Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF38 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:-.8434,-2.292,.4891;-1.1141,-3.2148,.5112;-.8502,-1.9824,1.4277;-1.8163,.339,-1.0415;.1476,-1.625,3.2803;.5643,-.5834,-3.5878;.9989,2.2316,-1.5626;.9283,1.4117,-2.0854;-.2544,1.1782,2.0251;.6288,1.0507,1.5785;.1141,2.3233,-1.1719;-.123,1.8808,2.6702;-.7187,-1.3204,2.9898;-.5719,-.3841,2.7312;-1.8031,-.5353,-1.4772;-1.5609,-1.1611,-.769;.6082,-.3166,-2.6647;-.308,-.4215,-2.307;1.9922,.8397,.6744;1.7445,1.3844,-.1002;1.9331,-.0823,.3405;1.7055,-1.6782,-.4435;.8539,-1.9762,-.0693;1.4525,-1.3106,-1.3086;-1.5368,1.9491,-.2555;-2.2641,2.5552,-.0851;-1.1605,1.7233,.6234; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211472/Gau-8750.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211472/" 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 CONF38 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 3 4 4 5 6 7 7 7 8 9 9 9 9 10 11 13 15 15 17 17 19 19 21 22 22 25 25 2 3 16 23 13 15 25 13 17 8 11 20 17 10 12 14 27 19 25 14 16 18 18 24 20 21 22 23 24 26 27 0.962 0.9883 1.8375 1.8145 1.7018 0.9768 1.8134 0.9631 0.9619 0.9749 0.9716 1.8473 1.8507 0.998 0.9628 1.7436 1.7559 1.6494 1.9249 0.9824 0.9756 1.7137 0.9891 1.8814 0.9787 0.9823 1.7926 0.9768 0.9734 0.9619 0.9823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 16 8 8 11 7 10 10 10 12 12 14 7 3 3 5 4 4 16 6 6 6 8 8 18 10 10 20 21 21 23 17 4 4 4 11 11 26 1 1 1 1 1 1 7 7 7 8 9 9 9 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 24 25 25 25 25 25 25 3 16 23 16 23 23 11 20 20 17 12 14 27 14 27 27 25 5 14 14 16 18 18 8 18 24 18 24 24 20 21 21 23 24 24 22 11 26 27 26 27 27 106.0643 119.7515 115.9269 117.0501 104.1343 92.7196 103.2387 93.9028 95.3094 164.9592 105.8021 103.1733 97.9962 114.0422 112.252 120.4998 162.5803 102.9052 98.0869 104.2666 104.7002 99.6939 100.2291 124.5646 105.975 124.451 98.3949 100.9624 95.6839 98.8287 104.873 103.7771 102.4016 94.9044 103.2404 163.0837 95.6511 121.3106 104.051 127.6071 98.1734 106.0161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 15 9 9 1 15 7 19 1 9 1 15 9 9 1 15 7 19 1 9 3 4 10 14 16 18 20 21 23 27 3 4 10 14 16 18 20 21 23 27 13 25 19 13 15 17 19 22 22 25 13 25 19 13 15 17 19 22 22 25 7 3 1 15 9 10 16 4 9 1 7 3 1 15 9 10 16 4 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.8869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5159 177.0419 172.3899 177.9923 172.0172 169.8221 174.1671 175.111 174.3917 182.9259 170.3339 174.0028 175.1186 171.3628 179.3069 181.6382 175.5399 188.2956 189.2432 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2 2 16 16 23 23 2 2 3 3 23 23 2 2 3 3 16 16 8 8 11 11 10 10 12 12 27 27 12 12 14 14 27 27 10 10 10 12 12 12 14 14 14 4 4 4 16 16 16 16 16 16 18 18 18 11 20 8 20 7 7 7 7 7 7 6 8 18 10 10 20 20 21 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 7 7 7 7 8 8 8 11 11 11 17 17 17 19 19 19 19 22 22 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 13 13 13 13 13 13 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 25 25 25 25 25 25 8 8 11 11 17 17 17 25 25 25 24 24 24 22 22 22 22 24 24 5 14 5 14 5 14 4 18 4 18 4 18 21 24 21 24 21 24 10 21 10 21 3 5 3 5 3 5 20 21 20 21 20 21 4 11 26 4 11 26 4 11 26 6 8 24 6 8 24 11 26 27 11 26 27 17 17 25 25 6 18 24 4 26 27 22 22 22 23 24 23 24 17 17 82.0206 -171.9447 -138.6864 -32.6516 -40.5516 65.4832 149.6623 -109.0215 16.1557 117.4719 -89.7282 11.588 -157.4664 106.1067 -39.4908 -135.9177 78.4398 -17.9872 -109.8766 -3.8763 -6.5109 99.4894 -65.8665 38.131 179.772 -76.2305 39.7485 143.746 -97.3755 156.5437 140.6346 34.5538 17.7433 -88.3375 79.0967 -17.1979 -150.2763 -171.2282 92.4772 -40.6012 -29.0228 -125.3174 101.6042 -132.6772 -2.4157 98.8265 121.0718 -108.6667 -7.4245 104.7028 -114.5219 5.6815 3.1935 143.9687 -95.8278 -49.3447 47.0474 49.5905 -45.6932 162.0032 45.9312 -51.5707 -44.7124 177.946 60.3984 -155.7621 57.76 -41.9535 -1.369 102.7451 -103.0798 1.0343 -51.641 52.3416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 615.7094227262 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.61D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 26 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00181 0.00315 0.00434 0.00449 0.00480 0.00529 0.00685 0.00768 0.00954 0.01003 0.01183 0.01251 0.01441 0.01686 0.01792 0.02342 0.02651 0.02690 0.03430 0.03641 0.03899 0.03988 0.04088 0.04216 0.04488 0.04638 0.04789 0.05013 0.05070 0.05119 0.05225 0.05315 0.05620 0.05729 0.05798 0.05891 0.06071 0.06115 0.06214 0.06385 0.06446 0.06498 0.06646 0.06825 0.07067 0.07149 0.07613 0.07741 0.07999 0.08904 0.09048 0.09510 0.09602 0.12178 0.13117 0.16067 0.38890 0.41097 0.41656 0.45497 0.47285 0.47926 0.48904 0.49179 0.49493 0.50028 0.51149 0.51734 0.53454 0.54834 0.54965 0.55052 0.55058 0.59518 -7.48333786e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 1.82366 1.86613 3.45284 3.44544 3.29744 1.85021 3.46173 1.82407 1.82324 1.84791 1.84657 3.49931 3.50798 1.87632 1.82424 3.32651 3.37348 3.24522 3.52738 1.86054 1.85096 3.30467 1.86931 3.54171 1.85430 1.85774 3.43490 1.85062 1.84639 1.82332 1.85884 1.85476 2.07799 2.10884 1.92186 1.94609 1.53983 1.81275 1.64926 1.65914 2.88600 1.85348 1.90808 1.71354 2.02471 2.01726 1.91657 2.90562 1.91698 1.76966 1.83592 1.83296 1.77889 1.77982 2.19522 1.85599 2.19943 1.67134 1.75122 1.63532 1.72255 1.85198 1.80850 1.80759 1.66102 1.81315 2.87242 1.58084 2.12655 1.86902 2.22054 1.76022 1.85632 3.01796 3.13289 3.06861 3.01042 3.10933 2.94040 2.96069 3.03379 3.06576 2.99600 3.13239 3.00878 3.00888 3.14376 3.03270 3.12135 3.16912 3.04756 3.24651 3.33172 1.22873 -3.13205 -2.76911 -0.84670 -1.13007 0.79233 2.55344 -1.90331 0.37536 2.20180 -1.57067 0.25577 -2.78378 1.79969 -0.55370 -2.25341 1.36616 -0.33356 -2.01137 -0.13975 -0.19604 1.67557 -0.85663 1.13097 -2.97443 -0.98683 0.98141 2.96901 -1.75596 2.67878 2.27545 0.42700 0.31562 -1.53283 1.31587 -0.28072 -2.63365 -3.03137 1.65521 -0.69772 -0.64057 -2.23716 1.69309 -2.33168 -0.05539 1.69543 2.08193 -1.92497 -0.17415 1.85963 -2.06229 0.10045 0.03590 2.39717 -1.72327 -0.83661 0.84498 1.09674 -0.57714 2.81599 0.81038 -0.84480 -0.99628 2.98154 0.88038 -2.70398 0.95855 -0.72652 0.01743 1.84842 -1.75726 0.07373 -0.92499 0.91402 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00083 0.00045 0.00109 -0.00135 -0.00006 -0.00289 -0.00113 0.00393 0.00289 0.00144 0.00021 0.00205 -0.00331 -0.00260 -0.00186 0.00225 0.00025 0.00010 0.00018 0.00062 0.00069 0.00113 -0.00119 0.00053 -0.00001 0.00000 0.00011 0.00044 -0.00005 -0.00001 0.00009 -0.00001 0.00000 -0.00002 -0.00001 -0.00007 0.00019 0.00001 0.00000 0.00018 0.00007 0.00005 0.00003 -0.00003 -0.00001 -0.00004 0.00001 0.00028 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00005 0.00055 -0.00001 -0.00002 -0.00031 -0.00031 0.00004 0.00025 0.00036 -0.00017 -0.00008 0.00015 -0.00015 0.00029 -0.00001 -0.00025 -0.00049 0.00037 0.00020 0.00006 0.00001 0.00000 0.00010 0.00063 -0.00002 -0.00029 0.00006 -0.00019 -0.00038 -0.00015 -0.00012 -0.00002 0.00048 0.00003 0.00003 0.00021 0.00008 0.00010 0.00041 -0.00057 0.00013 -0.00000 -0.00004 0.00004 -0.00004 0.00006 -0.00007 0.00012 0.00005 -0.00018 -0.00001 -0.00028 -0.00008 -0.00005 0.00024 0.00030 0.00017 0.00012 -0.00002 0.00002 0.00000 -0.00000 -0.00109 -0.00080 -0.00039 -0.00011 -0.00087 -0.00058 0.00013 0.00018 -0.00033 -0.00027 0.00011 0.00017 0.00055 0.00041 0.00025 0.00012 0.00009 -0.00005 -0.00009 -0.00023 -0.00001 -0.00016 0.00031 0.00091 0.00004 0.00064 0.00013 0.00072 -0.00004 0.00002 -0.00035 -0.00029 -0.00008 -0.00002 0.00006 -0.00008 0.00045 -0.00011 -0.00024 0.00028 0.00004 -0.00009 0.00043 -0.00076 -0.00003 -0.00023 -0.00080 -0.00007 -0.00027 0.00034 -0.00032 0.00018 0.00024 -0.00042 0.00008 -0.00055 -0.00011 0.00121 0.00086 0.00033 0.00003 0.00043 -0.00102 -0.00085 -0.00058 0.00050 0.00002 0.00004 -0.00008 -0.00000 0.00014 0.00022 -0.00034 0.00018 1.82365 1.86613 3.45295 3.44588 3.29738 1.85020 3.46182 1.82407 1.82324 1.84789 1.84656 3.49924 3.50817 1.87633 1.82425 3.32669 3.37355 3.24526 3.52740 1.86051 1.85095 3.30463 1.86931 3.54199 1.85430 1.85774 3.43488 1.85060 1.84637 1.82332 1.85884 1.85480 2.07854 2.10882 1.92184 1.94577 1.53952 1.81279 1.64951 1.65949 2.88583 1.85341 1.90823 1.71339 2.02500 2.01726 1.91632 2.90513 1.91735 1.76986 1.83598 1.83297 1.77889 1.77992 2.19585 1.85597 2.19914 1.67140 1.75103 1.63494 1.72240 1.85186 1.80849 1.80808 1.66105 1.81318 2.87263 1.58092 2.12665 1.86942 2.21997 1.76034 1.85632 3.01792 3.13293 3.06857 3.01048 3.10926 2.94052 2.96074 3.03361 3.06575 2.99572 3.13231 3.00873 3.00912 3.14406 3.03287 3.12146 3.16910 3.04758 3.24652 3.33172 1.22764 -3.13285 -2.76950 -0.84681 -1.13094 0.79176 2.55357 -1.90312 0.37503 2.20153 -1.57055 0.25594 -2.78324 1.80010 -0.55344 -2.25329 1.36624 -0.33361 -2.01146 -0.13998 -0.19606 1.67542 -0.85631 1.13189 -2.97439 -0.98619 0.98154 2.96973 -1.75600 2.67880 2.27510 0.42672 0.31554 -1.53284 1.31593 -0.28080 -2.63321 -3.03149 1.65497 -0.69744 -0.64053 -2.23726 1.69352 -2.33244 -0.05543 1.69520 2.08113 -1.92505 -0.17442 1.85997 -2.06261 0.10063 0.03614 2.39675 -1.72319 -0.83715 0.84487 1.09796 -0.57628 2.81633 0.81041 -0.84436 -0.99730 2.98070 0.87979 -2.70348 0.95857 -0.72648 0.01734 1.84842 -1.75712 0.07395 -0.92532 0.91420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001308 0.000265 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.734856e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 3 4 4 5 6 7 7 7 8 9 9 9 9 10 11 13 15 15 17 17 19 19 21 22 22 25 25 2 3 16 23 13 15 25 13 17 8 11 20 17 10 12 14 27 19 25 14 16 18 18 24 20 21 22 23 24 26 27 0.965 0.9875 1.8272 1.8232 1.7449 0.9791 1.8319 0.9653 0.9648 0.9779 0.9772 1.8518 1.8563 0.9929 0.9653 1.7603 1.7852 1.7173 1.8666 0.9846 0.9795 1.7488 0.9892 1.8742 0.9813 0.9831 1.8177 0.9793 0.9771 0.9649 0.9837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 16 8 8 11 7 10 10 10 12 12 14 7 3 3 5 4 4 16 6 6 6 8 8 18 10 10 20 21 21 23 17 4 4 4 11 11 26 1 1 1 1 1 1 7 7 7 8 9 9 9 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 24 25 25 25 25 25 25 3 16 23 16 23 23 11 20 20 17 12 14 27 14 27 27 25 5 14 14 16 18 18 8 18 24 18 24 24 20 21 21 23 24 24 22 11 26 27 26 27 27 106.2697 119.0598 120.8275 110.1144 111.5026 88.2256 103.8629 94.4956 95.0616 165.3558 106.1969 109.3251 98.1785 116.0075 115.5807 109.8116 166.4798 109.8348 101.3939 105.1905 105.021 101.9228 101.9761 125.777 106.3406 126.0181 95.7605 100.3376 93.6972 98.6951 106.1106 103.6196 103.5675 95.1697 103.8857 164.5777 90.5756 121.8426 107.0868 127.2276 100.853 106.3594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 1 15 9 9 1 15 7 19 1 9 1 15 9 9 1 15 7 19 1 3 4 10 14 16 18 20 21 23 27 3 4 10 14 16 18 20 21 23 13 25 19 13 15 17 19 22 22 25 13 25 19 13 15 17 19 22 22 7 3 1 15 9 10 16 4 9 1 7 3 1 15 9 10 16 4 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.9166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5014 175.8186 172.4845 178.1516 168.4724 169.635 173.8231 175.6551 171.6583 179.4729 172.3905 172.396 180.1243 173.7609 178.8399 181.5772 174.6124 186.0116 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 2 16 16 23 23 2 2 3 3 23 23 2 2 3 3 16 16 8 8 11 11 10 10 12 12 27 27 12 12 14 14 27 27 10 10 10 12 12 12 14 14 14 4 4 4 16 16 16 16 16 16 18 18 18 11 20 8 20 7 7 7 7 7 7 6 8 18 10 10 20 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 7 7 7 7 8 8 8 11 11 11 17 17 17 19 19 19 19 22 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 13 13 13 13 13 13 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 25 25 25 25 25 25 8 8 11 11 17 17 17 25 25 25 24 24 24 22 22 22 22 24 5 14 5 14 5 14 4 18 4 18 4 18 21 24 21 24 21 24 10 21 10 21 3 5 3 5 3 5 20 21 20 21 20 21 4 11 26 4 11 26 4 11 26 6 8 24 6 8 24 11 26 27 11 26 27 17 17 25 25 6 18 24 4 26 27 22 22 22 23 24 23 24 17 70.4011 -179.4531 -158.6582 -48.5124 -64.7484 45.3973 146.3011 -109.0515 21.5063 126.1537 -89.9927 14.6547 -159.499 103.1145 -31.7246 -129.1111 78.275 -19.1115 -115.2429 -8.0072 -11.2325 96.0032 -49.081 64.8001 -170.4221 -56.541 56.2307 170.1118 -100.609 153.4829 130.3737 24.4656 18.0836 -87.8245 75.394 -16.0843 -150.8972 -173.685 94.8368 -39.9761 -36.7018 -128.1801 97.007 -133.5955 -3.1739 97.1408 119.2856 -110.2928 -9.9781 106.549 -118.1606 5.7556 2.0572 137.3476 -98.7361 -47.9339 48.4136 62.8388 -33.0679 161.3444 46.4315 -48.4032 -57.0825 170.8298 50.4419 -154.9267 54.9209 -41.6265 0.9985 105.9066 -100.6838 4.2243 -52.9978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0265791346 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:-.8434,-2.292,.4891;-1.1141,-3.2148,.5112;-.8502,-1.9824,1.4277;-1.8163,.339,-1.0415;.1476,-1.625,3.2803;.5643,-.5834,-3.5878;.9989,2.2316,-1.5626;.9283,1.4117,-2.0854;-.2544,1.1782,2.0251;.6288,1.0506,1.5785;.1141,2.3233,-1.1719;-.123,1.8808,2.6702;-.7186,-1.3204,2.9898;-.5719,-.3841,2.7312;-1.8031,-.5353,-1.4772;-1.5609,-1.1611,-.769;.6083,-.3166,-2.6647;-.308,-.4215,-2.307;1.9922,.8397,.6744;1.7445,1.3844,-.1002;1.9331,-.0823,.3405;1.7055,-1.6782,-.4435;.8539,-1.9762,-.0693;1.4525,-1.3106,-1.3086;-1.5368,1.9491,-.2555;-2.2641,2.5552,-.0851;-1.1606,1.7233,.6234; 0.000000 0.962021 0.000000 0.988330 1.558359 0.000000 3.195482 3.941265 3.524073 0.000000 3.036064 3.433285 2.134362 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0.6511832 0.5649241 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.75D-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 1.41790697e+00 4.63055688e-01 1.41826166e+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 0.000447605 0.001559987 -0.002123158 -0.001058959 -0.002899588 -0.000210996 -0.000190545 -0.000217673 0.000650777 -0.000132325 0.002769484 0.001114436 0.001955790 -0.001305290 0.001828330 0.000195933 -0.000663780 -0.002875992 0.002644288 0.002243502 0.000246569 0.000185652 -0.002962882 -0.001856857 -0.001117166 -0.001169011 -0.000155849 -0.000180502 0.000375500 0.000289725 -0.003632906 0.000341394 0.001648019 0.000032705 0.001988883 0.002037623 -0.002103371 -0.001350392 0.001281058 0.000357248 0.002880081 -0.000892338 -0.001153056 -0.000799691 -0.002187121 0.000867391 -0.002272159 0.002300375 0.002438008 0.000682887 0.001432681 -0.001322075 -0.000226149 -0.000218762 0.001930141 0.000315749 0.001402946 -0.000070186 0.001516361 -0.001852145 0.000401510 -0.001651472 -0.000603756 0.003278691 -0.000631556 0.001372702 -0.002852910 -0.001163291 0.001064490 -0.000702452 0.001617438 -0.003187923 0.001574837 -0.000648710 -0.003177772 -0.002468780 0.001988772 0.000237533 0.000675433 -0.000318391 0.002435405 0.003632906 0.001654922 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330334238968 -688.330337406018 -0.000003167050 -688.330337413235 -0.000000007216 -688.330337437637 -0.000000024402 -688.330337439151 -0.000000001514 -688.330337439168 -0.000000000017 -688.330337439175 -0.000000000007 -688.330337439 7 6.859666635854e+02 -2.848957051917e+03 8.639214248941e+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) PT11052.500S Sat Oct 1 05:59:59 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 -0.797204 0.346107 0.440713 0.387928 0.312926 0.341069 -0.707703 0.369353 -0.781596 0.455140 0.356945 0.340607 -0.727945 0.418709 -0.743975 0.380342 -0.772560 0.408000 -0.801176 0.368994 0.401032 -0.738553 0.392707 0.358161 -0.763452 0.349483 0.405951 -0.00000 -19.13100 -19.12988 -19.12833 -19.12627 -19.12482 -19.11350 -19.11320 -19.11292 -19.11264 -1.02968 -1.02117 -1.01998 -1.01371 -1.00780 -1.00378 -0.99861 -0.99540 -0.98752 -0.54721 -0.54012 -0.53909 -0.53291 -0.53116 -0.52709 -0.52079 -0.52013 -0.51843 -0.44070 -0.42952 -0.41558 -0.40847 -0.40410 -0.39355 -0.38978 -0.38464 -0.36737 -0.33165 -0.32942 -0.32646 -0.32458 -0.32328 -0.31909 -0.31601 -0.31384 -0.31199 0.00477 0.03985 0.04400 0.05893 0.07517 0.08423 0.09239 0.10199 0.10497 0.11989 0.12196 0.13279 0.13772 0.14519 0.14870 0.15646 0.15773 0.16865 0.17533 0.18425 0.19069 0.19507 0.20292 0.20644 0.21434 0.21934 0.22655 0.23049 0.23841 0.24209 0.24660 0.25076 0.25912 0.26680 0.27132 0.27338 0.27439 0.28013 0.28713 0.28996 0.29501 0.29802 0.30056 0.31309 0.33235 0.35359 0.36768 0.43767 0.44088 0.45783 0.46622 0.46841 0.48330 0.51118 0.51274 0.52483 0.53516 0.53758 0.55218 0.56633 0.57399 0.57737 0.58911 0.59453 0.60812 0.62684 0.63831 0.64254 0.64997 0.66955 0.67305 0.68250 0.93242 0.94541 0.96234 0.97191 0.97404 0.98725 0.99180 1.00554 1.01133 1.02639 1.03012 1.04778 1.04997 1.05442 1.06795 1.07001 1.07324 1.08011 1.08778 1.09385 1.10269 1.10846 1.11624 1.12290 1.13825 1.14248 1.16670 1.21763 1.23178 1.24497 1.27322 1.28011 1.28399 1.29842 1.31134 1.31832 1.32623 1.33841 1.34669 1.36745 1.37648 1.38968 1.41453 1.41891 1.43026 1.43845 1.44661 1.45831 1.49359 1.49743 1.51968 1.55511 1.56647 1.57153 1.57685 1.59236 1.60858 1.61223 1.62167 1.63523 1.65467 1.66705 1.68841 1.71069 1.73605 1.75889 1.76776 1.78470 1.79480 1.82176 1.84296 1.84534 2.01879 2.04045 2.04308 2.05232 2.05649 2.19757 2.22452 2.25245 2.28983 2.31728 2.32240 2.34000 2.35786 2.37177 2.38508 2.38743 2.42832 2.47882 2.53762 2.54420 2.57254 2.58798 2.61509 2.66316 2.69407 2.69687 2.71120 2.71699 2.72963 2.75855 2.76334 2.79289 2.81780 2.83173 2.84317 2.85202 3.06685 3.07892 3.08243 3.08746 3.09035 3.09779 3.11426 3.11948 3.12807 3.14011 3.14406 3.15166 3.16027 3.16523 3.16925 3.17514 3.18622 3.21779 3.29418 3.30602 3.31672 3.32092 3.33066 3.35385 3.35680 3.36470 3.38493 3.67642 3.68014 3.70410 3.71285 3.72208 3.73375 3.74278 3.74808 3.79177 3.90295 3.90706 3.91829 3.92409 3.92815 3.94008 3.94734 3.95280 3.96200 4.99984 5.01541 5.01865 5.03167 5.03616 5.03791 5.04157 5.07466 5.08784 5.35803 5.39073 5.40328 5.42829 5.44403 5.46731 5.47079 5.50849 5.52159 5.64927 5.65841 5.66878 5.67008 5.67750 5.68427 5.74733 5.75587 5.77162 49.87727 49.90767 49.91344 49.92132 49.92353 49.92920 49.93422 49.94770 49.97706 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 -0.781869 0.346785 0.433226 0.392885 0.320827 0.346126 -0.730070 0.373320 -0.749866 0.425387 0.372197 0.339416 -0.745386 0.421980 -0.758857 0.388746 -0.765300 0.400855 -0.784202 0.363077 0.390057 -0.744380 0.391081 0.361660 -0.759148 0.354382 0.397071 -0.00000 2.00312512e+00 3.02811516e-01 1.38083455e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0914 0.7697 3.5097 6.2316 -54.2988 -46.7908 -76.1999 9.7117 -10.9401 3.0440 4.7977 12.3057 -17.1034 9.7117 -10.9401 3.0440 24.1105 13.6791 33.8967 41.8957 -48.8480 -19.3677 13.2045 29.1022 34.2369 -8.7354 -1137.4287 -694.9039 -749.1111 118.7555 -154.2240 49.2077 -19.6835 -12.6268 74.7150 -275.6016 -305.6850 -256.2775 -18.3964 -19.3337 -4.6125 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3303374 1.091E-9 1.131E-5 -15.584986,4.4095147,11.1754713,-5.2335814,0.7827693,5.5550312 C01 [X(H18O9)] -1.875266 -0.3072493 1.549156 -0.000022549 -0.000003632 -0.000004032 0.000007859 0.000002321 0.000011196 0.000004014 0.000002092 0.000000015 0.000004063 -0.000005883 -0.000002728 0.000001017 0.000004090 0.000003305 -0.000001665 -0.000012766 0.000006641 -0.000020872 -0.000043326 0.000005451 0.000010008 0.000026103 -0.000006878 -0.000008114 -0.000010176 0.000017121 0.000013101 0.000011890 -0.000014385 0.000000222 0.000019802 -0.000008745 0.000018150 0.000002528 -0.000005772 0.000017395 0.000003257 0.000006520 0.000002288 -0.000009987 -0.000001869 0.000002186 0.000006770 0.000004589 0.000003523 0.000003154 0.000005765 -0.000033843 0.000005710 -0.000016948 -0.000004905 0.000005249 -0.000004539 -0.000015902 -0.000000691 -0.000008499 0.000011048 -0.000003108 0.000004152 0.000006017 -0.000002026 -0.000012098 0.000003876 0.000002087 -0.000009884 -0.000001255 -0.000002495 -0.000009347 -0.000005955 -0.000003164 0.000025684 -0.000008820 -0.000009387 0.000012236 0.000012016 0.000007520 0.000005438 0.000007097 0.000004068 -0.000002389 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:-.738,-2.3837,.4907;-1.0535,-3.2955,.5076;-.861,-2.0314,1.405;-1.7302,.2889,-.951;-.4072,-1.587,3.5767;.5618,-.5718,-3.706;.8794,2.2278,-1.6;.8461,1.4167,-2.1453;-.1107,1.2336,2.1225;.7437,1.1072,1.6328;.0071,2.2502,-1.1603;.0595,1.9089,2.791;-1.0284,-1.2153,2.9382;-.6737,-.3224,2.723;-1.7205,-.575,-1.4115;-1.4445,-1.2226,-.7305;.6226,-.314,-2.7783;-.2793,-.4447,-2.3934;2.0746,.8787,.5718;1.7549,1.4154,-.1849;2.0072,-.0459,.2447;1.7507,-1.6558,-.5591;.9144,-1.9788,-.1649;1.4756,-1.2821,-1.4189;-1.5198,1.9176,-.1394;-2.2646,2.513,.0079;-1.1196,1.751,.7436; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF38 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:-.738,-2.3837,.4907;-1.0535,-3.2955,.5076;-.861,-2.0314,1.405;-1.7302,.2889,-.951;-.4072,-1.587,3.5767;.5618,-.5718,-3.706;.8794,2.2278,-1.6;.8461,1.4167,-2.1453;-.1107,1.2336,2.1225;.7437,1.1072,1.6328;.0071,2.2502,-1.1603;.0595,1.9089,2.791;-1.0284,-1.2153,2.9382;-.6737,-.3224,2.723;-1.7205,-.575,-1.4115;-1.4445,-1.2226,-.7305;.6226,-.314,-2.7783;-.2793,-.4447,-2.3934;2.0746,.8787,.5718;1.7549,1.4154,-.1849;2.0072,-.0459,.2447;1.7507,-1.6558,-.5591;.9144,-1.9788,-.1649;1.4755,-1.2821,-1.4189;-1.5198,1.9177,-.1394;-2.2646,2.513,.0079;-1.1196,1.751,.7436; Optimization 9Agua-solo CONF38 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/CONF38/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 3 4 4 5 6 7 7 7 8 9 9 9 9 10 11 13 15 15 17 17 19 19 21 22 22 25 25 2 3 16 23 13 15 25 13 17 8 11 20 17 10 12 14 27 19 25 14 16 18 18 24 20 21 22 23 24 26 27 0.965 0.9875 1.8272 1.8232 1.7449 0.9791 1.8319 0.9653 0.9648 0.9779 0.9772 1.8518 1.8563 0.9929 0.9653 1.7603 1.7852 1.7173 1.8666 0.9846 0.9795 1.7488 0.9892 1.8742 0.9813 0.9831 1.8177 0.9793 0.9771 0.9649 0.9837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 16 8 8 11 7 10 10 10 12 12 14 7 3 3 5 4 4 16 6 6 6 8 8 18 10 10 20 21 21 23 17 4 4 4 11 11 26 1 1 1 1 1 1 7 7 7 8 9 9 9 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 24 25 25 25 25 25 25 3 16 23 16 23 23 11 20 20 17 12 14 27 14 27 27 25 5 14 14 16 18 18 8 18 24 18 24 24 20 21 21 23 24 24 22 11 26 27 26 27 27 106.2697 119.0598 120.8275 110.1144 111.5026 88.2256 103.8629 94.4956 95.0616 165.3558 106.1969 109.3251 98.1785 116.0075 115.5807 109.8116 166.4798 109.8348 101.3939 105.1905 105.021 101.9228 101.9761 125.777 106.3406 126.0181 95.7605 100.3376 93.6972 98.6951 106.1106 103.6196 103.5675 95.1697 103.8857 164.5777 90.5756 121.8426 107.0868 127.2276 100.853 106.3594 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 15 9 9 1 15 7 19 1 9 1 15 9 9 1 15 7 19 1 9 3 4 10 14 16 18 20 21 23 27 3 4 10 14 16 18 20 21 23 27 13 25 19 13 15 17 19 22 22 25 13 25 19 13 15 17 19 22 22 25 7 3 1 15 9 10 16 4 9 1 7 3 1 15 9 10 16 4 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.9166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5014 175.8186 172.4845 178.1516 168.4724 169.635 173.8231 175.6551 171.6583 179.4729 172.3905 172.396 180.1243 173.7609 178.8399 181.5772 174.6124 186.0116 190.8935 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2 2 16 16 23 23 2 2 3 3 23 23 2 2 3 3 16 16 8 8 11 11 10 10 12 12 27 27 12 12 14 14 27 27 10 10 10 12 12 12 14 14 14 4 4 4 16 16 16 16 16 16 18 18 18 11 20 8 20 7 7 7 7 7 7 6 8 18 10 10 20 20 21 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 7 7 7 7 8 8 8 11 11 11 17 17 17 19 19 19 19 22 22 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 13 13 13 13 13 13 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 25 25 25 25 25 25 8 8 11 11 17 17 17 25 25 25 24 24 24 22 22 22 22 24 24 5 14 5 14 5 14 4 18 4 18 4 18 21 24 21 24 21 24 10 21 10 21 3 5 3 5 3 5 20 21 20 21 20 21 4 11 26 4 11 26 4 11 26 6 8 24 6 8 24 11 26 27 11 26 27 17 17 25 25 6 18 24 4 26 27 22 22 22 23 24 23 24 17 17 70.4011 -179.4531 -158.6582 -48.5124 -64.7484 45.3973 146.3011 -109.0515 21.5063 126.1537 -89.9927 14.6547 -159.499 103.1145 -31.7246 -129.1111 78.275 -19.1115 -115.2429 -8.0072 -11.2325 96.0032 -49.081 64.8001 -170.4221 -56.541 56.2307 170.1118 -100.609 153.4829 130.3737 24.4656 18.0836 -87.8245 75.394 -16.0843 -150.8972 -173.685 94.8368 -39.9761 -36.7018 -128.1801 97.007 -133.5955 -3.1739 97.1408 119.2856 -110.2928 -9.9781 106.549 -118.1606 5.7556 2.0572 137.3476 -98.7361 -47.9339 48.4136 62.8388 -33.0679 161.3444 46.4315 -48.4032 -57.0825 170.8298 50.4419 -154.9267 54.9209 -41.6265 0.9985 105.9066 -100.6838 4.2243 -52.9978 52.3696 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00019 0.00024 0.00028 0.00033 0.00095 0.00100 0.00157 0.00169 0.00194 0.00218 0.00273 0.00303 0.00348 0.00399 0.00471 0.00475 0.00507 0.00553 0.00651 0.00669 0.00703 0.00733 0.00752 0.00827 0.00882 0.00891 0.00947 0.00955 0.00985 0.01022 0.01096 0.01144 0.01181 0.01242 0.01279 0.01320 0.01384 0.01446 0.01469 0.01488 0.01528 0.01566 0.01626 0.01808 0.01829 0.01887 0.01941 0.02094 0.03572 0.03806 0.04349 0.04470 0.04638 0.04762 0.05100 0.05358 0.05643 0.33374 0.35551 0.35833 0.39808 0.42158 0.43071 0.43853 0.44375 0.44477 0.45351 0.46304 0.47155 0.47277 0.52603 0.52672 0.52706 0.52774 0.52828 Angle between quadratic step and forces= 69.11 degrees. 1 2 3 0.00112195 0.00000172 0.00000000 0.00000249 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 1.82366 1.86613 3.45284 3.44544 3.29744 1.85021 3.46173 1.82407 1.82324 1.84791 1.84657 3.49931 3.50798 1.87632 1.82424 3.32651 3.37348 3.24522 3.52738 1.86054 1.85096 3.30467 1.86931 3.54171 1.85430 1.85774 3.43490 1.85062 1.84639 1.82332 1.85884 1.85476 2.07799 2.10884 1.92186 1.94609 1.53983 1.81275 1.64926 1.65914 2.88600 1.85348 1.90808 1.71354 2.02471 2.01726 1.91657 2.90562 1.91698 1.76966 1.83592 1.83296 1.77889 1.77982 2.19522 1.85599 2.19943 1.67134 1.75122 1.63532 1.72255 1.85198 1.80850 1.80759 1.66102 1.81315 2.87242 1.58084 2.12655 1.86902 2.22054 1.76022 1.85632 3.01796 3.13289 3.06861 3.01042 3.10933 2.94040 2.96069 3.03379 3.06576 2.99600 3.13239 3.00878 3.00888 3.14376 3.03270 3.12135 3.16912 3.04756 3.24651 3.33172 1.22873 -3.13205 -2.76911 -0.84670 -1.13007 0.79233 2.55344 -1.90331 0.37536 2.20180 -1.57067 0.25577 -2.78378 1.79969 -0.55370 -2.25341 1.36616 -0.33356 -2.01137 -0.13975 -0.19604 1.67557 -0.85663 1.13097 -2.97443 -0.98683 0.98141 2.96901 -1.75596 2.67878 2.27545 0.42700 0.31562 -1.53283 1.31587 -0.28072 -2.63365 -3.03137 1.65521 -0.69772 -0.64057 -2.23716 1.69309 -2.33168 -0.05539 1.69543 2.08193 -1.92497 -0.17415 1.85963 -2.06229 0.10045 0.03590 2.39717 -1.72327 -0.83661 0.84498 1.09674 -0.57714 2.81599 0.81038 -0.84480 -0.99628 2.98154 0.88038 -2.70398 0.95855 -0.72652 0.01743 1.84842 -1.75726 0.07373 -0.92499 0.91402 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00007 0.00034 0.00002 -0.00004 0.00010 -0.00001 -0.00002 -0.00014 0.00002 -0.00041 0.00143 0.00007 -0.00000 0.00020 0.00020 -0.00067 -0.00034 -0.00004 -0.00002 -0.00029 -0.00002 0.00046 -0.00001 0.00002 -0.00058 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00266 -0.00170 0.00030 -0.00056 -0.00065 0.00026 0.00126 0.00011 -0.00159 -0.00011 0.00092 -0.00083 0.00094 0.00005 -0.00111 -0.00011 0.00118 0.00035 0.00008 -0.00005 0.00015 0.00041 0.00382 0.00010 -0.00312 0.00026 -0.00075 -0.00054 0.00043 -0.00016 -0.00004 0.00060 -0.00035 -0.00007 0.00140 -0.00050 0.00169 0.00103 -0.00227 0.00025 -0.00002 0.00008 -0.00023 -0.00001 -0.00015 -0.00057 -0.00043 -0.00024 -0.00033 0.00038 -0.00010 -0.00049 0.00029 0.00043 0.00036 0.00044 -0.00009 0.00013 0.00012 0.00008 -0.00037 -0.00511 -0.00441 -0.00165 -0.00094 -0.00243 -0.00172 0.00204 0.00232 -0.00033 -0.00005 0.00048 0.00075 0.00268 0.00291 0.00038 0.00060 0.00042 0.00065 -0.00089 -0.00101 -0.00056 -0.00068 0.00169 0.00327 0.00032 0.00190 0.00062 0.00220 0.00040 0.00029 -0.00116 -0.00127 0.00013 0.00002 -0.00026 0.00008 0.00262 -0.00081 -0.00048 0.00206 -0.00070 -0.00036 0.00217 -0.00515 -0.00048 -0.00125 -0.00518 -0.00051 -0.00128 0.00089 -0.00153 0.00072 0.00039 -0.00203 0.00022 -0.00077 -0.00030 0.00492 0.00355 0.00277 0.00071 0.00130 -0.00434 -0.00466 -0.00337 0.00327 0.00186 0.00176 0.00035 0.00023 -0.00001 -0.00013 -0.00226 -0.00174 -0.00001 -0.00001 0.00007 0.00034 0.00002 -0.00004 0.00010 -0.00001 -0.00002 -0.00014 0.00002 -0.00041 0.00143 0.00007 -0.00000 0.00020 0.00020 -0.00067 -0.00034 -0.00004 -0.00002 -0.00029 -0.00002 0.00046 -0.00001 0.00002 -0.00058 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00266 -0.00170 0.00030 -0.00056 -0.00065 0.00026 0.00126 0.00011 -0.00159 -0.00011 0.00092 -0.00083 0.00094 0.00005 -0.00111 -0.00011 0.00118 0.00035 0.00008 -0.00005 0.00015 0.00041 0.00382 0.00010 -0.00311 0.00026 -0.00075 -0.00054 0.00043 -0.00016 -0.00004 0.00060 -0.00035 -0.00007 0.00140 -0.00050 0.00168 0.00103 -0.00227 0.00025 -0.00002 0.00008 -0.00023 -0.00001 -0.00015 -0.00057 -0.00043 -0.00024 -0.00033 0.00038 -0.00010 -0.00049 0.00029 0.00043 0.00036 0.00044 -0.00009 0.00013 0.00012 0.00008 -0.00037 -0.00511 -0.00441 -0.00165 -0.00094 -0.00243 -0.00172 0.00204 0.00232 -0.00033 -0.00006 0.00048 0.00075 0.00268 0.00291 0.00038 0.00060 0.00042 0.00065 -0.00089 -0.00101 -0.00056 -0.00068 0.00169 0.00327 0.00032 0.00190 0.00062 0.00220 0.00040 0.00029 -0.00116 -0.00127 0.00013 0.00002 -0.00026 0.00008 0.00262 -0.00081 -0.00048 0.00206 -0.00070 -0.00036 0.00217 -0.00515 -0.00048 -0.00125 -0.00518 -0.00051 -0.00128 0.00089 -0.00153 0.00072 0.00039 -0.00203 0.00022 -0.00077 -0.00030 0.00492 0.00355 0.00277 0.00071 0.00130 -0.00434 -0.00466 -0.00337 0.00327 0.00186 0.00176 0.00035 0.00023 -0.00001 -0.00013 -0.00226 -0.00174 1.82365 1.86612 3.45290 3.44578 3.29746 1.85017 3.46182 1.82406 1.82322 1.84776 1.84659 3.49890 3.50940 1.87639 1.82424 3.32671 3.37369 3.24455 3.52703 1.86049 1.85094 3.30438 1.86928 3.54217 1.85429 1.85776 3.43432 1.85064 1.84638 1.82331 1.85883 1.85473 2.08064 2.10714 1.92216 1.94552 1.53918 1.81301 1.65052 1.65925 2.88441 1.85337 1.90901 1.71270 2.02565 2.01731 1.91547 2.90551 1.91816 1.77001 1.83600 1.83291 1.77903 1.78023 2.19904 1.85609 2.19632 1.67160 1.75047 1.63478 1.72299 1.85182 1.80847 1.80820 1.66067 1.81308 2.87383 1.58034 2.12824 1.87005 2.21827 1.76047 1.85630 3.01805 3.13266 3.06860 3.01027 3.10876 2.93997 2.96045 3.03345 3.06614 2.99591 3.13191 3.00907 3.00931 3.14412 3.03314 3.12126 3.16925 3.04768 3.24659 3.33135 1.22362 -3.13645 -2.77075 -0.84764 -1.13250 0.79061 2.55548 -1.90099 0.37503 2.20174 -1.57019 0.25652 -2.78110 1.80260 -0.55332 -2.25281 1.36658 -0.33291 -2.01226 -0.14076 -0.19661 1.67490 -0.85494 1.13424 -2.97411 -0.98493 0.98203 2.97121 -1.75556 2.67907 2.27428 0.42573 0.31575 -1.53280 1.31562 -0.28064 -2.63103 -3.03219 1.65474 -0.69566 -0.64127 -2.23753 1.69527 -2.33683 -0.05588 1.69418 2.07674 -1.92549 -0.17543 1.86052 -2.06382 0.10117 0.03630 2.39514 -1.72305 -0.83737 0.84468 1.10166 -0.57359 2.81876 0.81109 -0.84349 -1.00062 2.97689 0.87701 -2.70071 0.96041 -0.72476 0.01778 1.84865 -1.75727 0.07360 -0.92724 0.91228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.006628 0.001122 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.983888e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.7547292777 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) -0.0260101348 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965037 0.000000 0.987514 1.562196 0.000000 3.194682 3.928618 3.419062 0.000000 3.204254 3.571501 2.262630 5.076328 0.000000 4.752339 5.270925 5.502439 3.685710 7.416674 0.000000 5.315331 6.219757 5.495380 3.315196 6.557906 3.517654 0.000000 4.888857 5.731658 5.235244 3.055448 6.582853 2.543828 0.977871 0.000000 4.017619 4.899999 3.426055 3.600218 3.187249 6.138688 3.978163 4.377550 0.000000 3.960563 4.886713 3.532337 3.669576 3.515983 5.599547 3.424194 3.792099 0.992904 0.000000 4.975337 5.887459 5.066153 2.628432 6.110193 3.840906 0.977164 1.539147 3.438576 3.106478 0.000000 4.934972 5.791283 4.277162 4.453073 3.613406 6.972644 4.478286 5.022746 0.965347 1.566038 3.966319 0.000000 2.727599 3.199346 1.744927 4.228565 0.965257 6.862080 6.007451 6.023512 2.739436 3.199725 5.466162 3.311436 0.000000 3.039145 3.727179 2.166310 3.871443 1.548903 6.551416 5.253947 5.388368 1.760314 2.289404 4.707589 2.349651 0.984553 0.000000 2.802691 3.395483 3.285181 0.979086 5.256496 3.236262 3.827599 3.330576 4.283904 4.262608 3.321071 5.196096 4.450711 4.272451 0.000000 1.827163 2.445967 2.356847 1.554060 4.445233 3.647296 4.249956 3.770269 3.993956 3.975101 3.788483 4.946659 3.692181 3.651174 0.979488 0.000000 4.101343 4.743005 4.759196 3.039426 6.562498 0.964817 2.813328 1.856341 5.191376 4.635929 3.093858 6.022900 6.017967 5.651950 2.725052 3.048283 0.000000 3.505456 4.140377 4.157373 2.173524 6.079742 1.564101 3.019008 2.189320 4.820684 4.434572 2.977508 5.703766 5.438849 5.133083 1.748756 2.174489 0.989195 0.000000 4.308241 5.216707 4.216712 4.140495 4.611804 4.763694 2.822283 3.030063 2.702994 1.717294 3.025844 3.169677 4.428694 3.691029 4.522149 4.300723 3.841135 4.010644 0.000000 4.593973 5.528141 4.609897 3.741956 5.276271 4.215598 1.851755 2.160809 2.972816 2.102724 2.168671 3.460343 4.941772 4.168234 4.188673 4.182545 3.316465 3.532143 0.981253 0.000000 3.614125 4.471836 3.676234 3.938261 4.393905 4.239587 3.137556 3.033025 3.106199 2.202834 3.353538 3.754759 4.223384 3.661358 4.113201 3.774919 3.335801 3.513804 0.983076 1.543890 0.000000 2.797389 3.419080 3.289298 4.006532 4.665411 3.534320 4.113977 3.574151 4.359434 3.667770 4.319555 5.175990 4.488717 4.292805 3.734108 3.228985 2.828040 2.992010 2.794281 3.093988 1.817671 0.000000 1.823249 2.461476 2.370513 3.571407 3.987411 3.826704 4.444797 3.931449 4.074646 3.575482 4.438332 4.958093 3.739878 3.688624 3.235360 2.540957 3.112351 2.957168 3.170870 3.496835 2.257908 0.979308 0.000000 3.124108 3.763225 3.741035 3.600568 5.347332 2.563226 3.564719 2.864829 4.624581 3.944254 3.834114 5.469134 5.025818 4.764050 3.273306 3.000735 1.874193 2.174903 2.998537 2.979536 2.139776 0.977067 1.540444 0.000000 4.416996 5.273847 4.291126 1.831867 5.227746 4.821996 2.825940 3.142013 2.751260 2.986783 1.866606 3.328843 4.419027 3.731840 2.805725 3.196324 4.066184 3.492952 3.808541 3.313325 4.054920 4.862295 4.594417 4.565937 0.000000 5.151888 5.954526 4.957202 2.480263 5.744275 5.594482 3.542845 3.938888 3.278406 3.696887 2.567944 3.675896 4.900525 4.235853 3.441948 3.895265 4.908231 4.296107 4.670987 4.171180 4.985214 5.815811 5.505746 5.516144 0.964859 0.000000 4.159975 5.052500 3.848458 2.319957 4.435772 5.293553 3.117016 3.510174 1.785171 2.162636 2.267871 2.367892 3.690960 2.900978 3.227395 3.334824 4.438794 3.920263 3.315598 3.039308 3.640613 4.641320 4.344436 4.539921 0.983656 1.559864 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4959,-2.036,.3915;1.9142,-2.8754,.6192;2.2268,-1.3781,.3013;-.463,-.0355,1.9299;3.8988,-.1967,-.662;-3.2534,-1.8678,.3676;-2.4252,1.4925,-.2623;-2.6228,.541,-.1531;1.5297,1.9125,-.3496;.904,1.6029,-1.0555;-1.8032,1.6875,.4657;1.8484,2.7785,-.6331;3.3634,-.0653,.1304;2.7633,.6848,-.0852;-.5777,-1.0069,1.9716;.1852,-1.374,1.4789;-2.527,-1.2969,.0896;-1.8929,-1.264,.8481;-.3274,.9847,-2.0806;-1.1076,1.222,-1.535;-.2803,.0058,-2.0039;-.3711,-1.7797,-1.6758;.3208,-1.9243,-.9981;-1.1991,-1.7323,-1.1593;-.3593,1.7712,1.6457;-.2341,2.3944,2.3716;.3835,1.923,1.019; 0.8157611 0.6511832 0.5649241 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.75D-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 -688.330337439174 -688.330337439 1 6.859666634112e+02 -2.848957051777e+03 8.639214249289e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.92D+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= 1.48D+00 1.67D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.40D-02 1.12D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.39D-05 5.14D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.42D-08 1.77D-05. 48 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.44D-11 5.79D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.48D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.342 0.615 100.903 0.001 1.380 95.492 94.731 0.834 94.056 -0.422 1.219 88.325 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4435.300S Sat Oct 1 06:09:15 2022 -19.13100 -19.12988 -19.12833 -19.12627 -19.12482 -19.11350 -19.11320 -19.11292 -19.11264 -1.02968 -1.02117 -1.01998 -1.01371 -1.00780 -1.00378 -0.99861 -0.99540 -0.98752 -0.54721 -0.54012 -0.53909 -0.53291 -0.53116 -0.52709 -0.52079 -0.52013 -0.51843 -0.44070 -0.42952 -0.41558 -0.40847 -0.40410 -0.39355 -0.38978 -0.38464 -0.36737 -0.33165 -0.32942 -0.32646 -0.32458 -0.32328 -0.31909 -0.31601 -0.31384 -0.31199 0.00477 0.03985 0.04400 0.05893 0.07517 0.08423 0.09239 0.10199 0.10497 0.11989 0.12196 0.13279 0.13772 0.14519 0.14870 0.15646 0.15773 0.16865 0.17533 0.18425 0.19069 0.19507 0.20292 0.20644 0.21434 0.21934 0.22655 0.23049 0.23841 0.24209 0.24660 0.25076 0.25912 0.26680 0.27132 0.27338 0.27439 0.28013 0.28713 0.28996 0.29501 0.29802 0.30056 0.31309 0.33235 0.35359 0.36768 0.43767 0.44088 0.45783 0.46622 0.46841 0.48330 0.51118 0.51274 0.52483 0.53516 0.53758 0.55218 0.56633 0.57399 0.57737 0.58911 0.59453 0.60812 0.62684 0.63831 0.64254 0.64997 0.66955 0.67305 0.68250 0.93242 0.94541 0.96234 0.97191 0.97404 0.98725 0.99180 1.00554 1.01133 1.02639 1.03012 1.04778 1.04997 1.05442 1.06795 1.07001 1.07324 1.08011 1.08778 1.09385 1.10269 1.10846 1.11624 1.12290 1.13825 1.14248 1.16670 1.21763 1.23178 1.24497 1.27322 1.28011 1.28399 1.29842 1.31134 1.31832 1.32623 1.33841 1.34669 1.36745 1.37648 1.38968 1.41453 1.41891 1.43026 1.43845 1.44661 1.45831 1.49359 1.49743 1.51968 1.55511 1.56647 1.57153 1.57685 1.59236 1.60858 1.61223 1.62167 1.63523 1.65467 1.66705 1.68841 1.71069 1.73605 1.75889 1.76776 1.78470 1.79480 1.82176 1.84296 1.84534 2.01879 2.04045 2.04308 2.05232 2.05649 2.19757 2.22452 2.25245 2.28983 2.31728 2.32240 2.34000 2.35786 2.37177 2.38508 2.38743 2.42832 2.47882 2.53762 2.54420 2.57254 2.58798 2.61509 2.66316 2.69407 2.69687 2.71120 2.71699 2.72963 2.75855 2.76334 2.79289 2.81780 2.83173 2.84317 2.85202 3.06685 3.07892 3.08243 3.08746 3.09035 3.09779 3.11426 3.11948 3.12807 3.14011 3.14406 3.15166 3.16027 3.16523 3.16925 3.17514 3.18622 3.21779 3.29418 3.30602 3.31672 3.32092 3.33066 3.35385 3.35680 3.36470 3.38493 3.67642 3.68014 3.70410 3.71285 3.72208 3.73375 3.74278 3.74808 3.79177 3.90295 3.90706 3.91829 3.92409 3.92815 3.94008 3.94734 3.95280 3.96200 4.99984 5.01541 5.01865 5.03167 5.03616 5.03791 5.04157 5.07466 5.08784 5.35803 5.39073 5.40328 5.42829 5.44403 5.46731 5.47079 5.50849 5.52159 5.64927 5.65841 5.66878 5.67008 5.67750 5.68427 5.74733 5.75587 5.77162 49.87727 49.90767 49.91344 49.92132 49.92353 49.92920 49.93422 49.94770 49.97706 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 -0.781868 0.346785 0.433226 0.392885 0.320827 0.346126 -0.730070 0.373320 -0.749866 0.425387 0.372197 0.339416 -0.745386 0.421980 -0.758857 0.388746 -0.765300 0.400855 -0.784202 0.363077 0.390057 -0.744380 0.391081 0.361660 -0.759149 0.354382 0.397071 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 -0.001857 0.015446 0.014937 -0.002579 0.022775 -0.018319 -0.031068 0.008360 -0.007696 -0.00000 2.00312512e+00 3.02811432e-01 1.38083487e+00 1.02341804e+02 6.15307101e-01 1.00903193e+02 8.07769936e-04 1.37983042e+00 9.54919113e+01 -10.3819 -6.8351 -0.0012 -0.0008 -0.0005 11.8535 27.3289 54.7755 57.3700 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 25.3769 54.6965 57.3640 63.6722 66.9534 72.7018 80.0222 101.0085 168.5015 169.9155 178.6395 181.7520 193.1019 194.2263 203.8443 205.8700 218.4539 232.4811 236.7856 245.9500 253.1742 259.9714 266.4062 267.9458 274.0768 293.9385 392.5959 421.7586 436.6855 482.1746 489.7683 505.5825 533.8907 559.3595 570.2863 605.8951 645.5990 649.4532 659.4059 693.2348 703.6394 717.5970 736.5199 763.0588 786.3491 806.1748 877.7545 934.3007 1595.3117 1601.1792 1607.8999 1615.0767 1625.6324 1648.2980 1652.2047 1658.9789 1668.9587 3213.4061 3296.4953 3322.3953 3397.7244 3427.7203 3439.3874 3467.0824 3496.2977 3521.0367 3536.5214 3545.2017 3571.3339 3580.5392 3826.3582 3828.9301 3830.9176 3833.1767 3836.0702 5.2690 6.4601 6.5077 6.7762 6.5656 6.3687 6.6472 7.6310 2.9071 3.3767 3.6254 3.9097 5.0457 6.2523 4.8328 4.9731 5.0588 3.0813 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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:-.738,-2.3837,.4907;-1.0535,-3.2955,.5076;-.861,-2.0314,1.405;-1.7302,.2889,-.951;-.4072,-1.587,3.5767;.5618,-.5718,-3.706;.8794,2.2278,-1.6;.8461,1.4167,-2.1453;-.1107,1.2336,2.1225;.7437,1.1072,1.6328;.0071,2.2502,-1.1603;.0595,1.9089,2.791;-1.0284,-1.2153,2.9382;-.6737,-.3224,2.723;-1.7205,-.575,-1.4115;-1.4445,-1.2226,-.7305;.6226,-.314,-2.7783;-.2793,-.4447,-2.3934;2.0746,.8787,.5718;1.7549,1.4154,-.1849;2.0072,-.0459,.2447;1.7507,-1.6558,-.5591;.9144,-1.9788,-.1649;1.4756,-1.2821,-1.4189;-1.5198,1.9176,-.1394;-2.2646,2.513,.0079;-1.1196,1.751,.7436; 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:-.738,-2.3837,.4907;-1.0535,-3.2955,.5076;-.861,-2.0314,1.405;-1.7302,.2889,-.951;-.4072,-1.587,3.5767;.5618,-.5718,-3.706;.8794,2.2278,-1.6;.8461,1.4167,-2.1453;-.1107,1.2336,2.1225;.7437,1.1072,1.6328;.0071,2.2502,-1.1603;.0595,1.9089,2.791;-1.0284,-1.2153,2.9382;-.6737,-.3224,2.723;-1.7205,-.575,-1.4115;-1.4445,-1.2226,-.7305;.6226,-.314,-2.7783;-.2793,-.4447,-2.3934;2.0746,.8787,.5718;1.7549,1.4154,-.1849;2.0072,-.0459,.2447;1.7507,-1.6558,-.5591;.9144,-1.9788,-.1649;1.4755,-1.2821,-1.4189;-1.5198,1.9177,-.1394;-2.2646,2.513,.0079;-1.1196,1.751,.7436; 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 CONF38 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.7547292777 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) -0.0260101348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965037 0.000000 0.987514 1.562196 0.000000 3.194682 3.928618 3.419062 0.000000 3.204254 3.571501 2.262630 5.076328 0.000000 4.752339 5.270925 5.502439 3.685710 7.416674 0.000000 5.315331 6.219757 5.495380 3.315196 6.557906 3.517654 0.000000 4.888857 5.731658 5.235244 3.055448 6.582853 2.543828 0.977871 0.000000 4.017619 4.899999 3.426055 3.600218 3.187249 6.138688 3.978163 4.377550 0.000000 3.960563 4.886713 3.532337 3.669576 3.515983 5.599547 3.424194 3.792099 0.992904 0.000000 4.975337 5.887459 5.066153 2.628432 6.110193 3.840906 0.977164 1.539147 3.438576 3.106478 0.000000 4.934972 5.791283 4.277162 4.453073 3.613406 6.972644 4.478286 5.022746 0.965347 1.566038 3.966319 0.000000 2.727599 3.199346 1.744927 4.228565 0.965257 6.862080 6.007451 6.023512 2.739436 3.199725 5.466162 3.311436 0.000000 3.039145 3.727179 2.166310 3.871443 1.548903 6.551416 5.253947 5.388368 1.760314 2.289404 4.707589 2.349651 0.984553 0.000000 2.802691 3.395483 3.285181 0.979086 5.256496 3.236262 3.827599 3.330576 4.283904 4.262608 3.321071 5.196096 4.450711 4.272451 0.000000 1.827163 2.445967 2.356847 1.554060 4.445233 3.647296 4.249956 3.770269 3.993956 3.975101 3.788483 4.946659 3.692181 3.651174 0.979488 0.000000 4.101343 4.743005 4.759196 3.039426 6.562498 0.964817 2.813328 1.856341 5.191376 4.635929 3.093858 6.022900 6.017967 5.651950 2.725052 3.048283 0.000000 3.505456 4.140377 4.157373 2.173524 6.079742 1.564101 3.019008 2.189320 4.820684 4.434572 2.977508 5.703766 5.438849 5.133083 1.748756 2.174489 0.989195 0.000000 4.308241 5.216707 4.216712 4.140495 4.611804 4.763694 2.822283 3.030063 2.702994 1.717294 3.025844 3.169677 4.428694 3.691029 4.522149 4.300723 3.841135 4.010644 0.000000 4.593973 5.528141 4.609897 3.741956 5.276271 4.215598 1.851755 2.160809 2.972816 2.102724 2.168671 3.460343 4.941772 4.168234 4.188673 4.182545 3.316465 3.532143 0.981253 0.000000 3.614125 4.471836 3.676234 3.938261 4.393905 4.239587 3.137556 3.033025 3.106199 2.202834 3.353538 3.754759 4.223384 3.661358 4.113201 3.774919 3.335801 3.513804 0.983076 1.543890 0.000000 2.797389 3.419080 3.289298 4.006532 4.665411 3.534320 4.113977 3.574151 4.359434 3.667770 4.319555 5.175990 4.488717 4.292805 3.734108 3.228985 2.828040 2.992010 2.794281 3.093988 1.817671 0.000000 1.823249 2.461476 2.370513 3.571407 3.987411 3.826704 4.444797 3.931449 4.074646 3.575482 4.438332 4.958093 3.739878 3.688624 3.235360 2.540957 3.112351 2.957168 3.170870 3.496835 2.257908 0.979308 0.000000 3.124108 3.763225 3.741035 3.600568 5.347332 2.563226 3.564719 2.864829 4.624581 3.944254 3.834114 5.469134 5.025818 4.764050 3.273306 3.000735 1.874193 2.174903 2.998537 2.979536 2.139776 0.977067 1.540444 0.000000 4.416996 5.273847 4.291126 1.831867 5.227746 4.821996 2.825940 3.142013 2.751260 2.986783 1.866606 3.328843 4.419027 3.731840 2.805725 3.196324 4.066184 3.492952 3.808541 3.313325 4.054920 4.862295 4.594417 4.565937 0.000000 5.151888 5.954526 4.957202 2.480263 5.744275 5.594482 3.542845 3.938888 3.278406 3.696887 2.567944 3.675896 4.900525 4.235853 3.441948 3.895265 4.908231 4.296107 4.670987 4.171180 4.985214 5.815811 5.505746 5.516144 0.964859 0.000000 4.159975 5.052500 3.848458 2.319957 4.435772 5.293553 3.117016 3.510174 1.785171 2.162636 2.267871 2.367892 3.690960 2.900978 3.227395 3.334824 4.438794 3.920263 3.315598 3.039308 3.640613 4.641320 4.344436 4.539921 0.983656 1.559864 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4959,-2.036,.3915;1.9142,-2.8754,.6192;2.2268,-1.3781,.3013;-.463,-.0355,1.9299;3.8988,-.1967,-.662;-3.2534,-1.8678,.3676;-2.4252,1.4925,-.2623;-2.6228,.541,-.1531;1.5297,1.9125,-.3496;.904,1.6029,-1.0555;-1.8032,1.6875,.4657;1.8484,2.7785,-.6331;3.3634,-.0653,.1304;2.7633,.6848,-.0852;-.5777,-1.0069,1.9716;.1852,-1.374,1.4789;-2.527,-1.2969,.0896;-1.8929,-1.264,.8481;-.3274,.9847,-2.0806;-1.1076,1.222,-1.535;-.2803,.0058,-2.0039;-.3711,-1.7797,-1.6758;.3208,-1.9243,-.9981;-1.1991,-1.7323,-1.1593;-.3593,1.7712,1.6457;-.2341,2.3944,2.3716;.3835,1.923,1.019; 0.8157611 0.6511832 0.5649241 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.75D-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 -688.330337439168 -688.330337439 1 6.859666636276e+02 -2.848957051805e+03 8.639214247406e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT78.200S Sat Oct 1 06:09:25 2022 -19.13100 -19.12988 -19.12833 -19.12627 -19.12482 -19.11350 -19.11320 -19.11292 -19.11264 -1.02968 -1.02117 -1.01998 -1.01371 -1.00780 -1.00378 -0.99861 -0.99540 -0.98752 -0.54721 -0.54012 -0.53909 -0.53291 -0.53116 -0.52709 -0.52079 -0.52013 -0.51843 -0.44070 -0.42952 -0.41558 -0.40847 -0.40410 -0.39355 -0.38978 -0.38464 -0.36737 -0.33165 -0.32942 -0.32646 -0.32458 -0.32328 -0.31909 -0.31601 -0.31384 -0.31199 0.00477 0.03985 0.04400 0.05893 0.07517 0.08423 0.09239 0.10199 0.10497 0.11989 0.12196 0.13279 0.13772 0.14519 0.14870 0.15646 0.15773 0.16865 0.17533 0.18425 0.19069 0.19507 0.20292 0.20644 0.21434 0.21934 0.22655 0.23049 0.23841 0.24209 0.24660 0.25076 0.25912 0.26680 0.27132 0.27338 0.27439 0.28013 0.28713 0.28996 0.29501 0.29802 0.30056 0.31309 0.33235 0.35359 0.36768 0.43767 0.44088 0.45783 0.46622 0.46841 0.48330 0.51118 0.51274 0.52483 0.53516 0.53758 0.55218 0.56633 0.57399 0.57737 0.58911 0.59453 0.60812 0.62684 0.63831 0.64254 0.64997 0.66955 0.67305 0.68250 0.93242 0.94541 0.96234 0.97191 0.97404 0.98725 0.99180 1.00554 1.01133 1.02639 1.03012 1.04778 1.04997 1.05442 1.06795 1.07001 1.07324 1.08011 1.08778 1.09385 1.10269 1.10846 1.11624 1.12290 1.13825 1.14248 1.16670 1.21763 1.23178 1.24497 1.27322 1.28011 1.28399 1.29842 1.31134 1.31832 1.32623 1.33841 1.34669 1.36745 1.37648 1.38968 1.41453 1.41891 1.43026 1.43845 1.44661 1.45831 1.49359 1.49743 1.51968 1.55511 1.56647 1.57153 1.57685 1.59236 1.60858 1.61223 1.62167 1.63523 1.65467 1.66705 1.68841 1.71069 1.73605 1.75889 1.76776 1.78470 1.79480 1.82176 1.84296 1.84534 2.01879 2.04045 2.04308 2.05232 2.05649 2.19757 2.22452 2.25245 2.28983 2.31728 2.32240 2.34000 2.35786 2.37177 2.38508 2.38743 2.42832 2.47882 2.53762 2.54420 2.57254 2.58798 2.61509 2.66316 2.69407 2.69687 2.71120 2.71699 2.72963 2.75855 2.76334 2.79289 2.81780 2.83173 2.84317 2.85202 3.06685 3.07892 3.08243 3.08746 3.09035 3.09779 3.11426 3.11948 3.12807 3.14011 3.14406 3.15166 3.16027 3.16523 3.16925 3.17514 3.18622 3.21779 3.29418 3.30602 3.31672 3.32092 3.33066 3.35385 3.35680 3.36470 3.38493 3.67642 3.68014 3.70410 3.71285 3.72208 3.73375 3.74278 3.74808 3.79177 3.90295 3.90706 3.91829 3.92409 3.92815 3.94008 3.94734 3.95280 3.96200 4.99984 5.01541 5.01865 5.03167 5.03616 5.03791 5.04157 5.07466 5.08784 5.35803 5.39073 5.40328 5.42829 5.44403 5.46731 5.47079 5.50849 5.52159 5.64927 5.65841 5.66878 5.67008 5.67750 5.68427 5.74733 5.75587 5.77162 49.87727 49.90767 49.91344 49.92132 49.92353 49.92920 49.93422 49.94770 49.97706 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 -0.781869 0.346785 0.433226 0.392885 0.320827 0.346126 -0.730070 0.373320 -0.749866 0.425387 0.372197 0.339416 -0.745386 0.421980 -0.758857 0.388746 -0.765300 0.400855 -0.784202 0.363077 0.390057 -0.744380 0.391081 0.361660 -0.759148 0.354382 0.397071 0.00000 5.0914 0.7697 3.5097 6.2316 -54.2988 -46.7908 -76.1999 9.7117 -10.9401 3.0440 4.7977 12.3057 -17.1034 9.7117 -10.9401 3.0440 24.1105 13.6791 33.8967 41.8957 -48.8480 -19.3677 13.2045 29.1022 34.2369 -8.7354 -1137.4287 -694.9039 -749.1111 118.7555 -154.2240 49.2077 -19.6835 -12.6268 74.7150 -275.6016 -305.6850 -256.2775 -18.3964 -19.3337 -4.6125 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF38 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3303374 RMSD=1.548e-09 Dipole=-1.8752659,-0.3072492,1.5491561 Quadrupole=-15.584986,4.409515,11.175471,-5.2335811,0.7827687,5.5550304 PG=C01 [X(H18O9)] 0 -0.7379907862 -2.3837069115 0.4906928294 0 -1.053509987 -3.2955498632 0.5076277592 0 -0.8609792333 -2.0313693164 1.4049775335 0 -1.7302234088 0.2889347436 -0.9509910911 0 -0.4072440945 -1.5870315697 3.5766548315 0 0.5617901679 -0.571838507 -3.7060234935 0 0.8794191357 2.2277616356 -1.6000220129 0 0.8461224788 1.4167058641 -2.1452841082 0 -0.1106994107 1.2336120145 2.1224921317 0 0.7437285232 1.1071700708 1.6327735986 0 0.0070922453 2.2502094015 -1.160259907 0 0.0594794369 1.9089116174 2.7910006044 0 -1.0284133037 -1.2152585056 2.9381770866 0 -0.6737284697 -0.3223750091 2.7229972669 0 -1.7204671133 -0.5750185721 -1.4115337728 0 -1.4445313791 -1.2226386397 -0.7304729953 0 0.6225580286 -0.3139963266 -2.7782857797 0 -0.2792773006 -0.4447491476 -2.3934442683 0 2.0746270681 0.8787368379 0.5718184847 0 1.7549314187 1.4154400702 -0.1848864789 0 2.0071676346 -0.0458664142 0.2447148373 0 1.7506737594 -1.6558272858 -0.5591297408 0 0.9144407179 -1.9788245267 -0.1648813269 0 1.4755501598 -1.2820906521 -1.4189485403 0 -1.5197955975 1.91764957 -0.1393596736 0 -2.2646255269 2.5130496977 0.0078791042 0 -1.1195603175 1.7510042343 0.7436013189 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:-.738,-2.3837,.4907;-1.0535,-3.2955,.5076;-.861,-2.0314,1.405;-1.7302,.2889,-.951;-.4072,-1.587,3.5767;.5618,-.5718,-3.706;.8794,2.2278,-1.6;.8461,1.4167,-2.1453;-.1107,1.2336,2.1225;.7437,1.1072,1.6328;.0071,2.2502,-1.1603;.0595,1.9089,2.791;-1.0284,-1.2153,2.9382;-.6737,-.3224,2.723;-1.7205,-.575,-1.4115;-1.4445,-1.2226,-.7305;.6226,-.314,-2.7783;-.2793,-.4447,-2.3934;2.0746,.8787,.5718;1.7549,1.4154,-.1849;2.0072,-.0459,.2447;1.7507,-1.6558,-.5591;.9144,-1.9788,-.1649;1.4755,-1.2821,-1.4189;-1.5198,1.9177,-.1394;-2.2646,2.513,.0079;-1.1196,1.751,.7436; 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 CONF38 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.7547292777 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) -0.0260101348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965037 0.000000 0.987514 1.562196 0.000000 3.194682 3.928618 3.419062 0.000000 3.204254 3.571501 2.262630 5.076328 0.000000 4.752339 5.270925 5.502439 3.685710 7.416674 0.000000 5.315331 6.219757 5.495380 3.315196 6.557906 3.517654 0.000000 4.888857 5.731658 5.235244 3.055448 6.582853 2.543828 0.977871 0.000000 4.017619 4.899999 3.426055 3.600218 3.187249 6.138688 3.978163 4.377550 0.000000 3.960563 4.886713 3.532337 3.669576 3.515983 5.599547 3.424194 3.792099 0.992904 0.000000 4.975337 5.887459 5.066153 2.628432 6.110193 3.840906 0.977164 1.539147 3.438576 3.106478 0.000000 4.934972 5.791283 4.277162 4.453073 3.613406 6.972644 4.478286 5.022746 0.965347 1.566038 3.966319 0.000000 2.727599 3.199346 1.744927 4.228565 0.965257 6.862080 6.007451 6.023512 2.739436 3.199725 5.466162 3.311436 0.000000 3.039145 3.727179 2.166310 3.871443 1.548903 6.551416 5.253947 5.388368 1.760314 2.289404 4.707589 2.349651 0.984553 0.000000 2.802691 3.395483 3.285181 0.979086 5.256496 3.236262 3.827599 3.330576 4.283904 4.262608 3.321071 5.196096 4.450711 4.272451 0.000000 1.827163 2.445967 2.356847 1.554060 4.445233 3.647296 4.249956 3.770269 3.993956 3.975101 3.788483 4.946659 3.692181 3.651174 0.979488 0.000000 4.101343 4.743005 4.759196 3.039426 6.562498 0.964817 2.813328 1.856341 5.191376 4.635929 3.093858 6.022900 6.017967 5.651950 2.725052 3.048283 0.000000 3.505456 4.140377 4.157373 2.173524 6.079742 1.564101 3.019008 2.189320 4.820684 4.434572 2.977508 5.703766 5.438849 5.133083 1.748756 2.174489 0.989195 0.000000 4.308241 5.216707 4.216712 4.140495 4.611804 4.763694 2.822283 3.030063 2.702994 1.717294 3.025844 3.169677 4.428694 3.691029 4.522149 4.300723 3.841135 4.010644 0.000000 4.593973 5.528141 4.609897 3.741956 5.276271 4.215598 1.851755 2.160809 2.972816 2.102724 2.168671 3.460343 4.941772 4.168234 4.188673 4.182545 3.316465 3.532143 0.981253 0.000000 3.614125 4.471836 3.676234 3.938261 4.393905 4.239587 3.137556 3.033025 3.106199 2.202834 3.353538 3.754759 4.223384 3.661358 4.113201 3.774919 3.335801 3.513804 0.983076 1.543890 0.000000 2.797389 3.419080 3.289298 4.006532 4.665411 3.534320 4.113977 3.574151 4.359434 3.667770 4.319555 5.175990 4.488717 4.292805 3.734108 3.228985 2.828040 2.992010 2.794281 3.093988 1.817671 0.000000 1.823249 2.461476 2.370513 3.571407 3.987411 3.826704 4.444797 3.931449 4.074646 3.575482 4.438332 4.958093 3.739878 3.688624 3.235360 2.540957 3.112351 2.957168 3.170870 3.496835 2.257908 0.979308 0.000000 3.124108 3.763225 3.741035 3.600568 5.347332 2.563226 3.564719 2.864829 4.624581 3.944254 3.834114 5.469134 5.025818 4.764050 3.273306 3.000735 1.874193 2.174903 2.998537 2.979536 2.139776 0.977067 1.540444 0.000000 4.416996 5.273847 4.291126 1.831867 5.227746 4.821996 2.825940 3.142013 2.751260 2.986783 1.866606 3.328843 4.419027 3.731840 2.805725 3.196324 4.066184 3.492952 3.808541 3.313325 4.054920 4.862295 4.594417 4.565937 0.000000 5.151888 5.954526 4.957202 2.480263 5.744275 5.594482 3.542845 3.938888 3.278406 3.696887 2.567944 3.675896 4.900525 4.235853 3.441948 3.895265 4.908231 4.296107 4.670987 4.171180 4.985214 5.815811 5.505746 5.516144 0.964859 0.000000 4.159975 5.052500 3.848458 2.319957 4.435772 5.293553 3.117016 3.510174 1.785171 2.162636 2.267871 2.367892 3.690960 2.900978 3.227395 3.334824 4.438794 3.920263 3.315598 3.039308 3.640613 4.641320 4.344436 4.539921 0.983656 1.559864 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4959,-2.036,.3915;1.9142,-2.8754,.6192;2.2268,-1.3781,.3013;-.463,-.0355,1.9299;3.8988,-.1967,-.662;-3.2534,-1.8678,.3676;-2.4252,1.4925,-.2623;-2.6228,.541,-.1531;1.5297,1.9125,-.3496;.904,1.6029,-1.0555;-1.8032,1.6875,.4657;1.8484,2.7785,-.6331;3.3634,-.0653,.1304;2.7633,.6848,-.0852;-.5777,-1.0069,1.9716;.1852,-1.374,1.4789;-2.527,-1.2969,.0896;-1.8929,-1.264,.8481;-.3274,.9847,-2.0806;-1.1076,1.222,-1.535;-.2803,.0058,-2.0039;-.3711,-1.7797,-1.6758;.3208,-1.9243,-.9981;-1.1991,-1.7323,-1.1593;-.3593,1.7712,1.6457;-.2341,2.3944,2.3716;.3835,1.923,1.019; 0.8157611 0.6511832 0.5649241 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.75D-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 -688.330337439168 -688.330337439 1 6.859666636276e+02 -2.848957051805e+03 8.639214247406e+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 7.7971 159.01 0.0251 0.000 43 46 -0.13905 44 46 -0.29550 45 46 0.60753 -688.043799799 2 Singlet-A 7.8209 158.53 0.0285 0.000 43 46 0.14255 44 46 0.58863 45 46 0.31993 3 Singlet-A 7.8600 157.74 0.0368 0.000 43 46 0.65480 44 46 -0.18641 4 Singlet-A 7.9593 155.77 0.0268 0.000 42 46 0.68127 5 Singlet-A 8.0205 154.58 0.0491 0.000 39 46 -0.17745 40 46 -0.10688 40 47 0.10599 41 46 0.63311 41 47 -0.11547 6 Singlet-A 8.0711 153.61 0.0587 0.000 39 46 0.54230 39 48 -0.11500 40 46 -0.38130 7 Singlet-A 8.1109 152.86 0.0506 0.000 37 46 0.12185 38 46 -0.10951 39 46 0.35040 40 46 0.51016 40 47 0.14419 41 46 0.17714 41 47 0.12329 8 Singlet-A 8.2005 151.19 0.1653 0.000 37 46 -0.16826 38 46 0.63042 38 48 0.11361 40 46 0.15316 9 Singlet-A 8.2327 150.60 0.1298 0.000 37 46 0.64493 37 48 -0.12146 38 46 0.18172 10 Singlet-A 8.8180 140.60 0.0076 0.000 45 47 0.67404 45 48 0.10228 11 Singlet-A 8.8487 140.12 0.0018 0.000 40 47 -0.12014 44 46 -0.10800 44 47 0.64684 12 Singlet-A 8.9269 138.89 0.0180 0.000 43 47 0.66741 13 Singlet-A 8.9576 138.41 0.0049 0.000 43 48 -0.18640 44 48 -0.20010 45 48 0.61264 14 Singlet-A 8.9765 138.12 0.0560 0.000 40 46 -0.18236 40 47 0.42360 40 48 0.13786 40 50 0.13714 41 47 0.32161 44 47 0.17332 44 48 -0.17112 45 48 -0.15310 15 Singlet-A 8.9917 137.89 0.0034 0.000 40 47 0.21075 41 48 0.10478 43 48 0.39173 44 48 0.40636 45 48 0.24650 16 Singlet-A 9.0206 137.45 0.0042 0.000 36 46 0.10448 40 47 -0.22072 41 46 0.15318 41 47 0.41864 41 48 -0.18783 42 47 -0.14696 43 48 -0.16833 44 48 0.30081 17 Singlet-A 9.0361 137.21 0.0141 0.000 40 47 -0.21690 41 47 0.22481 41 48 -0.11704 42 47 0.12374 43 48 0.45082 44 48 -0.34438 18 Singlet-A 9.0478 137.03 0.0163 0.000 42 47 0.63759 42 48 0.10602 43 47 0.10303 43 48 -0.12223 44 48 0.10734 19 Singlet-A 9.1340 135.74 0.0103 0.000 42 47 -0.11621 42 48 0.64137 20 Singlet-A 9.1438 135.59 0.0317 0.000 38 46 0.15632 38 47 0.28934 38 48 -0.31943 39 48 -0.21373 40 47 -0.11036 41 48 0.34480 41 50 -0.10983 PT3687.600S Sat Oct 1 06:17:08 2022 -19.13100 -19.12988 -19.12833 -19.12627 -19.12482 -19.11350 -19.11320 -19.11292 -19.11264 -1.02968 -1.02117 -1.01998 -1.01371 -1.00780 -1.00378 -0.99861 -0.99540 -0.98752 -0.54721 -0.54012 -0.53909 -0.53291 -0.53116 -0.52709 -0.52079 -0.52013 -0.51843 -0.44070 -0.42952 -0.41558 -0.40847 -0.40410 -0.39355 -0.38978 -0.38464 -0.36737 -0.33165 -0.32942 -0.32646 -0.32458 -0.32328 -0.31909 -0.31601 -0.31384 -0.31199 0.00477 0.03985 0.04400 0.05893 0.07517 0.08423 0.09239 0.10199 0.10497 0.11989 0.12196 0.13279 0.13772 0.14519 0.14870 0.15646 0.15773 0.16865 0.17533 0.18425 0.19069 0.19507 0.20292 0.20644 0.21434 0.21934 0.22655 0.23049 0.23841 0.24209 0.24660 0.25076 0.25912 0.26680 0.27132 0.27338 0.27439 0.28013 0.28713 0.28996 0.29501 0.29802 0.30056 0.31309 0.33235 0.35359 0.36768 0.43767 0.44088 0.45783 0.46622 0.46841 0.48330 0.51118 0.51274 0.52483 0.53516 0.53758 0.55218 0.56633 0.57399 0.57737 0.58911 0.59453 0.60812 0.62684 0.63831 0.64254 0.64997 0.66955 0.67305 0.68250 0.93242 0.94541 0.96234 0.97191 0.97404 0.98725 0.99180 1.00554 1.01133 1.02639 1.03012 1.04778 1.04997 1.05442 1.06795 1.07001 1.07324 1.08011 1.08778 1.09385 1.10269 1.10846 1.11624 1.12290 1.13825 1.14248 1.16670 1.21763 1.23178 1.24497 1.27322 1.28011 1.28399 1.29842 1.31134 1.31832 1.32623 1.33841 1.34669 1.36745 1.37648 1.38968 1.41453 1.41891 1.43026 1.43845 1.44661 1.45831 1.49359 1.49743 1.51968 1.55511 1.56647 1.57153 1.57685 1.59236 1.60858 1.61223 1.62167 1.63523 1.65467 1.66705 1.68841 1.71069 1.73605 1.75889 1.76776 1.78470 1.79480 1.82176 1.84296 1.84534 2.01879 2.04045 2.04308 2.05232 2.05649 2.19757 2.22452 2.25245 2.28983 2.31728 2.32240 2.34000 2.35786 2.37177 2.38508 2.38743 2.42832 2.47882 2.53762 2.54420 2.57254 2.58798 2.61509 2.66316 2.69407 2.69687 2.71120 2.71699 2.72963 2.75855 2.76334 2.79289 2.81780 2.83173 2.84317 2.85202 3.06685 3.07892 3.08243 3.08746 3.09035 3.09779 3.11426 3.11948 3.12807 3.14011 3.14406 3.15166 3.16027 3.16523 3.16925 3.17514 3.18622 3.21779 3.29418 3.30602 3.31672 3.32092 3.33066 3.35385 3.35680 3.36470 3.38493 3.67642 3.68014 3.70410 3.71285 3.72208 3.73375 3.74278 3.74808 3.79177 3.90295 3.90706 3.91829 3.92409 3.92815 3.94008 3.94734 3.95280 3.96200 4.99984 5.01541 5.01865 5.03167 5.03616 5.03791 5.04157 5.07466 5.08784 5.35803 5.39073 5.40328 5.42829 5.44403 5.46731 5.47079 5.50849 5.52159 5.64927 5.65841 5.66878 5.67008 5.67750 5.68427 5.74733 5.75587 5.77162 49.87727 49.90767 49.91344 49.92132 49.92353 49.92920 49.93422 49.94770 49.97706 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 -0.781869 0.346785 0.433226 0.392885 0.320827 0.346126 -0.730070 0.373320 -0.749866 0.425387 0.372197 0.339416 -0.745386 0.421980 -0.758857 0.388746 -0.765300 0.400855 -0.784202 0.363077 0.390057 -0.744380 0.391081 0.361660 -0.759148 0.354382 0.397071 -0.00000 5.0914 0.7697 3.5097 6.2316 -54.2988 -46.7908 -76.1999 9.7117 -10.9401 3.0440 4.7977 12.3057 -17.1034 9.7117 -10.9401 3.0440 24.1105 13.6791 33.8967 41.8957 -48.8480 -19.3677 13.2045 29.1022 34.2369 -8.7354 -1137.4287 -694.9039 -749.1111 118.7555 -154.2240 49.2077 -19.6835 -12.6268 74.7150 -275.6016 -305.6850 -256.2775 -18.3964 -19.3337 -4.6125 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF38 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3303374 RMSD=1.548e-09 PG=C01 [X(H18O9)] 0 -0.7379907862 -2.3837069115 0.4906928294 0 -1.053509987 -3.2955498632 0.5076277592 0 -0.8609792333 -2.0313693164 1.4049775335 0 -1.7302234088 0.2889347436 -0.9509910911 0 -0.4072440945 -1.5870315697 3.5766548315 0 0.5617901679 -0.571838507 -3.7060234935 0 0.8794191357 2.2277616356 -1.6000220129 0 0.8461224788 1.4167058641 -2.1452841082 0 -0.1106994107 1.2336120145 2.1224921317 0 0.7437285232 1.1071700708 1.6327735986 0 0.0070922453 2.2502094015 -1.160259907 0 0.0594794369 1.9089116174 2.7910006044 0 -1.0284133037 -1.2152585056 2.9381770866 0 -0.6737284697 -0.3223750091 2.7229972669 0 -1.7204671133 -0.5750185721 -1.4115337728 0 -1.4445313791 -1.2226386397 -0.7304729953 0 0.6225580286 -0.3139963266 -2.7782857797 0 -0.2792773006 -0.4447491476 -2.3934442683 0 2.0746270681 0.8787368379 0.5718184847 0 1.7549314187 1.4154400702 -0.1848864789 0 2.0071676346 -0.0458664142 0.2447148373 0 1.7506737594 -1.6558272858 -0.5591297408 0 0.9144407179 -1.9788245267 -0.1648813269 0 1.4755501598 -1.2820906521 -1.4189485403 0 -1.5197955975 1.91764957 -0.1393596736 0 -2.2646255269 2.5130496977 0.0078791042 0 -1.1195603175 1.7510042343 0.7436013189 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:-.738,-2.3837,.4907;-1.0535,-3.2955,.5076;-.861,-2.0314,1.405;-1.7302,.2889,-.951;-.4072,-1.587,3.5767;.5618,-.5718,-3.706;.8794,2.2278,-1.6;.8461,1.4167,-2.1453;-.1107,1.2336,2.1225;.7437,1.1072,1.6328;.0071,2.2502,-1.1603;.0595,1.9089,2.791;-1.0284,-1.2153,2.9382;-.6737,-.3224,2.723;-1.7205,-.575,-1.4115;-1.4445,-1.2226,-.7305;.6226,-.314,-2.7783;-.2793,-.4447,-2.3934;2.0746,.8787,.5718;1.7549,1.4154,-.1849;2.0072,-.0459,.2447;1.7507,-1.6558,-.5591;.9144,-1.9788,-.1649;1.4755,-1.2821,-1.4189;-1.5198,1.9177,-.1394;-2.2646,2.513,.0079;-1.1196,1.751,.7436; 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 CONF38 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 610.7547292777 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) -0.0260101348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965037 0.000000 0.987514 1.562196 0.000000 3.194682 3.928618 3.419062 0.000000 3.204254 3.571501 2.262630 5.076328 0.000000 4.752339 5.270925 5.502439 3.685710 7.416674 0.000000 5.315331 6.219757 5.495380 3.315196 6.557906 3.517654 0.000000 4.888857 5.731658 5.235244 3.055448 6.582853 2.543828 0.977871 0.000000 4.017619 4.899999 3.426055 3.600218 3.187249 6.138688 3.978163 4.377550 0.000000 3.960563 4.886713 3.532337 3.669576 3.515983 5.599547 3.424194 3.792099 0.992904 0.000000 4.975337 5.887459 5.066153 2.628432 6.110193 3.840906 0.977164 1.539147 3.438576 3.106478 0.000000 4.934972 5.791283 4.277162 4.453073 3.613406 6.972644 4.478286 5.022746 0.965347 1.566038 3.966319 0.000000 2.727599 3.199346 1.744927 4.228565 0.965257 6.862080 6.007451 6.023512 2.739436 3.199725 5.466162 3.311436 0.000000 3.039145 3.727179 2.166310 3.871443 1.548903 6.551416 5.253947 5.388368 1.760314 2.289404 4.707589 2.349651 0.984553 0.000000 2.802691 3.395483 3.285181 0.979086 5.256496 3.236262 3.827599 3.330576 4.283904 4.262608 3.321071 5.196096 4.450711 4.272451 0.000000 1.827163 2.445967 2.356847 1.554060 4.445233 3.647296 4.249956 3.770269 3.993956 3.975101 3.788483 4.946659 3.692181 3.651174 0.979488 0.000000 4.101343 4.743005 4.759196 3.039426 6.562498 0.964817 2.813328 1.856341 5.191376 4.635929 3.093858 6.022900 6.017967 5.651950 2.725052 3.048283 0.000000 3.505456 4.140377 4.157373 2.173524 6.079742 1.564101 3.019008 2.189320 4.820684 4.434572 2.977508 5.703766 5.438849 5.133083 1.748756 2.174489 0.989195 0.000000 4.308241 5.216707 4.216712 4.140495 4.611804 4.763694 2.822283 3.030063 2.702994 1.717294 3.025844 3.169677 4.428694 3.691029 4.522149 4.300723 3.841135 4.010644 0.000000 4.593973 5.528141 4.609897 3.741956 5.276271 4.215598 1.851755 2.160809 2.972816 2.102724 2.168671 3.460343 4.941772 4.168234 4.188673 4.182545 3.316465 3.532143 0.981253 0.000000 3.614125 4.471836 3.676234 3.938261 4.393905 4.239587 3.137556 3.033025 3.106199 2.202834 3.353538 3.754759 4.223384 3.661358 4.113201 3.774919 3.335801 3.513804 0.983076 1.543890 0.000000 2.797389 3.419080 3.289298 4.006532 4.665411 3.534320 4.113977 3.574151 4.359434 3.667770 4.319555 5.175990 4.488717 4.292805 3.734108 3.228985 2.828040 2.992010 2.794281 3.093988 1.817671 0.000000 1.823249 2.461476 2.370513 3.571407 3.987411 3.826704 4.444797 3.931449 4.074646 3.575482 4.438332 4.958093 3.739878 3.688624 3.235360 2.540957 3.112351 2.957168 3.170870 3.496835 2.257908 0.979308 0.000000 3.124108 3.763225 3.741035 3.600568 5.347332 2.563226 3.564719 2.864829 4.624581 3.944254 3.834114 5.469134 5.025818 4.764050 3.273306 3.000735 1.874193 2.174903 2.998537 2.979536 2.139776 0.977067 1.540444 0.000000 4.416996 5.273847 4.291126 1.831867 5.227746 4.821996 2.825940 3.142013 2.751260 2.986783 1.866606 3.328843 4.419027 3.731840 2.805725 3.196324 4.066184 3.492952 3.808541 3.313325 4.054920 4.862295 4.594417 4.565937 0.000000 5.151888 5.954526 4.957202 2.480263 5.744275 5.594482 3.542845 3.938888 3.278406 3.696887 2.567944 3.675896 4.900525 4.235853 3.441948 3.895265 4.908231 4.296107 4.670987 4.171180 4.985214 5.815811 5.505746 5.516144 0.964859 0.000000 4.159975 5.052500 3.848458 2.319957 4.435772 5.293553 3.117016 3.510174 1.785171 2.162636 2.267871 2.367892 3.690960 2.900978 3.227395 3.334824 4.438794 3.920263 3.315598 3.039308 3.640613 4.641320 4.344436 4.539921 0.983656 1.559864 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4959,-2.036,.3915;1.9142,-2.8754,.6192;2.2268,-1.3781,.3013;-.463,-.0355,1.9299;3.8988,-.1967,-.662;-3.2534,-1.8678,.3676;-2.4252,1.4925,-.2623;-2.6228,.541,-.1531;1.5297,1.9125,-.3496;.904,1.6029,-1.0555;-1.8032,1.6875,.4657;1.8484,2.7785,-.6331;3.3634,-.0653,.1304;2.7633,.6848,-.0852;-.5777,-1.0069,1.9716;.1852,-1.374,1.4789;-2.527,-1.2969,.0896;-1.8929,-1.264,.8481;-.3274,.9847,-2.0806;-1.1076,1.222,-1.535;-.2803,.0058,-2.0039;-.3711,-1.7797,-1.6758;.3208,-1.9243,-.9981;-1.1991,-1.7323,-1.1593;-.3593,1.7712,1.6457;-.2341,2.3944,2.3716;.3835,1.923,1.019; 0.8157611 0.6511832 0.5649241 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 513 RedAO= T EigKep= 1.49D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337425780364 -688.354310799554 -0.016885019190 -688.354383204637 -0.000072405083 -688.354396264303 -0.000013059667 -688.354403236862 -0.000006972559 -688.354403293384 -0.000000056521 -688.354403306085 -0.000000012701 -688.354403306383 -0.000000000298 -688.354403306 8 6.859064338963e+02 -2.849147478398e+03 8.641480151971e+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. PT1136.200S Sat Oct 1 06:19:31 2022 -19.13063 -19.12966 -19.12802 -19.12589 -19.12469 -19.11344 -19.11316 -19.11259 -19.11258 -1.02879 -1.02031 -1.01902 -1.01279 -1.00676 -1.00272 -0.99756 -0.99435 -0.98639 -0.54620 -0.53910 -0.53794 -0.53190 -0.53017 -0.52614 -0.51972 -0.51908 -0.51726 -0.44081 -0.42951 -0.41567 -0.40854 -0.40431 -0.39376 -0.38990 -0.38479 -0.36760 -0.33185 -0.32972 -0.32665 -0.32478 -0.32353 -0.31921 -0.31624 -0.31408 -0.31223 0.00367 0.03824 0.04206 0.05731 0.07332 0.08269 0.09085 0.10033 0.10444 0.11908 0.12110 0.13125 0.13633 0.14294 0.14696 0.15482 0.15627 0.16710 0.17359 0.18210 0.18825 0.19250 0.19950 0.20283 0.21123 0.21672 0.22221 0.22662 0.23449 0.23804 0.24242 0.24710 0.25539 0.26355 0.26688 0.26929 0.27157 0.27751 0.28216 0.28521 0.29199 0.29584 0.29623 0.30949 0.32093 0.33621 0.35977 0.40347 0.40572 0.44196 0.45086 0.45325 0.46176 0.47942 0.48652 0.49322 0.49610 0.51029 0.51931 0.52512 0.52711 0.53389 0.54345 0.54523 0.55964 0.57309 0.57374 0.58353 0.58731 0.60043 0.60650 0.61008 0.63080 0.64165 0.65461 0.66079 0.67035 0.67547 0.68825 0.69096 0.69799 0.72482 0.73681 0.74073 0.76585 0.77990 0.79617 0.80230 0.81305 0.81912 0.83496 0.84156 0.84537 0.85557 0.86417 0.86860 0.87099 0.88046 0.88609 0.90007 0.90155 0.90637 0.91275 0.92539 0.92948 0.93780 0.94497 0.94765 0.96416 0.96862 0.97138 0.98354 0.98989 0.99734 0.99845 1.01514 1.02090 1.02530 1.02750 1.03750 1.04978 1.05486 1.05762 1.07575 1.08175 1.08711 1.09902 1.10060 1.10916 1.11717 1.12272 1.13085 1.14245 1.15389 1.16495 1.17966 1.18455 1.18980 1.19916 1.20859 1.22658 1.23744 1.24569 1.24874 1.25554 1.26841 1.28850 1.29836 1.31284 1.32206 1.33777 1.33969 1.34282 1.36084 1.37583 1.39384 1.39955 1.41988 1.42267 1.42397 1.44985 1.46142 1.47596 1.49662 1.50501 1.50803 1.52314 1.54521 1.55951 1.56344 1.57276 1.57484 1.58215 1.58897 1.59697 1.61835 1.64250 1.66474 1.69368 1.70210 1.73052 1.75693 1.76717 1.77389 1.81147 1.83332 1.85305 1.88736 1.91233 1.95097 1.97923 2.03962 2.07184 2.07875 2.09344 2.15060 2.17898 2.19761 2.21804 2.22874 2.25403 2.25930 2.26897 2.28288 2.32743 2.34210 2.37145 2.70752 2.71881 2.73387 2.73502 2.73888 2.75184 2.75853 2.77897 2.79166 2.81887 2.84448 2.87081 2.88154 2.91602 2.93460 2.95170 2.98900 3.01501 3.09142 3.10825 3.11235 3.15369 3.17635 3.17729 3.19191 3.21597 3.22377 3.23396 3.24691 3.27012 3.28877 3.29137 3.30153 3.31324 3.33253 3.34261 3.37035 3.37877 3.38123 3.40018 3.41930 3.43045 3.43784 3.43841 3.44547 3.44949 3.46341 3.47222 3.48309 3.48635 3.49966 3.50327 3.52271 3.52678 3.54038 3.54935 3.55713 3.56464 3.57882 3.59695 3.60981 3.62278 3.64104 3.80182 3.81807 3.82745 3.85447 3.86600 3.92795 3.96274 3.97219 3.99009 4.01223 4.02703 4.03336 4.07143 4.07790 4.10158 4.12109 4.14568 4.15952 4.17514 4.18064 4.18927 4.19521 4.22195 4.22491 4.25368 4.25818 4.29828 4.31770 4.32852 4.34783 4.36490 4.36691 4.37413 4.39082 4.42962 4.44589 4.63692 4.64109 4.64667 4.65438 4.65740 4.72422 4.76228 4.77993 4.79379 4.84699 4.84907 4.86452 4.86824 4.87398 4.89673 4.89893 4.91423 4.91885 5.02295 5.03861 5.04630 5.04878 5.05206 5.13339 5.14462 5.15975 5.17590 5.19159 5.19436 5.21482 5.21621 5.23386 5.24577 5.25628 5.26504 5.27694 5.28772 5.29517 5.30123 5.31018 5.31873 5.33313 5.35111 5.37034 5.37495 5.37798 5.38448 5.38666 5.39387 5.40924 5.41488 5.42499 5.43167 5.43970 5.45018 5.46385 5.46803 5.47440 5.48346 5.53385 5.54787 5.55803 5.56821 5.57205 5.57627 5.58072 5.58579 5.59356 5.59982 5.61132 5.62558 5.63804 5.64321 5.64817 5.68967 5.69163 5.71411 5.73210 5.75276 5.76472 5.77959 5.79421 5.80072 5.82699 5.87012 5.88505 5.91485 5.92551 5.95231 5.97012 6.92487 6.94563 6.95568 6.97078 6.97827 6.99382 7.00492 7.01703 7.01815 7.02350 7.03503 7.05546 7.07194 7.07323 7.09839 7.11927 7.13324 7.18358 14.36172 14.36973 14.37567 14.37985 14.38375 14.38718 14.38783 14.39370 14.39954 14.40128 14.40421 14.41181 14.41732 14.42100 14.43723 14.44199 14.44701 14.45746 14.45913 14.46041 14.47269 14.48541 14.49017 14.49881 14.50768 14.51330 14.53873 14.67040 14.67140 14.67758 14.67830 14.68173 14.69058 14.70233 14.70990 14.71857 15.04469 15.06060 15.06269 15.06388 15.06845 15.07724 15.07965 15.08823 15.09465 50.01124 50.01740 50.02819 50.03453 50.04507 50.06600 50.07633 50.08208 50.10764 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 -0.765370 0.299956 0.483683 0.429555 0.298954 0.306259 -0.796530 0.393457 -0.796228 0.505013 0.390976 0.297406 -0.815004 0.502787 -0.859165 0.430146 -0.756814 0.463086 -0.862697 0.409801 0.427729 -0.815363 0.425081 0.384860 -0.742395 0.314210 0.446607 -0.00000 4.9557 0.7778 3.3836 6.0508 -53.7036 -46.4877 -74.9436 9.3466 -10.4499 2.9162 4.6747 11.8906 -16.5653 9.3466 -10.4499 2.9162 23.2159 13.7478 32.4827 40.6617 -47.7609 -18.8214 12.6106 28.2499 33.2663 -8.3718 -1127.0803 -693.4876 -736.4748 114.3121 -146.4126 46.5910 -19.9499 -13.5914 73.2368 -273.3188 -304.0485 -252.0801 -18.6816 -18.3613 -4.4488 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF38 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3544033 RMSD=7.395e-09 Dipole=-1.8131415,-0.2895483,1.5151852 Quadrupole=-15.0382068,4.2745955,10.7636113,-5.0001791,0.680123,5.3577417 PG=C01 [X(H18O9)] 0 -0.7379907862 -2.3837069115 0.4906928294 0 -1.053509987 -3.2955498632 0.5076277592 0 -0.8609792333 -2.0313693164 1.4049775335 0 -1.7302234088 0.2889347436 -0.9509910911 0 -0.4072440945 -1.5870315697 3.5766548315 0 0.5617901679 -0.571838507 -3.7060234935 0 0.8794191357 2.2277616356 -1.6000220129 0 0.8461224788 1.4167058641 -2.1452841082 0 -0.1106994107 1.2336120145 2.1224921317 0 0.7437285232 1.1071700708 1.6327735986 0 0.0070922453 2.2502094015 -1.160259907 0 0.0594794369 1.9089116174 2.7910006044 0 -1.0284133037 -1.2152585056 2.9381770866 0 -0.6737284697 -0.3223750091 2.7229972669 0 -1.7204671133 -0.5750185721 -1.4115337728 0 -1.4445313791 -1.2226386397 -0.7304729953 0 0.6225580286 -0.3139963266 -2.7782857797 0 -0.2792773006 -0.4447491476 -2.3934442683 0 2.0746270681 0.8787368379 0.5718184847 0 1.7549314187 1.4154400702 -0.1848864789 0 2.0071676346 -0.0458664142 0.2447148373 0 1.7506737594 -1.6558272858 -0.5591297408 0 0.9144407179 -1.9788245267 -0.1648813269 0 1.4755501598 -1.2820906521 -1.4189485403 0 -1.5197955975 1.91764957 -0.1393596736 0 -2.2646255269 2.5130496977 0.0078791042 0 -1.1195603175 1.7510042343 0.7436013189