Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF87 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7535,.3158,2.3461;3.2793,1.0433,1.9994;1.8746,.7168,2.5386;-1.6484,1.4143,-.1006;-1.4031,-.6351,.5977;-.0633,3.3004,-.1062;1.1278,.8675,-1.7359;.3481,.445,-2.1429;1.7715,-.9715,.2041;2.2606,-1.7815,.0311;1.4675,.1912,-1.1169;2.2151,-.5418,.9755;-.9076,-1.404,.9464;.0262,-1.225,.7243;-2.3225,.7283,-.2587;-2.1052,.3959,-1.1463;-.0908,2.3671,.1253;.4092,1.8866,-.5829;-1.2097,-.4146,-2.6211;-1.5497,-.467,-3.5186;-1.2432,-1.3318,-2.2626;-1.3494,-2.8276,-1.3747;-1.2084,-2.4244,-.4891;-2.2893,-3.0329,-1.3973;.2317,1.2978,2.6344;.1507,1.7535,1.7718;-.2446,.4713,2.4996; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211501/Gau-18235.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211501/" 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 CONF87 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 5 6 7 7 7 8 9 9 9 9 13 13 15 16 17 17 19 19 21 22 22 25 25 2 3 12 25 15 17 13 15 17 8 11 18 19 10 11 12 14 14 23 16 19 18 26 20 21 22 23 24 26 27 0.9623 0.9851 1.7041 1.7452 0.9747 1.8398 0.9789 1.8541 0.9619 0.9757 0.9777 1.6983 1.8423 0.9619 1.7859 0.9881 1.8387 0.9765 1.7867 0.9724 1.9062 0.9911 1.7737 0.9613 0.9853 1.7427 0.9832 0.9624 0.9789 0.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 11 10 10 10 11 11 12 5 5 14 4 4 5 15 4 4 4 6 6 18 8 8 8 16 16 20 21 21 23 3 3 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 12 12 11 18 18 11 12 14 12 14 14 14 23 23 5 16 16 19 6 18 26 18 26 26 16 20 21 20 21 21 23 24 24 26 27 27 104.4892 105.2685 94.5947 104.0257 101.8239 97.6039 120.1124 106.1606 114.6732 111.7618 97.9035 105.3778 105.0211 94.4269 94.7589 95.72 103.5358 93.4057 163.0404 119.8098 95.0668 92.873 106.4946 123.719 115.2708 89.8874 124.5343 111.6348 125.4061 95.6419 106.0776 95.6378 103.3368 104.3967 100.6331 99.9149 103.6013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 15 13 7 7 1 9 7 19 13 17 1 15 13 7 7 1 9 7 19 13 17 3 4 5 8 11 12 14 18 21 23 26 3 4 5 8 11 12 14 18 21 23 26 25 17 15 19 9 9 13 17 22 22 25 25 17 15 19 9 9 13 17 22 22 25 7 8 2 4 4 6 4 1 1 7 2 7 8 2 4 4 6 4 1 1 7 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.7204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.8903 182.1504 172.632 167.8985 173.264 181.1474 178.6655 173.7899 170.1224 181.7147 175.2503 188.8835 173.2733 186.2808 180.3038 185.4767 175.8447 188.2461 172.8491 184.7158 188.077 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 2 3 3 3 2 2 12 12 8 8 8 18 18 18 8 8 8 11 11 11 11 11 11 18 18 18 10 10 11 11 12 12 14 14 23 23 5 5 14 14 5 5 5 16 16 16 4 5 15 15 15 4 4 6 6 18 18 8 8 16 16 20 20 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 9 9 9 9 9 9 25 25 25 25 9 9 9 9 9 9 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 13 13 13 15 15 15 15 22 22 22 22 17 17 17 17 17 17 16 16 19 19 19 25 25 25 25 25 25 22 22 22 22 22 22 10 11 14 10 11 14 26 27 26 27 10 12 14 10 12 14 4 6 26 4 6 26 16 20 21 16 20 21 5 23 5 23 5 23 4 16 4 16 21 24 21 24 6 18 26 6 18 26 19 19 8 20 21 3 27 3 27 3 27 23 24 23 24 23 24 102.5388 -32.8853 -135.4745 -151.9531 72.6228 -29.9664 45.6214 150.7348 -59.8278 45.2855 80.1387 -151.4471 -43.2129 -177.5621 -49.1478 59.0864 14.6541 -107.8415 108.0114 -90.7328 146.7717 2.6246 88.584 -137.1521 -6.4471 -10.6043 123.6596 -105.6353 -147.8791 -52.7049 -20.1496 75.0246 95.3899 -169.436 -35.7702 67.9941 -130.7356 -26.9713 34.4415 -69.07 -70.691 -174.2026 -175.1702 73.9663 -41.3686 91.6266 -19.2369 -134.5718 64.0458 -32.6745 -45.1843 -179.1422 66.5492 128.8562 26.9495 -102.4268 155.6665 33.0594 -68.8473 53.4096 158.8013 -36.4411 68.9507 -164.8166 -59.4248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 608.3808364991 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= 1.57D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 28 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00146 0.00197 0.00273 0.00349 0.00416 0.00465 0.00484 0.00665 0.00682 0.00755 0.00955 0.01168 0.01292 0.01414 0.01620 0.02067 0.02636 0.03082 0.03239 0.03481 0.03549 0.03833 0.04064 0.04312 0.04453 0.04523 0.04637 0.04894 0.05053 0.05137 0.05213 0.05307 0.05552 0.05706 0.05772 0.05878 0.05977 0.06008 0.06189 0.06409 0.06471 0.06564 0.06779 0.06867 0.07290 0.07522 0.07570 0.08093 0.08363 0.08472 0.08787 0.09520 0.10292 0.10719 0.12210 0.13591 0.43057 0.43782 0.46669 0.47546 0.48191 0.48708 0.48936 0.49453 0.49916 0.50568 0.51493 0.53130 0.54978 0.55028 0.55064 0.55122 0.55425 0.66255 -7.57110844e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.82398 1.86319 3.33574 3.36269 1.84583 3.51920 1.85667 3.46203 1.82299 1.84886 1.85120 3.30495 3.48523 1.82345 3.40889 1.86310 3.45612 1.85204 3.47653 1.84657 3.51062 1.86926 3.43083 1.82318 1.86070 3.38521 1.85640 1.82420 1.85238 1.83703 1.83607 1.92642 1.63321 1.82374 1.82263 1.75173 2.13844 1.86129 2.07902 1.97828 1.53927 1.83861 1.85131 1.61628 1.62436 1.67921 1.82193 1.62653 2.85375 2.19181 1.59946 1.53998 1.86207 2.22543 1.94527 1.47233 2.16266 1.93519 2.23616 1.74403 1.85949 1.67698 1.92227 1.83460 1.75723 1.75792 1.80709 3.01522 2.91945 3.19020 3.04858 2.99556 2.98779 3.18744 3.10376 2.94420 2.90613 3.14840 3.02029 3.34442 3.12406 3.21186 3.16451 3.28918 3.17949 3.32579 3.03245 3.19076 3.28565 1.78647 -0.69196 -2.28267 -2.64564 1.15912 -0.43160 0.75953 2.59647 -1.17053 0.66642 1.37524 -2.60004 -0.77053 -3.05291 -0.74501 1.08450 0.22270 -1.99725 1.73906 -1.64166 2.42158 -0.12530 1.60970 -2.36190 -0.09879 -0.19461 2.11698 -1.90309 -2.47677 -0.83588 -0.25480 1.38608 1.73472 -2.90759 -0.76906 1.06133 -2.40079 -0.57041 0.53116 -1.40113 -1.32012 3.03078 -3.10691 1.25894 -0.69109 1.55942 -0.35792 -2.30795 1.53020 -0.16714 -1.10530 2.91893 0.81909 2.37302 0.58178 -1.54715 2.94479 0.79343 -0.99782 0.92244 2.78899 -0.56132 1.30523 -2.91613 -1.04958 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00016 0.00031 -0.00001 0.00028 0.00002 -0.00007 0.00001 0.00002 -0.00001 0.00013 0.00002 0.00001 0.00031 0.00002 0.00007 -0.00000 -0.00005 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00004 -0.00008 0.00000 0.00005 -0.00008 -0.00012 0.00002 -0.00010 0.00013 0.00002 0.00007 0.00002 0.00004 0.00038 0.00010 -0.00001 -0.00009 0.00002 0.00072 -0.00008 -0.00017 -0.00003 -0.00027 -0.00008 -0.00006 -0.00018 -0.00013 0.00012 0.00025 0.00004 -0.00008 -0.00049 0.00005 -0.00006 0.00011 0.00001 -0.00001 -0.00018 0.00006 -0.00004 -0.00012 0.00004 -0.00008 0.00002 0.00006 -0.00010 -0.00002 -0.00012 -0.00001 0.00009 -0.00016 -0.00001 -0.00009 -0.00023 -0.00013 -0.00020 -0.00025 -0.00023 -0.00003 0.00003 -0.00006 -0.00005 0.00001 -0.00009 0.00004 0.00006 0.00004 0.00006 -0.00003 0.00007 0.00014 -0.00002 0.00008 0.00015 -0.00010 -0.00088 -0.00028 -0.00010 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0.00004 0.00012 0.00002 -0.00004 -0.00000 0.00004 0.00000 -0.00009 -0.00014 -0.00013 -0.00006 0.00007 0.00019 0.00034 0.00007 -0.00025 -0.00018 -0.00018 -0.00016 -0.00011 -0.00012 -0.00010 0.00037 0.00037 0.00022 0.00022 0.00026 0.00033 0.00027 0.00024 0.00031 0.00025 -0.00010 -0.00029 -0.00029 -0.00005 -0.00023 -0.00023 -0.00005 0.00006 -0.00006 -0.00002 0.00009 -0.00004 -0.00006 0.00006 -0.00006 0.00007 -0.00004 0.00009 0.00011 0.00020 0.00012 0.00020 -0.00022 -0.00020 -0.00020 -0.00019 0.00013 -0.00009 0.00001 0.00014 -0.00008 0.00002 -0.00021 -0.00036 0.00030 0.00021 0.00027 -0.00001 0.00001 0.00001 0.00003 -0.00008 -0.00006 0.00010 0.00014 0.00009 0.00013 -0.00006 -0.00002 0.00001 -0.00003 -0.00020 0.00040 -0.00003 0.00046 -0.00002 0.00024 0.00000 0.00001 -0.00001 -0.00003 0.00015 0.00000 0.00044 0.00003 0.00007 0.00001 0.00002 0.00003 -0.00042 0.00001 0.00008 0.00001 0.00003 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00018 -0.00007 -0.00002 0.00005 -0.00014 -0.00011 0.00004 -0.00009 0.00015 -0.00001 0.00003 0.00001 0.00016 0.00034 0.00025 0.00007 -0.00011 0.00000 0.00088 0.00002 -0.00034 0.00003 -0.00030 -0.00018 -0.00011 -0.00011 -0.00015 0.00019 0.00026 -0.00004 -0.00019 -0.00045 0.00008 0.00001 0.00004 0.00001 -0.00011 -0.00018 -0.00005 0.00013 -0.00006 0.00012 -0.00004 0.00015 0.00007 -0.00015 -0.00002 -0.00008 -0.00001 0.00001 -0.00030 -0.00013 -0.00015 -0.00016 0.00006 0.00014 -0.00019 -0.00049 -0.00020 -0.00015 -0.00023 -0.00016 -0.00011 -0.00019 0.00041 0.00042 0.00027 0.00028 0.00023 0.00039 0.00041 0.00023 0.00039 0.00041 -0.00020 -0.00117 -0.00056 -0.00015 -0.00111 -0.00051 -0.00004 0.00005 -0.00031 0.00004 0.00013 -0.00023 -0.00014 0.00011 -0.00035 -0.00010 -0.00019 0.00006 0.00038 0.00046 -0.00003 0.00004 -0.00025 0.00030 -0.00026 0.00029 0.00003 -0.00021 -0.00006 0.00011 -0.00013 0.00003 0.00060 0.00037 -0.00041 -0.00026 -0.00059 0.00017 0.00006 0.00089 0.00078 0.00022 0.00011 0.00037 0.00033 0.00039 0.00035 -0.00004 -0.00007 1.82398 1.86316 3.33554 3.36310 1.84580 3.51966 1.85665 3.46228 1.82299 1.84888 1.85119 3.30492 3.48538 1.82345 3.40933 1.86313 3.45619 1.85205 3.47655 1.84661 3.51020 1.86927 3.43091 1.82319 1.86073 3.38525 1.85639 1.82420 1.85239 1.83704 1.83609 1.92660 1.63314 1.82372 1.82268 1.75159 2.13832 1.86132 2.07893 1.97844 1.53926 1.83864 1.85132 1.61644 1.62470 1.67947 1.82200 1.62642 2.85376 2.19269 1.59948 1.53964 1.86210 2.22513 1.94509 1.47222 2.16255 1.93504 2.23635 1.74429 1.85945 1.67679 1.92182 1.83468 1.75724 1.75796 1.80710 3.01511 2.91927 3.19015 3.04871 2.99550 2.98791 3.18739 3.10391 2.94427 2.90598 3.14838 3.02021 3.34441 3.12407 3.21156 3.16437 3.28902 3.17933 3.32585 3.03260 3.19057 3.28516 1.78627 -0.69210 -2.28290 -2.64581 1.15901 -0.43179 0.75994 2.59690 -1.17026 0.66670 1.37547 -2.59965 -0.77012 -3.05269 -0.74462 1.08491 0.22250 -1.99841 1.73850 -1.64181 2.42047 -0.12581 1.60965 -2.36185 -0.09910 -0.19457 2.11711 -1.90332 -2.47691 -0.83578 -0.25515 1.38598 1.73452 -2.90753 -0.76867 1.06179 -2.40082 -0.57036 0.53090 -1.40083 -1.32038 3.03107 -3.10689 1.25872 -0.69115 1.55953 -0.35805 -2.30792 1.53080 -0.16677 -1.10571 2.91868 0.81850 2.37319 0.58183 -1.54626 2.94557 0.79365 -0.99771 0.92281 2.78932 -0.56093 1.30558 -2.91617 -1.04966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001767 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.785463e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 5 6 7 7 7 8 9 9 9 9 13 13 15 16 17 17 19 19 21 22 22 25 25 2 3 12 25 15 17 13 15 17 8 11 18 19 10 11 12 14 14 23 16 19 18 26 20 21 22 23 24 26 27 0.9652 0.986 1.7652 1.7795 0.9768 1.8623 0.9825 1.832 0.9647 0.9784 0.9796 1.7489 1.8443 0.9649 1.8039 0.9859 1.8289 0.9801 1.8397 0.9772 1.8577 0.9892 1.8155 0.9648 0.9846 1.7914 0.9824 0.9653 0.9802 0.9721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 11 10 10 10 11 11 12 5 5 14 4 4 5 15 4 4 4 6 6 18 8 8 8 16 16 20 21 21 23 3 3 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 12 12 11 18 18 11 12 14 12 14 14 14 23 23 5 16 16 19 6 18 26 18 26 26 16 20 21 20 21 21 23 24 24 26 27 27 105.199 110.3756 93.5759 104.4928 104.4289 100.3667 122.5233 106.6439 119.1189 113.3472 88.1935 105.3447 106.0722 92.6061 93.069 96.2119 104.3888 93.1935 163.508 125.5815 91.6423 88.2341 106.6887 127.5078 111.4558 84.3581 123.9114 110.8782 128.1224 99.9255 106.541 96.084 110.1381 105.1149 100.6821 100.7216 103.5385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 15 13 7 7 1 9 7 19 13 17 1 15 13 7 7 1 9 7 19 13 3 4 5 8 11 12 14 18 21 23 26 3 4 5 8 11 12 14 18 21 23 25 17 15 19 9 9 13 17 22 22 25 25 17 15 19 9 9 13 17 22 22 7 8 2 4 4 6 4 1 1 7 2 7 8 2 4 4 6 4 1 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.7594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.2723 182.785 174.6707 171.6332 171.1877 182.6268 177.8326 168.6903 166.509 180.39 173.0499 191.621 178.9957 184.0258 181.3129 188.456 182.1714 190.5538 173.7469 182.8168 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 2 2 2 3 3 3 2 2 12 12 8 8 8 18 18 18 8 8 8 11 11 11 11 11 11 18 18 18 10 10 11 11 12 12 14 14 23 23 5 5 14 14 5 5 5 16 16 16 4 5 15 15 15 4 4 6 6 18 18 8 8 16 16 20 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 19 19 9 9 9 9 9 9 25 25 25 25 9 9 9 9 9 9 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 13 13 13 15 15 15 15 22 22 22 22 17 17 17 17 17 17 16 16 19 19 19 25 25 25 25 25 25 22 22 22 22 22 10 11 14 10 11 14 26 27 26 27 10 12 14 10 12 14 4 6 26 4 6 26 16 20 21 16 20 21 5 23 5 23 5 23 4 16 4 16 21 24 21 24 6 18 26 6 18 26 19 19 8 20 21 3 27 3 27 3 27 23 24 23 24 23 102.3573 -39.6461 -130.7875 -151.5841 66.4124 -24.7289 43.5176 148.7671 -67.0662 38.1833 78.7953 -148.9714 -44.1484 -174.9191 -42.6859 62.1372 12.7598 -114.4337 99.641 -94.0602 138.7463 -7.1789 92.2288 -135.3269 -5.66 -11.1504 121.294 -109.0391 -141.9083 -47.8927 -14.5992 79.4164 99.3919 -166.5924 -44.0637 60.8095 -137.5552 -32.682 30.4331 -80.2788 -75.6372 173.6508 -178.013 72.1319 -39.5967 89.3479 -20.5071 -132.2357 87.6738 -9.5761 -63.3292 167.2425 46.9302 135.964 33.3333 -88.6453 168.724 45.46 -57.1707 52.852 159.7974 -32.1611 74.7844 -167.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0265379159 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7535,.3158,2.3461;3.2793,1.0433,1.9994;1.8746,.7168,2.5386;-1.6484,1.4143,-.1006;-1.4031,-.6351,.5977;-.0633,3.3004,-.1062;1.1278,.8674,-1.7359;.3481,.445,-2.1429;1.7715,-.9715,.2041;2.2606,-1.7815,.0311;1.4675,.1912,-1.1169;2.215,-.5418,.9755;-.9077,-1.404,.9464;.0262,-1.225,.7243;-2.3225,.7283,-.2587;-2.1052,.3959,-1.1463;-.0908,2.3671,.1253;.4092,1.8866,-.5829;-1.2097,-.4146,-2.6211;-1.5497,-.467,-3.5186;-1.2432,-1.3318,-2.2626;-1.3494,-2.8275,-1.3747;-1.2084,-2.4244,-.4891;-2.2893,-3.0329,-1.3973;.2317,1.2978,2.6344;.1507,1.7535,1.7718;-.2446,.4713,2.4996; 0.000000 0.962295 0.000000 0.985068 1.539710 0.000000 5.154606 5.369400 4.456847 0.000000 4.608570 5.167945 4.042073 2.178931 0.000000 4.780784 4.549848 4.174355 2.463729 4.216470 0.000000 4.428324 4.314240 4.341853 3.268025 3.756133 3.161242 0.000000 5.094489 5.109680 4.931568 3.015952 3.426954 3.531300 0.975695 0.000000 2.685044 3.091275 2.882820 4.180936 3.216568 4.659529 2.749473 3.088852 0.000000 3.162382 3.590452 3.560609 5.050798 3.880517 5.589666 3.379691 3.652578 0.961923 0.000000 3.696197 3.704089 3.715487 3.498240 3.444331 3.609948 0.977671 1.539544 1.785887 2.416279 0.000000 1.704096 2.166479 2.035495 4.462103 3.639058 4.595967 3.243402 3.766115 0.988120 1.559096 2.339716 0.000000 4.280285 4.962758 3.843651 3.096340 0.978890 4.894028 4.061595 3.813002 2.813500 3.319382 3.527498 3.239668 0.000000 3.527349 4.165790 3.237067 3.232769 1.551506 4.601831 3.412375 3.333684 1.838691 2.404729 2.733719 2.306677 0.976465 0.000000 5.720248 6.048072 5.043881 0.974650 1.854073 3.426773 3.755764 3.280606 4.456952 5.233386 3.922948 4.870924 2.828545 3.209138 0.000000 5.984190 6.269621 5.433264 1.529433 2.144146 3.699614 3.319938 2.648419 4.326917 5.018749 3.578723 4.903665 3.008811 3.266460 0.972406 0.000000 4.150915 4.077098 3.522845 1.839836 3.310379 0.961943 2.682853 3.005226 3.823655 4.769553 2.950577 3.808065 3.944903 3.643598 2.795270 3.091979 0.000000 4.067236 3.951860 3.641384 2.165520 3.322290 1.564965 1.698347 2.124958 3.262506 4.154476 2.068732 3.403942 3.860158 3.396747 2.984824 2.976920 0.991149 0.000000 6.396328 6.604959 6.116766 3.144786 3.232074 4.630279 2.809037 1.842324 4.144772 4.576607 3.129991 4.967906 3.714379 3.657307 2.850510 1.906246 4.065946 3.474260 0.000000 7.316127 7.486631 7.058141 3.902751 4.122346 5.295933 3.482490 2.515169 5.014371 5.370968 3.912191 5.863128 4.607215 4.589227 3.557121 2.584773 4.841321 4.242098 0.961258 0.000000 6.318887 6.652763 6.080196 3.518367 2.948211 5.243941 3.276513 2.388224 3.911902 4.211913 3.313646 4.803006 3.227249 3.247236 3.069923 2.230240 4.550996 3.988743 0.985337 1.555480 0.000000 6.368565 6.913265 6.186300 4.439109 2.949576 6.388615 4.463127 3.765784 3.959487 4.012821 4.136943 4.842857 2.758468 2.977648 3.851852 3.318754 5.551417 5.093437 2.719428 3.195131 1.742665 0.000000 5.589640 6.193379 5.342216 3.883297 2.102540 5.850729 4.224733 3.659401 3.386962 3.566280 3.794249 4.172474 1.786742 2.106044 3.351731 3.031556 4.958335 4.605505 2.929939 3.622977 2.083306 0.983180 0.000000 7.117347 7.691743 6.847586 4.676460 3.242609 6.836093 5.196495 4.428048 4.827435 4.930356 4.958562 5.667891 3.170980 3.623735 3.929914 3.442894 6.025897 5.669833 3.085251 3.410433 2.176417 0.962380 1.537312 0.000000 2.721523 3.123438 1.745178 3.320982 3.249175 3.407102 4.481889 4.854173 3.664219 4.513901 4.101716 3.173234 3.383346 3.170974 3.901094 4.535247 2.746487 3.275561 5.712240 6.644376 5.750692 5.965835 5.068056 6.431552 0.000000 3.028418 3.216276 2.152776 2.618784 3.081992 2.442438 3.747476 4.132289 3.536954 4.469662 3.538298 3.188088 3.430918 3.159809 3.360204 3.930372 1.773671 2.372600 5.084161 5.984224 5.266734 5.756484 4.941081 6.237525 0.978939 0.000000 3.006043 3.604919 2.133695 3.101774 2.486724 3.850512 4.469836 4.680216 3.378677 4.176696 4.011114 3.065796 2.523675 2.470338 3.462951 4.093925 3.042190 3.454318 5.285581 6.229196 5.189106 5.207064 4.271637 5.625500 0.963352 1.526406 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 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0.5700303 0.5129303 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.30D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 1.01252203e+00 4.32506836e-01 1.66385127e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000792757 -0.001657784 0.001464842 0.002799041 0.002242414 -0.000653180 -0.001565722 0.000962681 0.000612104 0.002256238 0.002627187 0.001075937 -0.001131987 0.001539916 -0.000048010 0.000140418 0.002840997 -0.000464585 0.001465536 0.002365234 -0.001649631 -0.002393568 -0.001382632 -0.001258791 -0.002140329 0.000828546 -0.000499480 0.001508993 -0.002779082 -0.000866881 0.000749294 -0.002340575 0.002060562 0.000583140 -0.000186412 0.000387748 -0.001252085 -0.001132823 0.001230314 0.003264560 0.000550444 -0.000245871 -0.002633510 -0.001411315 0.002096783 0.000983582 -0.001261694 -0.003444196 -0.000897299 -0.000810644 0.001640314 0.000295744 0.000256089 -0.000708789 0.000875880 0.002589880 0.002554845 -0.001090991 0.000147301 -0.003425711 -0.000111408 -0.001186048 -0.000197897 0.002184846 -0.000868855 -0.000952255 0.000357413 0.000775815 0.001923446 -0.003041675 -0.001719303 -0.000533752 0.001449226 0.001249579 0.002974277 -0.000724165 0.001602694 -0.002864279 -0.002723929 -0.003841611 -0.000207862 0.003841611 0.001721957 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.327253525946 -688.327253902182 -0.000000376236 -688.327253901310 0.000000000872 -688.327253907024 -0.000000005714 -688.327253907117 -0.000000000093 -688.327253907 5 6.859543660341e+02 -2.844019076662e+03 8.612435035811e+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) PT9603.700S Sat Oct 1 13:12:37 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 -0.746104 0.316585 0.421835 0.383847 0.358503 0.345351 -0.716971 0.384336 -0.779094 0.334752 0.361266 0.451532 -0.741344 0.383602 -0.726502 0.355170 -0.781489 0.409449 -0.773625 0.351848 0.416527 -0.728319 0.402527 0.315704 -0.696038 0.399659 0.296993 -0.00000 -19.13001 -19.12941 -19.12778 -19.12606 -19.12406 -19.11961 -19.11634 -19.11452 -19.11402 -1.02882 -1.02252 -1.01866 -1.01297 -1.01064 -1.00567 -1.00096 -0.99553 -0.99103 -0.54565 -0.54304 -0.53980 -0.53093 -0.52884 -0.52721 -0.52499 -0.52401 -0.52020 -0.44050 -0.42729 -0.42230 -0.40315 -0.40160 -0.39562 -0.38812 -0.38326 -0.36972 -0.33060 -0.33002 -0.32829 -0.32525 -0.32444 -0.31970 -0.31722 -0.31583 -0.31520 0.00462 0.03494 0.04643 0.05899 0.07012 0.07787 0.09211 0.10427 0.10802 0.12086 0.12738 0.13291 0.13707 0.14226 0.15165 0.15837 0.16598 0.16693 0.17137 0.17866 0.18731 0.19249 0.20136 0.20352 0.20850 0.21582 0.21757 0.22562 0.23439 0.24074 0.24180 0.25139 0.25949 0.26328 0.26991 0.27313 0.27447 0.28080 0.28281 0.28635 0.29027 0.29635 0.30534 0.30904 0.36330 0.36792 0.37842 0.40642 0.42269 0.43588 0.44687 0.47713 0.48167 0.50072 0.50362 0.51802 0.52988 0.54311 0.55644 0.56117 0.56927 0.57361 0.58224 0.58824 0.61270 0.62660 0.62913 0.66038 0.66722 0.67842 0.68034 0.70668 0.90457 0.93475 0.95244 0.95895 0.96640 0.98230 0.98799 0.99714 1.00545 1.02382 1.03559 1.04374 1.04956 1.05610 1.06103 1.06846 1.07726 1.08556 1.08973 1.09744 1.09995 1.10410 1.10935 1.12686 1.13227 1.15656 1.15875 1.23529 1.23848 1.25082 1.25921 1.27180 1.29507 1.29772 1.30926 1.32783 1.33258 1.34132 1.35421 1.36516 1.38596 1.39713 1.40357 1.42792 1.43605 1.44881 1.45510 1.46703 1.48030 1.49711 1.53492 1.53752 1.55556 1.57323 1.58111 1.60322 1.60812 1.61872 1.63959 1.65844 1.66896 1.68532 1.69110 1.72516 1.74193 1.75374 1.77001 1.77673 1.79862 1.81199 1.84169 1.86182 2.02050 2.02651 2.04985 2.05903 2.06513 2.16494 2.18229 2.21043 2.25394 2.29917 2.31026 2.33225 2.34925 2.37079 2.38000 2.43371 2.43960 2.46423 2.52447 2.53640 2.56829 2.59019 2.60941 2.68487 2.68524 2.70105 2.71962 2.72674 2.73681 2.74626 2.75670 2.77011 2.80801 2.83501 2.84424 2.88923 3.06854 3.07005 3.08867 3.09507 3.09792 3.11104 3.11766 3.11997 3.12983 3.13820 3.14242 3.15386 3.16148 3.16384 3.16957 3.19040 3.19388 3.21848 3.29643 3.30534 3.31129 3.32441 3.32829 3.34835 3.35454 3.36283 3.39983 3.68705 3.69605 3.70026 3.71718 3.72250 3.73170 3.73914 3.76813 3.83882 3.90301 3.91447 3.92121 3.92460 3.93656 3.94099 3.95462 3.95999 3.97541 5.00060 5.00854 5.01456 5.02151 5.02388 5.03786 5.04692 5.07530 5.14364 5.33028 5.37219 5.40381 5.43359 5.43626 5.44613 5.46562 5.49083 5.51824 5.65235 5.65582 5.66627 5.67362 5.67734 5.69450 5.71674 5.75178 5.81466 49.86802 49.87795 49.90446 49.91557 49.92448 49.93013 49.94084 49.95218 49.98491 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 -0.740564 0.318756 0.413930 0.370359 0.368742 0.354364 -0.747347 0.391987 -0.780772 0.344359 0.381508 0.434361 -0.762056 0.411800 -0.729531 0.365711 -0.770324 0.399509 -0.765942 0.356772 0.409771 -0.725980 0.388828 0.321529 -0.724281 0.395063 0.319447 -0.00000 1.15954632e+00 2.00798802e-01 1.87411534e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9473 0.5104 4.7635 5.6248 -49.6673 -57.6760 -73.3214 -5.5004 -9.8500 4.2185 10.5543 2.5456 -13.0998 -5.5004 -9.8500 4.2185 97.5606 20.2907 3.8171 -17.1116 22.5059 41.1155 9.4217 -20.4552 30.7790 15.4785 -1271.7063 -654.3614 -664.9317 -83.2377 -122.9097 -39.5154 21.3130 -35.3863 0.7686 -437.4722 -307.3714 -217.7309 78.0282 -24.5625 -9.6566 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3272539 9.264E-9 1.359E-5 0.9275359,7.1768597,-8.1043956,6.0450607,7.6984481,2.3155279 C01 [X(H18O9)] 0.5348629 0.0761865 -2.1459948 -0.000014409 0.000012139 -0.000005875 -0.000006423 -0.000003542 0.000013729 0.000011465 -0.000006743 0.000005419 -0.000024093 -0.000010746 0.000002192 0.000022009 -0.000030266 0.000025190 0.000008198 -0.000005714 0.000019019 -0.000005285 -0.000000138 0.000004421 0.000013114 0.000003342 0.000011920 0.000007189 -0.000005697 0.000006553 -0.000002213 0.000005981 0.000007340 -0.000004003 0.000008970 -0.000003599 -0.000009291 -0.000006103 0.000005066 -0.000024984 0.000015863 -0.000018357 0.000001639 0.000002060 -0.000002857 0.000032455 0.000035000 -0.000000230 -0.000007382 -0.000024950 -0.000029520 -0.000010433 0.000013426 -0.000044999 0.000015098 -0.000008141 0.000007630 -0.000001882 0.000023825 0.000010382 0.000007843 -0.000018886 -0.000000161 -0.000002541 0.000006608 -0.000010945 -0.000004263 -0.000015782 0.000014260 0.000006607 -0.000003105 -0.000010089 0.000008217 0.000004015 -0.000004305 -0.000008609 0.000003875 -0.000009313 -0.000009901 -0.000002641 0.000002782 0.000001875 0.000007350 0.000004350 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7541,.3296,2.4149;3.2889,1.0975,2.1785;1.8417,.6801,2.5446;-1.6518,1.5275,-.1447;-1.3111,-.508,.5175;.0538,3.4177,-.0583;1.0391,.8205,-1.7095;.2494,.393,-2.0977;1.8819,-1.0145,.1963;2.3812,-1.8193,.0114;1.4048,.1495,-1.0967;2.3169,-.5835,.9689;-.8166,-1.246,.9371;.1146,-1.1477,.6479;-2.2884,.8045,-.3064;-2.0678,.4824,-1.2022;-.079,2.4831,.1403;.3921,1.9732,-.5644;-1.3105,-.4355,-2.6288;-1.6162,-.4721,-3.5431;-1.3549,-1.3557,-2.2813;-1.3588,-2.8519,-1.2962;-1.2225,-2.4072,-.4309;-2.2505,-3.219,-1.2529;.1145,1.108,2.5597;.0585,1.6659,1.7557;-.2829,.2659,2.2806; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF87 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7541,.3296,2.4149;3.2889,1.0975,2.1785;1.8417,.6801,2.5446;-1.6518,1.5275,-.1447;-1.3111,-.508,.5175;.0538,3.4177,-.0583;1.0391,.8205,-1.7095;.2494,.393,-2.0977;1.8819,-1.0145,.1963;2.3812,-1.8193,.0114;1.4048,.1495,-1.0967;2.3169,-.5835,.9689;-.8166,-1.246,.9371;.1146,-1.1477,.6479;-2.2884,.8045,-.3064;-2.0678,.4824,-1.2022;-.079,2.4831,.1403;.3921,1.9732,-.5644;-1.3105,-.4355,-2.6288;-1.6162,-.4721,-3.5431;-1.3549,-1.3557,-2.2813;-1.3588,-2.8519,-1.2962;-1.2225,-2.4072,-.4309;-2.2505,-3.219,-1.2529;.1145,1.108,2.5597;.0585,1.6659,1.7557;-.2829,.2659,2.2806; Optimization 9Agua-solo CONF87 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/CONF87/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 5 6 7 7 7 8 9 9 9 9 13 13 15 16 17 17 19 19 21 22 22 25 25 2 3 12 25 15 17 13 15 17 8 11 18 19 10 11 12 14 14 23 16 19 18 26 20 21 22 23 24 26 27 0.9652 0.986 1.7652 1.7795 0.9768 1.8623 0.9825 1.832 0.9647 0.9784 0.9796 1.7489 1.8443 0.9649 1.8039 0.9859 1.8289 0.9801 1.8397 0.9772 1.8577 0.9892 1.8155 0.9648 0.9846 1.7914 0.9824 0.9653 0.9802 0.9721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 11 10 10 10 11 11 12 5 5 14 4 4 5 15 4 4 4 6 6 18 8 8 8 16 16 20 21 21 23 3 3 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 12 12 11 18 18 11 12 14 12 14 14 14 23 23 5 16 16 19 6 18 26 18 26 26 16 20 21 20 21 21 23 24 24 26 27 27 105.199 110.3756 93.5759 104.4928 104.4289 100.3667 122.5233 106.6439 119.1189 113.3472 88.1935 105.3447 106.0722 92.6061 93.069 96.2119 104.3888 93.1935 163.508 125.5815 91.6423 88.2341 106.6887 127.5078 111.4558 84.3581 123.9114 110.8782 128.1224 99.9255 106.541 96.084 110.1381 105.1149 100.6821 100.7216 103.5385 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 15 13 7 7 1 9 7 19 13 17 1 15 13 7 7 1 9 7 19 13 17 3 4 5 8 11 12 14 18 21 23 26 3 4 5 8 11 12 14 18 21 23 26 25 17 15 19 9 9 13 17 22 22 25 25 17 15 19 9 9 13 17 22 22 25 7 8 2 4 4 6 4 1 1 7 2 7 8 2 4 4 6 4 1 1 7 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.7594 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.2723 182.785 174.6707 171.6332 171.1877 182.6268 177.8326 168.6903 166.509 180.39 173.0499 191.621 178.9957 184.0258 181.3129 188.456 182.1714 190.5538 173.7469 182.8168 188.254 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 2 3 3 3 2 2 12 12 8 8 8 18 18 18 8 8 8 11 11 11 11 11 11 18 18 18 10 10 11 11 12 12 14 14 23 23 5 5 14 14 5 5 5 16 16 16 4 5 15 15 15 4 4 6 6 18 18 8 8 16 16 20 20 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 9 9 9 9 9 9 25 25 25 25 9 9 9 9 9 9 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 13 13 13 15 15 15 15 22 22 22 22 17 17 17 17 17 17 16 16 19 19 19 25 25 25 25 25 25 22 22 22 22 22 22 10 11 14 10 11 14 26 27 26 27 10 12 14 10 12 14 4 6 26 4 6 26 16 20 21 16 20 21 5 23 5 23 5 23 4 16 4 16 21 24 21 24 6 18 26 6 18 26 19 19 8 20 21 3 27 3 27 3 27 23 24 23 24 23 24 102.3573 -39.6461 -130.7875 -151.5841 66.4124 -24.7289 43.5176 148.7671 -67.0662 38.1833 78.7953 -148.9714 -44.1484 -174.9191 -42.6859 62.1372 12.7598 -114.4337 99.641 -94.0602 138.7463 -7.1789 92.2288 -135.3269 -5.66 -11.1504 121.294 -109.0391 -141.9083 -47.8927 -14.5992 79.4164 99.3919 -166.5924 -44.0637 60.8095 -137.5552 -32.682 30.4331 -80.2788 -75.6372 173.6508 -178.013 72.1319 -39.5967 89.3479 -20.5071 -132.2357 87.6738 -9.5761 -63.3292 167.2425 46.9302 135.964 33.3333 -88.6453 168.724 45.46 -57.1707 52.852 159.7974 -32.1611 74.7844 -167.0822 -60.1368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00070 0.00084 0.00102 0.00121 0.00136 0.00152 0.00205 0.00253 0.00276 0.00314 0.00360 0.00408 0.00425 0.00522 0.00531 0.00651 0.00668 0.00691 0.00770 0.00777 0.00838 0.00902 0.00939 0.00980 0.01014 0.01066 0.01086 0.01132 0.01159 0.01210 0.01218 0.01279 0.01329 0.01363 0.01397 0.01439 0.01489 0.01544 0.01608 0.01717 0.01747 0.01843 0.01921 0.01991 0.02271 0.02820 0.04045 0.04210 0.04421 0.04687 0.04996 0.05261 0.05376 0.05586 0.06675 0.08066 0.37546 0.38719 0.42018 0.42944 0.43436 0.43983 0.44437 0.44703 0.45107 0.45912 0.46824 0.47537 0.48742 0.52603 0.52631 0.52775 0.52802 0.52816 Angle between quadratic step and forces= 69.79 degrees. 1 2 3 0.00129252 0.00000557 0.00000000 0.00000688 0.00000323 0.00000323 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.82398 1.86319 3.33574 3.36269 1.84583 3.51920 1.85667 3.46203 1.82299 1.84886 1.85120 3.30495 3.48523 1.82345 3.40889 1.86310 3.45612 1.85204 3.47653 1.84657 3.51062 1.86926 3.43083 1.82318 1.86070 3.38521 1.85640 1.82420 1.85238 1.83703 1.83607 1.92642 1.63321 1.82374 1.82263 1.75173 2.13844 1.86129 2.07902 1.97828 1.53927 1.83861 1.85131 1.61628 1.62436 1.67921 1.82193 1.62653 2.85375 2.19181 1.59946 1.53998 1.86207 2.22543 1.94527 1.47233 2.16266 1.93519 2.23616 1.74403 1.85949 1.67698 1.92227 1.83460 1.75723 1.75792 1.80709 3.01522 2.91945 3.19020 3.04858 2.99556 2.98779 3.18744 3.10376 2.94420 2.90613 3.14840 3.02029 3.34442 3.12406 3.21186 3.16451 3.28918 3.17949 3.32579 3.03245 3.19076 3.28565 1.78647 -0.69196 -2.28267 -2.64564 1.15912 -0.43160 0.75953 2.59647 -1.17053 0.66642 1.37524 -2.60004 -0.77053 -3.05291 -0.74501 1.08450 0.22270 -1.99725 1.73906 -1.64166 2.42158 -0.12530 1.60970 -2.36190 -0.09879 -0.19461 2.11698 -1.90309 -2.47677 -0.83588 -0.25480 1.38608 1.73472 -2.90759 -0.76906 1.06133 -2.40079 -0.57041 0.53116 -1.40113 -1.32012 3.03078 -3.10691 1.25894 -0.69109 1.55942 -0.35792 -2.30795 1.53020 -0.16714 -1.10530 2.91893 0.81909 2.37302 0.58178 -1.54715 2.94479 0.79343 -0.99782 0.92244 2.78899 -0.56132 1.30523 -2.91613 -1.04958 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00023 0.00025 -0.00018 0.00114 -0.00014 0.00129 -0.00003 -0.00004 -0.00003 -0.00062 0.00069 -0.00001 0.00026 -0.00001 -0.00006 0.00001 -0.00077 0.00007 -0.00135 0.00001 -0.00070 0.00001 -0.00003 0.00079 0.00002 -0.00002 0.00010 -0.00008 0.00005 0.00118 0.00023 -0.00002 -0.00008 0.00029 0.00016 -0.00000 -0.00004 0.00022 -0.00022 -0.00020 -0.00003 0.00098 0.00041 0.00132 0.00023 -0.00034 0.00000 0.00770 0.00085 -0.00027 0.00019 -0.00505 -0.00137 0.00008 -0.00043 -0.00034 0.00063 0.00048 -0.00025 -0.00090 -0.00069 -0.00001 0.00070 -0.00048 0.00008 -0.00018 -0.00074 0.00053 0.00045 0.00001 0.00015 0.00016 0.00091 0.00034 0.00047 0.00016 -0.00027 0.00130 -0.00051 -0.00020 -0.00019 0.00003 -0.00027 0.00059 0.00010 0.00018 -0.00160 -0.00117 -0.00157 -0.00132 -0.00089 -0.00129 -0.00104 0.00272 0.00280 0.00143 0.00151 0.00049 0.00099 0.00068 0.00049 0.00098 0.00068 -0.00032 -0.00915 -0.00044 -0.00034 -0.00917 -0.00047 0.00015 0.00090 -0.00046 -0.00023 0.00052 -0.00085 -0.00084 0.00026 -0.00084 0.00027 -0.00068 0.00043 0.00086 0.00114 0.00028 0.00055 -0.00034 0.00072 -0.00031 0.00075 0.00187 -0.00111 0.00026 0.00218 -0.00080 0.00057 -0.00023 -0.00153 0.00168 0.00188 0.00133 0.00015 0.00025 0.00755 0.00765 -0.00082 -0.00072 -0.00005 -0.00050 -0.00029 -0.00075 -0.00127 -0.00173 -0.00002 -0.00005 -0.00023 0.00025 -0.00018 0.00114 -0.00014 0.00130 -0.00003 -0.00004 -0.00003 -0.00062 0.00069 -0.00001 0.00026 -0.00001 -0.00006 0.00001 -0.00077 0.00007 -0.00135 0.00001 -0.00069 0.00001 -0.00003 0.00079 0.00002 -0.00002 0.00010 -0.00008 0.00005 0.00118 0.00022 -0.00002 -0.00008 0.00029 0.00016 -0.00000 -0.00004 0.00022 -0.00022 -0.00020 -0.00003 0.00098 0.00041 0.00132 0.00023 -0.00034 0.00000 0.00770 0.00085 -0.00027 0.00016 -0.00506 -0.00137 0.00008 -0.00043 -0.00034 0.00063 0.00048 -0.00025 -0.00090 -0.00070 -0.00001 0.00070 -0.00049 0.00008 -0.00019 -0.00074 0.00053 0.00045 0.00001 0.00015 0.00016 0.00091 0.00034 0.00047 0.00016 -0.00027 0.00130 -0.00051 -0.00020 -0.00019 0.00003 -0.00027 0.00059 0.00010 0.00018 -0.00161 -0.00117 -0.00157 -0.00132 -0.00089 -0.00129 -0.00103 0.00272 0.00280 0.00143 0.00151 0.00049 0.00098 0.00068 0.00049 0.00098 0.00068 -0.00032 -0.00915 -0.00044 -0.00034 -0.00918 -0.00046 0.00015 0.00090 -0.00046 -0.00023 0.00052 -0.00085 -0.00084 0.00026 -0.00084 0.00027 -0.00068 0.00043 0.00086 0.00114 0.00028 0.00055 -0.00034 0.00072 -0.00031 0.00075 0.00187 -0.00111 0.00027 0.00218 -0.00081 0.00058 -0.00023 -0.00153 0.00168 0.00188 0.00133 0.00015 0.00025 0.00753 0.00764 -0.00081 -0.00071 -0.00005 -0.00050 -0.00029 -0.00075 -0.00127 -0.00173 1.82396 1.86314 3.33551 3.36294 1.84565 3.52034 1.85653 3.46333 1.82296 1.84883 1.85116 3.30434 3.48592 1.82343 3.40915 1.86309 3.45606 1.85205 3.47576 1.84664 3.50927 1.86927 3.43014 1.82319 1.86067 3.38600 1.85642 1.82418 1.85248 1.83695 1.83612 1.92760 1.63343 1.82373 1.82255 1.75202 2.13860 1.86129 2.07898 1.97850 1.53905 1.83841 1.85128 1.61726 1.62477 1.68053 1.82216 1.62620 2.85375 2.19952 1.60031 1.53970 1.86223 2.22037 1.94390 1.47240 2.16223 1.93485 2.23679 1.74451 1.85924 1.67609 1.92158 1.83459 1.75794 1.75744 1.80717 3.01504 2.91871 3.19073 3.04903 2.99558 2.98794 3.18759 3.10468 2.94454 2.90660 3.14856 3.02002 3.34572 3.12355 3.21166 3.16432 3.28920 3.17922 3.32638 3.03255 3.19093 3.28405 1.78530 -0.69353 -2.28399 -2.64653 1.15783 -0.43264 0.76224 2.59927 -1.16909 0.66794 1.37573 -2.59906 -0.76985 -3.05243 -0.74403 1.08518 0.22238 -2.00640 1.73863 -1.64200 2.41240 -0.12576 1.60985 -2.36100 -0.09925 -0.19484 2.11750 -1.90394 -2.47761 -0.83562 -0.25564 1.38635 1.73404 -2.90716 -0.76820 1.06246 -2.40051 -0.56985 0.53082 -1.40041 -1.32043 3.03153 -3.10504 1.25782 -0.69083 1.56160 -0.35872 -2.30737 1.52996 -0.16867 -1.10362 2.92081 0.82042 2.37317 0.58203 -1.53962 2.95243 0.79262 -0.99853 0.92240 2.78849 -0.56161 1.30448 -2.91740 -1.05131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.010722 0.001292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.561833e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 608.5109522726 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) -0.0266576924 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965206 0.000000 0.985959 1.550075 0.000000 5.234357 5.476584 4.489410 0.000000 4.563764 5.147550 3.932033 2.167413 0.000000 4.790106 4.566511 4.179276 2.547419 4.195904 0.000000 4.493696 4.500591 4.331419 3.192044 3.499748 3.231513 0.000000 5.161570 5.293553 4.916184 2.952186 3.175879 3.653260 0.978377 0.000000 2.736796 3.220249 2.896190 4.366288 3.248838 4.801177 2.776610 3.147764 0.000000 3.245579 3.745412 3.599280 5.243042 3.950789 5.731252 3.425044 3.726503 0.964926 0.000000 3.766196 3.895561 3.705530 3.485374 3.227125 3.685745 0.979611 1.548085 1.803909 2.461068 0.000000 1.765197 2.287785 2.074882 4.631043 3.656750 4.710270 3.282999 3.825242 0.985911 1.564630 2.373973 0.000000 4.173315 4.887619 3.655190 3.091951 0.982509 4.847562 3.836550 3.610110 2.807892 3.378098 3.319437 3.202906 0.000000 3.503086 4.178517 3.149739 3.302261 1.568120 4.620103 3.207198 3.151248 1.828898 2.448160 2.528033 2.295909 0.980057 0.000000 5.749562 6.112843 5.020038 0.976771 1.832030 3.517964 3.611266 3.133413 4.577354 5.365591 3.833197 4.976050 2.813699 3.239756 0.000000 6.029682 6.364083 5.418576 1.543796 2.123828 3.798045 3.166129 2.485756 4.449250 5.153962 3.490119 5.007469 3.021496 3.292850 0.977165 0.000000 4.223471 4.173364 3.566552 1.862281 3.256826 0.964684 2.726920 3.079782 4.010136 4.957716 3.029429 3.978783 3.883965 3.671190 2.810436 3.124110 0.000000 4.142064 4.084355 3.665925 2.133572 3.198078 1.567523 1.748907 2.206497 3.424090 4.320939 2.152882 3.548598 3.752180 3.359555 2.935529 2.946195 0.989169 0.000000 6.522664 6.827506 6.159888 3.184341 3.147104 4.828607 2.818369 1.844304 4.301981 4.744833 3.172156 5.111063 3.690051 3.643468 2.808440 1.857742 4.207420 3.600319 0.000000 7.432388 7.698114 7.095373 3.943131 4.072209 5.482958 3.476132 2.513505 5.149113 5.516165 3.936763 5.986633 4.616364 4.584419 3.543714 2.568068 4.966231 4.345740 0.964785 0.000000 6.463667 6.890124 6.136112 3.600777 2.924682 5.450821 3.285481 2.380196 4.090409 4.407913 3.359371 4.964100 3.264969 3.283770 3.072136 2.247513 4.714701 4.132982 0.984640 1.562447 0.000000 6.388259 7.019431 6.121199 4.537659 2.964039 6.544865 4.405367 3.709129 4.013083 4.094286 4.084802 4.877125 2.803630 2.975672 3.900374 3.410146 5.671251 5.184830 2.759912 3.283060 1.791375 0.000000 5.603770 6.280540 5.270104 3.968314 2.124665 5.974691 4.143421 3.575692 3.459763 3.678035 3.725971 4.220477 1.839703 2.130276 3.386189 3.107899 5.054550 4.670381 2.953970 3.685847 2.132391 0.982365 0.000000 7.147826 7.816147 6.809515 4.910743 3.371381 7.126185 5.229524 4.473195 4.902658 5.001009 4.973203 5.722142 3.277916 3.673841 4.133493 3.706282 6.258604 5.866543 3.244183 3.632247 2.309024 0.965325 1.546430 0.000000 2.755764 3.197230 1.779460 3.257288 2.968954 3.491786 4.377674 4.713944 3.635198 4.494525 3.994106 3.200349 3.006890 2.956899 3.752406 4.393814 2.789592 3.253545 5.597641 6.537331 5.627142 5.720088 4.805008 6.233166 0.000000 3.080025 3.307197 2.184945 2.560433 2.852157 2.521799 3.699179 4.062691 3.597379 4.536930 3.499716 3.283153 3.148838 3.024338 3.240662 3.830206 1.815519 2.363969 5.051078 5.954219 5.236896 5.633194 4.797092 6.184269 0.980237 0.000000 3.040630 3.668775 2.180622 3.057367 2.182804 3.939233 4.239828 4.412351 3.266505 4.073633 3.777263 3.033260 2.091811 2.195873 3.317264 3.919449 3.088379 3.385866 5.064537 6.019764 4.958782 4.865315 3.921780 5.338664 0.972114 1.533629 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:-3.4761,-1.1462,.317;-3.9218,-.6178,.9906;-3.1509,-.4955,-.3486;.5232,2.0485,-.7775;.6215,-.0372,-1.3587;-1.2781,3.0935,.6897;.2725,.6128,2.0624;1.1825,.5907,1.7036;-.8821,-1.6808,1.0062;-.7483,-2.5759,1.3409;-.1252,-.2349,1.7747;-1.8504,-1.5791,.8514;.3076,-.9652,-1.4344;-.0863,-1.1901,-.5656;1.2932,1.663,-1.2386;1.9125,1.4262,-.5208;-.9848,2.2641,.2937;-.5796,1.7298,1.0209;2.8077,.5243,.8343;3.6489,.7534,1.2476;2.9377,-.3495,.3996;2.8122,-1.8629,-.5506;1.9533,-1.6479,-.976;3.457,-1.8588,-1.269;-2.2841,.5584,-1.4907;-1.8954,1.2138,-.874;-1.5303,-.0092,-1.7242; 0.9432052 0.5700303 0.5129303 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= 1.30D-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 -688.327253907124 -688.327253907 1 6.859543446651e+02 -2.844019085048e+03 8.612435333354e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8229 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952189. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 4.01D+01 1.26D+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= 1.58D+00 1.64D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.44D-02 1.10D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.66D-05 5.77D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 7.06D-08 2.19D-05. 45 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 8.14D-11 1.11D-06. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.92D-14 2.61D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 4.36D-17 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 455 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.536 -1.336 99.275 0.340 -0.688 94.936 96.003 -1.891 92.486 -0.071 0.103 88.171 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3721.100S Sat Oct 1 13:20:32 2022 -19.13001 -19.12941 -19.12778 -19.12606 -19.12406 -19.11961 -19.11634 -19.11452 -19.11402 -1.02882 -1.02252 -1.01866 -1.01297 -1.01064 -1.00567 -1.00096 -0.99553 -0.99103 -0.54565 -0.54304 -0.53980 -0.53093 -0.52884 -0.52721 -0.52499 -0.52401 -0.52020 -0.44050 -0.42729 -0.42230 -0.40315 -0.40160 -0.39562 -0.38812 -0.38326 -0.36972 -0.33060 -0.33002 -0.32829 -0.32525 -0.32444 -0.31970 -0.31722 -0.31583 -0.31520 0.00462 0.03494 0.04643 0.05899 0.07012 0.07787 0.09211 0.10427 0.10802 0.12086 0.12738 0.13291 0.13707 0.14226 0.15165 0.15837 0.16598 0.16693 0.17137 0.17866 0.18731 0.19249 0.20136 0.20352 0.20850 0.21582 0.21757 0.22562 0.23439 0.24074 0.24180 0.25139 0.25949 0.26328 0.26991 0.27313 0.27447 0.28080 0.28281 0.28635 0.29027 0.29635 0.30534 0.30904 0.36330 0.36792 0.37842 0.40642 0.42269 0.43588 0.44687 0.47713 0.48167 0.50072 0.50362 0.51802 0.52988 0.54311 0.55644 0.56117 0.56927 0.57361 0.58224 0.58824 0.61270 0.62660 0.62913 0.66038 0.66722 0.67842 0.68034 0.70668 0.90457 0.93475 0.95244 0.95895 0.96640 0.98230 0.98799 0.99714 1.00545 1.02382 1.03559 1.04374 1.04956 1.05610 1.06103 1.06846 1.07726 1.08556 1.08973 1.09744 1.09995 1.10410 1.10935 1.12686 1.13227 1.15656 1.15875 1.23529 1.23848 1.25082 1.25921 1.27180 1.29507 1.29772 1.30926 1.32783 1.33258 1.34132 1.35421 1.36516 1.38596 1.39713 1.40357 1.42792 1.43605 1.44881 1.45510 1.46703 1.48030 1.49711 1.53492 1.53752 1.55556 1.57323 1.58111 1.60322 1.60812 1.61872 1.63959 1.65844 1.66896 1.68532 1.69110 1.72516 1.74193 1.75374 1.77001 1.77673 1.79862 1.81199 1.84169 1.86182 2.02050 2.02652 2.04985 2.05903 2.06513 2.16494 2.18229 2.21043 2.25394 2.29917 2.31026 2.33225 2.34925 2.37079 2.38000 2.43371 2.43960 2.46424 2.52447 2.53640 2.56829 2.59019 2.60941 2.68487 2.68524 2.70105 2.71962 2.72674 2.73681 2.74626 2.75670 2.77011 2.80801 2.83501 2.84424 2.88923 3.06854 3.07005 3.08867 3.09507 3.09792 3.11104 3.11766 3.11997 3.12983 3.13820 3.14242 3.15386 3.16148 3.16384 3.16957 3.19040 3.19388 3.21848 3.29643 3.30534 3.31129 3.32441 3.32829 3.34835 3.35454 3.36283 3.39983 3.68705 3.69605 3.70026 3.71718 3.72250 3.73170 3.73914 3.76813 3.83883 3.90301 3.91447 3.92121 3.92460 3.93656 3.94099 3.95462 3.95999 3.97541 5.00060 5.00854 5.01456 5.02151 5.02388 5.03786 5.04692 5.07530 5.14364 5.33029 5.37219 5.40381 5.43359 5.43626 5.44613 5.46562 5.49083 5.51824 5.65235 5.65582 5.66627 5.67362 5.67734 5.69450 5.71674 5.75178 5.81466 49.86802 49.87795 49.90446 49.91557 49.92448 49.93013 49.94084 49.95218 49.98491 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 -0.740563 0.318756 0.413930 0.370360 0.368742 0.354364 -0.747346 0.391987 -0.780772 0.344359 0.381508 0.434361 -0.762055 0.411800 -0.729532 0.365712 -0.770324 0.399509 -0.765941 0.356771 0.409770 -0.725979 0.388828 0.321528 -0.724282 0.395064 0.319447 -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 -0.007877 0.026149 -0.002053 0.018487 0.006539 -0.016451 0.000601 -0.015623 -0.009771 0.00000 1.15954609e+00 2.00797495e-01 1.87411696e+00 1.03536131e+02 -1.33627078e+00 9.92751740e+01 3.39996042e-01 -6.87711909e-01 9.49361422e+01 -6.8097 -0.0007 -0.0006 0.0007 7.1012 12.6316 44.0459 44.6409 47.4328 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 43.9980 44.5654 47.2196 61.2447 62.8103 76.1761 80.9110 94.4223 115.5217 161.6141 164.3585 176.8044 191.5161 196.0334 199.3685 203.0493 204.1385 217.4545 222.2970 231.2234 236.1743 241.8800 248.4743 254.8956 265.5972 277.7812 385.7611 401.1428 430.0854 455.5652 461.8725 490.8185 504.3596 539.6387 548.7608 566.3183 618.3723 659.3634 669.5941 684.0483 711.4306 713.6503 734.7668 740.8491 799.9229 853.5181 860.7628 920.5589 1601.3611 1604.2144 1606.3597 1620.7141 1627.2161 1629.1509 1646.2149 1651.8688 1656.5760 3292.4667 3335.3988 3378.9073 3392.2902 3420.5548 3468.8814 3494.6134 3507.9257 3518.0863 3542.3508 3559.3626 3585.3183 3683.5932 3827.2182 3827.5430 3833.6872 3834.6836 3835.3157 5.4615 5.5481 6.1970 6.3213 6.3608 6.3701 6.8728 7.1169 6.4650 1.8475 2.7606 4.6262 3.9833 5.3263 5.6846 6.2362 4.3056 2.3840 5.6662 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7541,.3296,2.4149;3.2889,1.0975,2.1785;1.8417,.6801,2.5446;-1.6518,1.5275,-.1447;-1.3111,-.508,.5175;.0538,3.4177,-.0583;1.0391,.8205,-1.7095;.2494,.393,-2.0977;1.8819,-1.0145,.1963;2.3812,-1.8193,.0114;1.4048,.1495,-1.0967;2.3169,-.5835,.9689;-.8166,-1.246,.9371;.1146,-1.1477,.6479;-2.2884,.8045,-.3064;-2.0678,.4824,-1.2022;-.079,2.4831,.1403;.3921,1.9732,-.5644;-1.3105,-.4355,-2.6288;-1.6162,-.4721,-3.5431;-1.3549,-1.3557,-2.2813;-1.3588,-2.8519,-1.2962;-1.2225,-2.4072,-.4309;-2.2505,-3.219,-1.2529;.1145,1.108,2.5597;.0585,1.6659,1.7557;-.2829,.2659,2.2806; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7541,.3296,2.4149;3.2889,1.0975,2.1785;1.8417,.6801,2.5446;-1.6518,1.5275,-.1447;-1.3111,-.508,.5175;.0538,3.4177,-.0583;1.0391,.8205,-1.7095;.2494,.393,-2.0977;1.8819,-1.0145,.1963;2.3812,-1.8193,.0114;1.4048,.1495,-1.0967;2.3169,-.5835,.9689;-.8166,-1.246,.9371;.1146,-1.1477,.6479;-2.2884,.8045,-.3064;-2.0678,.4824,-1.2022;-.079,2.4831,.1403;.3921,1.9732,-.5644;-1.3105,-.4355,-2.6288;-1.6162,-.4721,-3.5431;-1.3549,-1.3557,-2.2813;-1.3588,-2.8519,-1.2962;-1.2225,-2.4072,-.4309;-2.2505,-3.219,-1.2529;.1145,1.108,2.5597;.0585,1.6659,1.7557;-.2829,.2659,2.2806; 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 CONF87 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 45 608.5109522726 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) -0.0266576924 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965206 0.000000 0.985959 1.550075 0.000000 5.234357 5.476584 4.489410 0.000000 4.563764 5.147550 3.932033 2.167413 0.000000 4.790106 4.566511 4.179276 2.547419 4.195904 0.000000 4.493696 4.500591 4.331419 3.192044 3.499748 3.231513 0.000000 5.161570 5.293553 4.916184 2.952186 3.175879 3.653260 0.978377 0.000000 2.736796 3.220249 2.896190 4.366288 3.248838 4.801177 2.776610 3.147764 0.000000 3.245579 3.745412 3.599280 5.243042 3.950789 5.731252 3.425044 3.726503 0.964926 0.000000 3.766196 3.895561 3.705530 3.485374 3.227125 3.685745 0.979611 1.548085 1.803909 2.461068 0.000000 1.765197 2.287785 2.074882 4.631043 3.656750 4.710270 3.282999 3.825242 0.985911 1.564630 2.373973 0.000000 4.173315 4.887619 3.655190 3.091951 0.982509 4.847562 3.836550 3.610110 2.807892 3.378098 3.319437 3.202906 0.000000 3.503086 4.178517 3.149739 3.302261 1.568120 4.620103 3.207198 3.151248 1.828898 2.448160 2.528033 2.295909 0.980057 0.000000 5.749562 6.112843 5.020038 0.976771 1.832030 3.517964 3.611266 3.133413 4.577354 5.365591 3.833197 4.976050 2.813699 3.239756 0.000000 6.029682 6.364083 5.418576 1.543796 2.123828 3.798045 3.166129 2.485756 4.449250 5.153962 3.490119 5.007469 3.021496 3.292850 0.977165 0.000000 4.223471 4.173364 3.566552 1.862281 3.256826 0.964684 2.726920 3.079782 4.010136 4.957716 3.029429 3.978783 3.883965 3.671190 2.810436 3.124110 0.000000 4.142064 4.084355 3.665925 2.133572 3.198078 1.567523 1.748907 2.206497 3.424090 4.320939 2.152882 3.548598 3.752180 3.359555 2.935529 2.946195 0.989169 0.000000 6.522664 6.827506 6.159888 3.184341 3.147104 4.828607 2.818369 1.844304 4.301981 4.744833 3.172156 5.111063 3.690051 3.643468 2.808440 1.857742 4.207420 3.600319 0.000000 7.432388 7.698114 7.095373 3.943131 4.072209 5.482958 3.476132 2.513505 5.149113 5.516165 3.936763 5.986633 4.616364 4.584419 3.543714 2.568068 4.966231 4.345740 0.964785 0.000000 6.463667 6.890124 6.136112 3.600777 2.924682 5.450821 3.285481 2.380196 4.090409 4.407913 3.359371 4.964100 3.264969 3.283770 3.072136 2.247513 4.714701 4.132982 0.984640 1.562447 0.000000 6.388259 7.019431 6.121199 4.537659 2.964039 6.544865 4.405367 3.709129 4.013083 4.094286 4.084802 4.877125 2.803630 2.975672 3.900374 3.410146 5.671251 5.184830 2.759912 3.283060 1.791375 0.000000 5.603770 6.280540 5.270104 3.968314 2.124665 5.974691 4.143421 3.575692 3.459763 3.678035 3.725971 4.220477 1.839703 2.130276 3.386189 3.107899 5.054550 4.670381 2.953970 3.685847 2.132391 0.982365 0.000000 7.147826 7.816147 6.809515 4.910743 3.371381 7.126185 5.229524 4.473195 4.902658 5.001009 4.973203 5.722142 3.277916 3.673841 4.133493 3.706282 6.258604 5.866543 3.244183 3.632247 2.309024 0.965325 1.546430 0.000000 2.755764 3.197230 1.779460 3.257288 2.968954 3.491786 4.377674 4.713944 3.635198 4.494525 3.994106 3.200349 3.006890 2.956899 3.752406 4.393814 2.789592 3.253545 5.597641 6.537331 5.627142 5.720088 4.805008 6.233166 0.000000 3.080025 3.307197 2.184945 2.560433 2.852157 2.521799 3.699179 4.062691 3.597379 4.536930 3.499716 3.283153 3.148838 3.024338 3.240662 3.830206 1.815519 2.363969 5.051078 5.954219 5.236896 5.633194 4.797092 6.184269 0.980237 0.000000 3.040630 3.668775 2.180622 3.057367 2.182804 3.939233 4.239828 4.412351 3.266505 4.073633 3.777263 3.033260 2.091811 2.195873 3.317264 3.919449 3.088379 3.385866 5.064537 6.019764 4.958782 4.865315 3.921780 5.338664 0.972114 1.533629 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:-3.4761,-1.1462,.317;-3.9218,-.6178,.9906;-3.1509,-.4955,-.3486;.5232,2.0485,-.7775;.6215,-.0372,-1.3587;-1.2781,3.0935,.6897;.2725,.6128,2.0624;1.1825,.5907,1.7036;-.8821,-1.6808,1.0062;-.7483,-2.5759,1.3409;-.1252,-.2349,1.7747;-1.8504,-1.5791,.8514;.3076,-.9652,-1.4344;-.0863,-1.1901,-.5656;1.2932,1.663,-1.2386;1.9125,1.4262,-.5208;-.9848,2.2641,.2937;-.5796,1.7298,1.0209;2.8077,.5243,.8343;3.6489,.7534,1.2476;2.9377,-.3495,.3996;2.8122,-1.8629,-.5506;1.9533,-1.6479,-.976;3.457,-1.8588,-1.269;-2.2841,.5584,-1.4907;-1.8954,1.2138,-.874;-1.5303,-.0092,-1.7242; 0.9432052 0.5700303 0.5129303 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= 1.30D-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 -688.327253907122 -688.327253907109 0.000000000013 -688.327253907 2 6.859543586423e+02 -2.844019110525e+03 8.612435448354e+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. PT94.500S Sat Oct 1 13:20:44 2022 -19.13001 -19.12941 -19.12778 -19.12606 -19.12406 -19.11961 -19.11634 -19.11452 -19.11402 -1.02882 -1.02252 -1.01866 -1.01297 -1.01064 -1.00567 -1.00096 -0.99553 -0.99103 -0.54565 -0.54304 -0.53980 -0.53093 -0.52884 -0.52721 -0.52499 -0.52401 -0.52020 -0.44050 -0.42729 -0.42230 -0.40315 -0.40160 -0.39562 -0.38812 -0.38326 -0.36972 -0.33060 -0.33002 -0.32829 -0.32525 -0.32444 -0.31970 -0.31722 -0.31583 -0.31520 0.00462 0.03494 0.04643 0.05899 0.07012 0.07787 0.09211 0.10427 0.10802 0.12086 0.12738 0.13291 0.13707 0.14226 0.15165 0.15837 0.16598 0.16693 0.17137 0.17866 0.18731 0.19249 0.20136 0.20352 0.20850 0.21582 0.21757 0.22562 0.23439 0.24074 0.24180 0.25139 0.25949 0.26328 0.26991 0.27313 0.27447 0.28080 0.28281 0.28635 0.29027 0.29635 0.30534 0.30904 0.36330 0.36792 0.37842 0.40642 0.42269 0.43588 0.44687 0.47713 0.48167 0.50072 0.50362 0.51802 0.52988 0.54311 0.55644 0.56117 0.56927 0.57361 0.58224 0.58824 0.61270 0.62660 0.62913 0.66038 0.66722 0.67842 0.68034 0.70668 0.90457 0.93475 0.95244 0.95895 0.96640 0.98230 0.98799 0.99714 1.00545 1.02382 1.03559 1.04374 1.04956 1.05610 1.06103 1.06846 1.07726 1.08556 1.08973 1.09744 1.09995 1.10410 1.10935 1.12686 1.13227 1.15656 1.15875 1.23529 1.23848 1.25082 1.25921 1.27180 1.29507 1.29772 1.30926 1.32783 1.33258 1.34132 1.35421 1.36516 1.38596 1.39713 1.40357 1.42792 1.43605 1.44881 1.45510 1.46703 1.48030 1.49711 1.53492 1.53752 1.55556 1.57323 1.58111 1.60322 1.60812 1.61872 1.63959 1.65844 1.66896 1.68532 1.69110 1.72516 1.74193 1.75374 1.77001 1.77673 1.79862 1.81199 1.84169 1.86182 2.02050 2.02651 2.04985 2.05903 2.06513 2.16494 2.18229 2.21043 2.25394 2.29917 2.31026 2.33225 2.34925 2.37079 2.38000 2.43371 2.43960 2.46423 2.52447 2.53640 2.56829 2.59019 2.60941 2.68487 2.68524 2.70105 2.71962 2.72674 2.73681 2.74626 2.75670 2.77011 2.80801 2.83501 2.84424 2.88923 3.06854 3.07005 3.08867 3.09507 3.09792 3.11104 3.11766 3.11997 3.12983 3.13820 3.14242 3.15386 3.16148 3.16384 3.16957 3.19040 3.19388 3.21848 3.29643 3.30534 3.31129 3.32441 3.32829 3.34835 3.35454 3.36283 3.39983 3.68705 3.69605 3.70026 3.71718 3.72250 3.73170 3.73914 3.76813 3.83883 3.90301 3.91447 3.92121 3.92460 3.93656 3.94099 3.95462 3.95999 3.97541 5.00060 5.00854 5.01456 5.02151 5.02388 5.03786 5.04692 5.07530 5.14364 5.33029 5.37219 5.40381 5.43359 5.43626 5.44613 5.46562 5.49083 5.51824 5.65235 5.65582 5.66627 5.67362 5.67734 5.69450 5.71674 5.75178 5.81466 49.86802 49.87795 49.90446 49.91557 49.92448 49.93013 49.94084 49.95218 49.98491 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 -0.740564 0.318756 0.413930 0.370359 0.368742 0.354364 -0.747347 0.391987 -0.780772 0.344359 0.381508 0.434361 -0.762056 0.411800 -0.729531 0.365711 -0.770324 0.399509 -0.765941 0.356772 0.409771 -0.725980 0.388828 0.321529 -0.724281 0.395064 0.319447 -0.00000 2.9473 0.5104 4.7635 5.6248 -49.6673 -57.6760 -73.3214 -5.5004 -9.8500 4.2185 10.5543 2.5456 -13.0998 -5.5004 -9.8500 4.2185 97.5605 20.2908 3.8171 -17.1116 22.5059 41.1155 9.4217 -20.4552 30.7790 15.4785 -1271.7066 -654.3614 -664.9318 -83.2377 -122.9097 -39.5153 21.3130 -35.3863 0.7686 -437.4722 -307.3715 -217.7309 78.0282 -24.5625 -9.6566 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF87 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3272539 RMSD=7.487e-09 Dipole=0.5348634,0.0761862,-2.145995 Quadrupole=0.9275327,7.1768629,-8.1043956,6.0450582,7.6984482,2.3155242 PG=C01 [X(H18O9)] 0 2.7541069848 0.3295862646 2.4149393469 0 3.2889395239 1.0974988442 2.1785345521 0 1.8417053973 0.6800594077 2.5445808408 0 -1.6517633821 1.5274522097 -0.1447324191 0 -1.3111265222 -0.5080048528 0.5175055335 0 0.0537791546 3.4176903966 -0.0583099841 0 1.039119431 0.8205171126 -1.7095129217 0 0.249352918 0.3929739065 -2.0977093672 0 1.8818612374 -1.0145344033 0.1962505741 0 2.3811871111 -1.8192523263 0.0113575389 0 1.4048494749 0.1494850198 -1.0966552978 0 2.3168660041 -0.5835409294 0.9689314392 0 -0.8166125841 -1.2460399572 0.9371293596 0 0.1146253634 -1.1477106135 0.6479239581 0 -2.2883629033 0.8044713841 -0.3063563323 0 -2.0677514326 0.4824108064 -1.2021571381 0 -0.0789807162 2.4830598771 0.1403243991 0 0.39209815 1.9731868569 -0.5643530531 0 -1.3104812182 -0.4354919694 -2.6287625983 0 -1.6161877601 -0.4720743535 -3.5431016558 0 -1.3549348651 -1.3557093304 -2.2812870897 0 -1.3587571271 -2.8518936932 -1.2961768102 0 -1.2225178221 -2.4071859084 -0.4308939189 0 -2.2504960348 -3.2190157919 -1.2528657319 0 0.114534285 1.1079958751 2.5597404022 0 0.0585065292 1.6658833245 1.7556967536 0 -0.2828851351 0.2658952963 2.280579486 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7541,.3296,2.4149;3.2889,1.0975,2.1785;1.8417,.6801,2.5446;-1.6518,1.5275,-.1447;-1.3111,-.508,.5175;.0538,3.4177,-.0583;1.0391,.8205,-1.7095;.2494,.393,-2.0977;1.8819,-1.0145,.1963;2.3812,-1.8193,.0114;1.4048,.1495,-1.0967;2.3169,-.5835,.9689;-.8166,-1.246,.9371;.1146,-1.1477,.6479;-2.2884,.8045,-.3064;-2.0678,.4824,-1.2022;-.079,2.4831,.1403;.3921,1.9732,-.5644;-1.3105,-.4355,-2.6288;-1.6162,-.4721,-3.5431;-1.3549,-1.3557,-2.2813;-1.3588,-2.8519,-1.2962;-1.2225,-2.4072,-.4309;-2.2505,-3.219,-1.2529;.1145,1.108,2.5597;.0585,1.6659,1.7557;-.2829,.2659,2.2806; 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 CONF87 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 45 608.5109522726 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) -0.0266576924 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965206 0.000000 0.985959 1.550075 0.000000 5.234357 5.476584 4.489410 0.000000 4.563764 5.147550 3.932033 2.167413 0.000000 4.790106 4.566511 4.179276 2.547419 4.195904 0.000000 4.493696 4.500591 4.331419 3.192044 3.499748 3.231513 0.000000 5.161570 5.293553 4.916184 2.952186 3.175879 3.653260 0.978377 0.000000 2.736796 3.220249 2.896190 4.366288 3.248838 4.801177 2.776610 3.147764 0.000000 3.245579 3.745412 3.599280 5.243042 3.950789 5.731252 3.425044 3.726503 0.964926 0.000000 3.766196 3.895561 3.705530 3.485374 3.227125 3.685745 0.979611 1.548085 1.803909 2.461068 0.000000 1.765197 2.287785 2.074882 4.631043 3.656750 4.710270 3.282999 3.825242 0.985911 1.564630 2.373973 0.000000 4.173315 4.887619 3.655190 3.091951 0.982509 4.847562 3.836550 3.610110 2.807892 3.378098 3.319437 3.202906 0.000000 3.503086 4.178517 3.149739 3.302261 1.568120 4.620103 3.207198 3.151248 1.828898 2.448160 2.528033 2.295909 0.980057 0.000000 5.749562 6.112843 5.020038 0.976771 1.832030 3.517964 3.611266 3.133413 4.577354 5.365591 3.833197 4.976050 2.813699 3.239756 0.000000 6.029682 6.364083 5.418576 1.543796 2.123828 3.798045 3.166129 2.485756 4.449250 5.153962 3.490119 5.007469 3.021496 3.292850 0.977165 0.000000 4.223471 4.173364 3.566552 1.862281 3.256826 0.964684 2.726920 3.079782 4.010136 4.957716 3.029429 3.978783 3.883965 3.671190 2.810436 3.124110 0.000000 4.142064 4.084355 3.665925 2.133572 3.198078 1.567523 1.748907 2.206497 3.424090 4.320939 2.152882 3.548598 3.752180 3.359555 2.935529 2.946195 0.989169 0.000000 6.522664 6.827506 6.159888 3.184341 3.147104 4.828607 2.818369 1.844304 4.301981 4.744833 3.172156 5.111063 3.690051 3.643468 2.808440 1.857742 4.207420 3.600319 0.000000 7.432388 7.698114 7.095373 3.943131 4.072209 5.482958 3.476132 2.513505 5.149113 5.516165 3.936763 5.986633 4.616364 4.584419 3.543714 2.568068 4.966231 4.345740 0.964785 0.000000 6.463667 6.890124 6.136112 3.600777 2.924682 5.450821 3.285481 2.380196 4.090409 4.407913 3.359371 4.964100 3.264969 3.283770 3.072136 2.247513 4.714701 4.132982 0.984640 1.562447 0.000000 6.388259 7.019431 6.121199 4.537659 2.964039 6.544865 4.405367 3.709129 4.013083 4.094286 4.084802 4.877125 2.803630 2.975672 3.900374 3.410146 5.671251 5.184830 2.759912 3.283060 1.791375 0.000000 5.603770 6.280540 5.270104 3.968314 2.124665 5.974691 4.143421 3.575692 3.459763 3.678035 3.725971 4.220477 1.839703 2.130276 3.386189 3.107899 5.054550 4.670381 2.953970 3.685847 2.132391 0.982365 0.000000 7.147826 7.816147 6.809515 4.910743 3.371381 7.126185 5.229524 4.473195 4.902658 5.001009 4.973203 5.722142 3.277916 3.673841 4.133493 3.706282 6.258604 5.866543 3.244183 3.632247 2.309024 0.965325 1.546430 0.000000 2.755764 3.197230 1.779460 3.257288 2.968954 3.491786 4.377674 4.713944 3.635198 4.494525 3.994106 3.200349 3.006890 2.956899 3.752406 4.393814 2.789592 3.253545 5.597641 6.537331 5.627142 5.720088 4.805008 6.233166 0.000000 3.080025 3.307197 2.184945 2.560433 2.852157 2.521799 3.699179 4.062691 3.597379 4.536930 3.499716 3.283153 3.148838 3.024338 3.240662 3.830206 1.815519 2.363969 5.051078 5.954219 5.236896 5.633194 4.797092 6.184269 0.980237 0.000000 3.040630 3.668775 2.180622 3.057367 2.182804 3.939233 4.239828 4.412351 3.266505 4.073633 3.777263 3.033260 2.091811 2.195873 3.317264 3.919449 3.088379 3.385866 5.064537 6.019764 4.958782 4.865315 3.921780 5.338664 0.972114 1.533629 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:-3.4761,-1.1462,.317;-3.9218,-.6178,.9906;-3.1509,-.4955,-.3486;.5232,2.0485,-.7775;.6215,-.0372,-1.3587;-1.2781,3.0935,.6897;.2725,.6128,2.0624;1.1825,.5907,1.7036;-.8821,-1.6808,1.0062;-.7483,-2.5759,1.3409;-.1252,-.2349,1.7747;-1.8504,-1.5791,.8514;.3076,-.9652,-1.4344;-.0863,-1.1901,-.5656;1.2932,1.663,-1.2386;1.9125,1.4262,-.5208;-.9848,2.2641,.2937;-.5796,1.7298,1.0209;2.8077,.5243,.8343;3.6489,.7534,1.2476;2.9377,-.3495,.3996;2.8122,-1.8629,-.5506;1.9533,-1.6479,-.976;3.457,-1.8588,-1.269;-2.2841,.5584,-1.4907;-1.8954,1.2138,-.874;-1.5303,-.0092,-1.7242; 0.9432052 0.5700303 0.5129303 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= 1.30D-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 -688.327253907122 -688.327253907125 -0.000000000003 -688.327253907 2 6.859543586423e+02 -2.844019110525e+03 8.612435448354e+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 7.8335 158.27 0.0314 0.000 43 46 -0.15768 45 46 0.66085 -688.039377868 2 Singlet-A 7.8609 157.72 0.0798 0.000 43 46 0.12197 44 46 0.66838 3 Singlet-A 7.8765 157.41 0.0451 0.000 43 46 0.65798 45 46 0.16574 4 Singlet-A 7.9503 155.95 0.0174 0.000 42 46 0.66934 44 47 0.10252 5 Singlet-A 8.0492 154.03 0.0229 0.000 38 46 -0.13114 41 46 0.64624 41 47 0.16219 6 Singlet-A 8.0950 153.16 0.1384 0.000 40 46 0.64238 40 47 -0.15642 7 Singlet-A 8.1574 151.99 0.0085 0.000 39 46 0.65070 8 Singlet-A 8.1849 151.48 0.1286 0.000 38 46 0.64752 38 48 -0.10608 41 46 0.12806 9 Singlet-A 8.2420 150.43 0.1486 0.000 37 46 0.65247 37 47 0.14594 10 Singlet-A 8.8050 140.81 0.0020 0.000 43 47 -0.15508 45 47 0.66552 11 Singlet-A 8.8257 140.48 0.0055 0.000 40 46 -0.11453 41 47 -0.14679 42 46 -0.10613 43 47 0.12915 44 47 0.60916 45 47 0.14354 12 Singlet-A 8.8438 140.19 0.0059 0.000 40 47 0.10248 41 46 0.10634 43 47 0.61242 44 47 -0.17146 45 47 0.13010 13 Singlet-A 8.9062 139.21 0.0194 0.000 40 47 0.19078 41 46 0.11870 41 47 -0.18483 42 47 0.57081 43 47 -0.15671 14 Singlet-A 8.9784 138.09 0.0097 0.000 41 46 -0.12348 41 47 0.57143 42 47 0.24900 43 47 0.13235 44 47 0.16118 15 Singlet-A 9.0137 137.55 0.0457 0.000 36 46 -0.10134 39 48 -0.14880 40 46 0.17997 40 47 0.46461 42 47 -0.21678 42 48 0.14339 44 48 -0.23735 45 48 0.18722 16 Singlet-A 9.0399 137.15 0.0101 0.000 40 47 -0.15281 43 48 -0.18455 45 48 0.62202 17 Singlet-A 9.0621 136.82 0.0410 0.000 37 46 -0.19950 37 47 0.43523 37 50 0.11658 38 47 -0.21193 39 47 0.27015 41 49 0.10592 43 48 -0.16366 44 48 -0.13735 45 48 -0.11245 18 Singlet-A 9.0912 136.38 0.0101 0.000 37 47 0.11058 38 47 -0.28397 41 48 0.11936 42 48 -0.15825 43 48 0.49923 44 48 0.19189 45 48 0.13053 19 Singlet-A 9.0972 136.29 0.0307 0.000 37 47 -0.17134 39 46 0.16285 39 47 0.22811 39 48 -0.19174 40 47 -0.20542 40 48 -0.23542 40 50 0.11183 42 47 0.13017 42 48 0.18975 43 48 0.28124 44 48 -0.26446 20 Singlet-A 9.1386 135.67 0.0150 0.000 38 47 0.14407 39 47 0.19376 39 48 -0.15188 40 47 0.12342 40 48 -0.12644 42 48 0.27727 44 48 0.51222 PT3124S Sat Oct 1 13:27:19 2022 -19.13001 -19.12941 -19.12778 -19.12606 -19.12406 -19.11961 -19.11634 -19.11452 -19.11402 -1.02882 -1.02252 -1.01866 -1.01297 -1.01064 -1.00567 -1.00096 -0.99553 -0.99103 -0.54565 -0.54304 -0.53980 -0.53093 -0.52884 -0.52721 -0.52499 -0.52401 -0.52020 -0.44050 -0.42729 -0.42230 -0.40315 -0.40160 -0.39562 -0.38812 -0.38326 -0.36972 -0.33060 -0.33002 -0.32829 -0.32525 -0.32444 -0.31970 -0.31722 -0.31583 -0.31520 0.00462 0.03494 0.04643 0.05899 0.07012 0.07787 0.09211 0.10427 0.10802 0.12086 0.12738 0.13291 0.13707 0.14226 0.15165 0.15837 0.16598 0.16693 0.17137 0.17866 0.18731 0.19249 0.20136 0.20352 0.20850 0.21582 0.21757 0.22562 0.23439 0.24074 0.24180 0.25139 0.25949 0.26328 0.26991 0.27313 0.27447 0.28080 0.28281 0.28635 0.29027 0.29635 0.30534 0.30904 0.36330 0.36792 0.37842 0.40642 0.42269 0.43588 0.44687 0.47713 0.48167 0.50072 0.50362 0.51802 0.52988 0.54311 0.55644 0.56117 0.56927 0.57361 0.58224 0.58824 0.61270 0.62660 0.62913 0.66038 0.66722 0.67842 0.68034 0.70668 0.90457 0.93475 0.95244 0.95895 0.96640 0.98230 0.98799 0.99714 1.00545 1.02382 1.03559 1.04374 1.04956 1.05610 1.06103 1.06846 1.07726 1.08556 1.08973 1.09744 1.09995 1.10410 1.10935 1.12686 1.13227 1.15656 1.15875 1.23529 1.23848 1.25082 1.25921 1.27180 1.29507 1.29772 1.30926 1.32783 1.33258 1.34132 1.35421 1.36516 1.38596 1.39713 1.40357 1.42792 1.43605 1.44881 1.45510 1.46703 1.48030 1.49711 1.53492 1.53752 1.55556 1.57323 1.58111 1.60322 1.60812 1.61872 1.63959 1.65844 1.66896 1.68532 1.69110 1.72516 1.74193 1.75374 1.77001 1.77673 1.79862 1.81199 1.84169 1.86182 2.02050 2.02651 2.04985 2.05903 2.06513 2.16494 2.18229 2.21043 2.25394 2.29917 2.31026 2.33225 2.34925 2.37079 2.38000 2.43371 2.43960 2.46423 2.52447 2.53640 2.56829 2.59019 2.60941 2.68487 2.68524 2.70105 2.71962 2.72674 2.73681 2.74626 2.75670 2.77011 2.80801 2.83501 2.84424 2.88923 3.06854 3.07005 3.08867 3.09507 3.09792 3.11104 3.11766 3.11997 3.12983 3.13820 3.14242 3.15386 3.16148 3.16384 3.16957 3.19040 3.19388 3.21848 3.29643 3.30534 3.31129 3.32441 3.32829 3.34835 3.35454 3.36283 3.39983 3.68705 3.69605 3.70026 3.71718 3.72250 3.73170 3.73914 3.76813 3.83883 3.90301 3.91447 3.92121 3.92460 3.93656 3.94099 3.95462 3.95999 3.97541 5.00060 5.00854 5.01456 5.02151 5.02388 5.03786 5.04692 5.07530 5.14364 5.33029 5.37219 5.40381 5.43359 5.43626 5.44613 5.46562 5.49083 5.51824 5.65235 5.65582 5.66627 5.67362 5.67734 5.69450 5.71674 5.75178 5.81466 49.86802 49.87795 49.90446 49.91557 49.92448 49.93013 49.94084 49.95218 49.98491 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 -0.740564 0.318756 0.413930 0.370359 0.368742 0.354364 -0.747347 0.391987 -0.780772 0.344359 0.381508 0.434361 -0.762056 0.411800 -0.729531 0.365711 -0.770324 0.399509 -0.765941 0.356772 0.409771 -0.725980 0.388828 0.321529 -0.724281 0.395064 0.319447 -0.00000 2.9473 0.5104 4.7635 5.6248 -49.6673 -57.6760 -73.3214 -5.5004 -9.8500 4.2185 10.5543 2.5456 -13.0998 -5.5004 -9.8500 4.2185 97.5605 20.2908 3.8171 -17.1116 22.5059 41.1155 9.4217 -20.4552 30.7790 15.4785 -1271.7066 -654.3614 -664.9318 -83.2377 -122.9097 -39.5153 21.3130 -35.3863 0.7686 -437.4722 -307.3715 -217.7309 78.0282 -24.5625 -9.6566 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF87 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3272539 RMSD=7.487e-09 PG=C01 [X(H18O9)] 0 2.7541069848 0.3295862646 2.4149393469 0 3.2889395239 1.0974988442 2.1785345521 0 1.8417053973 0.6800594077 2.5445808408 0 -1.6517633821 1.5274522097 -0.1447324191 0 -1.3111265222 -0.5080048528 0.5175055335 0 0.0537791546 3.4176903966 -0.0583099841 0 1.039119431 0.8205171126 -1.7095129217 0 0.249352918 0.3929739065 -2.0977093672 0 1.8818612374 -1.0145344033 0.1962505741 0 2.3811871111 -1.8192523263 0.0113575389 0 1.4048494749 0.1494850198 -1.0966552978 0 2.3168660041 -0.5835409294 0.9689314392 0 -0.8166125841 -1.2460399572 0.9371293596 0 0.1146253634 -1.1477106135 0.6479239581 0 -2.2883629033 0.8044713841 -0.3063563323 0 -2.0677514326 0.4824108064 -1.2021571381 0 -0.0789807162 2.4830598771 0.1403243991 0 0.39209815 1.9731868569 -0.5643530531 0 -1.3104812182 -0.4354919694 -2.6287625983 0 -1.6161877601 -0.4720743535 -3.5431016558 0 -1.3549348651 -1.3557093304 -2.2812870897 0 -1.3587571271 -2.8518936932 -1.2961768102 0 -1.2225178221 -2.4071859084 -0.4308939189 0 -2.2504960348 -3.2190157919 -1.2528657319 0 0.114534285 1.1079958751 2.5597404022 0 0.0585065292 1.6658833245 1.7556967536 0 -0.2828851351 0.2658952963 2.280579486 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7541,.3296,2.4149;3.2889,1.0975,2.1785;1.8417,.6801,2.5446;-1.6518,1.5275,-.1447;-1.3111,-.508,.5175;.0538,3.4177,-.0583;1.0391,.8205,-1.7095;.2494,.393,-2.0977;1.8819,-1.0145,.1963;2.3812,-1.8193,.0114;1.4048,.1495,-1.0967;2.3169,-.5835,.9689;-.8166,-1.246,.9371;.1146,-1.1477,.6479;-2.2884,.8045,-.3064;-2.0678,.4824,-1.2022;-.079,2.4831,.1403;.3921,1.9732,-.5644;-1.3105,-.4355,-2.6288;-1.6162,-.4721,-3.5431;-1.3549,-1.3557,-2.2813;-1.3588,-2.8519,-1.2962;-1.2225,-2.4072,-.4309;-2.2505,-3.219,-1.2529;.1145,1.108,2.5597;.0585,1.6659,1.7557;-.2829,.2659,2.2806; 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 CONF87 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 45 608.5109522726 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) -0.0266576924 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965206 0.000000 0.985959 1.550075 0.000000 5.234357 5.476584 4.489410 0.000000 4.563764 5.147550 3.932033 2.167413 0.000000 4.790106 4.566511 4.179276 2.547419 4.195904 0.000000 4.493696 4.500591 4.331419 3.192044 3.499748 3.231513 0.000000 5.161570 5.293553 4.916184 2.952186 3.175879 3.653260 0.978377 0.000000 2.736796 3.220249 2.896190 4.366288 3.248838 4.801177 2.776610 3.147764 0.000000 3.245579 3.745412 3.599280 5.243042 3.950789 5.731252 3.425044 3.726503 0.964926 0.000000 3.766196 3.895561 3.705530 3.485374 3.227125 3.685745 0.979611 1.548085 1.803909 2.461068 0.000000 1.765197 2.287785 2.074882 4.631043 3.656750 4.710270 3.282999 3.825242 0.985911 1.564630 2.373973 0.000000 4.173315 4.887619 3.655190 3.091951 0.982509 4.847562 3.836550 3.610110 2.807892 3.378098 3.319437 3.202906 0.000000 3.503086 4.178517 3.149739 3.302261 1.568120 4.620103 3.207198 3.151248 1.828898 2.448160 2.528033 2.295909 0.980057 0.000000 5.749562 6.112843 5.020038 0.976771 1.832030 3.517964 3.611266 3.133413 4.577354 5.365591 3.833197 4.976050 2.813699 3.239756 0.000000 6.029682 6.364083 5.418576 1.543796 2.123828 3.798045 3.166129 2.485756 4.449250 5.153962 3.490119 5.007469 3.021496 3.292850 0.977165 0.000000 4.223471 4.173364 3.566552 1.862281 3.256826 0.964684 2.726920 3.079782 4.010136 4.957716 3.029429 3.978783 3.883965 3.671190 2.810436 3.124110 0.000000 4.142064 4.084355 3.665925 2.133572 3.198078 1.567523 1.748907 2.206497 3.424090 4.320939 2.152882 3.548598 3.752180 3.359555 2.935529 2.946195 0.989169 0.000000 6.522664 6.827506 6.159888 3.184341 3.147104 4.828607 2.818369 1.844304 4.301981 4.744833 3.172156 5.111063 3.690051 3.643468 2.808440 1.857742 4.207420 3.600319 0.000000 7.432388 7.698114 7.095373 3.943131 4.072209 5.482958 3.476132 2.513505 5.149113 5.516165 3.936763 5.986633 4.616364 4.584419 3.543714 2.568068 4.966231 4.345740 0.964785 0.000000 6.463667 6.890124 6.136112 3.600777 2.924682 5.450821 3.285481 2.380196 4.090409 4.407913 3.359371 4.964100 3.264969 3.283770 3.072136 2.247513 4.714701 4.132982 0.984640 1.562447 0.000000 6.388259 7.019431 6.121199 4.537659 2.964039 6.544865 4.405367 3.709129 4.013083 4.094286 4.084802 4.877125 2.803630 2.975672 3.900374 3.410146 5.671251 5.184830 2.759912 3.283060 1.791375 0.000000 5.603770 6.280540 5.270104 3.968314 2.124665 5.974691 4.143421 3.575692 3.459763 3.678035 3.725971 4.220477 1.839703 2.130276 3.386189 3.107899 5.054550 4.670381 2.953970 3.685847 2.132391 0.982365 0.000000 7.147826 7.816147 6.809515 4.910743 3.371381 7.126185 5.229524 4.473195 4.902658 5.001009 4.973203 5.722142 3.277916 3.673841 4.133493 3.706282 6.258604 5.866543 3.244183 3.632247 2.309024 0.965325 1.546430 0.000000 2.755764 3.197230 1.779460 3.257288 2.968954 3.491786 4.377674 4.713944 3.635198 4.494525 3.994106 3.200349 3.006890 2.956899 3.752406 4.393814 2.789592 3.253545 5.597641 6.537331 5.627142 5.720088 4.805008 6.233166 0.000000 3.080025 3.307197 2.184945 2.560433 2.852157 2.521799 3.699179 4.062691 3.597379 4.536930 3.499716 3.283153 3.148838 3.024338 3.240662 3.830206 1.815519 2.363969 5.051078 5.954219 5.236896 5.633194 4.797092 6.184269 0.980237 0.000000 3.040630 3.668775 2.180622 3.057367 2.182804 3.939233 4.239828 4.412351 3.266505 4.073633 3.777263 3.033260 2.091811 2.195873 3.317264 3.919449 3.088379 3.385866 5.064537 6.019764 4.958782 4.865315 3.921780 5.338664 0.972114 1.533629 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:-3.4761,-1.1462,.317;-3.9218,-.6178,.9906;-3.1509,-.4955,-.3486;.5232,2.0485,-.7775;.6215,-.0372,-1.3587;-1.2781,3.0935,.6897;.2725,.6128,2.0624;1.1825,.5907,1.7036;-.8821,-1.6808,1.0062;-.7483,-2.5759,1.3409;-.1252,-.2349,1.7747;-1.8504,-1.5791,.8514;.3076,-.9652,-1.4344;-.0863,-1.1901,-.5656;1.2932,1.663,-1.2386;1.9125,1.4262,-.5208;-.9848,2.2641,.2937;-.5796,1.7298,1.0209;2.8077,.5243,.8343;3.6489,.7534,1.2476;2.9377,-.3495,.3996;2.8122,-1.8629,-.5506;1.9533,-1.6479,-.976;3.457,-1.8588,-1.269;-2.2841,.5584,-1.4907;-1.8954,1.2138,-.874;-1.5303,-.0092,-1.7242; 0.9432052 0.5700303 0.5129303 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= 7.86D-05 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.334308183243 -688.351893472900 -0.017585289656 -688.351972313076 -0.000078840177 -688.351987463924 -0.000015150847 -688.351995473210 -0.000008009286 -688.351995531630 -0.000000058421 -688.351995547716 -0.000000016086 -688.351995548067 -0.000000000351 -688.351995548 8 6.858919469998e+02 -2.844238123774e+03 8.615002280859e+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. PT919.100S Sat Oct 1 13:29:14 2022 -19.12963 -19.12909 -19.12743 -19.12576 -19.12381 -19.11942 -19.11588 -19.11438 -19.11396 -1.02778 -1.02152 -1.01768 -1.01188 -1.00949 -1.00443 -0.99977 -0.99447 -0.98974 -0.54455 -0.54194 -0.53866 -0.52969 -0.52766 -0.52593 -0.52389 -0.52281 -0.51906 -0.44051 -0.42723 -0.42233 -0.40330 -0.40176 -0.39584 -0.38827 -0.38324 -0.36990 -0.33089 -0.33024 -0.32847 -0.32545 -0.32459 -0.31987 -0.31741 -0.31590 -0.31540 0.00373 0.03338 0.04460 0.05759 0.06844 0.07611 0.09100 0.10271 0.10732 0.11989 0.12581 0.13172 0.13590 0.14104 0.15004 0.15644 0.16392 0.16516 0.16986 0.17587 0.18448 0.18950 0.19820 0.20094 0.20492 0.21317 0.21387 0.22015 0.22966 0.23548 0.23876 0.24688 0.25667 0.26070 0.26675 0.26930 0.27053 0.27718 0.27825 0.28303 0.28687 0.29294 0.29739 0.30101 0.34333 0.35650 0.36409 0.37663 0.40307 0.42022 0.43096 0.45784 0.46340 0.47256 0.48619 0.48807 0.50054 0.51209 0.51759 0.52508 0.53685 0.54002 0.54541 0.54926 0.55931 0.56460 0.57213 0.57574 0.58532 0.59368 0.61398 0.62106 0.62782 0.63934 0.65776 0.67109 0.68141 0.68382 0.70177 0.70452 0.71653 0.73058 0.73367 0.73715 0.75086 0.75847 0.76714 0.77795 0.79183 0.79700 0.82603 0.83186 0.84929 0.85426 0.85615 0.86020 0.86373 0.87399 0.87736 0.89684 0.89979 0.91289 0.91755 0.92491 0.93476 0.94252 0.94442 0.95131 0.95838 0.96452 0.97712 0.98091 0.98162 0.99484 1.00709 1.01147 1.01707 1.02153 1.03352 1.04662 1.05114 1.05218 1.06250 1.06662 1.08545 1.08770 1.09265 1.09981 1.10790 1.11976 1.13031 1.13459 1.13999 1.14885 1.16413 1.16767 1.18048 1.19161 1.20934 1.21583 1.22201 1.22888 1.24219 1.25975 1.26098 1.27488 1.28030 1.29591 1.30377 1.31349 1.32340 1.32813 1.34990 1.37132 1.37583 1.38235 1.39317 1.40536 1.41119 1.41894 1.42981 1.43986 1.46948 1.48155 1.49510 1.51515 1.52022 1.53187 1.53634 1.54806 1.55877 1.56760 1.58591 1.60309 1.60319 1.61247 1.64173 1.66235 1.69149 1.71566 1.72643 1.74315 1.75164 1.78531 1.79746 1.85481 1.85641 1.89048 1.91570 1.93318 1.96865 2.01705 2.04367 2.05286 2.06323 2.10754 2.11405 2.15149 2.19557 2.20161 2.24097 2.27041 2.28077 2.30580 2.31859 2.32812 2.34698 2.69726 2.71295 2.71591 2.72486 2.74022 2.74731 2.75769 2.77714 2.79645 2.80043 2.84490 2.84716 2.86692 2.88508 2.95556 2.98130 2.99293 3.05845 3.10203 3.13007 3.13235 3.15077 3.15723 3.16885 3.18809 3.20700 3.22149 3.25058 3.26466 3.26932 3.27837 3.28943 3.30550 3.31779 3.33568 3.35556 3.36220 3.37134 3.38822 3.39567 3.40575 3.41654 3.42187 3.44377 3.45043 3.45340 3.45934 3.47568 3.47997 3.48283 3.49903 3.50467 3.51468 3.52940 3.54640 3.55153 3.55917 3.56591 3.57382 3.59331 3.61606 3.62028 3.74791 3.80824 3.81503 3.83514 3.84200 3.84863 3.93108 3.94738 3.97207 4.00053 4.01358 4.01669 4.04541 4.04949 4.05705 4.10887 4.11932 4.13079 4.14536 4.15641 4.15852 4.16534 4.20118 4.21504 4.22875 4.23199 4.25032 4.28361 4.32948 4.34126 4.34998 4.35957 4.37669 4.39208 4.40128 4.43479 4.45486 4.63502 4.64248 4.64780 4.64842 4.65868 4.70714 4.73246 4.76377 4.81575 4.84223 4.85732 4.86217 4.87079 4.87887 4.90285 4.92008 4.93201 4.95255 5.01730 5.02094 5.04596 5.04857 5.06813 5.07017 5.15421 5.16268 5.16669 5.17361 5.17993 5.19203 5.20203 5.21020 5.22795 5.25840 5.26287 5.27526 5.27908 5.29542 5.29988 5.30678 5.31801 5.32363 5.33991 5.34795 5.35514 5.36597 5.38079 5.38633 5.39218 5.39337 5.39998 5.42075 5.42401 5.43209 5.44068 5.45281 5.47098 5.48370 5.49710 5.50439 5.53089 5.54659 5.56048 5.56405 5.57732 5.58574 5.59419 5.59562 5.60859 5.60889 5.61254 5.63854 5.65706 5.66104 5.70309 5.70867 5.72617 5.73959 5.74951 5.76978 5.77561 5.78951 5.80107 5.82065 5.85054 5.86753 5.90653 5.91086 5.93145 5.94688 6.92915 6.93991 6.95834 6.97056 6.98262 6.99406 7.00481 7.01614 7.02250 7.03170 7.04497 7.05064 7.05240 7.07505 7.09022 7.10518 7.12979 7.17133 14.35927 14.36301 14.36963 14.37402 14.37768 14.38088 14.38456 14.38919 14.39065 14.39474 14.39741 14.40602 14.40783 14.41497 14.43297 14.43469 14.44276 14.45527 14.45858 14.46525 14.46677 14.47222 14.47696 14.48900 14.50826 14.52159 14.54508 14.66936 14.67605 14.67712 14.68477 14.68983 14.69639 14.70581 14.71885 14.82464 15.05741 15.06499 15.06599 15.06734 15.06867 15.07618 15.08300 15.08803 15.09333 50.01073 50.01800 50.02277 50.03598 50.04420 50.05516 50.06599 50.08621 50.10388 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 -0.800948 0.291125 0.487934 0.380092 0.468121 0.314093 -0.843399 0.414631 -0.773354 0.302971 0.428448 0.475615 -0.931772 0.492162 -0.786785 0.379179 -0.750145 0.450444 -0.721807 0.308261 0.441346 -0.779008 0.474195 0.293948 -0.755984 0.412455 0.328181 -0.00000 2.8139 0.4186 4.5831 5.3942 -49.1955 -56.9474 -72.1998 -5.3117 -9.3812 4.0515 10.2520 2.5001 -12.7522 -5.3117 -9.3812 4.0515 94.7117 19.2141 3.1283 -17.2406 21.0523 39.8911 8.9926 -19.4070 30.1392 15.0055 -1265.3418 -650.2619 -655.1489 -78.8655 -117.2667 -39.6446 19.3707 -34.2280 1.5081 -430.1528 -304.6625 -215.4763 75.3778 -23.4777 -8.6372 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF87 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3519955 RMSD=8.561e-09 Dipole=0.5307753,0.050638,-2.0541902 Quadrupole=0.8065769,6.9420284,-7.7486053,5.7820538,7.4818096,2.2769435 PG=C01 [X(H18O9)] 0 2.7541069848 0.3295862646 2.4149393469 0 3.2889395239 1.0974988442 2.1785345521 0 1.8417053973 0.6800594077 2.5445808408 0 -1.6517633821 1.5274522097 -0.1447324191 0 -1.3111265222 -0.5080048528 0.5175055335 0 0.0537791546 3.4176903966 -0.0583099841 0 1.039119431 0.8205171126 -1.7095129217 0 0.249352918 0.3929739065 -2.0977093672 0 1.8818612374 -1.0145344033 0.1962505741 0 2.3811871111 -1.8192523263 0.0113575389 0 1.4048494749 0.1494850198 -1.0966552978 0 2.3168660041 -0.5835409294 0.9689314392 0 -0.8166125841 -1.2460399572 0.9371293596 0 0.1146253634 -1.1477106135 0.6479239581 0 -2.2883629033 0.8044713841 -0.3063563323 0 -2.0677514326 0.4824108064 -1.2021571381 0 -0.0789807162 2.4830598771 0.1403243991 0 0.39209815 1.9731868569 -0.5643530531 0 -1.3104812182 -0.4354919694 -2.6287625983 0 -1.6161877601 -0.4720743535 -3.5431016558 0 -1.3549348651 -1.3557093304 -2.2812870897 0 -1.3587571271 -2.8518936932 -1.2961768102 0 -1.2225178221 -2.4071859084 -0.4308939189 0 -2.2504960348 -3.2190157919 -1.2528657319 0 0.114534285 1.1079958751 2.5597404022 0 0.0585065292 1.6658833245 1.7556967536 0 -0.2828851351 0.2658952963 2.280579486