Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF128 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8039,-2.9432,1.0582;-1.7237,-3.4916,.2717;-.8714,-2.7841,1.3435;-3.2879,-.3541,.0932;2.0197,-.2391,-.2072;.7938,2.1706,-3.0026;2.829,1.3531,.1091;2.0506,1.9464,.0834;-.5377,-.4837,-2.0292;-.3934,.4566,-2.2615;3.0711,1.3175,1.0389;-1.2484,-.4692,-1.3627;1.5822,-1.0915,-.4031;.826,-.8686,-.9907;-2.339,-.5121,.1082;-2.2135,-1.4286,.4658;-.078,2.1902,-2.5963;.091,2.4793,-1.676;-.6709,.9993,1.6196;.081,.3995,1.6698;-1.3365,.4984,1.0982;.7395,-2.3955,1.7719;.6461,-1.7413,2.4715;1.0569,-1.8824,.9866;.4866,2.7795,.0092;-.0129,2.179,.6186;.4207,3.6631,.3842; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211454/Gau-2702.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211454/" 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 CONF128 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 1 1 1 3 4 5 5 6 7 7 8 9 9 9 10 12 13 13 15 15 17 18 19 19 19 22 22 25 25 2 3 16 22 15 7 13 17 8 11 25 10 12 14 17 15 14 24 16 21 18 25 20 21 26 23 24 26 27 0.9622 0.988 1.6771 1.7117 0.9621 1.8138 0.978 0.9621 0.9791 0.9615 1.7736 0.9793 0.9744 1.7568 1.7936 1.8316 0.9833 1.6831 0.9918 1.7339 0.9793 1.7569 0.9631 0.9828 1.6813 0.9623 0.9902 0.9907 0.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 5 5 8 10 10 12 5 5 14 4 4 4 12 12 16 6 6 10 20 20 21 3 3 23 8 8 8 18 18 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 16 16 8 11 11 12 14 14 14 24 24 12 16 21 16 21 21 10 18 18 21 26 26 23 24 24 18 26 27 26 27 27 104.4342 104.2575 100.7806 99.9397 104.3883 104.3564 104.8043 103.6604 99.5023 105.4321 112.5694 111.097 124.811 106.3961 118.9143 103.6395 95.7724 105.0412 102.6193 104.2661 98.0628 103.8263 99.3504 107.863 104.1724 102.7574 104.8005 99.1183 97.7128 118.3889 111.8945 121.0196 106.4031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 7 7 9 9 9 1 17 15 13 19 1 7 7 9 9 9 1 17 15 13 19 3 5 8 10 12 14 16 18 21 24 26 3 5 8 10 12 14 16 18 21 24 26 22 13 25 17 15 13 15 25 19 22 25 22 13 25 17 15 13 15 25 19 22 25 6 6 1 5 8 1 5 1 5 2 5 6 6 1 5 8 1 5 1 5 2 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.7809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.6418 170.9932 176.9551 172.8661 179.292 173.1452 174.2783 172.887 177.7081 171.6136 178.7859 179.2671 182.3678 181.4261 187.9983 179.9342 180.3496 174.602 182.2415 177.3764 181.7087 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 2 2 2 3 3 3 2 2 16 16 8 8 11 11 5 5 5 11 11 11 10 10 12 12 10 10 10 14 14 14 12 12 14 14 5 5 14 14 4 4 12 12 16 16 6 6 6 10 10 10 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 15 15 22 22 22 22 13 13 13 13 25 25 25 25 25 25 13 13 13 13 15 15 15 15 15 15 17 17 17 17 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 4 12 21 4 12 21 23 24 23 24 14 24 14 24 18 26 27 18 26 27 5 24 5 24 4 16 21 4 16 21 6 18 6 18 3 23 3 23 20 26 20 26 20 26 8 26 27 8 26 27 8 18 27 8 18 27 94.8223 -39.1056 -137.521 -157.8934 68.1788 -30.2366 171.588 63.0523 64.4743 -44.0614 32.0086 -89.369 139.8638 18.4862 -64.3779 48.6511 161.5745 -170.5187 -57.4897 55.4337 9.8783 132.0598 -98.0097 24.1718 75.015 -162.7593 -56.6424 -179.8855 -57.6599 48.457 161.3901 55.0436 58.2772 -48.0693 130.9255 21.9807 12.3623 -96.5825 159.6707 -97.3685 -64.7755 38.1854 40.2874 143.2483 -32.397 -133.3633 98.7286 71.4636 -29.5028 -157.4109 -5.9022 94.932 -127.5047 -112.7158 -11.8816 125.6817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 597.9273055904 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= 2.08D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 32 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00082 0.00167 0.00262 0.00350 0.00367 0.00409 0.00474 0.00577 0.00631 0.00803 0.00899 0.01044 0.01187 0.01248 0.01381 0.01525 0.01824 0.02080 0.02498 0.02877 0.03540 0.03652 0.03875 0.04124 0.04392 0.04445 0.04548 0.04816 0.04917 0.05138 0.05147 0.05605 0.05616 0.05840 0.06111 0.06265 0.06561 0.06598 0.06792 0.06920 0.07035 0.07268 0.07427 0.07704 0.07892 0.07961 0.08131 0.08384 0.08415 0.08495 0.09182 0.10330 0.10737 0.11604 0.12853 0.19590 0.45317 0.46965 0.47700 0.48274 0.49295 0.49415 0.49538 0.50048 0.50466 0.51173 0.53870 0.55009 0.55034 0.55134 0.55210 0.55464 0.57441 0.64696 -3.59237210e-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 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 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 1.82386 1.86503 3.28176 3.32253 1.82319 3.46034 1.85215 1.82394 1.85400 1.82377 3.40620 1.85342 1.84778 3.38280 3.43545 3.45302 1.85957 3.26852 1.86776 3.37660 1.85690 3.35693 1.82690 1.85676 3.27027 1.82411 1.86996 1.86934 1.82383 1.83727 1.93631 1.78244 1.75908 1.90200 1.83140 1.83840 1.80429 1.78498 1.84146 1.98704 1.90813 2.20761 1.86362 2.13185 1.88703 1.52350 1.79832 1.90565 1.83389 1.72353 1.81497 1.77324 1.93272 1.87818 1.86282 1.83630 1.74753 1.68614 2.11800 1.89159 2.11028 1.85840 3.10277 3.11655 2.95662 3.08108 3.05545 3.12157 2.96821 3.00490 3.03267 3.08052 2.97210 3.08754 3.12383 3.23089 3.16217 3.29450 3.11765 3.19085 3.11663 3.21215 3.09260 3.16612 1.54474 -0.91999 -2.47567 -2.81193 1.00653 -0.54915 -2.95916 1.37176 1.30258 -0.64969 0.55967 -1.53597 2.48347 0.38783 -1.13219 0.77381 2.75355 -3.07368 -1.16769 0.81206 0.17728 2.32681 -1.73257 0.41696 1.19366 -2.84316 -1.05781 3.04931 -0.98751 0.79784 2.97927 1.07887 1.12693 -0.77348 2.26507 0.26550 0.20217 -1.79740 2.87179 -1.55106 -1.09784 0.76249 0.78175 2.64209 -0.69019 -2.42967 1.71272 1.25333 -0.48614 -2.62694 -0.19150 1.56876 -2.36140 -2.08601 -0.32575 2.02728 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 -0.00001 0.00001 -0.00029 -0.00011 0.00000 -0.00004 0.00001 -0.00000 -0.00001 0.00001 0.00023 -0.00001 -0.00001 -0.00003 0.00030 0.00021 0.00001 -0.00016 0.00003 0.00007 -0.00001 0.00008 -0.00001 0.00000 0.00025 0.00000 0.00003 -0.00002 0.00001 0.00007 0.00006 -0.00007 -0.00037 -0.00041 -0.00002 -0.00004 0.00017 0.00010 0.00002 -0.00007 -0.00002 0.00027 -0.00001 -0.00030 0.00013 -0.00018 0.00008 -0.00014 0.00004 -0.00016 0.00001 0.00007 -0.00003 0.00009 -0.00000 0.00005 0.00066 -0.00015 -0.00007 0.00003 -0.00040 -0.00004 0.00008 0.00022 0.00023 0.00008 -0.00020 -0.00003 0.00008 -0.00016 0.00022 0.00009 0.00004 -0.00004 0.00008 -0.00003 -0.00006 0.00012 -0.00016 0.00009 -0.00004 0.00025 -0.00009 -0.00006 0.00024 -0.00027 -0.00013 0.00032 -0.00018 -0.00004 0.00036 0.00027 0.00028 0.00018 -0.00041 -0.00036 -0.00075 -0.00071 0.00028 0.00038 0.00021 0.00084 0.00094 0.00077 -0.00012 -0.00015 -0.00019 -0.00022 -0.00049 -0.00004 -0.00002 -0.00033 0.00013 0.00014 0.00055 0.00060 0.00038 0.00042 0.00014 -0.00002 0.00015 -0.00001 -0.00061 -0.00047 -0.00050 -0.00037 -0.00039 -0.00025 -0.00020 -0.00024 0.00009 -0.00044 -0.00047 -0.00014 0.00005 0.00071 0.00019 0.00002 0.00068 0.00015 0.00000 -0.00002 -0.00005 0.00012 -0.00001 -0.00005 -0.00001 -0.00000 -0.00001 -0.00001 -0.00010 -0.00001 -0.00002 -0.00003 -0.00007 0.00000 0.00000 0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00013 -0.00000 -0.00001 0.00001 -0.00000 -0.00008 0.00008 -0.00001 -0.00002 -0.00004 0.00003 0.00004 0.00009 0.00004 0.00002 -0.00002 -0.00001 0.00008 -0.00003 0.00002 0.00004 -0.00006 -0.00008 0.00003 -0.00005 -0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00007 0.00002 0.00013 0.00001 -0.00002 -0.00007 -0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00021 -0.00002 -0.00006 -0.00004 -0.00011 -0.00014 0.00030 0.00019 0.00003 0.00010 0.00019 -0.00003 0.00011 -0.00017 -0.00002 -0.00003 -0.00008 0.00013 0.00015 0.00009 0.00017 0.00006 -0.00000 0.00008 0.00007 -0.00002 0.00002 -0.00006 0.00011 0.00013 0.00011 0.00013 -0.00006 -0.00012 -0.00015 -0.00002 -0.00008 -0.00011 0.00012 0.00006 0.00005 -0.00001 -0.00007 -0.00005 -0.00012 0.00010 0.00013 0.00005 -0.00003 0.00003 -0.00008 -0.00002 -0.00007 -0.00013 -0.00008 -0.00015 -0.00015 -0.00024 -0.00011 -0.00019 -0.00008 -0.00017 -0.00002 -0.00005 0.00009 -0.00002 -0.00005 0.00009 -0.00004 0.00014 -0.00002 -0.00006 0.00012 -0.00004 -0.00000 -0.00001 -0.00034 0.00001 -0.00000 -0.00008 -0.00000 -0.00000 -0.00002 -0.00000 0.00013 -0.00002 -0.00003 -0.00006 0.00024 0.00021 0.00001 -0.00012 0.00003 0.00010 -0.00002 0.00006 -0.00001 -0.00000 0.00012 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00014 -0.00008 -0.00039 -0.00045 0.00000 0.00001 0.00026 0.00014 0.00003 -0.00009 -0.00002 0.00035 -0.00004 -0.00028 0.00017 -0.00024 0.00000 -0.00011 -0.00001 -0.00019 -0.00000 0.00004 -0.00006 0.00010 0.00007 0.00006 0.00079 -0.00014 -0.00009 -0.00004 -0.00041 -0.00008 0.00011 0.00023 0.00022 0.00007 0.00001 -0.00005 0.00002 -0.00020 0.00011 -0.00005 0.00034 0.00015 0.00011 0.00008 0.00013 0.00010 -0.00005 -0.00008 -0.00005 0.00022 -0.00018 0.00007 0.00039 -0.00018 0.00004 0.00038 -0.00018 0.00004 0.00043 0.00025 0.00030 0.00012 -0.00030 -0.00023 -0.00064 -0.00057 0.00022 0.00027 0.00006 0.00082 0.00086 0.00066 0.00000 -0.00009 -0.00014 -0.00023 -0.00056 -0.00008 -0.00014 -0.00022 0.00026 0.00019 0.00052 0.00063 0.00029 0.00040 0.00007 -0.00015 0.00007 -0.00015 -0.00077 -0.00071 -0.00061 -0.00056 -0.00047 -0.00042 -0.00023 -0.00030 0.00018 -0.00046 -0.00053 -0.00005 0.00000 0.00085 0.00017 -0.00005 0.00080 0.00011 1.82386 1.86502 3.28142 3.32253 1.82319 3.46025 1.85215 1.82394 1.85397 1.82377 3.40633 1.85341 1.84775 3.38274 3.43569 3.45323 1.85958 3.26840 1.86778 3.37671 1.85687 3.35699 1.82689 1.85676 3.27039 1.82411 1.86998 1.86933 1.82384 1.83726 1.93645 1.78237 1.75869 1.90155 1.83140 1.83841 1.80454 1.78511 1.84149 1.98694 1.90811 2.20796 1.86359 2.13156 1.88719 1.52326 1.79832 1.90553 1.83388 1.72334 1.81496 1.77328 1.93266 1.87828 1.86290 1.83636 1.74831 1.68600 2.11792 1.89156 2.10987 1.85831 3.10288 3.11678 2.95685 3.08115 3.05546 3.12151 2.96824 3.00470 3.03278 3.08047 2.97243 3.08769 3.12394 3.23097 3.16230 3.29459 3.11760 3.19077 3.11657 3.21237 3.09242 3.16619 1.54512 -0.92017 -2.47563 -2.81155 1.00634 -0.54912 -2.95873 1.37201 1.30288 -0.64957 0.55937 -1.53620 2.48283 0.38726 -1.13197 0.77407 2.75361 -3.07286 -1.16682 0.81271 0.17729 2.32672 -1.73271 0.41673 1.19310 -2.84324 -1.05796 3.04908 -0.98725 0.79803 2.97979 1.07950 1.12722 -0.77307 2.26515 0.26535 0.20224 -1.79756 2.87102 -1.55178 -1.09846 0.76193 0.78128 2.64167 -0.69042 -2.42997 1.71290 1.25287 -0.48667 -2.62699 -0.19150 1.56961 -2.36123 -2.08606 -0.32495 2.02739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001568 0.000401 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.795556e-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 1 1 1 3 4 5 5 6 7 7 8 9 9 9 10 12 13 13 15 15 17 18 19 19 19 22 22 25 25 2 3 16 22 15 7 13 17 8 11 25 10 12 14 17 15 14 24 16 21 18 25 20 21 26 23 24 26 27 0.9651 0.9869 1.7366 1.7582 0.9648 1.8311 0.9801 0.9652 0.9811 0.9651 1.8025 0.9808 0.9778 1.7901 1.818 1.8273 0.984 1.7296 0.9884 1.7868 0.9826 1.7764 0.9668 0.9826 1.7306 0.9653 0.9895 0.9892 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 5 5 8 10 10 12 5 5 14 4 4 4 12 12 16 6 6 10 20 20 21 3 3 23 8 8 8 18 18 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 16 16 8 11 11 12 14 14 14 24 24 12 16 21 16 21 21 10 18 18 21 26 26 23 24 24 18 26 27 26 27 27 105.2678 110.9422 102.1266 100.7876 108.9763 104.9313 105.3328 103.378 102.2718 105.5081 113.8488 109.328 126.4868 106.7776 122.1458 108.1186 87.29 103.0363 109.1857 105.0743 98.751 103.9899 101.5992 110.7368 107.6118 106.7319 105.212 100.1259 96.6087 121.3527 108.3804 120.9101 106.4783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 7 7 9 9 9 1 17 15 13 19 1 7 7 9 9 9 1 17 15 13 3 5 8 10 12 14 16 18 21 24 26 3 5 8 10 12 14 16 18 21 24 22 13 25 17 15 13 15 25 19 22 25 22 13 25 17 15 13 15 25 19 22 6 6 1 5 8 1 5 1 5 2 5 6 6 1 5 8 1 5 1 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.7754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5651 169.4021 176.533 175.0645 178.8525 170.0661 172.1682 173.7591 176.5009 170.2887 176.903 178.9824 185.1164 181.1792 188.7608 178.628 182.8223 178.5696 184.0427 177.1927 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 2 2 2 3 3 3 2 2 16 16 8 8 11 11 5 5 5 11 11 11 10 10 12 12 10 10 10 14 14 14 12 12 14 14 5 5 14 14 4 4 12 12 16 16 6 6 6 10 10 10 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 15 15 15 15 15 15 22 22 22 22 13 13 13 13 25 25 25 25 25 25 13 13 13 13 15 15 15 15 15 15 17 17 17 17 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 4 12 21 4 12 21 23 24 23 24 14 24 14 24 18 26 27 18 26 27 5 24 5 24 4 16 21 4 16 21 6 18 6 18 3 23 3 23 20 26 20 26 20 26 8 26 27 8 26 27 8 18 27 8 18 88.5069 -52.7118 -141.8457 -161.1117 57.6697 -31.4642 -169.5472 78.5959 74.6323 -37.2246 32.0669 -88.0044 142.2924 22.2211 -64.8697 44.3359 157.7667 -176.1091 -66.9034 46.5274 10.1575 133.3165 -99.2692 23.8898 68.3915 -162.9009 -60.6083 174.7125 -56.5799 45.7127 170.6996 61.8145 64.5682 -44.3169 129.7792 15.212 11.5836 -102.9836 164.5413 -88.8694 -62.9018 43.6875 44.7912 151.3806 -39.5452 -139.2098 98.1314 71.8106 -27.854 -150.5128 -10.9722 89.8831 -135.298 -119.5195 -18.6643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0252048838 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8039,-2.9432,1.0582;-1.7237,-3.4916,.2717;-.8714,-2.7841,1.3435;-3.2879,-.3541,.0932;2.0197,-.2391,-.2071;.7938,2.1706,-3.0026;2.829,1.3531,.1091;2.0506,1.9464,.0834;-.5377,-.4837,-2.0292;-.3934,.4566,-2.2615;3.0711,1.3175,1.0389;-1.2484,-.4692,-1.3627;1.5822,-1.0915,-.4031;.826,-.8686,-.9907;-2.339,-.5121,.1082;-2.2135,-1.4286,.4658;-.0781,2.1902,-2.5963;.0909,2.4793,-1.676;-.6709,.9993,1.6196;.0811,.3995,1.6698;-1.3365,.4984,1.0982;.7395,-2.3955,1.7719;.646,-1.7414,2.4715;1.0569,-1.8824,.9866;.4866,2.7795,.0092;-.013,2.179,.6186;.4207,3.6631,.3842; 0.000000 0.962171 0.000000 0.987984 1.541363 0.000000 3.136468 3.510329 3.647987 0.000000 4.851116 4.982106 4.152192 5.317377 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5.833375 5.769901 5.451537 3.150531 3.782225 5.982993 2.279290 3.908432 3.416680 0.991771 0.000000 6.533489 6.573926 6.395003 4.900028 4.001280 0.962085 4.058478 3.430998 2.771824 1.793599 4.888116 3.156624 4.282132 3.570936 4.441755 5.199299 0.000000 6.361632 6.537440 6.143910 4.751323 3.642432 1.532679 3.457177 2.686990 3.049528 2.160757 4.195450 3.253601 4.073708 3.495463 4.246986 5.016939 0.979349 0.000000 4.140350 4.805581 3.798780 3.318268 3.479920 4.988198 3.828312 3.265478 3.940913 3.928748 3.800081 3.374045 3.679564 3.541649 2.711365 3.099299 4.420861 3.692158 0.000000 3.885962 4.511359 3.339019 3.795211 2.772895 5.047348 3.300955 2.964550 3.852922 3.960243 3.190776 3.423107 2.961965 3.039878 3.020957 3.171154 4.629420 3.939536 0.963148 0.000000 3.473482 4.093080 3.324388 2.354789 3.675861 4.914363 4.365805 3.820852 3.373879 3.489859 4.483435 2.645744 3.647001 3.302818 1.733871 2.209624 4.253868 3.695642 0.982770 1.531634 0.000000 2.697812 3.085409 1.711662 4.817224 3.194585 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4.385947 4.216024 0.990686 0.000000 7.003365 7.470024 6.645077 5.475117 4.258376 3.719824 3.348431 2.386282 4.892801 4.236123 3.599309 4.786842 4.957384 4.752978 5.012480 5.733356 3.361824 2.398891 3.132694 3.524114 3.689568 6.223646 5.797912 5.614312 0.962195 1.563857 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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0.5365671 0.4539454 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= 2.13D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -8.10279023e-01 9.85738759e-02 2.51355233e+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 -0.001573824 -0.000112612 0.001762339 -0.000520532 -0.002784878 -0.002520640 0.001428020 -0.000022807 0.000493127 -0.002897550 0.000720292 -0.000275900 0.001308955 0.002002247 0.000100269 0.002784912 0.000388229 -0.002344593 0.001351444 -0.001681706 -0.002536525 -0.002311128 0.002014145 -0.000501751 0.000840192 -0.002508270 -0.001649831 0.000106713 0.001939709 -0.000839272 0.001873379 -0.000161447 0.003602729 -0.002698963 0.000074832 0.002391601 0.001238236 -0.002326302 -0.000264218 -0.001086080 0.000374362 -0.001029856 0.001315192 0.000669592 -0.001205439 -0.000559847 -0.000163367 0.000187837 -0.002619007 -0.000666331 -0.001940861 0.000604471 0.000954855 0.003212544 -0.000376597 0.002115130 0.001786795 0.002981941 -0.002390205 0.001166797 -0.001688481 -0.001282142 -0.001355858 0.000019383 -0.002146638 0.000639611 -0.000126826 0.001628524 0.002876708 0.000843085 0.000869271 -0.001482632 0.000574972 -0.000332168 -0.001722744 -0.000776363 0.000001454 0.000751372 -0.000035697 0.002826230 0.000698392 0.003602729 0.001624283 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.325177541575 -688.325177858944 -0.000000317369 -688.325177859110 -0.000000000166 -688.325177862787 -0.000000003676 -688.325177862862 -0.000000000075 -688.325177863 5 6.859544081395e+02 -2.811245165860e+03 8.449114926388e+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) PT12703.500S Fri Sep 30 14:36:27 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 -0.753863 0.313496 0.441738 0.345258 0.429081 0.304243 -0.741610 0.423916 -0.791073 0.414778 0.310326 0.376509 -0.845650 0.401638 -0.798530 0.451279 -0.716456 0.410436 -0.660149 0.295202 0.406298 -0.737881 0.302290 0.434560 -0.777808 0.417853 0.344119 -0.00000 -19.13091 -19.12903 -19.12509 -19.12379 -19.12363 -19.12257 -19.12138 -19.11051 -19.10997 -1.02899 -1.02292 -1.01533 -1.01242 -1.01015 -1.00782 -1.00004 -0.99602 -0.98709 -0.54649 -0.54237 -0.53181 -0.53124 -0.52992 -0.52882 -0.52742 -0.52261 -0.52101 -0.43400 -0.43036 -0.42415 -0.41084 -0.39748 -0.39258 -0.38654 -0.38017 -0.37121 -0.33134 -0.32961 -0.32625 -0.32410 -0.32253 -0.32206 -0.32086 -0.31272 -0.31076 0.00140 0.03186 0.04354 0.06013 0.06885 0.07093 0.08979 0.10687 0.10995 0.11511 0.12250 0.12723 0.13708 0.14294 0.15129 0.15716 0.16039 0.16452 0.16848 0.17323 0.17454 0.18325 0.19451 0.19611 0.20890 0.21313 0.21506 0.21981 0.22853 0.23602 0.24007 0.24635 0.25110 0.25901 0.26353 0.27105 0.27988 0.28514 0.28683 0.29235 0.29427 0.29559 0.29919 0.30905 0.31877 0.35393 0.36055 0.38134 0.40783 0.43452 0.45133 0.45546 0.47573 0.49354 0.49497 0.52096 0.52379 0.54134 0.54635 0.55960 0.56715 0.57604 0.58152 0.59457 0.60418 0.61632 0.62880 0.63361 0.65380 0.66522 0.67121 0.70000 0.90619 0.94116 0.95809 0.95947 0.97081 0.97791 0.99239 0.99976 1.00275 1.01983 1.03705 1.04058 1.04519 1.05870 1.06310 1.07333 1.07461 1.08255 1.08635 1.09560 1.10053 1.10436 1.10596 1.12406 1.13099 1.14251 1.14525 1.22457 1.23826 1.24815 1.25378 1.26379 1.27380 1.27974 1.29455 1.31340 1.32054 1.34015 1.34425 1.35517 1.36978 1.37997 1.40153 1.40587 1.41441 1.42939 1.43531 1.44902 1.46453 1.47398 1.49540 1.49838 1.51734 1.57653 1.58605 1.59204 1.60698 1.62997 1.63577 1.64586 1.65695 1.66949 1.69040 1.71662 1.72387 1.74438 1.77569 1.79130 1.80710 1.81665 1.82631 1.86298 2.01862 2.02227 2.03487 2.04101 2.04553 2.06099 2.12868 2.20640 2.26938 2.28210 2.29077 2.32668 2.33746 2.34948 2.38816 2.39841 2.42135 2.44608 2.55558 2.56381 2.57921 2.58965 2.59723 2.60631 2.66592 2.69413 2.70604 2.72180 2.72781 2.73567 2.75724 2.80033 2.81464 2.81737 2.82922 2.87601 3.06998 3.07494 3.07691 3.08334 3.08545 3.10179 3.10865 3.11455 3.12347 3.13303 3.14056 3.14395 3.15452 3.15848 3.17399 3.18268 3.19245 3.19787 3.29511 3.30203 3.30831 3.31839 3.32067 3.33159 3.33860 3.35292 3.36328 3.67013 3.68222 3.70854 3.71647 3.72016 3.73644 3.74257 3.75024 3.75948 3.89400 3.89786 3.90146 3.91686 3.92055 3.92982 3.94124 3.95017 3.95619 4.98328 5.00542 5.00689 5.01669 5.02300 5.02720 5.03038 5.05431 5.07811 5.36127 5.37758 5.38787 5.40639 5.41530 5.42808 5.46136 5.47997 5.49844 5.64626 5.65447 5.66005 5.66553 5.67258 5.67641 5.68417 5.75365 5.77730 49.87620 49.88335 49.89031 49.90305 49.91091 49.92501 49.93657 49.94787 49.96614 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 -0.749963 0.318879 0.432830 0.348669 0.424785 0.310362 -0.736088 0.409837 -0.796372 0.411134 0.314653 0.387454 -0.842134 0.404150 -0.788162 0.433688 -0.729452 0.412487 -0.663428 0.300889 0.403132 -0.726072 0.300662 0.424069 -0.754800 0.405730 0.343063 -0.00000 -7.59241200e-01 -2.72195289e-02 2.49133156e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9298 -0.0692 6.3323 6.6202 -57.0509 -61.1214 -66.7524 -11.1006 -8.5305 5.2340 4.5906 0.5202 -5.1109 -11.1006 -8.5305 5.2340 -47.0806 8.1855 22.3984 21.9898 -26.3715 -3.0283 -21.7655 -6.6169 50.3728 -3.5980 -1740.1023 -802.5571 -541.7421 -60.6115 -154.7007 -156.1407 10.6698 -40.9042 -4.2981 -497.0663 -259.1475 -238.0585 66.0861 10.6234 5.8827 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3251779 8.414E-9 9.527E-6 1.6062696,3.7382373,-5.3445069,8.3323034,4.5493436,4.890111 C01 [X(H18O9)] -0.6384669 1.9444487 1.6110247 -0.000001399 0.000005349 -0.000016104 0.000019392 -0.000009450 -0.000010898 -0.000011088 -0.000016358 -0.000013244 0.000006872 -0.000013346 0.000001077 -0.000001753 -0.000005667 0.000003843 -0.000001318 0.000012565 0.000016356 -0.000012075 0.000019569 0.000011185 0.000002939 -0.000000661 0.000017358 0.000008415 0.000022834 0.000018651 -0.000005260 -0.000001239 -0.000005514 -0.000008156 -0.000000741 0.000001617 0.000011371 -0.000003624 -0.000009360 0.000007708 0.000019799 -0.000001055 0.000001211 -0.000003362 -0.000005450 -0.000008157 -0.000005777 -0.000019071 0.000003533 0.000000479 -0.000003918 0.000001637 0.000010595 0.000017163 -0.000009063 0.000001103 -0.000010866 -0.000008930 -0.000004850 -0.000002819 -0.000003384 -0.000001574 0.000002429 0.000007813 -0.000000274 0.000004898 0.000012320 0.000003964 -0.000016982 -0.000000652 -0.000010806 -0.000005616 0.000000398 -0.000003339 0.000004864 0.000004003 -0.000006412 0.000001532 -0.000010162 -0.000001626 0.000005613 -0.000006218 -0.000007150 0.000014312 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:-1.8965,-2.9719,1.1841;-1.8985,-3.6973,.5474;-.9452,-2.8116,1.3924;-3.4017,-.3898,-.0052;2.0801,-.1894,-.1822;.7253,2.332,-3.1027;2.9102,1.4114,.1362;2.1413,2.0208,.133;-.5351,-.4467,-2.0009;-.4023,.4952,-2.24;3.2324,1.4224,1.0459;-1.2754,-.4495,-1.3621;1.6374,-1.0408,-.3819;.8714,-.8108,-.9552;-2.4567,-.5815,.0257;-2.3607,-1.4798,.4266;-.0883,2.2513,-2.5897;.1514,2.5439,-1.6828;-.6061,.8639,1.4843;.1304,.2378,1.4664;-1.3162,.4096,.9795;.7238,-2.4147,1.7773;.7143,-1.8109,2.5303;1.0714,-1.8804,1.0204;.5394,2.8402,.0252;.0404,2.1876,.5762;.3905,3.7062,.4244; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF128 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8965,-2.9719,1.1841;-1.8985,-3.6973,.5474;-.9452,-2.8116,1.3924;-3.4017,-.3898,-.0052;2.0801,-.1894,-.1822;.7253,2.332,-3.1027;2.9102,1.4114,.1362;2.1413,2.0208,.133;-.5351,-.4467,-2.001;-.4023,.4952,-2.24;3.2324,1.4224,1.0459;-1.2754,-.4495,-1.3621;1.6374,-1.0408,-.3819;.8714,-.8108,-.9552;-2.4567,-.5815,.0257;-2.3607,-1.4798,.4266;-.0883,2.2513,-2.5897;.1514,2.5439,-1.6828;-.6061,.8639,1.4843;.1304,.2378,1.4664;-1.3162,.4096,.9795;.7238,-2.4147,1.7773;.7143,-1.8109,2.5303;1.0714,-1.8804,1.0204;.5394,2.8402,.0252;.0404,2.1876,.5762;.3905,3.7062,.4244; Optimization 9Agua-solo CONF128 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/CONF128/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 1 1 1 3 4 5 5 6 7 7 8 9 9 9 10 12 13 13 15 15 17 18 19 19 19 22 22 25 25 2 3 16 22 15 7 13 17 8 11 25 10 12 14 17 15 14 24 16 21 18 25 20 21 26 23 24 26 27 0.9651 0.9869 1.7366 1.7582 0.9648 1.8311 0.9801 0.9652 0.9811 0.9651 1.8025 0.9808 0.9778 1.7901 1.818 1.8273 0.984 1.7296 0.9884 1.7868 0.9826 1.7764 0.9668 0.9826 1.7306 0.9653 0.9895 0.9892 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 3 5 5 8 10 10 12 5 5 14 4 4 4 12 12 16 6 6 10 20 20 21 3 3 23 8 8 8 18 18 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 16 16 8 11 11 12 14 14 14 24 24 12 16 21 16 21 21 10 18 18 21 26 26 23 24 24 18 26 27 26 27 27 105.2678 110.9422 102.1266 100.7876 108.9763 104.9313 105.3328 103.378 102.2718 105.5081 113.8488 109.328 126.4868 106.7776 122.1458 108.1186 87.29 103.0363 109.1857 105.0743 98.751 103.9899 101.5992 110.7368 107.6118 106.7319 105.212 100.1259 96.6087 121.3527 108.3804 120.9101 106.4783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 7 7 9 9 9 1 17 15 13 19 1 7 7 9 9 9 1 17 15 13 19 3 5 8 10 12 14 16 18 21 24 26 3 5 8 10 12 14 16 18 21 24 26 22 13 25 17 15 13 15 25 19 22 25 22 13 25 17 15 13 15 25 19 22 25 6 6 1 5 8 1 5 1 5 2 5 6 6 1 5 8 1 5 1 5 2 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.7754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5651 169.4021 176.533 175.0645 178.8525 170.0661 172.1682 173.7591 176.5009 170.2887 176.903 178.9824 185.1164 181.1792 188.7608 178.628 182.8223 178.5696 184.0427 177.1927 181.4054 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 2 2 2 3 3 3 2 2 16 16 8 8 11 11 5 5 5 11 11 11 10 10 12 12 10 10 10 14 14 14 12 12 14 14 5 5 14 14 4 4 12 12 16 16 6 6 6 10 10 10 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 15 15 22 22 22 22 13 13 13 13 25 25 25 25 25 25 13 13 13 13 15 15 15 15 15 15 17 17 17 17 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 4 12 21 4 12 21 23 24 23 24 14 24 14 24 18 26 27 18 26 27 5 24 5 24 4 16 21 4 16 21 6 18 6 18 3 23 3 23 20 26 20 26 20 26 8 26 27 8 26 27 8 18 27 8 18 27 88.5069 -52.7118 -141.8457 -161.1117 57.6697 -31.4642 -169.5472 78.5959 74.6323 -37.2246 32.0669 -88.0044 142.2924 22.2211 -64.8697 44.3359 157.7667 -176.1091 -66.9034 46.5274 10.1575 133.3165 -99.2692 23.8898 68.3915 -162.9009 -60.6083 174.7125 -56.5799 45.7127 170.6996 61.8145 64.5682 -44.3169 129.7792 15.212 11.5836 -102.9836 164.5413 -88.8694 -62.9018 43.6875 44.7912 151.3806 -39.5452 -139.2098 98.1314 71.8106 -27.854 -150.5128 -10.9722 89.8831 -135.298 -119.5195 -18.6643 116.1546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00038 0.00058 0.00081 0.00121 0.00163 0.00197 0.00204 0.00226 0.00258 0.00338 0.00374 0.00399 0.00441 0.00514 0.00574 0.00611 0.00648 0.00714 0.00730 0.00781 0.00946 0.00994 0.01009 0.01077 0.01106 0.01138 0.01241 0.01283 0.01323 0.01353 0.01407 0.01418 0.01466 0.01526 0.01597 0.01682 0.01719 0.01767 0.01825 0.01848 0.01886 0.01931 0.01957 0.02116 0.02250 0.02699 0.04342 0.04567 0.05160 0.05325 0.05693 0.05873 0.06349 0.06516 0.06585 0.12358 0.40367 0.42048 0.42403 0.44000 0.44377 0.44623 0.44891 0.45640 0.45842 0.46696 0.46798 0.52640 0.52653 0.52658 0.52689 0.52693 0.52837 0.53291 Angle between quadratic step and forces= 73.65 degrees. 1 2 3 0.00202664 0.00000306 0.00000000 0.00000225 0.00000061 0.00000061 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 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 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 1.82386 1.86503 3.28176 3.32253 1.82319 3.46034 1.85215 1.82394 1.85400 1.82377 3.40620 1.85342 1.84778 3.38280 3.43545 3.45302 1.85957 3.26852 1.86776 3.37660 1.85690 3.35693 1.82690 1.85676 3.27027 1.82411 1.86996 1.86934 1.82383 1.83727 1.93631 1.78244 1.75908 1.90200 1.83140 1.83840 1.80429 1.78498 1.84146 1.98704 1.90813 2.20761 1.86362 2.13185 1.88703 1.52350 1.79832 1.90565 1.83389 1.72353 1.81497 1.77324 1.93272 1.87818 1.86282 1.83630 1.74753 1.68614 2.11800 1.89159 2.11028 1.85840 3.10277 3.11655 2.95662 3.08108 3.05545 3.12157 2.96821 3.00490 3.03267 3.08052 2.97210 3.08754 3.12383 3.23089 3.16217 3.29450 3.11765 3.19085 3.11663 3.21215 3.09260 3.16612 1.54474 -0.91999 -2.47567 -2.81193 1.00653 -0.54915 -2.95916 1.37176 1.30258 -0.64969 0.55967 -1.53597 2.48347 0.38783 -1.13219 0.77381 2.75355 -3.07368 -1.16769 0.81206 0.17728 2.32681 -1.73257 0.41696 1.19366 -2.84316 -1.05781 3.04931 -0.98751 0.79784 2.97927 1.07887 1.12693 -0.77348 2.26507 0.26550 0.20217 -1.79740 2.87179 -1.55106 -1.09784 0.76249 0.78175 2.64209 -0.69019 -2.42967 1.71272 1.25333 -0.48614 -2.62694 -0.19150 1.56876 -2.36140 -2.08601 -0.32575 2.02728 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 -0.00005 -0.00026 0.00033 -0.00001 0.00034 -0.00004 -0.00001 0.00002 -0.00001 -0.00065 -0.00004 -0.00005 -0.00055 0.00020 0.00011 0.00002 0.00004 -0.00000 0.00032 -0.00001 -0.00008 -0.00000 -0.00002 -0.00027 -0.00001 -0.00001 0.00004 0.00001 -0.00015 0.00064 0.00005 -0.00121 -0.00125 -0.00001 -0.00001 0.00197 0.00104 0.00014 -0.00083 -0.00036 0.00203 -0.00010 -0.00088 -0.00033 -0.00091 -0.00022 -0.00019 -0.00008 -0.00134 0.00003 0.00016 -0.00015 0.00013 0.00041 0.00008 0.00463 -0.00042 -0.00238 -0.00025 -0.00124 -0.00021 -0.00017 0.00061 0.00022 -0.00053 -0.00025 -0.00051 0.00032 -0.00031 0.00030 -0.00005 0.00054 0.00039 0.00031 0.00032 0.00053 -0.00011 -0.00045 -0.00032 -0.00043 -0.00027 -0.00032 0.00053 0.00184 -0.00038 0.00061 0.00192 -0.00030 0.00069 0.00085 0.00051 0.00026 -0.00008 -0.00289 -0.00203 -0.00392 -0.00306 0.00191 0.00217 0.00076 0.00374 0.00399 0.00258 0.00134 0.00031 0.00032 -0.00071 -0.00353 -0.00197 -0.00246 -0.00101 0.00055 0.00006 0.00234 0.00312 0.00072 0.00149 0.00008 -0.00039 0.00061 0.00014 -0.00281 -0.00260 -0.00142 -0.00120 -0.00191 -0.00170 -0.00105 -0.00196 -0.00058 -0.00185 -0.00275 -0.00138 -0.00144 0.00340 0.00153 -0.00162 0.00322 0.00135 0.00001 -0.00005 -0.00026 0.00033 -0.00001 0.00034 -0.00004 -0.00001 0.00002 -0.00001 -0.00065 -0.00004 -0.00005 -0.00055 0.00020 0.00011 0.00002 0.00004 -0.00000 0.00032 -0.00001 -0.00008 -0.00000 -0.00002 -0.00027 -0.00001 -0.00002 0.00004 0.00001 -0.00015 0.00064 0.00005 -0.00121 -0.00125 -0.00001 -0.00001 0.00197 0.00104 0.00014 -0.00083 -0.00036 0.00203 -0.00010 -0.00088 -0.00033 -0.00091 -0.00022 -0.00019 -0.00009 -0.00134 0.00003 0.00016 -0.00015 0.00013 0.00041 0.00008 0.00463 -0.00042 -0.00238 -0.00025 -0.00123 -0.00021 -0.00017 0.00061 0.00022 -0.00053 -0.00025 -0.00051 0.00032 -0.00032 0.00029 -0.00005 0.00053 0.00039 0.00031 0.00032 0.00053 -0.00011 -0.00045 -0.00032 -0.00043 -0.00028 -0.00032 0.00052 0.00184 -0.00038 0.00061 0.00192 -0.00030 0.00069 0.00085 0.00051 0.00026 -0.00008 -0.00289 -0.00203 -0.00392 -0.00306 0.00191 0.00217 0.00076 0.00374 0.00399 0.00258 0.00134 0.00031 0.00032 -0.00071 -0.00353 -0.00197 -0.00246 -0.00101 0.00055 0.00006 0.00234 0.00312 0.00072 0.00149 0.00008 -0.00039 0.00061 0.00014 -0.00281 -0.00260 -0.00142 -0.00120 -0.00191 -0.00170 -0.00105 -0.00196 -0.00058 -0.00185 -0.00275 -0.00138 -0.00144 0.00340 0.00153 -0.00162 0.00322 0.00135 1.82387 1.86498 3.28149 3.32285 1.82318 3.46067 1.85211 1.82393 1.85402 1.82376 3.40555 1.85339 1.84773 3.38225 3.43566 3.45313 1.85960 3.26856 1.86776 3.37693 1.85688 3.35685 1.82689 1.85674 3.27000 1.82410 1.86995 1.86938 1.82384 1.83711 1.93695 1.78249 1.75787 1.90075 1.83138 1.83839 1.80626 1.78602 1.84160 1.98620 1.90777 2.20964 1.86352 2.13097 1.88669 1.52259 1.79810 1.90546 1.83381 1.72219 1.81499 1.77340 1.93257 1.87831 1.86323 1.83637 1.75215 1.68572 2.11562 1.89135 2.10904 1.85818 3.10260 3.11716 2.95684 3.08056 3.05520 3.12106 2.96853 3.00459 3.03296 3.08047 2.97263 3.08793 3.12415 3.23121 3.16271 3.29439 3.11720 3.19053 3.11620 3.21188 3.09228 3.16665 1.54657 -0.92037 -2.47506 -2.81001 1.00623 -0.54846 -2.95830 1.37226 1.30284 -0.64978 0.55679 -1.53799 2.47955 0.38477 -1.13028 0.77598 2.75431 -3.06995 -1.16370 0.81464 0.17862 2.32713 -1.73225 0.41625 1.19013 -2.84513 -1.06028 3.04830 -0.98696 0.79789 2.98161 1.08198 1.12765 -0.77198 2.26515 0.26511 0.20278 -1.79726 2.86897 -1.55366 -1.09926 0.76129 0.77984 2.64039 -0.69125 -2.43163 1.71213 1.25148 -0.48890 -2.62832 -0.19294 1.57216 -2.35987 -2.08763 -0.32253 2.02863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.009954 0.002026 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.155091e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 592.0684779671 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) -0.0246837069 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965147 0.000000 0.986931 1.551517 0.000000 3.216774 3.674835 3.721919 0.000000 5.042107 5.354106 4.302071 5.488402 0.000000 7.306371 7.520630 7.032323 5.834016 4.089355 0.000000 6.589075 7.027839 5.854532 6.565418 1.831133 4.013989 0.000000 6.506574 7.013342 5.870595 6.046075 2.233403 3.545703 0.981092 0.000000 4.286586 4.349579 4.156396 3.493410 3.195855 3.244063 4.459825 4.219626 0.000000 5.096865 5.252097 4.942032 3.843700 3.296329 2.321607 4.178336 3.798477 0.980790 0.000000 6.755322 7.265300 5.958066 6.957028 2.331047 4.931932 0.965097 1.543336 5.193315 4.986745 0.000000 3.637573 3.818715 3.643602 2.523156 3.566378 3.843063 4.819380 4.473334 0.977803 1.557313 5.442581 0.000000 4.320914 4.519175 3.599142 5.094977 0.980116 4.428412 2.810954 3.145145 2.773838 3.157900 3.263340 3.129649 0.000000 4.111923 4.273288 3.579659 4.397647 1.563561 3.809351 3.207221 3.288595 1.790102 2.231338 3.816515 2.214642 0.984043 0.000000 2.714798 3.208096 3.020891 0.964793 4.558477 5.329214 5.725995 5.284357 2.796035 3.242344 6.117322 1.827261 4.139893 3.477161 0.000000 1.736631 2.268383 2.170258 1.567873 4.664408 6.042318 6.018745 5.710308 3.208294 3.853117 6.331529 2.332179 4.102602 3.578144 0.988376 0.000000 6.692855 6.964492 6.498066 4.963330 4.056549 0.965187 4.138490 3.526685 2.797459 1.817964 4.993163 3.195398 4.323270 3.601364 4.524887 5.308814 0.000000 6.545016 6.937385 6.272171 4.903638 3.666433 1.546110 3.493161 2.744168 3.084805 2.194108 4.265662 3.331436 4.092707 3.507419 4.414608 5.191330 0.982628 0.000000 4.058163 4.832377 3.692187 3.406735 3.332042 4.996878 3.805419 3.272970 3.724165 3.748002 3.903582 3.205395 3.484749 3.307337 2.764278 3.112846 4.334836 3.664226 0.000000 3.806654 4.521711 3.234385 3.877562 2.588877 5.061331 3.297589 3.000098 3.596432 3.753353 3.347001 3.232510 2.705980 2.741000 3.072456 3.199497 4.533727 3.903330 0.966751 0.000000 3.437090 4.170402 3.268672 2.440914 3.639221 4.952611 4.424628 3.907268 3.197916 3.347798 4.660467 2.494569 3.561058 3.165164 1.786822 2.228530 4.199931 3.714417 0.982557 1.536001 0.000000 2.743786 3.167633 1.758205 4.929253 3.260518 6.807778 4.702368 4.938224 4.442154 5.086644 4.642293 4.208847 2.717391 3.171785 4.067474 3.494644 6.442214 6.073473 3.550145 2.735830 3.574223 0.000000 3.158535 3.783746 2.247230 5.038798 3.442711 6.992462 4.575642 4.739675 4.894267 5.414800 4.358676 4.578489 3.150534 3.629461 4.223666 3.740367 6.584840 6.085267 3.160956 2.381141 3.385022 0.965276 0.000000 3.166491 3.513516 2.252163 4.825197 2.307182 5.904593 3.872817 4.141375 3.710068 4.294778 3.946983 3.637428 1.729628 2.255352 3.888947 3.506035 5.607927 5.265691 3.249633 2.360383 3.308571 0.989541 1.553130 0.000000 6.407643 6.996743 6.001325 5.095768 3.405204 3.174385 2.770223 1.802483 4.007945 3.393667 3.209966 4.004984 4.053775 3.794925 4.548041 5.218620 2.752938 1.776411 2.710545 3.002802 3.203433 5.542353 5.285671 4.853578 0.000000 5.544551 6.196099 5.160358 4.339294 3.222737 3.744945 3.005272 2.153579 3.729952 3.315297 3.315844 3.527372 3.727025 3.467906 3.769134 4.386023 3.169208 2.289625 1.730552 2.145270 2.272519 4.805285 4.501127 4.220039 0.989214 0.000000 7.099621 7.750172 6.723237 5.598456 4.289358 3.800163 3.420198 2.447590 4.897503 4.247115 3.698398 4.820369 4.973756 4.747420 5.162304 5.870510 3.380972 2.418374 3.192980 3.630805 3.753432 6.277440 5.914132 5.659355 0.965131 1.565771 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7189,-.4376,.0683;4.0874,-.6462,-.799;3.2722,.4354,-.0422;1.7446,-2.77,1.0731;-.7382,1.6649,-.998;-3.3664,-1.4413,-1.4063;-2.2939,2.2414,-.2232;-2.487,1.4924,.3804;-.1257,-1.4224,-1.5517;-1.0534,-1.6033,-1.2899;-2.0976,2.9856,.359;.4177,-1.7025,-.7885;.0785,1.3413,-1.4328;-.0114,.3619,-1.4658;1.5278,-1.9334,.6444;2.3854,-1.4847,.4442;-2.7748,-1.8348,-.753;-2.7801,-1.2102,.0056;.1059,.1191,1.8305;.3184,.8329,1.2142;.5883,-.6573,1.4701;2.3994,1.9571,-.1607;2.18,2.2386,.7362;1.5307,1.7547,-.5892;-2.552,-.0419,1.3241;-1.5991,-.0529,1.5893;-3.0639,-.1085,2.1396; 0.9119148 0.5365671 0.4539454 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= 2.13D-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 -688.325177862860 -688.325177863 1 6.859543749399e+02 -2.811245172718e+03 8.449115326967e+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= 3.95D+01 1.58D+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= 1.60D+00 1.50D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.52D-02 1.39D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.53D-05 4.98D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.32D-08 1.96D-05. 44 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.21D-11 5.58D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.58D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 453 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.634 -0.510 99.619 -0.005 1.000 94.305 94.044 -0.767 92.390 -0.500 0.535 88.870 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4179.300S Fri Sep 30 14:45:11 2022 -19.13091 -19.12903 -19.12509 -19.12379 -19.12363 -19.12257 -19.12138 -19.11051 -19.10997 -1.02899 -1.02292 -1.01533 -1.01242 -1.01015 -1.00782 -1.00004 -0.99602 -0.98709 -0.54649 -0.54237 -0.53181 -0.53124 -0.52992 -0.52882 -0.52742 -0.52261 -0.52101 -0.43400 -0.43036 -0.42415 -0.41084 -0.39748 -0.39258 -0.38654 -0.38017 -0.37121 -0.33134 -0.32961 -0.32625 -0.32410 -0.32253 -0.32206 -0.32086 -0.31272 -0.31076 0.00140 0.03186 0.04354 0.06013 0.06885 0.07093 0.08979 0.10687 0.10995 0.11511 0.12250 0.12723 0.13708 0.14294 0.15129 0.15716 0.16039 0.16452 0.16848 0.17323 0.17454 0.18325 0.19451 0.19611 0.20890 0.21313 0.21506 0.21981 0.22853 0.23602 0.24007 0.24635 0.25110 0.25901 0.26353 0.27105 0.27988 0.28514 0.28683 0.29235 0.29427 0.29559 0.29919 0.30905 0.31877 0.35393 0.36055 0.38134 0.40783 0.43452 0.45133 0.45546 0.47573 0.49354 0.49497 0.52096 0.52379 0.54134 0.54635 0.55960 0.56715 0.57604 0.58152 0.59457 0.60418 0.61632 0.62880 0.63361 0.65380 0.66522 0.67121 0.70000 0.90619 0.94116 0.95809 0.95947 0.97081 0.97791 0.99239 0.99976 1.00275 1.01983 1.03705 1.04058 1.04519 1.05870 1.06310 1.07333 1.07461 1.08255 1.08635 1.09560 1.10053 1.10436 1.10596 1.12406 1.13099 1.14251 1.14525 1.22457 1.23826 1.24815 1.25378 1.26379 1.27380 1.27974 1.29455 1.31340 1.32054 1.34015 1.34425 1.35517 1.36978 1.37997 1.40153 1.40587 1.41441 1.42939 1.43531 1.44902 1.46453 1.47398 1.49540 1.49838 1.51734 1.57653 1.58605 1.59204 1.60698 1.62997 1.63577 1.64586 1.65695 1.66949 1.69040 1.71662 1.72387 1.74438 1.77569 1.79130 1.80710 1.81665 1.82631 1.86298 2.01862 2.02227 2.03487 2.04102 2.04553 2.06099 2.12868 2.20640 2.26938 2.28210 2.29077 2.32668 2.33746 2.34948 2.38816 2.39841 2.42135 2.44608 2.55558 2.56381 2.57921 2.58965 2.59723 2.60631 2.66592 2.69413 2.70604 2.72180 2.72781 2.73567 2.75724 2.80033 2.81464 2.81737 2.82922 2.87601 3.06998 3.07494 3.07691 3.08334 3.08545 3.10179 3.10865 3.11455 3.12347 3.13303 3.14056 3.14395 3.15452 3.15848 3.17399 3.18268 3.19245 3.19787 3.29511 3.30203 3.30831 3.31839 3.32067 3.33159 3.33860 3.35292 3.36328 3.67013 3.68222 3.70854 3.71647 3.72016 3.73644 3.74257 3.75024 3.75948 3.89400 3.89786 3.90146 3.91686 3.92055 3.92982 3.94124 3.95017 3.95619 4.98328 5.00542 5.00689 5.01669 5.02300 5.02720 5.03038 5.05431 5.07811 5.36127 5.37758 5.38787 5.40639 5.41530 5.42808 5.46136 5.47997 5.49844 5.64626 5.65447 5.66005 5.66553 5.67258 5.67641 5.68417 5.75365 5.77730 49.87620 49.88335 49.89031 49.90305 49.91091 49.92501 49.93657 49.94787 49.96614 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 -0.749963 0.318879 0.432830 0.348669 0.424785 0.310362 -0.736087 0.409836 -0.796372 0.411134 0.314652 0.387453 -0.842135 0.404150 -0.788163 0.433688 -0.729453 0.412487 -0.663427 0.300888 0.403132 -0.726072 0.300661 0.424069 -0.754798 0.405729 0.343063 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 0.001746 -0.011599 0.002215 -0.013200 -0.005806 -0.006603 0.040593 -0.001341 -0.006006 -0.00000 -7.59241949e-01 -2.72195566e-02 2.49133105e+00 1.02634263e+02 -5.09668988e-01 9.96188965e+01 -4.79668735e-03 1.00045227e+00 9.43048143e+01 -12.2825 -0.0009 0.0010 0.0010 7.9434 14.4296 26.5588 28.9731 37.9342 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 26.5370 27.9937 37.5955 44.8143 57.5568 58.6061 66.0781 79.3526 82.8388 134.9380 166.6308 174.3012 189.5992 201.0900 206.6105 213.3880 222.7062 223.5049 232.5267 241.0304 254.5537 260.9487 263.8493 274.5866 279.0524 289.3654 297.4938 373.7066 382.7222 397.0200 424.2313 452.9123 490.6607 542.5584 550.7365 557.1727 590.5871 623.0508 642.1006 659.8959 696.7150 724.0199 730.9548 769.5538 785.2185 815.0099 876.9124 894.0424 1601.0530 1602.5170 1612.7371 1622.7914 1623.9010 1638.9349 1639.9336 1653.2844 1672.3959 3265.3478 3288.3426 3305.5971 3371.1964 3396.0868 3429.8054 3454.1201 3469.4226 3486.3414 3510.9367 3549.9375 3827.3657 3827.7615 3828.6041 3829.3365 3830.6373 3833.3760 3835.7939 5.3082 5.2141 5.2708 5.5017 5.9145 6.1934 6.5490 6.5493 7.3513 4.5706 3.1465 3.5347 5.5150 4.6173 4.3853 2.6433 4.0983 4.6878 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8965,-2.9719,1.1841;-1.8985,-3.6973,.5474;-.9452,-2.8116,1.3924;-3.4017,-.3898,-.0052;2.0801,-.1894,-.1822;.7253,2.332,-3.1027;2.9102,1.4114,.1362;2.1413,2.0208,.133;-.5351,-.4467,-2.0009;-.4023,.4952,-2.24;3.2324,1.4224,1.0459;-1.2754,-.4495,-1.3621;1.6374,-1.0408,-.3819;.8714,-.8108,-.9552;-2.4567,-.5815,.0257;-2.3607,-1.4798,.4266;-.0883,2.2513,-2.5897;.1514,2.5439,-1.6828;-.6061,.8639,1.4843;.1304,.2378,1.4664;-1.3162,.4096,.9795;.7238,-2.4147,1.7773;.7143,-1.8109,2.5303;1.0714,-1.8804,1.0204;.5394,2.8402,.0252;.0404,2.1876,.5762;.3905,3.7062,.4244; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8965,-2.9719,1.1841;-1.8985,-3.6973,.5474;-.9452,-2.8116,1.3924;-3.4017,-.3898,-.0052;2.0801,-.1894,-.1822;.7253,2.332,-3.1027;2.9102,1.4114,.1362;2.1413,2.0208,.133;-.5351,-.4467,-2.001;-.4023,.4952,-2.24;3.2324,1.4224,1.0459;-1.2754,-.4495,-1.3621;1.6374,-1.0408,-.3819;.8714,-.8108,-.9552;-2.4567,-.5815,.0257;-2.3607,-1.4798,.4266;-.0883,2.2513,-2.5897;.1514,2.5439,-1.6828;-.6061,.8639,1.4843;.1304,.2378,1.4664;-1.3162,.4096,.9795;.7238,-2.4147,1.7773;.7143,-1.8109,2.5303;1.0714,-1.8804,1.0204;.5394,2.8402,.0252;.0404,2.1876,.5762;.3905,3.7062,.4244; 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 CONF128 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 45 592.0684779671 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) -0.0246837069 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965147 0.000000 0.986931 1.551517 0.000000 3.216774 3.674835 3.721919 0.000000 5.042107 5.354106 4.302071 5.488402 0.000000 7.306371 7.520630 7.032323 5.834016 4.089355 0.000000 6.589075 7.027839 5.854532 6.565418 1.831133 4.013989 0.000000 6.506574 7.013342 5.870595 6.046075 2.233403 3.545703 0.981092 0.000000 4.286586 4.349579 4.156396 3.493410 3.195855 3.244063 4.459825 4.219626 0.000000 5.096865 5.252097 4.942032 3.843700 3.296329 2.321607 4.178336 3.798477 0.980790 0.000000 6.755322 7.265300 5.958066 6.957028 2.331047 4.931932 0.965097 1.543336 5.193315 4.986745 0.000000 3.637573 3.818715 3.643602 2.523156 3.566378 3.843063 4.819380 4.473334 0.977803 1.557313 5.442581 0.000000 4.320914 4.519175 3.599142 5.094977 0.980116 4.428412 2.810954 3.145145 2.773838 3.157900 3.263340 3.129649 0.000000 4.111923 4.273288 3.579659 4.397647 1.563561 3.809351 3.207221 3.288595 1.790102 2.231338 3.816515 2.214642 0.984043 0.000000 2.714798 3.208096 3.020891 0.964793 4.558477 5.329214 5.725995 5.284357 2.796035 3.242344 6.117322 1.827261 4.139893 3.477161 0.000000 1.736631 2.268383 2.170258 1.567873 4.664408 6.042318 6.018745 5.710308 3.208294 3.853117 6.331529 2.332179 4.102602 3.578144 0.988376 0.000000 6.692855 6.964492 6.498066 4.963330 4.056549 0.965187 4.138490 3.526685 2.797459 1.817964 4.993163 3.195398 4.323270 3.601364 4.524887 5.308814 0.000000 6.545016 6.937385 6.272171 4.903638 3.666433 1.546110 3.493161 2.744168 3.084805 2.194108 4.265662 3.331436 4.092707 3.507419 4.414608 5.191330 0.982628 0.000000 4.058163 4.832377 3.692187 3.406735 3.332042 4.996878 3.805419 3.272970 3.724165 3.748002 3.903582 3.205395 3.484749 3.307337 2.764278 3.112846 4.334836 3.664226 0.000000 3.806654 4.521711 3.234385 3.877562 2.588877 5.061331 3.297589 3.000098 3.596432 3.753353 3.347001 3.232510 2.705980 2.741000 3.072456 3.199497 4.533727 3.903330 0.966751 0.000000 3.437090 4.170402 3.268672 2.440914 3.639221 4.952611 4.424628 3.907268 3.197916 3.347798 4.660467 2.494569 3.561058 3.165164 1.786822 2.228530 4.199931 3.714417 0.982557 1.536001 0.000000 2.743786 3.167633 1.758205 4.929253 3.260518 6.807778 4.702368 4.938224 4.442154 5.086644 4.642293 4.208847 2.717391 3.171785 4.067474 3.494644 6.442214 6.073473 3.550145 2.735830 3.574223 0.000000 3.158535 3.783746 2.247230 5.038798 3.442711 6.992462 4.575642 4.739675 4.894267 5.414800 4.358676 4.578489 3.150534 3.629461 4.223666 3.740367 6.584840 6.085267 3.160956 2.381141 3.385022 0.965276 0.000000 3.166491 3.513516 2.252163 4.825197 2.307182 5.904593 3.872817 4.141375 3.710068 4.294778 3.946983 3.637428 1.729628 2.255352 3.888947 3.506035 5.607927 5.265691 3.249633 2.360383 3.308571 0.989541 1.553130 0.000000 6.407643 6.996743 6.001325 5.095768 3.405204 3.174385 2.770223 1.802483 4.007945 3.393667 3.209966 4.004984 4.053775 3.794925 4.548041 5.218620 2.752938 1.776411 2.710545 3.002802 3.203433 5.542353 5.285671 4.853578 0.000000 5.544551 6.196099 5.160358 4.339294 3.222737 3.744945 3.005272 2.153579 3.729952 3.315297 3.315844 3.527372 3.727025 3.467906 3.769134 4.386023 3.169208 2.289625 1.730552 2.145270 2.272519 4.805285 4.501127 4.220039 0.989214 0.000000 7.099621 7.750172 6.723237 5.598456 4.289358 3.800163 3.420198 2.447590 4.897503 4.247115 3.698398 4.820369 4.973756 4.747420 5.162304 5.870510 3.380972 2.418374 3.192980 3.630805 3.753432 6.277440 5.914132 5.659355 0.965131 1.565771 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7189,-.4376,.0683;4.0874,-.6462,-.799;3.2722,.4354,-.0422;1.7446,-2.77,1.0731;-.7382,1.6649,-.998;-3.3664,-1.4413,-1.4063;-2.2939,2.2414,-.2232;-2.487,1.4924,.3804;-.1257,-1.4224,-1.5517;-1.0534,-1.6033,-1.2899;-2.0976,2.9856,.359;.4177,-1.7025,-.7885;.0785,1.3413,-1.4328;-.0114,.3619,-1.4658;1.5278,-1.9334,.6444;2.3854,-1.4847,.4442;-2.7748,-1.8348,-.753;-2.7801,-1.2102,.0056;.1059,.1191,1.8305;.3184,.8329,1.2142;.5883,-.6573,1.4701;2.3994,1.9571,-.1607;2.18,2.2386,.7362;1.5307,1.7547,-.5892;-2.552,-.0419,1.3241;-1.5991,-.0529,1.5893;-3.0639,-.1085,2.1396; 0.9119148 0.5365671 0.4539454 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= 2.13D-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 -688.325177862844 -688.325177862843 0.000000000002 -688.325177863 2 6.859543960967e+02 -2.811245210521e+03 8.449115493427e+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. PT98.100S Fri Sep 30 14:45:24 2022 -19.13091 -19.12903 -19.12509 -19.12379 -19.12363 -19.12257 -19.12138 -19.11051 -19.10997 -1.02899 -1.02292 -1.01533 -1.01242 -1.01015 -1.00782 -1.00004 -0.99602 -0.98709 -0.54649 -0.54237 -0.53181 -0.53124 -0.52992 -0.52882 -0.52742 -0.52261 -0.52101 -0.43400 -0.43036 -0.42415 -0.41084 -0.39748 -0.39258 -0.38654 -0.38017 -0.37121 -0.33134 -0.32961 -0.32625 -0.32410 -0.32253 -0.32206 -0.32086 -0.31272 -0.31076 0.00140 0.03186 0.04354 0.06013 0.06885 0.07093 0.08979 0.10687 0.10995 0.11511 0.12250 0.12723 0.13708 0.14294 0.15129 0.15716 0.16039 0.16452 0.16848 0.17323 0.17454 0.18325 0.19451 0.19611 0.20890 0.21313 0.21506 0.21981 0.22853 0.23602 0.24007 0.24635 0.25110 0.25901 0.26353 0.27105 0.27988 0.28514 0.28683 0.29235 0.29427 0.29559 0.29919 0.30905 0.31877 0.35393 0.36055 0.38134 0.40783 0.43452 0.45133 0.45546 0.47573 0.49354 0.49497 0.52096 0.52379 0.54134 0.54635 0.55960 0.56715 0.57604 0.58152 0.59457 0.60418 0.61632 0.62880 0.63361 0.65380 0.66522 0.67121 0.70000 0.90619 0.94116 0.95809 0.95947 0.97081 0.97791 0.99239 0.99976 1.00275 1.01983 1.03705 1.04058 1.04519 1.05870 1.06310 1.07333 1.07461 1.08255 1.08635 1.09560 1.10053 1.10436 1.10596 1.12406 1.13099 1.14251 1.14525 1.22457 1.23826 1.24815 1.25378 1.26379 1.27380 1.27974 1.29455 1.31340 1.32054 1.34015 1.34425 1.35517 1.36978 1.37997 1.40153 1.40587 1.41441 1.42939 1.43531 1.44902 1.46453 1.47398 1.49540 1.49838 1.51734 1.57653 1.58605 1.59204 1.60698 1.62997 1.63577 1.64586 1.65695 1.66949 1.69040 1.71662 1.72387 1.74438 1.77569 1.79130 1.80710 1.81665 1.82631 1.86298 2.01862 2.02227 2.03487 2.04101 2.04553 2.06099 2.12868 2.20640 2.26938 2.28210 2.29077 2.32668 2.33746 2.34948 2.38816 2.39841 2.42135 2.44608 2.55558 2.56381 2.57921 2.58965 2.59723 2.60631 2.66592 2.69413 2.70604 2.72180 2.72781 2.73567 2.75724 2.80033 2.81464 2.81737 2.82922 2.87601 3.06998 3.07494 3.07691 3.08334 3.08545 3.10179 3.10865 3.11455 3.12347 3.13303 3.14056 3.14395 3.15452 3.15848 3.17399 3.18268 3.19245 3.19787 3.29511 3.30203 3.30831 3.31839 3.32067 3.33159 3.33860 3.35292 3.36328 3.67013 3.68222 3.70854 3.71647 3.72016 3.73644 3.74257 3.75024 3.75948 3.89400 3.89786 3.90146 3.91686 3.92055 3.92982 3.94124 3.95017 3.95619 4.98328 5.00542 5.00689 5.01669 5.02300 5.02720 5.03038 5.05431 5.07811 5.36127 5.37758 5.38787 5.40639 5.41530 5.42808 5.46136 5.47997 5.49844 5.64626 5.65447 5.66005 5.66553 5.67258 5.67641 5.68417 5.75365 5.77730 49.87620 49.88335 49.89031 49.90305 49.91091 49.92501 49.93657 49.94787 49.96614 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 -0.749963 0.318879 0.432830 0.348669 0.424785 0.310362 -0.736087 0.409836 -0.796372 0.411134 0.314652 0.387453 -0.842135 0.404150 -0.788162 0.433688 -0.729452 0.412487 -0.663428 0.300889 0.403132 -0.726072 0.300662 0.424069 -0.754799 0.405729 0.343063 0.00000 -1.9298 -0.0692 6.3323 6.6202 -57.0510 -61.1214 -66.7525 -11.1006 -8.5305 5.2340 4.5906 0.5202 -5.1109 -11.1006 -8.5305 5.2340 -47.0806 8.1855 22.3984 21.9899 -26.3715 -3.0283 -21.7655 -6.6169 50.3728 -3.5980 -1740.1025 -802.5572 -541.7422 -60.6115 -154.7006 -156.1407 10.6697 -40.9041 -4.2981 -497.0664 -259.1476 -238.0585 66.0861 10.6234 5.8827 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 30-Sep-2022 0 Wavefunction 9Agua-solo CONF128 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3251779 RMSD=6.376e-09 Dipole=-0.6384666,1.9444488,1.6110243 Quadrupole=1.6062726,3.7382353,-5.3445078,8.3323069,4.5493406,4.8901105 PG=C01 [X(H18O9)] 0 -1.8964855138 -2.9719438146 1.1841131838 0 -1.8984555118 -3.697258408 0.5473837311 0 -0.94521123 -2.8115604324 1.3924099653 0 -3.4017427815 -0.3898114919 -0.0051838956 0 2.0801415206 -0.1894258935 -0.1822229344 0 0.7252917097 2.3320371761 -3.1027423979 0 2.9101754599 1.4114138123 0.136214437 0 2.1412714783 2.020772352 0.1330152894 0 -0.5351079769 -0.4467021688 -2.0009496344 0 -0.4023345166 0.4952012552 -2.2399848252 0 3.2323719301 1.4223809082 1.045874893 0 -1.2753514232 -0.4494579674 -1.3620981586 0 1.6374198409 -1.0407565549 -0.3818760366 0 0.8713773174 -0.8108499203 -0.9551675067 0 -2.4566836147 -0.5814797858 0.0256721742 0 -2.3606960246 -1.4797558608 0.4266369738 0 -0.0882856239 2.2513430347 -2.5897445139 0 0.1513919359 2.5438707021 -1.6828050482 0 -0.6060951573 0.8638726584 1.4842706969 0 0.1303708393 0.2378469046 1.4664486066 0 -1.3162415435 0.4096309743 0.9795187829 0 0.7238233294 -2.4146955154 1.7772545043 0 0.7142730789 -1.8108514798 2.5302741544 0 1.0713990374 -1.8803787883 1.0203602071 0 0.5394428694 2.8402013739 0.0251876395 0 0.0404032939 2.1876067353 0.5762083937 0 0.3904963702 3.7061701291 0.4244254065 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8965,-2.9719,1.1841;-1.8985,-3.6973,.5474;-.9452,-2.8116,1.3924;-3.4017,-.3898,-.0052;2.0801,-.1894,-.1822;.7253,2.332,-3.1027;2.9102,1.4114,.1362;2.1413,2.0208,.133;-.5351,-.4467,-2.001;-.4023,.4952,-2.24;3.2324,1.4224,1.0459;-1.2754,-.4495,-1.3621;1.6374,-1.0408,-.3819;.8714,-.8108,-.9552;-2.4567,-.5815,.0257;-2.3607,-1.4798,.4266;-.0883,2.2513,-2.5897;.1514,2.5439,-1.6828;-.6061,.8639,1.4843;.1304,.2378,1.4664;-1.3162,.4096,.9795;.7238,-2.4147,1.7773;.7143,-1.8109,2.5303;1.0714,-1.8804,1.0204;.5394,2.8402,.0252;.0404,2.1876,.5762;.3905,3.7062,.4244; 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 CONF128 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 45 592.0684779671 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) -0.0246837069 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965147 0.000000 0.986931 1.551517 0.000000 3.216774 3.674835 3.721919 0.000000 5.042107 5.354106 4.302071 5.488402 0.000000 7.306371 7.520630 7.032323 5.834016 4.089355 0.000000 6.589075 7.027839 5.854532 6.565418 1.831133 4.013989 0.000000 6.506574 7.013342 5.870595 6.046075 2.233403 3.545703 0.981092 0.000000 4.286586 4.349579 4.156396 3.493410 3.195855 3.244063 4.459825 4.219626 0.000000 5.096865 5.252097 4.942032 3.843700 3.296329 2.321607 4.178336 3.798477 0.980790 0.000000 6.755322 7.265300 5.958066 6.957028 2.331047 4.931932 0.965097 1.543336 5.193315 4.986745 0.000000 3.637573 3.818715 3.643602 2.523156 3.566378 3.843063 4.819380 4.473334 0.977803 1.557313 5.442581 0.000000 4.320914 4.519175 3.599142 5.094977 0.980116 4.428412 2.810954 3.145145 2.773838 3.157900 3.263340 3.129649 0.000000 4.111923 4.273288 3.579659 4.397647 1.563561 3.809351 3.207221 3.288595 1.790102 2.231338 3.816515 2.214642 0.984043 0.000000 2.714798 3.208096 3.020891 0.964793 4.558477 5.329214 5.725995 5.284357 2.796035 3.242344 6.117322 1.827261 4.139893 3.477161 0.000000 1.736631 2.268383 2.170258 1.567873 4.664408 6.042318 6.018745 5.710308 3.208294 3.853117 6.331529 2.332179 4.102602 3.578144 0.988376 0.000000 6.692855 6.964492 6.498066 4.963330 4.056549 0.965187 4.138490 3.526685 2.797459 1.817964 4.993163 3.195398 4.323270 3.601364 4.524887 5.308814 0.000000 6.545016 6.937385 6.272171 4.903638 3.666433 1.546110 3.493161 2.744168 3.084805 2.194108 4.265662 3.331436 4.092707 3.507419 4.414608 5.191330 0.982628 0.000000 4.058163 4.832377 3.692187 3.406735 3.332042 4.996878 3.805419 3.272970 3.724165 3.748002 3.903582 3.205395 3.484749 3.307337 2.764278 3.112846 4.334836 3.664226 0.000000 3.806654 4.521711 3.234385 3.877562 2.588877 5.061331 3.297589 3.000098 3.596432 3.753353 3.347001 3.232510 2.705980 2.741000 3.072456 3.199497 4.533727 3.903330 0.966751 0.000000 3.437090 4.170402 3.268672 2.440914 3.639221 4.952611 4.424628 3.907268 3.197916 3.347798 4.660467 2.494569 3.561058 3.165164 1.786822 2.228530 4.199931 3.714417 0.982557 1.536001 0.000000 2.743786 3.167633 1.758205 4.929253 3.260518 6.807778 4.702368 4.938224 4.442154 5.086644 4.642293 4.208847 2.717391 3.171785 4.067474 3.494644 6.442214 6.073473 3.550145 2.735830 3.574223 0.000000 3.158535 3.783746 2.247230 5.038798 3.442711 6.992462 4.575642 4.739675 4.894267 5.414800 4.358676 4.578489 3.150534 3.629461 4.223666 3.740367 6.584840 6.085267 3.160956 2.381141 3.385022 0.965276 0.000000 3.166491 3.513516 2.252163 4.825197 2.307182 5.904593 3.872817 4.141375 3.710068 4.294778 3.946983 3.637428 1.729628 2.255352 3.888947 3.506035 5.607927 5.265691 3.249633 2.360383 3.308571 0.989541 1.553130 0.000000 6.407643 6.996743 6.001325 5.095768 3.405204 3.174385 2.770223 1.802483 4.007945 3.393667 3.209966 4.004984 4.053775 3.794925 4.548041 5.218620 2.752938 1.776411 2.710545 3.002802 3.203433 5.542353 5.285671 4.853578 0.000000 5.544551 6.196099 5.160358 4.339294 3.222737 3.744945 3.005272 2.153579 3.729952 3.315297 3.315844 3.527372 3.727025 3.467906 3.769134 4.386023 3.169208 2.289625 1.730552 2.145270 2.272519 4.805285 4.501127 4.220039 0.989214 0.000000 7.099621 7.750172 6.723237 5.598456 4.289358 3.800163 3.420198 2.447590 4.897503 4.247115 3.698398 4.820369 4.973756 4.747420 5.162304 5.870510 3.380972 2.418374 3.192980 3.630805 3.753432 6.277440 5.914132 5.659355 0.965131 1.565771 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7189,-.4376,.0683;4.0874,-.6462,-.799;3.2722,.4354,-.0422;1.7446,-2.77,1.0731;-.7382,1.6649,-.998;-3.3664,-1.4413,-1.4063;-2.2939,2.2414,-.2232;-2.487,1.4924,.3804;-.1257,-1.4224,-1.5517;-1.0534,-1.6033,-1.2899;-2.0976,2.9856,.359;.4177,-1.7025,-.7885;.0785,1.3413,-1.4328;-.0114,.3619,-1.4658;1.5278,-1.9334,.6444;2.3854,-1.4847,.4442;-2.7748,-1.8348,-.753;-2.7801,-1.2102,.0056;.1059,.1191,1.8305;.3184,.8329,1.2142;.5883,-.6573,1.4701;2.3994,1.9571,-.1607;2.18,2.2386,.7362;1.5307,1.7547,-.5892;-2.552,-.0419,1.3241;-1.5991,-.0529,1.5893;-3.0639,-.1085,2.1396; 0.9119148 0.5365671 0.4539454 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= 2.13D-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 -688.325177862844 -688.325177862847 -0.000000000003 -688.325177863 2 6.859543960967e+02 -2.811245210521e+03 8.449115493427e+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 7.6290 162.52 0.0276 0.000 44 46 0.26993 45 46 0.63887 -688.044815877 2 Singlet-A 7.6841 161.35 0.0412 0.000 44 46 0.63376 45 46 -0.26932 3 Singlet-A 7.8663 157.61 0.0209 0.000 40 46 0.25558 43 46 0.61232 4 Singlet-A 7.9203 156.54 0.1435 0.000 39 46 0.15759 41 46 0.60657 42 46 -0.23062 43 47 0.10963 5 Singlet-A 7.9491 155.97 0.0027 0.000 39 46 0.32975 40 46 0.51489 41 46 -0.17049 43 46 -0.20325 6 Singlet-A 7.9571 155.82 0.0671 0.000 38 46 -0.13334 41 46 0.21309 42 46 0.60063 42 47 0.15022 43 46 -0.13062 7 Singlet-A 8.0323 154.36 0.0751 0.000 37 46 0.12787 39 46 0.53381 39 47 -0.13438 40 46 -0.33726 40 47 0.14718 8 Singlet-A 8.1136 152.81 0.0803 0.000 37 47 0.10386 38 46 0.64781 38 47 0.12754 39 46 0.10201 42 46 0.12402 9 Singlet-A 8.1692 151.77 0.1434 0.000 37 46 0.65610 38 47 0.11057 39 46 -0.13930 10 Singlet-A 8.5943 144.26 0.0010 0.000 45 47 0.68094 11 Singlet-A 8.6515 143.31 0.0026 0.000 44 47 0.68230 12 Singlet-A 8.7943 140.98 0.0073 0.000 40 47 0.14556 42 46 -0.19834 42 47 0.36757 42 48 0.15925 42 49 0.11664 43 47 -0.34091 44 48 -0.16337 45 48 0.24407 13 Singlet-A 8.8235 140.52 0.0302 0.000 39 47 0.11667 40 46 -0.11777 40 47 -0.20388 42 47 0.39610 43 46 0.15573 43 47 0.40440 14 Singlet-A 8.8435 140.20 0.0086 0.000 42 47 -0.18635 43 47 0.15512 45 48 0.61501 15 Singlet-A 8.8905 139.46 0.0065 0.000 39 47 -0.14185 41 47 0.18501 42 47 0.14030 44 48 0.59223 16 Singlet-A 8.9002 139.30 0.0217 0.000 40 47 0.19316 41 46 -0.13258 41 47 0.52663 41 48 -0.13800 43 47 0.22175 44 48 -0.18027 45 48 -0.13555 17 Singlet-A 8.9238 138.94 0.0200 0.000 39 46 -0.12061 39 47 -0.15067 40 47 0.48690 41 47 -0.26727 42 47 0.10013 43 47 0.23899 43 48 0.12613 18 Singlet-A 8.9809 138.05 0.0366 0.000 39 47 0.55408 40 47 0.22560 44 48 0.20524 19 Singlet-A 9.0425 137.11 0.0227 0.000 37 46 -0.13402 38 46 -0.11259 38 47 0.58025 38 51 0.11071 39 47 -0.12877 41 48 -0.18968 20 Singlet-A 9.0649 136.77 0.0057 0.000 37 47 0.53959 37 48 -0.12627 38 46 -0.14160 38 47 0.11537 38 48 0.10326 39 47 0.11679 39 48 0.13305 40 47 0.10827 40 48 0.16574 42 48 -0.10723 PT3515S Fri Sep 30 14:52:45 2022 -19.13091 -19.12903 -19.12509 -19.12379 -19.12363 -19.12257 -19.12138 -19.11051 -19.10997 -1.02899 -1.02292 -1.01533 -1.01242 -1.01015 -1.00782 -1.00004 -0.99602 -0.98709 -0.54649 -0.54237 -0.53181 -0.53124 -0.52992 -0.52882 -0.52742 -0.52261 -0.52101 -0.43400 -0.43036 -0.42415 -0.41084 -0.39748 -0.39258 -0.38654 -0.38017 -0.37121 -0.33134 -0.32961 -0.32625 -0.32410 -0.32253 -0.32206 -0.32086 -0.31272 -0.31076 0.00140 0.03186 0.04354 0.06013 0.06885 0.07093 0.08979 0.10687 0.10995 0.11511 0.12250 0.12723 0.13708 0.14294 0.15129 0.15716 0.16039 0.16452 0.16848 0.17323 0.17454 0.18325 0.19451 0.19611 0.20890 0.21313 0.21506 0.21981 0.22853 0.23602 0.24007 0.24635 0.25110 0.25901 0.26353 0.27105 0.27988 0.28514 0.28683 0.29235 0.29427 0.29559 0.29919 0.30905 0.31877 0.35393 0.36055 0.38134 0.40783 0.43452 0.45133 0.45546 0.47573 0.49354 0.49497 0.52096 0.52379 0.54134 0.54635 0.55960 0.56715 0.57604 0.58152 0.59457 0.60418 0.61632 0.62880 0.63361 0.65380 0.66522 0.67121 0.70000 0.90619 0.94116 0.95809 0.95947 0.97081 0.97791 0.99239 0.99976 1.00275 1.01983 1.03705 1.04058 1.04519 1.05870 1.06310 1.07333 1.07461 1.08255 1.08635 1.09560 1.10053 1.10436 1.10596 1.12406 1.13099 1.14251 1.14525 1.22457 1.23826 1.24815 1.25378 1.26379 1.27380 1.27974 1.29455 1.31340 1.32054 1.34015 1.34425 1.35517 1.36978 1.37997 1.40153 1.40587 1.41441 1.42939 1.43531 1.44902 1.46453 1.47398 1.49540 1.49838 1.51734 1.57653 1.58605 1.59204 1.60698 1.62997 1.63577 1.64586 1.65695 1.66949 1.69040 1.71662 1.72387 1.74438 1.77569 1.79130 1.80710 1.81665 1.82631 1.86298 2.01862 2.02227 2.03487 2.04101 2.04553 2.06099 2.12868 2.20640 2.26938 2.28210 2.29077 2.32668 2.33746 2.34948 2.38816 2.39841 2.42135 2.44608 2.55558 2.56381 2.57921 2.58965 2.59723 2.60631 2.66592 2.69413 2.70604 2.72180 2.72781 2.73567 2.75724 2.80033 2.81464 2.81737 2.82922 2.87601 3.06998 3.07494 3.07691 3.08334 3.08545 3.10179 3.10865 3.11455 3.12347 3.13303 3.14056 3.14395 3.15452 3.15848 3.17399 3.18268 3.19245 3.19787 3.29511 3.30203 3.30831 3.31839 3.32067 3.33159 3.33860 3.35292 3.36328 3.67013 3.68222 3.70854 3.71647 3.72016 3.73644 3.74257 3.75024 3.75948 3.89400 3.89786 3.90146 3.91686 3.92055 3.92982 3.94124 3.95017 3.95619 4.98328 5.00542 5.00689 5.01669 5.02300 5.02720 5.03038 5.05431 5.07811 5.36127 5.37758 5.38787 5.40639 5.41530 5.42808 5.46136 5.47997 5.49844 5.64626 5.65447 5.66005 5.66553 5.67258 5.67641 5.68417 5.75365 5.77730 49.87620 49.88335 49.89031 49.90305 49.91091 49.92501 49.93657 49.94787 49.96614 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 -0.749963 0.318879 0.432830 0.348669 0.424785 0.310362 -0.736087 0.409836 -0.796372 0.411134 0.314652 0.387453 -0.842135 0.404150 -0.788162 0.433688 -0.729452 0.412487 -0.663428 0.300889 0.403132 -0.726072 0.300662 0.424069 -0.754799 0.405729 0.343063 0.00000 -1.9298 -0.0692 6.3323 6.6202 -57.0510 -61.1214 -66.7525 -11.1006 -8.5305 5.2340 4.5906 0.5202 -5.1109 -11.1006 -8.5305 5.2340 -47.0806 8.1855 22.3984 21.9899 -26.3715 -3.0283 -21.7655 -6.6169 50.3728 -3.5980 -1740.1025 -802.5572 -541.7422 -60.6115 -154.7006 -156.1407 10.6697 -40.9041 -4.2981 -497.0664 -259.1476 -238.0585 66.0861 10.6234 5.8827 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF128 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3251779 RMSD=6.376e-09 PG=C01 [X(H18O9)] 0 -1.8964855138 -2.9719438146 1.1841131838 0 -1.8984555118 -3.697258408 0.5473837311 0 -0.94521123 -2.8115604324 1.3924099653 0 -3.4017427815 -0.3898114919 -0.0051838956 0 2.0801415206 -0.1894258935 -0.1822229344 0 0.7252917097 2.3320371761 -3.1027423979 0 2.9101754599 1.4114138123 0.136214437 0 2.1412714783 2.020772352 0.1330152894 0 -0.5351079769 -0.4467021688 -2.0009496344 0 -0.4023345166 0.4952012552 -2.2399848252 0 3.2323719301 1.4223809082 1.045874893 0 -1.2753514232 -0.4494579674 -1.3620981586 0 1.6374198409 -1.0407565549 -0.3818760366 0 0.8713773174 -0.8108499203 -0.9551675067 0 -2.4566836147 -0.5814797858 0.0256721742 0 -2.3606960246 -1.4797558608 0.4266369738 0 -0.0882856239 2.2513430347 -2.5897445139 0 0.1513919359 2.5438707021 -1.6828050482 0 -0.6060951573 0.8638726584 1.4842706969 0 0.1303708393 0.2378469046 1.4664486066 0 -1.3162415435 0.4096309743 0.9795187829 0 0.7238233294 -2.4146955154 1.7772545043 0 0.7142730789 -1.8108514798 2.5302741544 0 1.0713990374 -1.8803787883 1.0203602071 0 0.5394428694 2.8402013739 0.0251876395 0 0.0404032939 2.1876067353 0.5762083937 0 0.3904963702 3.7061701291 0.4244254065 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8965,-2.9719,1.1841;-1.8985,-3.6973,.5474;-.9452,-2.8116,1.3924;-3.4017,-.3898,-.0052;2.0801,-.1894,-.1822;.7253,2.332,-3.1027;2.9102,1.4114,.1362;2.1413,2.0208,.133;-.5351,-.4467,-2.001;-.4023,.4952,-2.24;3.2324,1.4224,1.0459;-1.2754,-.4495,-1.3621;1.6374,-1.0408,-.3819;.8714,-.8108,-.9552;-2.4567,-.5815,.0257;-2.3607,-1.4798,.4266;-.0883,2.2513,-2.5897;.1514,2.5439,-1.6828;-.6061,.8639,1.4843;.1304,.2378,1.4664;-1.3162,.4096,.9795;.7238,-2.4147,1.7773;.7143,-1.8109,2.5303;1.0714,-1.8804,1.0204;.5394,2.8402,.0252;.0404,2.1876,.5762;.3905,3.7062,.4244; 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 CONF128 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 45 592.0684779671 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) -0.0246837069 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965147 0.000000 0.986931 1.551517 0.000000 3.216774 3.674835 3.721919 0.000000 5.042107 5.354106 4.302071 5.488402 0.000000 7.306371 7.520630 7.032323 5.834016 4.089355 0.000000 6.589075 7.027839 5.854532 6.565418 1.831133 4.013989 0.000000 6.506574 7.013342 5.870595 6.046075 2.233403 3.545703 0.981092 0.000000 4.286586 4.349579 4.156396 3.493410 3.195855 3.244063 4.459825 4.219626 0.000000 5.096865 5.252097 4.942032 3.843700 3.296329 2.321607 4.178336 3.798477 0.980790 0.000000 6.755322 7.265300 5.958066 6.957028 2.331047 4.931932 0.965097 1.543336 5.193315 4.986745 0.000000 3.637573 3.818715 3.643602 2.523156 3.566378 3.843063 4.819380 4.473334 0.977803 1.557313 5.442581 0.000000 4.320914 4.519175 3.599142 5.094977 0.980116 4.428412 2.810954 3.145145 2.773838 3.157900 3.263340 3.129649 0.000000 4.111923 4.273288 3.579659 4.397647 1.563561 3.809351 3.207221 3.288595 1.790102 2.231338 3.816515 2.214642 0.984043 0.000000 2.714798 3.208096 3.020891 0.964793 4.558477 5.329214 5.725995 5.284357 2.796035 3.242344 6.117322 1.827261 4.139893 3.477161 0.000000 1.736631 2.268383 2.170258 1.567873 4.664408 6.042318 6.018745 5.710308 3.208294 3.853117 6.331529 2.332179 4.102602 3.578144 0.988376 0.000000 6.692855 6.964492 6.498066 4.963330 4.056549 0.965187 4.138490 3.526685 2.797459 1.817964 4.993163 3.195398 4.323270 3.601364 4.524887 5.308814 0.000000 6.545016 6.937385 6.272171 4.903638 3.666433 1.546110 3.493161 2.744168 3.084805 2.194108 4.265662 3.331436 4.092707 3.507419 4.414608 5.191330 0.982628 0.000000 4.058163 4.832377 3.692187 3.406735 3.332042 4.996878 3.805419 3.272970 3.724165 3.748002 3.903582 3.205395 3.484749 3.307337 2.764278 3.112846 4.334836 3.664226 0.000000 3.806654 4.521711 3.234385 3.877562 2.588877 5.061331 3.297589 3.000098 3.596432 3.753353 3.347001 3.232510 2.705980 2.741000 3.072456 3.199497 4.533727 3.903330 0.966751 0.000000 3.437090 4.170402 3.268672 2.440914 3.639221 4.952611 4.424628 3.907268 3.197916 3.347798 4.660467 2.494569 3.561058 3.165164 1.786822 2.228530 4.199931 3.714417 0.982557 1.536001 0.000000 2.743786 3.167633 1.758205 4.929253 3.260518 6.807778 4.702368 4.938224 4.442154 5.086644 4.642293 4.208847 2.717391 3.171785 4.067474 3.494644 6.442214 6.073473 3.550145 2.735830 3.574223 0.000000 3.158535 3.783746 2.247230 5.038798 3.442711 6.992462 4.575642 4.739675 4.894267 5.414800 4.358676 4.578489 3.150534 3.629461 4.223666 3.740367 6.584840 6.085267 3.160956 2.381141 3.385022 0.965276 0.000000 3.166491 3.513516 2.252163 4.825197 2.307182 5.904593 3.872817 4.141375 3.710068 4.294778 3.946983 3.637428 1.729628 2.255352 3.888947 3.506035 5.607927 5.265691 3.249633 2.360383 3.308571 0.989541 1.553130 0.000000 6.407643 6.996743 6.001325 5.095768 3.405204 3.174385 2.770223 1.802483 4.007945 3.393667 3.209966 4.004984 4.053775 3.794925 4.548041 5.218620 2.752938 1.776411 2.710545 3.002802 3.203433 5.542353 5.285671 4.853578 0.000000 5.544551 6.196099 5.160358 4.339294 3.222737 3.744945 3.005272 2.153579 3.729952 3.315297 3.315844 3.527372 3.727025 3.467906 3.769134 4.386023 3.169208 2.289625 1.730552 2.145270 2.272519 4.805285 4.501127 4.220039 0.989214 0.000000 7.099621 7.750172 6.723237 5.598456 4.289358 3.800163 3.420198 2.447590 4.897503 4.247115 3.698398 4.820369 4.973756 4.747420 5.162304 5.870510 3.380972 2.418374 3.192980 3.630805 3.753432 6.277440 5.914132 5.659355 0.965131 1.565771 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7189,-.4376,.0683;4.0874,-.6462,-.799;3.2722,.4354,-.0422;1.7446,-2.77,1.0731;-.7382,1.6649,-.998;-3.3664,-1.4413,-1.4063;-2.2939,2.2414,-.2232;-2.487,1.4924,.3804;-.1257,-1.4224,-1.5517;-1.0534,-1.6033,-1.2899;-2.0976,2.9856,.359;.4177,-1.7025,-.7885;.0785,1.3413,-1.4328;-.0114,.3619,-1.4658;1.5278,-1.9334,.6444;2.3854,-1.4847,.4442;-2.7748,-1.8348,-.753;-2.7801,-1.2102,.0056;.1059,.1191,1.8305;.3184,.8329,1.2142;.5883,-.6573,1.4701;2.3994,1.9571,-.1607;2.18,2.2386,.7362;1.5307,1.7547,-.5892;-2.552,-.0419,1.3241;-1.5991,-.0529,1.5893;-3.0639,-.1085,2.1396; 0.9119148 0.5365671 0.4539454 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= 1.17D-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 -688.332257189233 -688.349335982228 -0.017078792995 -688.349409092093 -0.000073109865 -688.349422822544 -0.000013730451 -688.349430495961 -0.000007673417 -688.349430549918 -0.000000053957 -688.349430564636 -0.000000014718 -688.349430564941 -0.000000000305 -688.349430565 8 6.858935003060e+02 -2.811447344075e+03 8.451503259853e+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. PT1024.200S Fri Sep 30 14:54:54 2022 -19.13059 -19.12875 -19.12486 -19.12362 -19.12342 -19.12244 -19.12116 -19.11035 -19.10971 -1.02805 -1.02201 -1.01430 -1.01135 -1.00912 -1.00678 -0.99898 -0.99496 -0.98603 -0.54542 -0.54131 -0.53072 -0.53014 -0.52877 -0.52773 -0.52631 -0.52156 -0.51994 -0.43396 -0.43038 -0.42423 -0.41102 -0.39766 -0.39280 -0.38666 -0.38035 -0.37148 -0.33161 -0.32978 -0.32648 -0.32423 -0.32279 -0.32233 -0.32110 -0.31287 -0.31104 0.00055 0.03067 0.04208 0.05843 0.06726 0.06923 0.08837 0.10556 0.10837 0.11416 0.12144 0.12643 0.13591 0.14105 0.14931 0.15548 0.15884 0.16275 0.16654 0.17061 0.17249 0.18056 0.19225 0.19343 0.20509 0.20844 0.21150 0.21750 0.22298 0.23264 0.23563 0.24156 0.24891 0.25602 0.25910 0.26637 0.27577 0.28045 0.28345 0.28772 0.28931 0.29229 0.29653 0.30555 0.31175 0.34279 0.34616 0.36768 0.39300 0.42153 0.43070 0.43692 0.44880 0.46324 0.47877 0.49134 0.49756 0.50757 0.51005 0.52050 0.53274 0.54292 0.55005 0.55676 0.55947 0.56609 0.57438 0.57726 0.58665 0.60368 0.61335 0.61591 0.62227 0.62600 0.63559 0.64561 0.65708 0.67316 0.68434 0.68643 0.70065 0.71667 0.73683 0.74318 0.75778 0.75964 0.77665 0.78843 0.79519 0.80409 0.81131 0.81970 0.83561 0.84466 0.85496 0.86000 0.86914 0.87838 0.88341 0.88896 0.90273 0.90295 0.90479 0.91237 0.91470 0.92690 0.93066 0.93960 0.95034 0.95622 0.96780 0.97376 0.98222 0.98671 1.00389 1.00562 1.00658 1.02066 1.02767 1.04005 1.04741 1.05409 1.05793 1.06316 1.07194 1.08430 1.08814 1.09306 1.09543 1.10830 1.11521 1.12724 1.12935 1.13443 1.14072 1.15115 1.16289 1.17117 1.18166 1.19211 1.20780 1.21087 1.22781 1.23966 1.25222 1.25700 1.26794 1.27871 1.28738 1.30119 1.31411 1.31859 1.32794 1.33931 1.35827 1.37484 1.38275 1.39746 1.40670 1.42768 1.43555 1.44228 1.45727 1.47991 1.49177 1.51426 1.52079 1.52472 1.53437 1.54779 1.56315 1.56833 1.57460 1.58506 1.58721 1.59663 1.61876 1.63119 1.65186 1.66199 1.68114 1.68874 1.70909 1.74112 1.75234 1.78051 1.80683 1.84014 1.85153 1.85454 1.89568 1.90486 1.94494 2.02476 2.05754 2.06207 2.12713 2.18364 2.19584 2.22349 2.23802 2.25515 2.27033 2.27474 2.28943 2.31415 2.33955 2.66420 2.68692 2.69080 2.72692 2.73813 2.75078 2.75846 2.77595 2.79686 2.81295 2.82344 2.82702 2.86605 2.88546 2.90397 2.93391 2.95597 3.00519 3.09641 3.10656 3.11814 3.12773 3.14260 3.15132 3.17065 3.18657 3.20918 3.22561 3.23642 3.24741 3.25840 3.27640 3.29629 3.30120 3.31806 3.33681 3.33832 3.35475 3.36560 3.37677 3.38744 3.39711 3.42237 3.42512 3.43154 3.44955 3.45358 3.45945 3.46647 3.47882 3.49646 3.50585 3.50857 3.52351 3.53584 3.54164 3.55709 3.57814 3.58084 3.58623 3.61038 3.62295 3.66464 3.75197 3.80128 3.82168 3.83662 3.84325 3.85288 3.92572 3.96512 3.98512 4.01164 4.03147 4.03469 4.04815 4.06008 4.07278 4.10608 4.14238 4.14640 4.15987 4.16795 4.17456 4.18948 4.19993 4.20593 4.21308 4.24680 4.28242 4.30988 4.32813 4.33870 4.34535 4.36787 4.37581 4.38647 4.41692 4.43315 4.63207 4.63688 4.64331 4.64437 4.65452 4.67157 4.70705 4.75303 4.76786 4.82688 4.84070 4.85270 4.85927 4.86686 4.87166 4.89075 4.90187 4.91309 5.02401 5.02779 5.03210 5.05582 5.06571 5.07241 5.11104 5.13519 5.14811 5.15245 5.15943 5.16716 5.18939 5.20999 5.21950 5.22636 5.26335 5.27397 5.27530 5.28696 5.29021 5.30280 5.30866 5.32346 5.33197 5.34925 5.35934 5.36704 5.37541 5.38045 5.38851 5.39762 5.40584 5.41617 5.42928 5.43172 5.44878 5.45025 5.46678 5.47013 5.47798 5.48438 5.50414 5.55679 5.56879 5.57494 5.57854 5.58347 5.58486 5.58851 5.58949 5.59496 5.60506 5.61137 5.64945 5.65679 5.66835 5.69319 5.69831 5.70502 5.72745 5.75520 5.77158 5.78433 5.79282 5.80477 5.84415 5.90123 5.90872 5.94218 5.94365 5.96191 6.92826 6.94517 6.95333 6.95821 6.97204 6.98055 6.99530 6.99966 7.00553 7.01184 7.01910 7.03822 7.04885 7.05910 7.09086 7.10580 7.12586 7.15133 14.36728 14.37316 14.37833 14.38460 14.38748 14.38886 14.39237 14.39349 14.39767 14.39950 14.40055 14.40787 14.40993 14.41526 14.42605 14.44150 14.44308 14.44723 14.45087 14.45578 14.46313 14.47282 14.47690 14.48452 14.49132 14.51228 14.51853 14.66206 14.67025 14.67186 14.67410 14.67549 14.68027 14.68859 14.70058 14.71223 15.05353 15.05895 15.06085 15.06475 15.06852 15.07128 15.07490 15.07949 15.08846 50.00842 50.01044 50.01218 50.02704 50.03365 50.04600 50.06131 50.08197 50.08307 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 -0.822091 0.296927 0.518370 0.301554 0.454176 0.288503 -0.767103 0.463548 -0.865976 0.454744 0.288877 0.416559 -0.899960 0.458405 -0.776798 0.485176 -0.782074 0.477466 -0.755170 0.323088 0.447133 -0.776415 0.278848 0.489251 -0.786903 0.486167 0.303700 -0.00000 -1.8258 -0.1025 6.1253 6.3925 -56.3606 -60.3690 -65.7797 -10.7237 -8.2122 4.8862 4.4759 0.4674 -4.9433 -10.7237 -8.2122 4.8862 -44.4407 7.7309 21.6807 21.3583 -25.8017 -2.8989 -21.2052 -6.4668 48.5837 -3.5791 -1726.2676 -796.2032 -533.9539 -59.4478 -148.9882 -150.7148 8.7219 -40.4448 -4.0093 -490.5990 -257.9088 -235.2728 63.0219 11.8476 5.9336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 30-Sep-2022 0 Single Point 9Agua-solo CONF128 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3494306 RMSD=7.331e-09 Dipole=-0.6358346,1.8699417,1.5569803 Quadrupole=1.623043,3.6352373,-5.2582803,8.003032,4.3145756,4.6880336 PG=C01 [X(H18O9)] 0 -1.8964855138 -2.9719438146 1.1841131838 0 -1.8984555118 -3.697258408 0.5473837311 0 -0.94521123 -2.8115604324 1.3924099653 0 -3.4017427815 -0.3898114919 -0.0051838956 0 2.0801415206 -0.1894258935 -0.1822229344 0 0.7252917097 2.3320371761 -3.1027423979 0 2.9101754599 1.4114138123 0.136214437 0 2.1412714783 2.020772352 0.1330152894 0 -0.5351079769 -0.4467021688 -2.0009496344 0 -0.4023345166 0.4952012552 -2.2399848252 0 3.2323719301 1.4223809082 1.045874893 0 -1.2753514232 -0.4494579674 -1.3620981586 0 1.6374198409 -1.0407565549 -0.3818760366 0 0.8713773174 -0.8108499203 -0.9551675067 0 -2.4566836147 -0.5814797858 0.0256721742 0 -2.3606960246 -1.4797558608 0.4266369738 0 -0.0882856239 2.2513430347 -2.5897445139 0 0.1513919359 2.5438707021 -1.6828050482 0 -0.6060951573 0.8638726584 1.4842706969 0 0.1303708393 0.2378469046 1.4664486066 0 -1.3162415435 0.4096309743 0.9795187829 0 0.7238233294 -2.4146955154 1.7772545043 0 0.7142730789 -1.8108514798 2.5302741544 0 1.0713990374 -1.8803787883 1.0203602071 0 0.5394428694 2.8402013739 0.0251876395 0 0.0404032939 2.1876067353 0.5762083937 0 0.3904963702 3.7061701291 0.4244254065