000006902 -0.000010800 0.000000916 -0.000000068 -0.000004349 -0.000001728 0.000002748 0.000001972 -0.000002387 0.000000470 -0.000003447 0.000003446 0.000003952 0.000005918 0.000006360 -0.000009193 -0.000008208 0.000010536 -0.000001058 0.000014367 -0.000002495 0.000000669 0.000003086 0.000009660 0.000003120 -0.000001026 -0.000010644 -0.000007641 -0.000000676 0.000006049 0.000006929 0.000009188 -0.000001517 -0.000015253 -0.000002707 0.000000132 0.000003273 0.000009797 0.000000324 -0.000006625 -0.000001334 0.000008359 -0.000000998 0.000002093 -0.000013072 0.000012682 -0.000006772 0.000008764 0.000003637 -0.000003323 0.000001053 -0.000001791 0.000001074 -0.000006350 -0.000005228 -0.000006930 0.000001077 -0.000005455 0.000009487 -0.000008365 0.000002104 0.000000340 -0.000001402 0.000016171 -0.000001489 -0.000001382 -0.000005202 -0.000005786 0.000000498 -0.000003394 -0.000006547 0.000001794 -0.000001525 0.000003203 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:1.2341,1.6042,-1.2997;1.3636,.6289,-1.4262;1.6543,2.0293,-2.0579;-1.7687,.9456,.5633;-1.8522,-1.1883,.9098;1.3548,-1.4472,-.6722;.6906,.3528,2.5275;.905,-.4867,2.0741;-1.5054,1.4361,-1.2068;-.5442,1.6326,-1.2894;1.2464,1.0301,2.0865;-1.9684,2.188,-1.5965;-1.6888,-2.076,.5207;-1.666,-1.9001,-.4403;-1.877,.5578,1.4541;-.976,.564,1.8463;1.3556,-1.0901,-1.5843;.432,-1.21,-1.8838;.9968,-2.0105,1.0372;1.3563,-2.8458,1.3601;.0304,-2.1612,.8937;-1.3997,-1.1614,-2.1302;-1.8712,-1.3682,-2.9461;-1.5706,-.2129,-1.9405;2.2246,2.2634,1.1857;1.8981,2.0905,.2747;1.9106,3.1501,1.4019; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF240 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:1.2341,1.6042,-1.2997;1.3636,.6289,-1.4262;1.6543,2.0293,-2.0579;-1.7687,.9456,.5633;-1.8522,-1.1883,.9098;1.3548,-1.4472,-.6722;.6906,.3528,2.5275;.905,-.4867,2.0741;-1.5054,1.4361,-1.2068;-.5442,1.6326,-1.2894;1.2464,1.0301,2.0865;-1.9684,2.188,-1.5965;-1.6888,-2.076,.5207;-1.666,-1.9001,-.4403;-1.877,.5578,1.4541;-.976,.564,1.8463;1.3556,-1.0901,-1.5843;.432,-1.21,-1.8838;.9968,-2.0105,1.0372;1.3563,-2.8458,1.3601;.0304,-2.1612,.8937;-1.3997,-1.1614,-2.1302;-1.8712,-1.3682,-2.9461;-1.5706,-.2129,-1.9405;2.2246,2.2634,1.1857;1.8981,2.0905,.2747;1.9106,3.1501,1.4019; Optimization 9Agua-solo CONF240 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/CONF240/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 5 6 6 7 7 7 8 9 9 9 11 13 13 14 15 17 18 19 19 22 22 25 25 2 3 10 26 17 9 15 13 15 17 19 8 11 16 19 10 12 24 25 14 21 22 16 18 22 20 21 23 24 26 27 0.9919 0.9655 1.7786 1.7765 1.7263 1.8556 0.9776 0.9829 1.8291 0.9795 1.8351 0.9779 0.9809 1.8128 1.8454 0.9846 0.9651 1.8061 1.8137 0.9773 1.7613 1.8634 0.9827 0.9783 1.8489 0.965 0.9885 0.9648 0.9823 0.9831 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 10 8 8 11 4 4 4 10 10 12 5 5 14 13 4 4 5 2 2 6 17 6 6 6 8 8 20 14 14 14 18 18 23 11 11 26 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 14 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 10 26 10 26 26 11 16 16 10 12 24 12 24 24 14 21 21 22 5 16 16 6 18 18 22 8 20 21 20 21 21 18 23 24 23 24 24 26 27 27 106.0234 98.4486 109.4709 115.6412 114.3753 111.3573 105.0764 97.3132 105.7528 105.7438 121.5376 98.1087 106.201 100.5612 122.0001 103.3345 97.016 101.1992 165.1255 96.0823 105.0446 96.4462 106.1253 98.8814 103.8652 166.6271 106.2399 120.3135 95.8733 123.0409 99.1354 106.3082 90.5937 127.7451 100.5369 126.244 99.9027 106.5719 99.2917 109.7541 105.1347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 9 13 17 7 1 7 7 13 9 1 1 9 13 17 7 1 7 7 13 9 1 2 4 5 6 8 10 11 16 21 24 26 2 4 5 6 8 10 11 16 21 24 26 17 15 15 19 19 9 25 15 19 22 25 17 15 15 19 19 9 25 15 19 22 25 4 6 1 4 1 7 4 1 1 2 4 4 6 1 4 1 7 4 1 1 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.2971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.4076 169.2662 169.5022 175.0481 171.576 177.2561 180.7162 168.2362 166.9716 175.6389 177.6198 184.9064 181.5159 174.9276 190.2682 190.4762 181.6627 172.7419 176.8876 167.9617 174.8554 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2 2 2 3 3 3 26 26 26 3 3 10 10 26 26 2 2 3 3 10 10 8 8 11 11 11 11 11 16 16 16 8 8 16 16 10 10 12 12 24 24 4 4 4 10 10 10 12 12 12 14 14 21 21 5 5 5 14 14 14 2 2 2 18 18 18 5 21 13 13 13 2 6 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 13 13 14 14 14 17 17 18 18 18 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 19 19 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 14 14 22 22 22 18 18 22 22 22 4 12 24 4 12 24 4 12 24 6 18 6 18 6 18 11 27 11 27 11 27 4 5 4 5 6 20 21 6 20 21 26 27 26 27 5 16 5 16 5 16 14 18 23 14 18 23 14 18 23 4 16 4 16 6 8 20 6 8 20 8 20 21 8 20 21 22 22 18 23 24 22 22 14 23 24 82.1376 -145.4043 -17.0269 -166.8412 -34.3831 93.9943 -30.6264 101.8317 -129.7909 152.1669 -101.5237 -89.0105 17.2989 25.3215 131.6308 -53.6372 -166.3272 -172.4895 74.8205 52.8428 -59.8472 -82.1755 14.6912 25.3135 122.1802 -28.727 118.6574 -126.3568 77.6825 -134.933 -19.9472 55.5762 165.0324 -45.8956 63.5607 -98.8576 -1.9706 138.5918 -124.5212 3.7091 100.5961 0.3652 -90.2966 137.0226 106.8375 16.1756 -116.5051 -136.1813 133.1569 0.4761 -5.9002 -111.3058 95.8414 -9.5642 -97.049 9.351 138.6652 7.1249 113.5249 -117.1609 -0.5941 -149.248 99.5007 -101.6578 109.6883 -1.563 37.4917 -62.581 61.4578 -159.4516 -38.7292 -45.699 63.4555 -63.206 156.7399 37.5982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00027 0.00060 0.00074 0.00099 0.00120 0.00160 0.00196 0.00202 0.00248 0.00296 0.00331 0.00346 0.00385 0.00461 0.00501 0.00541 0.00553 0.00582 0.00598 0.00677 0.00723 0.00771 0.00808 0.00927 0.00954 0.00969 0.01007 0.01033 0.01079 0.01109 0.01176 0.01178 0.01227 0.01246 0.01277 0.01289 0.01374 0.01412 0.01470 0.01511 0.01542 0.01635 0.01669 0.01769 0.01833 0.01905 0.02015 0.03604 0.03798 0.03926 0.04170 0.04359 0.05156 0.05315 0.05707 0.06270 0.32331 0.34290 0.36503 0.41403 0.41547 0.42923 0.43991 0.44517 0.45016 0.45414 0.46013 0.46768 0.47711 0.52546 0.52731 0.52746 0.52770 0.52815 Angle between quadratic step and forces= 59.88 degrees. 1 2 0.00070887 0.00000063 0.00000067 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1.87444 1.82444 3.36098 3.35716 3.26229 3.50653 1.84732 1.85739 3.45658 1.85103 3.46776 1.84802 1.85357 3.42564 3.48731 1.86057 1.82379 3.41300 3.42732 1.84676 3.32835 3.52124 1.85711 1.84875 3.49384 1.82357 1.86806 1.82323 1.85626 1.85784 1.82382 1.85046 1.71825 1.91063 2.01832 1.99622 1.94355 1.83393 1.69844 1.84574 1.84558 2.12123 1.71232 1.85356 1.75512 2.12930 1.80353 1.69325 1.76626 2.88198 1.67695 1.83337 1.68330 1.85224 1.72581 1.81279 2.90819 1.85424 2.09987 1.67330 2.14747 1.73024 1.85543 1.58116 2.22957 1.75470 2.20337 1.74363 1.86003 1.73297 1.91557 1.83495 3.00715 3.02653 2.95425 2.95837 3.05517 2.99457 3.09370 3.15409 2.93628 2.91420 3.06548 3.10005 3.22722 3.16805 3.05306 3.32081 3.32444 3.17061 3.01492 3.08727 2.93149 3.05180 1.43357 -2.53778 -0.29718 -2.91193 -0.60010 1.64051 -0.53453 1.77730 -2.26528 2.65581 -1.77192 -1.55353 0.30192 0.44194 2.29739 -0.93615 -2.90296 -3.01051 1.30586 0.92228 -1.04453 -1.43423 0.25641 0.44180 2.13245 -0.50138 2.07096 -2.20534 1.35582 -2.35503 -0.34814 0.96999 2.88036 -0.80103 1.10934 -1.72539 -0.03439 2.41888 -2.17331 0.06474 1.75573 0.00637 -1.57597 2.39150 1.86467 0.28232 -2.03340 -2.37681 2.32403 0.00831 -0.10298 -1.94265 1.67275 -0.16693 -1.69382 0.16321 2.42016 0.12435 1.98138 -2.04484 -0.01037 -2.60487 1.73661 -1.77426 1.91442 -0.02728 0.65435 -1.09224 1.07264 -2.78296 -0.67595 -0.79760 1.10751 -1.10315 2.73563 0.65621 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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00007 -0.00016 -0.00014 -0.00047 0.00001 0.00001 0.00003 -0.00001 0.00013 0.00004 0.00003 0.00028 -0.00044 -0.00001 0.00000 -0.00109 -0.00033 -0.00001 -0.00024 0.00049 -0.00001 0.00004 -0.00033 0.00000 0.00003 0.00001 0.00010 0.00001 0.00000 -0.00011 -0.00044 -0.00114 0.00040 0.00121 -0.00032 -0.00001 -0.00014 0.00006 0.00110 0.00108 -0.00019 0.00013 0.00044 -0.00225 0.00005 0.00026 -0.00021 -0.00112 -0.00001 -0.00005 -0.00021 0.00081 -0.00017 -0.00004 0.00011 -0.00080 0.00113 0.00041 -0.00065 0.00009 0.00001 0.00081 0.00035 0.00023 -0.00053 -0.00101 -0.00004 0.00078 -0.00050 0.00003 0.00035 -0.00013 0.00026 0.00007 0.00019 -0.00048 -0.00000 -0.00009 0.00007 0.00072 -0.00013 -0.00023 -0.00016 0.00043 -0.00020 -0.00012 0.00037 -0.00015 0.00023 -0.00022 0.00031 -0.00020 -0.00067 0.00176 -0.00060 -0.00105 0.00138 -0.00099 0.00098 0.00341 0.00104 0.00039 0.00048 0.00058 0.00068 -0.00015 -0.00005 0.00058 0.00084 0.00083 0.00109 -0.00068 -0.00043 0.00007 0.00002 0.00002 -0.00003 0.00039 0.00024 0.00003 0.00045 0.00029 0.00009 0.00017 0.00041 0.00028 0.00052 -0.00083 -0.00106 -0.00286 -0.00308 -0.00026 -0.00048 0.00010 -0.00068 0.00065 0.00129 0.00050 0.00183 0.00078 -0.00000 0.00132 -0.00016 -0.00010 -0.00033 -0.00027 0.00113 0.00036 -0.00043 0.00119 0.00043 -0.00036 -0.00032 0.00041 -0.00019 -0.00028 0.00046 -0.00015 -0.00024 -0.00047 -0.00017 0.00028 0.00069 -0.00347 -0.00268 0.00258 0.00159 0.00291 0.00004 0.00001 0.00007 -0.00016 -0.00014 -0.00047 0.00001 0.00001 0.00003 -0.00001 0.00013 0.00004 0.00003 0.00028 -0.00044 -0.00001 0.00000 -0.00109 -0.00033 -0.00001 -0.00024 0.00049 -0.00001 0.00004 -0.00033 0.00000 0.00003 0.00001 0.00010 0.00001 0.00000 -0.00011 -0.00044 -0.00114 0.00040 0.00120 -0.00032 -0.00001 -0.00014 0.00006 0.00110 0.00108 -0.00019 0.00013 0.00044 -0.00225 0.00005 0.00026 -0.00021 -0.00112 -0.00001 -0.00005 -0.00021 0.00081 -0.00017 -0.00004 0.00011 -0.00080 0.00113 0.00040 -0.00065 0.00009 0.00001 0.00080 0.00035 0.00023 -0.00053 -0.00101 -0.00004 0.00078 -0.00050 0.00003 0.00036 -0.00013 0.00026 0.00007 0.00019 -0.00048 -0.00000 -0.00009 0.00007 0.00072 -0.00013 -0.00023 -0.00016 0.00043 -0.00020 -0.00012 0.00037 -0.00015 0.00023 -0.00022 0.00031 -0.00020 -0.00067 0.00176 -0.00060 -0.00105 0.00138 -0.00099 0.00098 0.00341 0.00104 0.00039 0.00048 0.00058 0.00068 -0.00015 -0.00005 0.00058 0.00084 0.00083 0.00109 -0.00068 -0.00043 0.00007 0.00002 0.00002 -0.00003 0.00039 0.00024 0.00003 0.00045 0.00029 0.00009 0.00017 0.00041 0.00028 0.00052 -0.00083 -0.00106 -0.00286 -0.00309 -0.00026 -0.00048 0.00010 -0.00068 0.00065 0.00129 0.00050 0.00183 0.00078 -0.00000 0.00132 -0.00016 -0.00010 -0.00033 -0.00027 0.00113 0.00036 -0.00043 0.00119 0.00043 -0.00036 -0.00032 0.00041 -0.00019 -0.00028 0.00046 -0.00015 -0.00024 -0.00047 -0.00017 0.00028 0.00069 -0.00347 -0.00268 0.00258 0.00159 0.00291 1.87448 1.82445 3.36105 3.35700 3.26216 3.50606 1.84733 1.85740 3.45661 1.85102 3.46789 1.84806 1.85360 3.42592 3.48688 1.86056 1.82380 3.41190 3.42699 1.84675 3.32811 3.52173 1.85710 1.84880 3.49351 1.82357 1.86809 1.82324 1.85636 1.85784 1.82382 1.85035 1.71781 1.90949 2.01872 1.99743 1.94323 1.83391 1.69830 1.84579 1.84667 2.12231 1.71213 1.85368 1.75556 2.12705 1.80357 1.69351 1.76605 2.88086 1.67694 1.83332 1.68309 1.85304 1.72564 1.81275 2.90830 1.85344 2.10100 1.67371 2.14682 1.73033 1.85544 1.58196 2.22992 1.75493 2.20284 1.74262 1.85999 1.73375 1.91507 1.83498 3.00751 3.02641 2.95451 2.95844 3.05536 2.99408 3.09370 3.15400 2.93635 2.91492 3.06535 3.09982 3.22707 3.16848 3.05286 3.32068 3.32481 3.17046 3.01515 3.08705 2.93179 3.05160 1.43291 -2.53602 -0.29778 -2.91298 -0.59872 1.63952 -0.53355 1.78070 -2.26424 2.65620 -1.77144 -1.55294 0.30260 0.44179 2.29734 -0.93557 -2.90212 -3.00968 1.30696 0.92160 -1.04496 -1.43417 0.25643 0.44182 2.13242 -0.50099 2.07120 -2.20531 1.35627 -2.35473 -0.34806 0.97016 2.88077 -0.80075 1.10986 -1.72622 -0.03545 2.41603 -2.17639 0.06448 1.75525 0.00648 -1.57665 2.39214 1.86595 0.28282 -2.03157 -2.37603 2.32402 0.00963 -0.10314 -1.94275 1.67242 -0.16720 -1.69270 0.16357 2.41974 0.12555 1.98181 -2.04520 -0.01069 -2.60446 1.73643 -1.77454 1.91488 -0.02743 0.65411 -1.09271 1.07247 -2.78268 -0.67526 -0.80107 1.10482 -1.10057 2.73722 0.65912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.003142 0.000709 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.920169e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.3616163858 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) -0.0258943569 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.991909 0.000000 0.965450 1.563539 0.000000 3.594641 3.724149 4.445465 0.000000 4.712229 4.370364 5.608534 2.163404 0.000000 3.117611 2.208843 3.754480 4.124087 3.585326 0.000000 4.063149 4.020059 4.976462 3.202760 3.384954 3.730883 0.000000 3.982824 3.702283 4.895405 3.388580 3.074071 2.943987 0.977931 0.000000 2.746252 2.988439 3.325707 1.855574 3.389339 4.096388 4.465552 4.502396 0.000000 1.778555 2.159985 2.362511 2.324645 3.808495 3.670469 4.210895 4.231407 0.984573 0.000000 3.434551 3.537445 4.282574 3.379003 3.988344 3.709356 0.980868 1.554815 4.310761 3.868559 0.000000 3.268764 3.682588 3.655443 2.499602 4.206393 5.011229 5.238828 5.374309 0.965109 1.559185 5.023867 0.000000 5.039931 4.519260 5.888883 3.022889 0.982888 3.328935 3.948139 3.415618 3.918250 4.282525 4.551312 4.768821 0.000000 4.629182 4.067701 5.392727 3.019224 1.537589 3.063348 4.408788 3.863940 3.426917 3.802543 4.842809 4.259155 0.977263 0.000000 4.284593 4.336198 5.193254 0.977561 1.829144 4.357312 2.790531 3.035639 2.826635 3.233971 3.221566 3.460015 2.800625 3.110445 0.000000 3.982976 4.023287 4.930354 1.555677 2.171444 3.977465 1.812771 2.166520 3.219063 3.340842 2.283352 3.933824 3.038832 3.431687 0.982738 0.000000 2.712028 1.726330 3.169289 4.303214 4.064517 0.979525 4.408115 3.735122 3.835377 3.333078 4.240531 4.668520 3.830341 3.330919 4.732638 4.465591 0.000000 2.983981 2.111593 3.466616 3.934236 3.608687 1.541383 4.687155 4.051194 3.348757 3.063756 4.630848 4.170220 3.321110 2.638523 4.427076 4.363885 0.978319 0.000000 4.310854 3.628950 5.131448 4.075650 2.968027 1.835058 2.810706 1.845408 4.814132 4.589103 3.226239 5.775433 2.735609 3.047271 3.876742 3.342811 2.801446 3.080952 0.000000 5.185737 4.453879 5.961361 4.977437 3.639329 2.467026 3.469434 2.505726 5.754410 5.539644 3.944902 6.718148 3.251144 3.642843 4.695522 4.159598 3.428106 3.748780 0.964992 0.000000 4.520876 3.865762 5.376753 3.605273 2.119224 2.171612 3.070068 2.227555 4.439799 4.414654 3.617401 5.395513 1.761287 2.173885 3.368307 3.057234 3.007343 2.963295 0.988536 1.563378 0.000000 3.908358 3.366986 4.417388 3.439538 3.073562 3.129631 5.325074 4.841765 2.758841 3.040606 5.439175 3.438999 2.819061 1.863361 4.003844 4.355331 2.809780 1.848862 4.061570 4.755489 3.491247 0.000000 4.603133 4.094210 4.976123 4.204783 3.860149 3.947669 6.283761 5.804045 3.320169 3.675655 6.387355 3.804923 3.543037 2.569828 4.803304 5.244250 3.513452 2.541341 4.950240 5.580658 4.357704 0.964812 0.000000 3.402733 3.095528 3.929540 2.765953 3.025726 3.419064 5.039491 4.724470 1.806080 2.209785 5.069215 2.457790 3.089137 2.259744 3.494504 3.911168 3.075554 2.237822 4.323158 5.137412 3.793706 0.982292 1.560890 0.000000 2.755564 3.199217 3.301642 4.250939 5.348888 4.239961 2.793553 3.177068 4.507943 3.767033 1.813660 5.032639 5.881080 5.925856 4.450226 3.683505 4.435586 4.969921 4.449248 5.185374 4.947407 5.988346 6.858323 5.505349 0.000000 1.776534 2.305366 2.346039 3.852166 5.021750 3.702287 3.090737 3.296347 3.769168 2.936108 2.198109 4.296535 5.503199 5.398008 4.241633 3.613909 3.723736 4.207314 4.267493 5.083112 4.684859 5.218564 6.045123 4.716357 0.983125 0.000000 3.185274 3.827951 3.645746 4.370357 5.763838 5.074019 3.252692 3.832648 4.627278 3.946105 2.324660 4.996209 6.406502 6.456769 4.590043 3.900983 5.215784 5.656156 5.253500 6.021539 5.657085 6.482459 7.322695 5.882134 0.965124 1.547081 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:1.2269,-2.019,.4669;.6238,-1.6175,1.1444;1.4317,-2.9071,.7853;-.2614,.0577,-2.0618;-1.5374,1.4825,-1.0509;-.3895,.1186,2.0599;1.7578,1.9133,-.4074;1.1521,1.9617,.3588;-.5564,-1.715,-1.5994;.136,-1.9367,-.9355;2.3491,1.1541,-.2177;-.5325,-2.4194,-2.2588;-2.1779,1.6134,-.3169;-2.4716,.7048,-.1094;-.1886,1.023,-2.1978;.5516,1.3073,-1.6173;-.5587,-.8432,2.1356;-1.3457,-.9878,1.5727;-.2273,1.883,1.5821;-.3991,2.5799,2.227;-.9926,1.8891,.9564;-2.5695,-1.1311,.1943;-3.3559,-1.6901,.1854;-1.9819,-1.4628,-.5196;3.3619,-.3096,.1308;2.6464,-.9742,.2445;3.8316,-.579,-.6681; 0.7936458 0.6520955 0.5784255 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= 2.74D-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 -688.329697097185 -688.329697097 1 6.859629253660e+02 -2.848111727137e+03 8.634734222096e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.91D+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= 1.22D+00 1.37D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.13D-02 1.53D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.20D-05 6.60D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.16D-08 2.15D-05. 46 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.84D-11 6.18D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.21D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 454 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.496 0.685 98.960 -0.774 1.867 97.256 93.529 0.796 92.448 -1.096 2.389 90.210 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4396S Sat Oct 1 06:59:12 2022 -19.13156 -19.13143 -19.13082 -19.12814 -19.12231 -19.11623 -19.11373 -19.11026 -19.10989 -1.03120 -1.02135 -1.01995 -1.01328 -1.01060 -1.00275 -0.99891 -0.99518 -0.98608 -0.55109 -0.54090 -0.53958 -0.53220 -0.53047 -0.52460 -0.52138 -0.51973 -0.51873 -0.43899 -0.42862 -0.41688 -0.41105 -0.40365 -0.39158 -0.38926 -0.38450 -0.36893 -0.33381 -0.33044 -0.32669 -0.32633 -0.32128 -0.31869 -0.31723 -0.31339 -0.30957 0.00419 0.04063 0.04383 0.05833 0.07091 0.08552 0.09409 0.10183 0.10486 0.11757 0.12434 0.12931 0.13893 0.14590 0.15168 0.15593 0.15945 0.16776 0.17335 0.17587 0.19456 0.19838 0.20053 0.20603 0.21710 0.22194 0.22778 0.23230 0.23559 0.23948 0.25043 0.25586 0.25979 0.26459 0.27015 0.27332 0.27509 0.27746 0.28414 0.28798 0.29217 0.29657 0.30020 0.31080 0.33385 0.34317 0.39463 0.42596 0.44652 0.46137 0.46717 0.47298 0.48472 0.50926 0.51798 0.52209 0.53383 0.55146 0.55774 0.57089 0.57533 0.57797 0.59002 0.60658 0.61114 0.61501 0.63200 0.64050 0.64963 0.66863 0.67773 0.68161 0.93238 0.95215 0.95730 0.96535 0.97391 0.97687 0.99593 1.00830 1.01378 1.02107 1.02887 1.03669 1.04262 1.05410 1.05861 1.06825 1.07745 1.08048 1.08404 1.10289 1.10537 1.11267 1.12040 1.13602 1.13783 1.14759 1.17223 1.21699 1.23175 1.24588 1.26340 1.27565 1.27756 1.29925 1.30652 1.31747 1.33115 1.33862 1.34846 1.36950 1.38113 1.38392 1.39810 1.41124 1.43679 1.44581 1.45816 1.46262 1.47303 1.49701 1.49860 1.53125 1.54057 1.56839 1.58881 1.60310 1.60652 1.61285 1.62879 1.63519 1.66011 1.68800 1.69973 1.71143 1.72398 1.75481 1.77097 1.80132 1.80641 1.81911 1.82551 1.86363 2.02069 2.03777 2.04179 2.04843 2.05353 2.19550 2.24769 2.26291 2.29200 2.30122 2.31730 2.33885 2.34876 2.37220 2.38768 2.40608 2.44340 2.47346 2.53246 2.55876 2.56484 2.58325 2.60908 2.67986 2.69020 2.70131 2.70732 2.72208 2.74455 2.76102 2.78559 2.78840 2.79830 2.82254 2.83230 2.85131 3.06360 3.07181 3.08229 3.08900 3.09459 3.09945 3.11265 3.11616 3.12444 3.12970 3.14543 3.14852 3.15594 3.16113 3.17100 3.17253 3.20376 3.21600 3.29034 3.30591 3.31106 3.31714 3.33422 3.33963 3.35200 3.37012 3.39119 3.67862 3.69466 3.70280 3.71459 3.72563 3.72985 3.73907 3.74894 3.78481 3.90203 3.91034 3.91574 3.92619 3.93282 3.94313 3.94532 3.95308 3.95565 5.00653 5.01091 5.02971 5.03554 5.03628 5.04172 5.05619 5.06817 5.09355 5.34393 5.38032 5.40466 5.43875 5.44323 5.46644 5.47259 5.49943 5.52808 5.64910 5.65640 5.65960 5.67138 5.68150 5.70313 5.72076 5.75784 5.77233 49.88078 49.91097 49.91732 49.92204 49.92605 49.92916 49.93522 49.94610 49.97443 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 -0.742476 0.415019 0.335744 0.390498 0.378097 0.384456 -0.780662 0.366756 -0.740481 0.396512 0.408079 0.352070 -0.758273 0.372932 -0.792986 0.397872 -0.741550 0.368095 -0.759222 0.345763 0.407133 -0.736160 0.365586 0.379100 -0.738996 0.411768 0.315326 -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 0.008286 -0.005827 0.008100 -0.007244 -0.004616 0.011001 -0.006326 0.008527 -0.011902 -0.00000 -6.91202933e-01 -4.00317474e+00 2.45945441e-01 1.01495897e+02 6.85396873e-01 9.89602709e+01 -7.74357463e-01 1.86738684e+00 9.72562987e+01 -7.0443 0.0002 0.0006 0.0010 2.7320 12.2365 34.3173 51.1031 59.8486 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 34.1176 51.0919 59.8385 64.9735 66.3822 68.2855 77.2197 103.4193 164.3959 174.3460 179.6592 184.7995 193.4232 195.0333 204.8595 208.0254 213.0371 229.4043 235.0863 237.5735 240.7527 254.7241 259.4399 264.9708 274.3126 325.4664 408.7417 423.9943 437.0580 459.4580 494.8597 525.8766 536.2076 570.8726 572.5289 596.8603 614.3399 641.1685 661.0114 678.2424 683.1601 719.4263 734.1155 749.3587 763.6473 811.9528 896.8426 909.2063 1596.6703 1603.1757 1606.5085 1611.8450 1620.9249 1634.3471 1647.0956 1652.1575 1667.0452 3239.2442 3306.6698 3386.0299 3402.5823 3431.1901 3455.0487 3457.3265 3488.4434 3508.5248 3541.5381 3554.6085 3561.3392 3574.3684 3824.4978 3831.6926 3831.9928 3833.4759 3836.0596 5.5986 6.1875 6.0027 6.8894 6.8318 6.4652 7.1840 7.7442 2.2765 3.6723 3.4176 4.1766 4.9016 4.1152 4.6650 4.3082 4.4221 4.8672 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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:1.2341,1.6042,-1.2997;1.3636,.6289,-1.4262;1.6543,2.0293,-2.0579;-1.7687,.9456,.5633;-1.8522,-1.1883,.9098;1.3548,-1.4472,-.6722;.6906,.3528,2.5275;.905,-.4867,2.0741;-1.5054,1.4361,-1.2068;-.5442,1.6326,-1.2894;1.2464,1.0301,2.0865;-1.9684,2.188,-1.5965;-1.6888,-2.076,.5207;-1.666,-1.9001,-.4403;-1.877,.5578,1.4541;-.976,.564,1.8463;1.3556,-1.0901,-1.5843;.432,-1.21,-1.8838;.9968,-2.0105,1.0372;1.3563,-2.8458,1.3601;.0304,-2.1612,.8937;-1.3997,-1.1614,-2.1302;-1.8712,-1.3682,-2.9461;-1.5706,-.2129,-1.9405;2.2246,2.2634,1.1857;1.8981,2.0905,.2747;1.9106,3.1501,1.4019; 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:1.2341,1.6042,-1.2997;1.3636,.6289,-1.4262;1.6543,2.0293,-2.0579;-1.7687,.9456,.5633;-1.8522,-1.1883,.9098;1.3548,-1.4472,-.6722;.6906,.3528,2.5275;.905,-.4867,2.0741;-1.5054,1.4361,-1.2068;-.5442,1.6326,-1.2894;1.2464,1.0301,2.0865;-1.9684,2.188,-1.5965;-1.6888,-2.076,.5207;-1.666,-1.9001,-.4403;-1.877,.5578,1.4541;-.976,.564,1.8463;1.3556,-1.0901,-1.5843;.432,-1.21,-1.8838;.9968,-2.0105,1.0372;1.3563,-2.8458,1.3601;.0304,-2.1612,.8937;-1.3997,-1.1614,-2.1302;-1.8712,-1.3682,-2.9461;-1.5706,-.2129,-1.9405;2.2246,2.2634,1.1857;1.8981,2.0905,.2747;1.9106,3.1501,1.4019; 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 CONF240 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 45 610.3616163858 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) -0.0258943569 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.991909 0.000000 0.965450 1.563539 0.000000 3.594641 3.724149 4.445465 0.000000 4.712229 4.370364 5.608534 2.163404 0.000000 3.117611 2.208843 3.754480 4.124087 3.585326 0.000000 4.063149 4.020059 4.976462 3.202760 3.384954 3.730883 0.000000 3.982824 3.702283 4.895405 3.388580 3.074071 2.943987 0.977931 0.000000 2.746252 2.988439 3.325707 1.855574 3.389339 4.096388 4.465552 4.502396 0.000000 1.778555 2.159985 2.362511 2.324645 3.808495 3.670469 4.210895 4.231407 0.984573 0.000000 3.434551 3.537445 4.282574 3.379003 3.988344 3.709356 0.980868 1.554815 4.310761 3.868559 0.000000 3.268764 3.682588 3.655443 2.499602 4.206393 5.011229 5.238828 5.374309 0.965109 1.559185 5.023867 0.000000 5.039931 4.519260 5.888883 3.022889 0.982888 3.328935 3.948139 3.415618 3.918250 4.282525 4.551312 4.768821 0.000000 4.629182 4.067701 5.392727 3.019224 1.537589 3.063348 4.408788 3.863940 3.426917 3.802543 4.842809 4.259155 0.977263 0.000000 4.284593 4.336198 5.193254 0.977561 1.829144 4.357312 2.790531 3.035639 2.826635 3.233971 3.221566 3.460015 2.800625 3.110445 0.000000 3.982976 4.023287 4.930354 1.555677 2.171444 3.977465 1.812771 2.166520 3.219063 3.340842 2.283352 3.933824 3.038832 3.431687 0.982738 0.000000 2.712028 1.726330 3.169289 4.303214 4.064517 0.979525 4.408115 3.735122 3.835377 3.333078 4.240531 4.668520 3.830341 3.330919 4.732638 4.465591 0.000000 2.983981 2.111593 3.466616 3.934236 3.608687 1.541383 4.687155 4.051194 3.348757 3.063756 4.630848 4.170220 3.321110 2.638523 4.427076 4.363885 0.978319 0.000000 4.310854 3.628950 5.131448 4.075650 2.968027 1.835058 2.810706 1.845408 4.814132 4.589103 3.226239 5.775433 2.735609 3.047271 3.876742 3.342811 2.801446 3.080952 0.000000 5.185737 4.453879 5.961361 4.977437 3.639329 2.467026 3.469434 2.505726 5.754410 5.539644 3.944902 6.718148 3.251144 3.642843 4.695522 4.159598 3.428106 3.748780 0.964992 0.000000 4.520876 3.865762 5.376753 3.605273 2.119224 2.171612 3.070068 2.227555 4.439799 4.414654 3.617401 5.395513 1.761287 2.173885 3.368307 3.057234 3.007343 2.963295 0.988536 1.563378 0.000000 3.908358 3.366986 4.417388 3.439538 3.073562 3.129631 5.325074 4.841765 2.758841 3.040606 5.439175 3.438999 2.819061 1.863361 4.003844 4.355331 2.809780 1.848862 4.061570 4.755489 3.491247 0.000000 4.603133 4.094210 4.976123 4.204783 3.860149 3.947669 6.283761 5.804045 3.320169 3.675655 6.387355 3.804923 3.543037 2.569828 4.803304 5.244250 3.513452 2.541341 4.950240 5.580658 4.357704 0.964812 0.000000 3.402733 3.095528 3.929540 2.765953 3.025726 3.419064 5.039491 4.724470 1.806080 2.209785 5.069215 2.457790 3.089137 2.259744 3.494504 3.911168 3.075554 2.237822 4.323158 5.137412 3.793706 0.982292 1.560890 0.000000 2.755564 3.199217 3.301642 4.250939 5.348888 4.239961 2.793553 3.177068 4.507943 3.767033 1.813660 5.032639 5.881080 5.925856 4.450226 3.683505 4.435586 4.969921 4.449248 5.185374 4.947407 5.988346 6.858323 5.505349 0.000000 1.776534 2.305366 2.346039 3.852166 5.021750 3.702287 3.090737 3.296347 3.769168 2.936108 2.198109 4.296535 5.503199 5.398008 4.241633 3.613909 3.723736 4.207314 4.267493 5.083112 4.684859 5.218564 6.045123 4.716357 0.983125 0.000000 3.185274 3.827951 3.645746 4.370357 5.763838 5.074019 3.252692 3.832648 4.627278 3.946105 2.324660 4.996209 6.406502 6.456769 4.590043 3.900983 5.215784 5.656156 5.253500 6.021539 5.657085 6.482459 7.322695 5.882134 0.965124 1.547081 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:1.2269,-2.019,.4669;.6238,-1.6175,1.1444;1.4317,-2.9071,.7853;-.2614,.0577,-2.0618;-1.5374,1.4825,-1.0509;-.3895,.1186,2.0599;1.7578,1.9133,-.4074;1.1521,1.9617,.3588;-.5564,-1.715,-1.5994;.136,-1.9367,-.9355;2.3491,1.1541,-.2177;-.5325,-2.4194,-2.2588;-2.1779,1.6134,-.3169;-2.4716,.7048,-.1094;-.1886,1.023,-2.1978;.5516,1.3073,-1.6173;-.5587,-.8432,2.1356;-1.3457,-.9878,1.5727;-.2273,1.883,1.5821;-.3991,2.5799,2.227;-.9926,1.8891,.9564;-2.5695,-1.1311,.1943;-3.3559,-1.6901,.1854;-1.9819,-1.4628,-.5196;3.3619,-.3096,.1308;2.6464,-.9742,.2445;3.8316,-.579,-.6681; 0.7936458 0.6520955 0.5784255 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= 2.74D-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 -688.329697097183 -688.329697097 1 6.859629368386e+02 -2.848111730966e+03 8.634734145661e+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. PT78.100S Sat Oct 1 06:59:22 2022 -19.13156 -19.13143 -19.13082 -19.12814 -19.12231 -19.11623 -19.11373 -19.11026 -19.10989 -1.03120 -1.02135 -1.01995 -1.01328 -1.01060 -1.00275 -0.99891 -0.99518 -0.98608 -0.55109 -0.54090 -0.53958 -0.53220 -0.53047 -0.52460 -0.52138 -0.51973 -0.51873 -0.43899 -0.42862 -0.41688 -0.41105 -0.40365 -0.39158 -0.38926 -0.38450 -0.36893 -0.33381 -0.33044 -0.32669 -0.32633 -0.32128 -0.31869 -0.31723 -0.31339 -0.30957 0.00419 0.04063 0.04383 0.05833 0.07091 0.08552 0.09409 0.10183 0.10486 0.11757 0.12434 0.12931 0.13893 0.14590 0.15168 0.15593 0.15945 0.16776 0.17335 0.17587 0.19456 0.19838 0.20053 0.20603 0.21710 0.22194 0.22778 0.23230 0.23559 0.23948 0.25043 0.25586 0.25979 0.26459 0.27015 0.27332 0.27509 0.27746 0.28414 0.28798 0.29217 0.29657 0.30020 0.31080 0.33385 0.34317 0.39463 0.42596 0.44652 0.46137 0.46717 0.47298 0.48472 0.50926 0.51798 0.52209 0.53383 0.55146 0.55774 0.57089 0.57533 0.57797 0.59002 0.60658 0.61114 0.61501 0.63200 0.64050 0.64963 0.66863 0.67773 0.68161 0.93238 0.95215 0.95730 0.96535 0.97391 0.97687 0.99593 1.00829 1.01378 1.02107 1.02887 1.03669 1.04262 1.05410 1.05861 1.06825 1.07745 1.08048 1.08404 1.10289 1.10537 1.11267 1.12040 1.13602 1.13783 1.14759 1.17223 1.21699 1.23175 1.24588 1.26340 1.27565 1.27756 1.29925 1.30652 1.31747 1.33115 1.33862 1.34846 1.36950 1.38113 1.38392 1.39810 1.41124 1.43679 1.44581 1.45816 1.46262 1.47303 1.49701 1.49860 1.53125 1.54057 1.56839 1.58881 1.60310 1.60652 1.61285 1.62879 1.63519 1.66011 1.68800 1.69973 1.71143 1.72398 1.75481 1.77097 1.80132 1.80641 1.81911 1.82551 1.86363 2.02069 2.03777 2.04179 2.04843 2.05353 2.19550 2.24769 2.26291 2.29200 2.30122 2.31730 2.33885 2.34876 2.37220 2.38768 2.40608 2.44340 2.47346 2.53246 2.55876 2.56484 2.58325 2.60908 2.67986 2.69020 2.70131 2.70732 2.72208 2.74455 2.76102 2.78559 2.78840 2.79830 2.82254 2.83230 2.85131 3.06360 3.07181 3.08229 3.08900 3.09459 3.09945 3.11265 3.11616 3.12444 3.12970 3.14543 3.14852 3.15594 3.16113 3.17100 3.17253 3.20376 3.21600 3.29034 3.30591 3.31106 3.31714 3.33422 3.33963 3.35200 3.37012 3.39119 3.67862 3.69466 3.70280 3.71459 3.72563 3.72985 3.73907 3.74894 3.78481 3.90203 3.91034 3.91574 3.92619 3.93282 3.94313 3.94532 3.95308 3.95565 5.00653 5.01091 5.02971 5.03554 5.03628 5.04172 5.05619 5.06817 5.09355 5.34393 5.38032 5.40466 5.43875 5.44323 5.46644 5.47259 5.49943 5.52808 5.64910 5.65640 5.65960 5.67138 5.68150 5.70313 5.72076 5.75784 5.77233 49.88078 49.91097 49.91732 49.92204 49.92605 49.92916 49.93522 49.94610 49.97443 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 -0.742476 0.415019 0.335744 0.390498 0.378098 0.384456 -0.780662 0.366756 -0.740481 0.396512 0.408079 0.352070 -0.758274 0.372932 -0.792986 0.397872 -0.741550 0.368095 -0.759222 0.345763 0.407133 -0.736160 0.365586 0.379100 -0.738996 0.411768 0.315326 0.00000 -1.7569 -10.1751 0.6251 10.3445 -61.8869 -48.9265 -69.0072 -0.7238 -5.4775 20.0187 -1.9467 11.0137 -9.0670 -0.7238 -5.4775 20.0187 -28.7445 -74.9819 5.2212 -5.5293 -69.0612 -19.1753 3.6042 -10.4786 18.6101 -8.8491 -1129.7138 -730.5385 -766.0354 68.6108 -125.4725 -41.5124 105.8127 7.0210 155.3669 -345.4888 -309.0126 -193.7255 30.0958 12.0419 -10.8834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF240 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3296971 RMSD=2.663e-09 Dipole=-0.0421985,1.5328002,-3.7699346 Quadrupole=-9.7159597,11.5811735,-1.8652138,-3.6143376,9.9593183,-8.2116798 PG=C01 [X(H18O9)] 0 1.2341106958 1.6041988484 -1.2997259926 0 1.363564576 0.6289376794 -1.4261803212 0 1.654347483 2.0293237585 -2.0578581713 0 -1.7686798707 0.9455724137 0.5633098611 0 -1.8521876987 -1.188272682 0.909791256 0 1.354808637 -1.4472170271 -0.6721961955 0 0.6906237086 0.3528187138 2.5275251109 0 0.9050020943 -0.486703045 2.0741007792 0 -1.5054171104 1.4361366763 -1.2067732927 0 -0.5441883227 1.6325862782 -1.2894195925 0 1.2463572059 1.0301266236 2.0864861906 0 -1.9683872332 2.1879612576 -1.5964577294 0 -1.6887816792 -2.0759607684 0.520720341 0 -1.6659902815 -1.9001077998 -0.4403206262 0 -1.8770272945 0.5578255513 1.4541180517 0 -0.9759626367 0.5639604351 1.8463156246 0 1.3556367673 -1.090117182 -1.5843078108 0 0.432048554 -1.2099868434 -1.8838465727 0 0.9968321787 -2.0104883561 1.0371945811 0 1.3563392721 -2.8457655879 1.3601123754 0 0.0304387829 -2.1611910615 0.8937486023 0 -1.3996892945 -1.1614355239 -2.1301612513 0 -1.871202128 -1.3682198881 -2.9461138184 0 -1.5705565755 -0.2128881286 -1.9405294758 0 2.2246088191 2.2634219315 1.1857259848 0 1.898075259 2.0904673898 0.2746844611 0 1.910591513 3.1500658235 1.4018730167 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:1.2341,1.6042,-1.2997;1.3636,.6289,-1.4262;1.6543,2.0293,-2.0579;-1.7687,.9456,.5633;-1.8522,-1.1883,.9098;1.3548,-1.4472,-.6722;.6906,.3528,2.5275;.905,-.4867,2.0741;-1.5054,1.4361,-1.2068;-.5442,1.6326,-1.2894;1.2464,1.0301,2.0865;-1.9684,2.188,-1.5965;-1.6888,-2.076,.5207;-1.666,-1.9001,-.4403;-1.877,.5578,1.4541;-.976,.564,1.8463;1.3556,-1.0901,-1.5843;.432,-1.21,-1.8838;.9968,-2.0105,1.0372;1.3563,-2.8458,1.3601;.0304,-2.1612,.8937;-1.3997,-1.1614,-2.1302;-1.8712,-1.3682,-2.9461;-1.5706,-.2129,-1.9405;2.2246,2.2634,1.1857;1.8981,2.0905,.2747;1.9106,3.1501,1.4019; 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 CONF240 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 45 610.3616163858 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) -0.0258943569 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.991909 0.000000 0.965450 1.563539 0.000000 3.594641 3.724149 4.445465 0.000000 4.712229 4.370364 5.608534 2.163404 0.000000 3.117611 2.208843 3.754480 4.124087 3.585326 0.000000 4.063149 4.020059 4.976462 3.202760 3.384954 3.730883 0.000000 3.982824 3.702283 4.895405 3.388580 3.074071 2.943987 0.977931 0.000000 2.746252 2.988439 3.325707 1.855574 3.389339 4.096388 4.465552 4.502396 0.000000 1.778555 2.159985 2.362511 2.324645 3.808495 3.670469 4.210895 4.231407 0.984573 0.000000 3.434551 3.537445 4.282574 3.379003 3.988344 3.709356 0.980868 1.554815 4.310761 3.868559 0.000000 3.268764 3.682588 3.655443 2.499602 4.206393 5.011229 5.238828 5.374309 0.965109 1.559185 5.023867 0.000000 5.039931 4.519260 5.888883 3.022889 0.982888 3.328935 3.948139 3.415618 3.918250 4.282525 4.551312 4.768821 0.000000 4.629182 4.067701 5.392727 3.019224 1.537589 3.063348 4.408788 3.863940 3.426917 3.802543 4.842809 4.259155 0.977263 0.000000 4.284593 4.336198 5.193254 0.977561 1.829144 4.357312 2.790531 3.035639 2.826635 3.233971 3.221566 3.460015 2.800625 3.110445 0.000000 3.982976 4.023287 4.930354 1.555677 2.171444 3.977465 1.812771 2.166520 3.219063 3.340842 2.283352 3.933824 3.038832 3.431687 0.982738 0.000000 2.712028 1.726330 3.169289 4.303214 4.064517 0.979525 4.408115 3.735122 3.835377 3.333078 4.240531 4.668520 3.830341 3.330919 4.732638 4.465591 0.000000 2.983981 2.111593 3.466616 3.934236 3.608687 1.541383 4.687155 4.051194 3.348757 3.063756 4.630848 4.170220 3.321110 2.638523 4.427076 4.363885 0.978319 0.000000 4.310854 3.628950 5.131448 4.075650 2.968027 1.835058 2.810706 1.845408 4.814132 4.589103 3.226239 5.775433 2.735609 3.047271 3.876742 3.342811 2.801446 3.080952 0.000000 5.185737 4.453879 5.961361 4.977437 3.639329 2.467026 3.469434 2.505726 5.754410 5.539644 3.944902 6.718148 3.251144 3.642843 4.695522 4.159598 3.428106 3.748780 0.964992 0.000000 4.520876 3.865762 5.376753 3.605273 2.119224 2.171612 3.070068 2.227555 4.439799 4.414654 3.617401 5.395513 1.761287 2.173885 3.368307 3.057234 3.007343 2.963295 0.988536 1.563378 0.000000 3.908358 3.366986 4.417388 3.439538 3.073562 3.129631 5.325074 4.841765 2.758841 3.040606 5.439175 3.438999 2.819061 1.863361 4.003844 4.355331 2.809780 1.848862 4.061570 4.755489 3.491247 0.000000 4.603133 4.094210 4.976123 4.204783 3.860149 3.947669 6.283761 5.804045 3.320169 3.675655 6.387355 3.804923 3.543037 2.569828 4.803304 5.244250 3.513452 2.541341 4.950240 5.580658 4.357704 0.964812 0.000000 3.402733 3.095528 3.929540 2.765953 3.025726 3.419064 5.039491 4.724470 1.806080 2.209785 5.069215 2.457790 3.089137 2.259744 3.494504 3.911168 3.075554 2.237822 4.323158 5.137412 3.793706 0.982292 1.560890 0.000000 2.755564 3.199217 3.301642 4.250939 5.348888 4.239961 2.793553 3.177068 4.507943 3.767033 1.813660 5.032639 5.881080 5.925856 4.450226 3.683505 4.435586 4.969921 4.449248 5.185374 4.947407 5.988346 6.858323 5.505349 0.000000 1.776534 2.305366 2.346039 3.852166 5.021750 3.702287 3.090737 3.296347 3.769168 2.936108 2.198109 4.296535 5.503199 5.398008 4.241633 3.613909 3.723736 4.207314 4.267493 5.083112 4.684859 5.218564 6.045123 4.716357 0.983125 0.000000 3.185274 3.827951 3.645746 4.370357 5.763838 5.074019 3.252692 3.832648 4.627278 3.946105 2.324660 4.996209 6.406502 6.456769 4.590043 3.900983 5.215784 5.656156 5.253500 6.021539 5.657085 6.482459 7.322695 5.882134 0.965124 1.547081 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:1.2269,-2.019,.4669;.6238,-1.6175,1.1444;1.4317,-2.9071,.7853;-.2614,.0577,-2.0618;-1.5374,1.4825,-1.0509;-.3895,.1186,2.0599;1.7578,1.9133,-.4074;1.1521,1.9617,.3588;-.5564,-1.715,-1.5994;.136,-1.9367,-.9355;2.3491,1.1541,-.2177;-.5325,-2.4194,-2.2588;-2.1779,1.6134,-.3169;-2.4716,.7048,-.1094;-.1886,1.023,-2.1978;.5516,1.3073,-1.6173;-.5587,-.8432,2.1356;-1.3457,-.9878,1.5727;-.2273,1.883,1.5821;-.3991,2.5799,2.227;-.9926,1.8891,.9564;-2.5695,-1.1311,.1943;-3.3559,-1.6901,.1854;-1.9819,-1.4628,-.5196;3.3619,-.3096,.1308;2.6464,-.9742,.2445;3.8316,-.579,-.6681; 0.7936458 0.6520955 0.5784255 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= 2.74D-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 -688.329697097183 -688.329697097 1 6.859629368386e+02 -2.848111730966e+03 8.634734145661e+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 7.7144 160.72 0.0320 0.000 45 46 0.68995 -688.046199038 2 Singlet-A 7.8112 158.73 0.0328 0.000 43 46 -0.12927 44 46 0.67210 3 Singlet-A 7.8809 157.32 0.0225 0.000 42 46 0.38025 43 46 0.55553 44 46 0.13585 4 Singlet-A 7.9279 156.39 0.0166 0.000 42 46 0.56302 43 46 -0.38104 5 Singlet-A 7.9756 155.45 0.0529 0.000 40 46 0.13193 41 46 0.64687 41 47 -0.16099 6 Singlet-A 8.0691 153.65 0.0167 0.000 40 46 0.65918 41 46 -0.12996 7 Singlet-A 8.1326 152.45 0.0862 0.000 38 46 0.19282 39 46 0.64262 39 48 0.14089 8 Singlet-A 8.2066 151.08 0.2252 0.000 37 46 0.11615 38 46 0.62879 39 46 -0.19670 40 47 -0.10286 9 Singlet-A 8.2579 150.14 0.0899 0.000 37 46 0.66753 37 48 -0.10813 38 46 -0.10271 38 47 -0.10520 10 Singlet-A 8.8030 140.84 0.0050 0.000 41 47 0.12642 44 46 0.10166 44 47 0.23737 45 47 0.61576 11 Singlet-A 8.8635 139.88 0.0056 0.000 45 48 0.67828 12 Singlet-A 8.8917 139.44 0.0174 0.000 41 46 0.13094 41 47 0.27282 41 50 -0.10145 42 47 -0.13915 44 47 0.49972 45 47 -0.29707 13 Singlet-A 8.9516 138.50 0.0278 0.000 43 47 0.12215 43 48 0.11323 44 48 0.65599 14 Singlet-A 8.9699 138.22 0.0093 0.000 41 46 0.14544 41 47 0.47828 41 50 -0.12858 42 47 -0.10959 43 47 -0.21345 43 48 -0.10942 44 47 -0.33275 44 48 0.11294 15 Singlet-A 8.9900 137.91 0.0344 0.000 36 46 -0.10798 39 48 0.23322 41 47 0.18651 42 48 0.14715 43 47 0.28661 43 48 0.44809 44 47 -0.14179 44 48 -0.10342 16 Singlet-A 9.0120 137.58 0.0056 0.000 38 46 -0.10356 39 48 -0.13812 40 47 -0.13909 41 47 0.15956 42 47 0.47093 42 48 -0.11070 43 47 0.31156 43 48 -0.21639 17 Singlet-A 9.0401 137.15 0.0145 0.000 39 48 -0.13314 42 47 -0.36363 42 48 -0.21602 43 47 0.44196 44 47 -0.11244 18 Singlet-A 9.0666 136.75 0.0248 0.000 39 48 0.23013 42 48 0.43957 43 47 0.17734 43 48 -0.39411 19 Singlet-A 9.1046 136.18 0.0061 0.000 39 46 0.11748 39 47 -0.19361 39 48 -0.38867 40 47 0.11407 40 48 -0.15814 41 48 0.18617 42 48 0.39122 43 48 0.13822 20 Singlet-A 9.1419 135.62 0.0318 0.000 36 46 -0.12764 38 47 -0.16223 39 48 0.14058 40 47 0.39469 40 48 -0.15743 42 47 0.18198 42 48 -0.19020 45 49 -0.31729 PT3749.100S Sat Oct 1 07:07:12 2022 -19.13156 -19.13143 -19.13082 -19.12814 -19.12231 -19.11623 -19.11373 -19.11026 -19.10989 -1.03120 -1.02135 -1.01995 -1.01328 -1.01060 -1.00275 -0.99891 -0.99518 -0.98608 -0.55109 -0.54090 -0.53958 -0.53220 -0.53047 -0.52460 -0.52138 -0.51973 -0.51873 -0.43899 -0.42862 -0.41688 -0.41105 -0.40365 -0.39158 -0.38926 -0.38450 -0.36893 -0.33381 -0.33044 -0.32669 -0.32633 -0.32128 -0.31869 -0.31723 -0.31339 -0.30957 0.00419 0.04063 0.04383 0.05833 0.07091 0.08552 0.09409 0.10183 0.10486 0.11757 0.12434 0.12931 0.13893 0.14590 0.15168 0.15593 0.15945 0.16776 0.17335 0.17587 0.19456 0.19838 0.20053 0.20603 0.21710 0.22194 0.22778 0.23230 0.23559 0.23948 0.25043 0.25586 0.25979 0.26459 0.27015 0.27332 0.27509 0.27746 0.28414 0.28798 0.29217 0.29657 0.30020 0.31080 0.33385 0.34317 0.39463 0.42596 0.44652 0.46137 0.46717 0.47298 0.48472 0.50926 0.51798 0.52209 0.53383 0.55146 0.55774 0.57089 0.57533 0.57797 0.59002 0.60658 0.61114 0.61501 0.63200 0.64050 0.64963 0.66863 0.67773 0.68161 0.93238 0.95215 0.95730 0.96535 0.97391 0.97687 0.99593 1.00829 1.01378 1.02107 1.02887 1.03669 1.04262 1.05410 1.05861 1.06825 1.07745 1.08048 1.08404 1.10289 1.10537 1.11267 1.12040 1.13602 1.13783 1.14759 1.17223 1.21699 1.23175 1.24588 1.26340 1.27565 1.27756 1.29925 1.30652 1.31747 1.33115 1.33862 1.34846 1.36950 1.38113 1.38392 1.39810 1.41124 1.43679 1.44581 1.45816 1.46262 1.47303 1.49701 1.49860 1.53125 1.54057 1.56839 1.58881 1.60310 1.60652 1.61285 1.62879 1.63519 1.66011 1.68800 1.69973 1.71143 1.72398 1.75481 1.77097 1.80132 1.80641 1.81911 1.82551 1.86363 2.02069 2.03777 2.04179 2.04843 2.05353 2.19550 2.24769 2.26291 2.29200 2.30122 2.31730 2.33885 2.34876 2.37220 2.38768 2.40608 2.44340 2.47346 2.53246 2.55876 2.56484 2.58325 2.60908 2.67986 2.69020 2.70131 2.70732 2.72208 2.74455 2.76102 2.78559 2.78840 2.79830 2.82254 2.83230 2.85131 3.06360 3.07181 3.08229 3.08900 3.09459 3.09945 3.11265 3.11616 3.12444 3.12970 3.14543 3.14852 3.15594 3.16113 3.17100 3.17253 3.20376 3.21600 3.29034 3.30591 3.31106 3.31714 3.33422 3.33963 3.35200 3.37012 3.39119 3.67862 3.69466 3.70280 3.71459 3.72563 3.72985 3.73907 3.74894 3.78481 3.90203 3.91034 3.91574 3.92619 3.93282 3.94313 3.94532 3.95308 3.95565 5.00653 5.01091 5.02971 5.03554 5.03628 5.04172 5.05619 5.06817 5.09355 5.34393 5.38032 5.40466 5.43875 5.44323 5.46644 5.47259 5.49943 5.52808 5.64910 5.65640 5.65960 5.67138 5.68150 5.70313 5.72076 5.75784 5.77233 49.88078 49.91097 49.91732 49.92204 49.92605 49.92916 49.93522 49.94610 49.97443 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 -0.742476 0.415019 0.335744 0.390498 0.378098 0.384456 -0.780662 0.366756 -0.740481 0.396512 0.408079 0.352070 -0.758274 0.372932 -0.792986 0.397872 -0.741550 0.368095 -0.759222 0.345763 0.407133 -0.736160 0.365586 0.379100 -0.738996 0.411768 0.315326 0.00000 -1.7569 -10.1751 0.6251 10.3445 -61.8869 -48.9265 -69.0072 -0.7238 -5.4775 20.0187 -1.9467 11.0137 -9.0670 -0.7238 -5.4775 20.0187 -28.7445 -74.9819 5.2212 -5.5293 -69.0612 -19.1753 3.6042 -10.4786 18.6101 -8.8491 -1129.7138 -730.5385 -766.0354 68.6108 -125.4725 -41.5124 105.8127 7.0210 155.3669 -345.4888 -309.0126 -193.7255 30.0958 12.0419 -10.8834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF240 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3296971 RMSD=2.663e-09 PG=C01 [X(H18O9)] 0 1.2341106958 1.6041988484 -1.2997259926 0 1.363564576 0.6289376794 -1.4261803212 0 1.654347483 2.0293237585 -2.0578581713 0 -1.7686798707 0.9455724137 0.5633098611 0 -1.8521876987 -1.188272682 0.909791256 0 1.354808637 -1.4472170271 -0.6721961955 0 0.6906237086 0.3528187138 2.5275251109 0 0.9050020943 -0.486703045 2.0741007792 0 -1.5054171104 1.4361366763 -1.2067732927 0 -0.5441883227 1.6325862782 -1.2894195925 0 1.2463572059 1.0301266236 2.0864861906 0 -1.9683872332 2.1879612576 -1.5964577294 0 -1.6887816792 -2.0759607684 0.520720341 0 -1.6659902815 -1.9001077998 -0.4403206262 0 -1.8770272945 0.5578255513 1.4541180517 0 -0.9759626367 0.5639604351 1.8463156246 0 1.3556367673 -1.090117182 -1.5843078108 0 0.432048554 -1.2099868434 -1.8838465727 0 0.9968321787 -2.0104883561 1.0371945811 0 1.3563392721 -2.8457655879 1.3601123754 0 0.0304387829 -2.1611910615 0.8937486023 0 -1.3996892945 -1.1614355239 -2.1301612513 0 -1.871202128 -1.3682198881 -2.9461138184 0 -1.5705565755 -0.2128881286 -1.9405294758 0 2.2246088191 2.2634219315 1.1857259848 0 1.898075259 2.0904673898 0.2746844611 0 1.910591513 3.1500658235 1.4018730167 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:1.2341,1.6042,-1.2997;1.3636,.6289,-1.4262;1.6543,2.0293,-2.0579;-1.7687,.9456,.5633;-1.8522,-1.1883,.9098;1.3548,-1.4472,-.6722;.6906,.3528,2.5275;.905,-.4867,2.0741;-1.5054,1.4361,-1.2068;-.5442,1.6326,-1.2894;1.2464,1.0301,2.0865;-1.9684,2.188,-1.5965;-1.6888,-2.076,.5207;-1.666,-1.9001,-.4403;-1.877,.5578,1.4541;-.976,.564,1.8463;1.3556,-1.0901,-1.5843;.432,-1.21,-1.8838;.9968,-2.0105,1.0372;1.3563,-2.8458,1.3601;.0304,-2.1612,.8937;-1.3997,-1.1614,-2.1302;-1.8712,-1.3682,-2.9461;-1.5706,-.2129,-1.9405;2.2246,2.2634,1.1857;1.8981,2.0905,.2747;1.9106,3.1501,1.4019; 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 CONF240 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 45 610.3616163858 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) -0.0258943569 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.991909 0.000000 0.965450 1.563539 0.000000 3.594641 3.724149 4.445465 0.000000 4.712229 4.370364 5.608534 2.163404 0.000000 3.117611 2.208843 3.754480 4.124087 3.585326 0.000000 4.063149 4.020059 4.976462 3.202760 3.384954 3.730883 0.000000 3.982824 3.702283 4.895405 3.388580 3.074071 2.943987 0.977931 0.000000 2.746252 2.988439 3.325707 1.855574 3.389339 4.096388 4.465552 4.502396 0.000000 1.778555 2.159985 2.362511 2.324645 3.808495 3.670469 4.210895 4.231407 0.984573 0.000000 3.434551 3.537445 4.282574 3.379003 3.988344 3.709356 0.980868 1.554815 4.310761 3.868559 0.000000 3.268764 3.682588 3.655443 2.499602 4.206393 5.011229 5.238828 5.374309 0.965109 1.559185 5.023867 0.000000 5.039931 4.519260 5.888883 3.022889 0.982888 3.328935 3.948139 3.415618 3.918250 4.282525 4.551312 4.768821 0.000000 4.629182 4.067701 5.392727 3.019224 1.537589 3.063348 4.408788 3.863940 3.426917 3.802543 4.842809 4.259155 0.977263 0.000000 4.284593 4.336198 5.193254 0.977561 1.829144 4.357312 2.790531 3.035639 2.826635 3.233971 3.221566 3.460015 2.800625 3.110445 0.000000 3.982976 4.023287 4.930354 1.555677 2.171444 3.977465 1.812771 2.166520 3.219063 3.340842 2.283352 3.933824 3.038832 3.431687 0.982738 0.000000 2.712028 1.726330 3.169289 4.303214 4.064517 0.979525 4.408115 3.735122 3.835377 3.333078 4.240531 4.668520 3.830341 3.330919 4.732638 4.465591 0.000000 2.983981 2.111593 3.466616 3.934236 3.608687 1.541383 4.687155 4.051194 3.348757 3.063756 4.630848 4.170220 3.321110 2.638523 4.427076 4.363885 0.978319 0.000000 4.310854 3.628950 5.131448 4.075650 2.968027 1.835058 2.810706 1.845408 4.814132 4.589103 3.226239 5.775433 2.735609 3.047271 3.876742 3.342811 2.801446 3.080952 0.000000 5.185737 4.453879 5.961361 4.977437 3.639329 2.467026 3.469434 2.505726 5.754410 5.539644 3.944902 6.718148 3.251144 3.642843 4.695522 4.159598 3.428106 3.748780 0.964992 0.000000 4.520876 3.865762 5.376753 3.605273 2.119224 2.171612 3.070068 2.227555 4.439799 4.414654 3.617401 5.395513 1.761287 2.173885 3.368307 3.057234 3.007343 2.963295 0.988536 1.563378 0.000000 3.908358 3.366986 4.417388 3.439538 3.073562 3.129631 5.325074 4.841765 2.758841 3.040606 5.439175 3.438999 2.819061 1.863361 4.003844 4.355331 2.809780 1.848862 4.061570 4.755489 3.491247 0.000000 4.603133 4.094210 4.976123 4.204783 3.860149 3.947669 6.283761 5.804045 3.320169 3.675655 6.387355 3.804923 3.543037 2.569828 4.803304 5.244250 3.513452 2.541341 4.950240 5.580658 4.357704 0.964812 0.000000 3.402733 3.095528 3.929540 2.765953 3.025726 3.419064 5.039491 4.724470 1.806080 2.209785 5.069215 2.457790 3.089137 2.259744 3.494504 3.911168 3.075554 2.237822 4.323158 5.137412 3.793706 0.982292 1.560890 0.000000 2.755564 3.199217 3.301642 4.250939 5.348888 4.239961 2.793553 3.177068 4.507943 3.767033 1.813660 5.032639 5.881080 5.925856 4.450226 3.683505 4.435586 4.969921 4.449248 5.185374 4.947407 5.988346 6.858323 5.505349 0.000000 1.776534 2.305366 2.346039 3.852166 5.021750 3.702287 3.090737 3.296347 3.769168 2.936108 2.198109 4.296535 5.503199 5.398008 4.241633 3.613909 3.723736 4.207314 4.267493 5.083112 4.684859 5.218564 6.045123 4.716357 0.983125 0.000000 3.185274 3.827951 3.645746 4.370357 5.763838 5.074019 3.252692 3.832648 4.627278 3.946105 2.324660 4.996209 6.406502 6.456769 4.590043 3.900983 5.215784 5.656156 5.253500 6.021539 5.657085 6.482459 7.322695 5.882134 0.965124 1.547081 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:1.2269,-2.019,.4669;.6238,-1.6175,1.1444;1.4317,-2.9071,.7853;-.2614,.0577,-2.0618;-1.5374,1.4825,-1.0509;-.3895,.1186,2.0599;1.7578,1.9133,-.4074;1.1521,1.9617,.3588;-.5564,-1.715,-1.5994;.136,-1.9367,-.9355;2.3491,1.1541,-.2177;-.5325,-2.4194,-2.2588;-2.1779,1.6134,-.3169;-2.4716,.7048,-.1094;-.1886,1.023,-2.1978;.5516,1.3073,-1.6173;-.5587,-.8432,2.1356;-1.3457,-.9878,1.5727;-.2273,1.883,1.5821;-.3991,2.5799,2.227;-.9926,1.8891,.9564;-2.5695,-1.1311,.1943;-3.3559,-1.6901,.1854;-1.9819,-1.4628,-.5196;3.3619,-.3096,.1308;2.6464,-.9742,.2445;3.8316,-.579,-.6681; 0.7936458 0.6520955 0.5784255 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= 1.49D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 561 561 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.336769206570 -688.353824487245 -0.017055280675 -688.353898922600 -0.000074435355 -688.353912511345 -0.000013588746 -688.353919679199 -0.000007167854 -688.353919738420 -0.000000059221 -688.353919744219 -0.000000005799 -688.353919744794 -0.000000000575 -688.353919745 8 6.859023406109e+02 -2.848304871856e+03 8.637029290363e+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. PT1146.500S Sat Oct 1 07:09:37 2022 -19.13133 -19.13106 -19.13058 -19.12773 -19.12217 -19.11616 -19.11354 -19.11013 -19.10975 -1.03030 -1.02038 -1.01903 -1.01235 -1.00957 -1.00165 -0.99783 -0.99413 -0.98493 -0.55010 -0.53983 -0.53848 -0.53117 -0.52942 -0.52354 -0.52034 -0.51859 -0.51763 -0.43903 -0.42871 -0.41701 -0.41111 -0.40383 -0.39184 -0.38934 -0.38469 -0.36919 -0.33401 -0.33067 -0.32688 -0.32652 -0.32156 -0.31885 -0.31742 -0.31363 -0.30979 0.00306 0.03912 0.04190 0.05684 0.06898 0.08389 0.09258 0.10035 0.10419 0.11659 0.12312 0.12849 0.13684 0.14386 0.15022 0.15430 0.15761 0.16609 0.17220 0.17421 0.19219 0.19581 0.19758 0.20252 0.21362 0.21773 0.22297 0.22987 0.23101 0.23498 0.24741 0.25343 0.25634 0.26162 0.26637 0.26825 0.27040 0.27505 0.28066 0.28336 0.28878 0.29187 0.29630 0.30424 0.31967 0.33406 0.37865 0.39257 0.42828 0.44299 0.45251 0.45508 0.46583 0.47108 0.49343 0.49533 0.50153 0.51042 0.51468 0.51736 0.52572 0.54119 0.54493 0.54558 0.55891 0.56096 0.56796 0.58086 0.58854 0.59216 0.59991 0.60867 0.62648 0.64812 0.65329 0.66569 0.67254 0.67834 0.68791 0.69128 0.70344 0.71265 0.72653 0.73748 0.75940 0.77278 0.78764 0.80236 0.82097 0.82731 0.83872 0.84403 0.85281 0.85529 0.86475 0.87374 0.87638 0.88220 0.88910 0.89312 0.89942 0.89985 0.91058 0.91854 0.92724 0.93396 0.93743 0.95461 0.95647 0.96671 0.97496 0.97549 0.98546 0.99716 1.00442 1.00920 1.01753 1.02712 1.03202 1.03773 1.04334 1.05069 1.05773 1.07027 1.08750 1.08854 1.09383 1.09582 1.10112 1.10922 1.11763 1.12541 1.14842 1.14919 1.16026 1.17180 1.18208 1.19612 1.21184 1.22017 1.22971 1.23640 1.23790 1.26142 1.26600 1.27642 1.28611 1.30502 1.31611 1.31937 1.32596 1.33887 1.35247 1.35847 1.37714 1.38940 1.40136 1.41956 1.42780 1.43773 1.44541 1.46570 1.48196 1.49385 1.51104 1.51253 1.52251 1.53571 1.53900 1.56163 1.56475 1.56885 1.58006 1.58493 1.61175 1.61946 1.65264 1.66856 1.68312 1.71484 1.72575 1.75277 1.75672 1.77467 1.77767 1.83470 1.84509 1.88234 1.90384 1.96711 1.99439 2.01154 2.06024 2.07517 2.13057 2.16200 2.19270 2.19571 2.21136 2.22575 2.23675 2.25613 2.26434 2.29161 2.32752 2.33439 2.36226 2.67359 2.71940 2.73094 2.73708 2.74371 2.75852 2.77167 2.78064 2.79462 2.82363 2.84669 2.85957 2.87213 2.89878 2.93438 2.96318 2.99866 3.01832 3.07970 3.11354 3.12447 3.14505 3.16743 3.18380 3.19289 3.21157 3.22555 3.23091 3.23760 3.25335 3.26793 3.27692 3.31674 3.32161 3.32629 3.35515 3.36653 3.37559 3.38528 3.40450 3.41688 3.42189 3.43335 3.43739 3.44871 3.45507 3.45796 3.46991 3.48071 3.49338 3.50409 3.50529 3.52271 3.52647 3.53461 3.54275 3.55545 3.56098 3.58016 3.59492 3.60526 3.62478 3.64709 3.79616 3.80318 3.82780 3.84367 3.87431 3.91046 3.95252 3.97031 3.98308 4.02017 4.04043 4.05327 4.06604 4.08188 4.10210 4.11160 4.12991 4.14678 4.15236 4.17444 4.19886 4.20680 4.21133 4.22481 4.23490 4.24732 4.27857 4.33038 4.33779 4.35529 4.37058 4.38889 4.39888 4.40494 4.42566 4.43614 4.63222 4.64031 4.64813 4.65229 4.66139 4.73068 4.75693 4.76744 4.78565 4.84003 4.84729 4.85603 4.87529 4.87673 4.89471 4.89558 4.90222 4.91993 5.02681 5.03050 5.03313 5.04400 5.04673 5.12365 5.13736 5.16978 5.18788 5.19223 5.20279 5.20755 5.22629 5.23699 5.24349 5.26088 5.26630 5.27843 5.28044 5.28449 5.30192 5.31260 5.31567 5.32991 5.34063 5.34883 5.36023 5.36713 5.37456 5.38081 5.38199 5.39420 5.40069 5.42274 5.43144 5.43950 5.44373 5.45609 5.46135 5.46784 5.47062 5.52346 5.54109 5.56757 5.57351 5.57630 5.58801 5.59102 5.59672 5.59904 5.60558 5.61248 5.62587 5.63384 5.64536 5.68177 5.69281 5.69695 5.71405 5.73709 5.74875 5.76591 5.77245 5.78468 5.80612 5.82466 5.88295 5.89390 5.91051 5.93096 5.94863 5.95660 6.93597 6.94161 6.95813 6.97261 6.97954 6.99427 6.99746 7.00540 7.01461 7.03034 7.03483 7.05792 7.06726 7.08210 7.10703 7.11501 7.13060 7.18980 14.36165 14.36706 14.37452 14.37773 14.38156 14.38446 14.39032 14.39429 14.39512 14.40099 14.40191 14.40519 14.41125 14.41669 14.43381 14.44390 14.44965 14.45948 14.46438 14.47413 14.47663 14.48789 14.49155 14.49952 14.50245 14.50643 14.52022 14.66980 14.67165 14.67703 14.68108 14.68572 14.69898 14.70385 14.70822 14.72222 15.04535 15.05571 15.06193 15.06850 15.06961 15.07898 15.08187 15.08442 15.08826 50.00655 50.01899 50.02288 50.03938 50.04720 50.07418 50.07704 50.08339 50.10942 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 -0.799497 0.505150 0.297039 0.419788 0.419652 0.421926 -0.855105 0.412956 -0.744091 0.455577 0.448144 0.310436 -0.823548 0.379359 -0.871597 0.442078 -0.834830 0.395675 -0.767680 0.303879 0.470088 -0.708273 0.324696 0.410872 -0.802986 0.496428 0.293863 -0.00000 -1.7154 -9.8178 0.6440 9.9873 -61.1210 -48.4904 -67.9537 -0.6482 -5.2138 19.3040 -1.9327 10.6980 -8.7653 -0.6482 -5.2138 19.3040 -27.9747 -72.0928 4.9677 -5.5009 -66.5147 -18.3039 3.4957 -9.9556 17.7859 -8.6819 -1117.1745 -726.6813 -753.9671 68.9042 -123.1310 -41.5075 102.0912 8.3748 150.1206 -342.0163 -307.7634 -190.9603 28.4737 11.5396 -10.0622 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF240 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3539197 RMSD=7.261e-09 Dipole=-0.0332025,1.4649635,-3.6458671 Quadrupole=-9.3479368,11.1003364,-1.7523995,-3.4989192,9.6204217,-7.9690852 PG=C01 [X(H18O9)] 0 1.2341106958 1.6041988484 -1.2997259926 0 1.363564576 0.6289376794 -1.4261803212 0 1.654347483 2.0293237585 -2.0578581713 0 -1.7686798707 0.9455724137 0.5633098611 0 -1.8521876987 -1.188272682 0.909791256 0 1.354808637 -1.4472170271 -0.6721961955 0 0.6906237086 0.3528187138 2.5275251109 0 0.9050020943 -0.486703045 2.0741007792 0 -1.5054171104 1.4361366763 -1.2067732927 0 -0.5441883227 1.6325862782 -1.2894195925 0 1.2463572059 1.0301266236 2.0864861906 0 -1.9683872332 2.1879612576 -1.5964577294 0 -1.6887816792 -2.0759607684 0.520720341 0 -1.6659902815 -1.9001077998 -0.4403206262 0 -1.8770272945 0.5578255513 1.4541180517 0 -0.9759626367 0.5639604351 1.8463156246 0 1.3556367673 -1.090117182 -1.5843078108 0 0.432048554 -1.2099868434 -1.8838465727 0 0.9968321787 -2.0104883561 1.0371945811 0 1.3563392721 -2.8457655879 1.3601123754 0 0.0304387829 -2.1611910615 0.8937486023 0 -1.3996892945 -1.1614355239 -2.1301612513 0 -1.871202128 -1.3682198881 -2.9461138184 0 -1.5705565755 -0.2128881286 -1.9405294758 0 2.2246088191 2.2634219315 1.1857259848 0 1.898075259 2.0904673898 0.2746844611 0 1.910591513 3.1500658235 1.4018730167