Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF32 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1656,-.987,-.2853;2.2348,-.0352,-.0211;3.0612,-1.2825,-.4749;-3.0264,.5191,.3072;-2.1989,-1.4705,.5391;-.7069,-1.6927,-1.2135;2.0948,1.5721,.5003;1.8307,2.0057,-.3391;-1.0437,1.2754,-1.6791;-.7249,.346,-1.7806;1.2681,1.4701,1.0034;-1.1332,1.3843,-.7268;-1.6873,-2.254,.2319;-2.2938,-3.0003,.2583;-2.836,.0398,1.12;-1.9916,.4207,1.4351;-.1232,-1.2596,-1.864;.7317,-1.1812,-1.3995;1.3075,2.6148,-1.9325;1.8321,2.0747,-2.5318;.4323,2.1651,-1.9078;.554,-1.7489,1.8537;-.225,-2.0799,1.3701;1.2173,-1.6018,1.1522;-.29,.8295,1.9522;-.288,1.1504,2.8599;.036,-.1021,2.0028; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211469/Gau-4707.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211469/" 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 CONF32 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 5 6 6 7 7 8 9 9 9 10 11 13 13 15 16 17 19 19 22 22 22 25 25 2 3 18 24 7 15 13 15 13 17 8 11 19 10 12 21 17 25 14 23 16 25 18 20 21 23 24 27 26 27 0.9902 0.962 1.8263 1.8285 1.6955 0.9626 0.9849 1.7391 1.8345 0.9754 0.981 0.973 1.7843 0.9878 0.9626 1.7385 1.7167 1.9335 0.962 1.8612 0.9784 1.8248 0.976 0.9624 0.9842 0.9749 0.9766 1.7327 0.9628 0.9883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 18 2 2 8 10 10 12 5 5 5 6 6 14 4 4 5 6 6 10 8 8 20 23 23 24 13 11 11 11 16 16 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 23 25 25 25 25 25 25 3 18 24 18 24 24 8 11 11 12 21 21 6 14 23 14 23 23 5 16 16 10 18 18 20 21 21 24 27 27 22 16 26 27 26 27 27 106.4244 108.6571 98.6115 125.3132 122.3087 92.1038 100.2556 97.4594 105.0747 103.7756 101.1863 98.6937 106.2581 106.3249 98.2167 126.5832 91.9077 123.4388 102.8792 104.4089 97.4418 99.9676 104.0303 102.0451 101.8116 94.7271 104.1255 103.7418 97.267 96.9947 164.3575 133.3646 110.5194 94.1087 110.1038 96.3677 105.3878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 13 13 7 9 7 15 1 9 1 22 1 13 13 7 9 7 15 1 9 1 22 2 5 6 8 10 11 16 18 21 24 27 2 5 6 8 10 11 16 18 21 24 27 7 15 17 19 17 25 25 17 19 22 25 7 15 17 19 17 25 25 17 19 22 25 4 2 11 4 2 6 6 12 1 6 2 4 2 11 4 2 6 6 12 1 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.1814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.3777 168.8648 177.2849 176.9005 170.5175 171.4061 173.9758 173.958 171.3187 175.8834 177.7802 181.9429 180.6033 185.6949 178.2541 170.223 186.103 187.5618 184.0022 192.0328 172.8715 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 3 18 18 24 24 2 2 3 3 24 24 2 2 3 3 18 18 2 2 11 11 2 2 2 8 8 8 12 12 21 21 10 10 12 12 6 6 14 14 23 23 5 5 14 14 23 23 5 6 14 4 4 4 5 5 5 24 27 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 25 25 25 25 25 25 17 17 17 17 19 19 19 19 15 15 15 15 15 15 17 17 17 17 17 17 23 23 23 25 25 25 25 25 25 23 23 25 25 25 25 25 25 8 11 8 11 8 11 6 10 6 10 6 10 23 27 23 27 23 27 20 21 20 21 16 26 27 16 26 27 6 18 6 18 8 20 8 20 4 16 4 16 4 16 10 18 10 18 10 18 22 22 22 11 26 27 11 26 27 13 13 11 16 26 11 16 26 99.5072 -154.3222 -39.5365 66.6341 -132.9134 -26.7428 -104.9788 -3.1547 125.9988 -132.177 -6.1882 95.636 120.5112 23.3427 -123.8468 138.9847 11.8461 -85.3224 -36.2138 68.8251 -135.6577 -30.6188 -73.4002 131.739 25.1247 27.025 -127.8357 125.5499 43.5438 -62.9125 144.8398 38.3835 -70.7594 31.49 34.5735 136.8228 36.4222 -69.388 -102.7066 151.4832 129.0917 23.2815 -0.972 102.2671 125.3718 -131.389 -99.2346 4.0045 -56.4538 50.2745 -172.2829 -27.8424 125.9849 -126.137 75.8313 -130.3414 -22.4633 -62.6472 36.4184 -120.7662 13.0247 126.1567 -16.3846 117.4064 -129.4616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 610.9480129099 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.57D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 33 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00234 0.00294 0.00330 0.00374 0.00414 0.00519 0.00609 0.00736 0.00784 0.01019 0.01074 0.01232 0.01414 0.01478 0.01639 0.02312 0.02678 0.02899 0.03081 0.03130 0.03565 0.03869 0.03989 0.04158 0.04239 0.04688 0.04730 0.04785 0.04970 0.05179 0.05271 0.05414 0.05511 0.05743 0.05965 0.06027 0.06139 0.06283 0.06461 0.06545 0.06572 0.06731 0.07018 0.07055 0.07219 0.07762 0.07983 0.08133 0.08456 0.08730 0.08985 0.09670 0.10099 0.11084 0.13306 0.19509 0.40376 0.44475 0.46630 0.47291 0.48068 0.48840 0.49077 0.49818 0.50178 0.50986 0.52120 0.53398 0.54925 0.55047 0.55063 0.55131 0.56237 0.58149 -1.22856224e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.86610 1.82293 3.47439 3.47622 3.32871 1.82494 1.86104 3.37003 3.48363 1.84725 1.85216 1.84504 3.48246 1.86042 1.83708 3.34213 3.39582 3.65667 1.82302 3.48843 1.85075 3.53437 1.84786 1.82368 1.86402 1.84807 1.84905 3.30278 1.82485 1.87215 1.86432 1.91286 1.73609 2.24155 2.18388 1.44851 1.79700 1.68923 1.81926 1.80584 1.81210 1.78084 1.86273 1.86298 1.74668 2.24768 1.45356 2.21097 1.86036 1.82167 1.69875 1.74353 1.82842 1.73257 1.90886 1.55044 1.83495 1.82656 1.72045 1.71566 2.89585 2.57109 1.81140 1.60609 1.83625 1.64015 1.85785 2.93633 2.91561 2.97415 2.95794 3.05805 2.97909 2.98955 2.99953 3.03783 3.04130 3.05337 3.07905 3.17683 3.20435 3.18922 3.08866 3.04972 3.21071 3.18978 3.28861 3.36076 2.98965 1.69693 -2.74893 -0.84091 0.99641 -2.29885 -0.46153 -1.89847 -0.13150 2.06621 -2.45001 -0.20072 1.56624 2.18244 0.45884 -2.04573 2.51386 0.28091 -1.44269 -0.61131 1.20958 -2.32996 -0.50908 -1.15247 2.38115 0.51616 0.65263 -2.09694 2.32126 0.91493 -0.94225 2.74915 0.89196 -1.34054 0.54406 0.51409 2.39869 0.79748 -1.05194 -1.70090 2.73287 2.25904 0.40961 0.14368 1.89712 2.39159 -2.13815 -1.57282 0.18063 -0.76812 1.07960 -2.85923 -0.67597 2.06550 -2.33882 1.20218 -2.33954 -0.46068 -1.39805 0.36423 -2.23770 0.33496 2.20897 -0.39536 2.17729 -2.23188 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00076 -0.00046 -0.00014 0.00001 -0.00003 -0.00026 -0.00050 0.00004 0.00002 -0.00001 -0.00006 -0.00002 0.00002 -0.00093 0.00035 0.00053 -0.00001 0.00028 -0.00000 0.00053 -0.00004 -0.00001 0.00007 -0.00003 0.00004 0.00003 -0.00002 0.00003 0.00002 0.00019 0.00018 0.00033 -0.00067 -0.00009 0.00000 -0.00020 0.00001 -0.00002 0.00010 0.00035 -0.00013 0.00016 0.00038 0.00003 0.00005 -0.00044 -0.00002 -0.00010 0.00038 -0.00018 -0.00002 -0.00005 -0.00062 0.00001 0.00004 -0.00005 0.00027 -0.00011 -0.00006 -0.00002 -0.00001 0.00011 -0.00001 -0.00012 0.00018 0.00017 -0.00054 0.00027 0.00012 -0.00027 -0.00013 -0.00019 -0.00041 0.00004 0.00020 -0.00024 -0.00008 0.00029 -0.00031 0.00034 0.00011 0.00018 -0.00032 -0.00008 0.00020 -0.00019 -0.00034 0.00105 0.00103 0.00030 0.00028 0.00033 0.00031 0.00013 -0.00014 -0.00054 -0.00082 0.00028 0.00001 0.00001 -0.00027 -0.00018 -0.00046 -0.00015 -0.00044 -0.00015 -0.00010 0.00007 0.00012 0.00019 0.00042 0.00018 0.00011 0.00034 0.00010 -0.00005 0.00002 0.00029 0.00036 -0.00070 -0.00137 -0.00059 -0.00126 -0.00047 -0.00044 -0.00072 -0.00069 -0.00043 -0.00039 0.00065 0.00061 0.00089 0.00085 0.00024 0.00020 0.00015 0.00000 -0.00016 -0.00014 -0.00040 -0.00022 -0.00008 -0.00034 -0.00016 0.00005 -0.00000 -0.00000 -0.00004 -0.00007 -0.00006 -0.00009 -0.00012 0.00001 0.00000 0.00009 0.00003 0.00008 -0.00000 0.00001 0.00016 0.00005 -0.00001 0.00000 -0.00001 -0.00009 -0.00001 -0.00001 0.00022 0.00007 0.00007 0.00001 -0.00001 -0.00000 -0.00011 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00006 0.00002 0.00016 -0.00018 -0.00007 0.00009 -0.00011 0.00002 0.00002 0.00012 0.00004 0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00011 0.00006 0.00001 0.00000 -0.00012 -0.00019 -0.00003 0.00003 -0.00009 -0.00007 0.00001 -0.00004 0.00008 -0.00001 0.00003 -0.00009 -0.00010 -0.00019 -0.00004 -0.00008 0.00013 0.00008 0.00028 -0.00021 0.00000 0.00011 0.00006 -0.00002 0.00002 -0.00002 0.00006 -0.00006 0.00009 0.00012 -0.00012 -0.00002 -0.00014 -0.00015 0.00026 0.00030 0.00028 0.00002 -0.00000 0.00010 0.00008 -0.00011 -0.00004 -0.00034 -0.00027 -0.00011 -0.00005 0.00004 0.00013 -0.00006 0.00003 -0.00001 0.00008 0.00013 0.00005 0.00020 0.00012 -0.00020 -0.00034 -0.00025 -0.00008 -0.00022 -0.00014 -0.00020 -0.00023 -0.00010 -0.00014 0.00022 0.00006 0.00030 0.00015 -0.00013 -0.00017 -0.00018 -0.00023 -0.00014 -0.00019 0.00000 0.00000 0.00004 0.00004 -0.00000 -0.00000 0.00004 0.00007 0.00006 -0.00003 0.00029 0.00016 -0.00004 0.00028 0.00016 0.00007 -0.00002 0.00008 0.00004 0.00006 0.00011 0.00006 0.00009 0.00000 0.00000 0.00086 -0.00044 -0.00006 0.00001 -0.00002 -0.00009 -0.00044 0.00003 0.00003 -0.00002 -0.00015 -0.00003 0.00002 -0.00070 0.00042 0.00060 -0.00001 0.00027 -0.00001 0.00042 -0.00005 -0.00000 0.00006 -0.00002 0.00004 0.00003 -0.00001 0.00002 -0.00001 0.00026 0.00020 0.00048 -0.00085 -0.00016 0.00009 -0.00031 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1.82293 3.47525 3.47578 3.32865 1.82495 1.86102 3.36994 3.48319 1.84728 1.85219 1.84502 3.48231 1.86039 1.83710 3.34143 3.39624 3.65727 1.82301 3.48870 1.85074 3.53480 1.84781 1.82368 1.86409 1.84805 1.84909 3.30282 1.82484 1.87217 1.86430 1.91312 1.73629 2.24203 2.18304 1.44835 1.79709 1.68891 1.81929 1.80585 1.81231 1.78123 1.86263 1.86313 1.74707 2.24773 1.45359 2.21050 1.86034 1.82159 1.69925 1.74341 1.82842 1.73251 1.90812 1.55026 1.83496 1.82654 1.72062 1.71548 2.89580 2.57102 1.81147 1.60618 1.83627 1.63995 1.85794 2.93632 2.91503 2.97434 2.95819 3.05786 2.97924 2.98915 2.99912 3.03798 3.04156 3.05312 3.07899 3.17711 3.20410 3.18950 3.08886 3.05001 3.21028 3.18967 3.28866 3.36041 2.98957 1.69829 -2.74762 -0.84060 0.99668 -2.29842 -0.46114 -1.89845 -0.13169 2.06533 -2.45110 -0.20056 1.56620 2.18250 0.45870 -2.04596 2.51342 0.28074 -1.44306 -0.61133 1.20953 -2.32969 -0.50883 -1.15247 2.38122 0.51608 0.65267 -2.09682 2.32123 0.91469 -0.94246 2.74933 0.89218 -1.34102 0.54276 0.51380 2.39758 0.79688 -1.05255 -1.70180 2.73195 2.25846 0.40903 0.14433 1.89773 2.39252 -2.13726 -1.57258 0.18083 -0.76793 1.07967 -2.85932 -0.67614 2.06539 -2.33888 1.20206 -2.33960 -0.46068 -1.39793 0.36421 -2.23762 0.33496 2.20897 -0.39532 2.17726 -2.23191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001634 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.071789e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 5 6 6 7 7 8 9 9 9 10 11 13 13 15 16 17 19 19 22 22 22 25 25 2 3 18 24 7 15 13 15 13 17 8 11 19 10 12 21 17 25 14 23 16 25 18 20 21 23 24 27 26 27 0.9875 0.9647 1.8386 1.8395 1.7615 0.9657 0.9848 1.7833 1.8435 0.9775 0.9801 0.9764 1.8428 0.9845 0.9721 1.7686 1.797 1.935 0.9647 1.846 0.9794 1.8703 0.9778 0.9651 0.9864 0.978 0.9785 1.7478 0.9657 0.9907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 18 2 2 8 10 10 12 5 5 5 6 6 14 4 4 5 6 6 10 8 8 20 23 23 24 13 11 11 11 16 16 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 23 25 25 25 25 25 25 3 18 24 18 24 24 8 11 11 12 21 21 6 14 23 14 23 23 5 16 16 10 18 18 20 21 21 24 27 27 22 16 26 27 26 27 27 106.8175 109.5987 99.4704 128.4312 125.1273 82.9935 102.9604 96.7857 104.236 103.4671 103.8258 102.0347 106.7263 106.7407 100.0772 128.7824 83.2827 126.6793 106.5906 104.374 97.3315 99.8969 104.7609 99.2687 109.3696 88.8335 105.1348 104.6539 98.5744 98.2998 165.9201 147.3123 103.7856 92.022 105.2094 93.9739 106.4471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 13 13 7 9 7 15 1 9 1 22 1 13 13 7 9 7 15 1 9 1 2 5 6 8 10 11 16 18 21 24 27 2 5 6 8 10 11 16 18 21 24 7 15 17 19 17 25 25 17 19 22 25 7 15 17 19 17 25 25 17 19 22 4 2 11 4 2 6 6 12 1 6 2 4 2 11 4 2 6 6 12 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.2396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.0519 170.4064 169.4777 175.2135 170.6891 171.2884 171.8604 174.0546 174.2539 174.9454 176.4167 182.0189 183.5959 182.7286 176.9674 174.7359 183.9601 182.761 188.4234 192.5574 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 3 18 18 24 24 2 2 3 3 24 24 2 2 3 3 18 18 2 2 11 11 2 2 2 8 8 8 12 12 21 21 10 10 12 12 6 6 14 14 23 23 5 5 14 14 23 23 5 6 14 4 4 4 5 5 5 24 27 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 25 25 25 25 25 25 17 17 17 17 19 19 19 19 15 15 15 15 15 15 17 17 17 17 17 17 23 23 23 25 25 25 25 25 25 23 23 25 25 25 25 25 8 11 8 11 8 11 6 10 6 10 6 10 23 27 23 27 23 27 20 21 20 21 16 26 27 16 26 27 6 18 6 18 8 20 8 20 4 16 4 16 4 16 10 18 10 18 10 18 22 22 22 11 26 27 11 26 27 13 13 11 16 26 11 16 97.2272 -157.5022 -48.1807 57.0899 -131.7144 -26.4438 -108.7741 -7.5345 118.3854 -140.3751 -11.5007 89.7389 125.0448 26.2897 -117.2115 144.0334 16.0948 -82.6603 -35.0254 69.3038 -133.4971 -29.1679 -66.0316 136.4296 29.5739 37.393 -120.1459 132.9985 52.4219 -53.9868 157.5144 51.1057 -76.8074 31.1723 29.4553 137.435 45.6924 -60.2717 -97.4542 156.5818 129.4332 23.4691 8.2321 108.6971 137.0277 -122.5072 -90.1159 10.3491 -44.0099 61.8568 -163.8216 -38.73 118.3446 -134.0047 68.8797 -134.0457 -26.395 -80.1024 20.8691 -128.2108 19.1917 126.5648 -22.6527 124.7498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0266636499 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1656,-.987,-.2853;2.2348,-.0351,-.0211;3.0612,-1.2825,-.4749;-3.0264,.5191,.3072;-2.1989,-1.4705,.5391;-.7069,-1.6927,-1.2135;2.0948,1.5721,.5003;1.8307,2.0057,-.3391;-1.0437,1.2754,-1.6791;-.7249,.346,-1.7806;1.2681,1.4701,1.0034;-1.1332,1.3843,-.7269;-1.6873,-2.254,.2319;-2.2939,-3.0003,.2583;-2.836,.0398,1.12;-1.9916,.4207,1.4351;-.1232,-1.2596,-1.864;.7317,-1.1812,-1.3995;1.3074,2.6148,-1.9325;1.8321,2.0747,-2.5318;.4323,2.1651,-1.9078;.554,-1.7488,1.8537;-.225,-2.0799,1.3701;1.2173,-1.6018,1.1522;-.29,.8295,1.9522;-.288,1.1505,2.8599;.036,-.1021,2.0028; 0.000000 0.990238 0.000000 0.961987 1.563548 0.000000 5.438412 5.300564 6.396616 0.000000 4.467869 4.693817 5.360215 2.167296 0.000000 3.100074 3.580895 3.861600 3.547533 2.312337 0.000000 2.677903 1.695526 3.167633 5.231891 5.262545 4.630890 0.000000 3.011820 2.104631 3.513499 5.120484 5.393757 4.569646 0.981012 0.000000 4.166586 3.900683 4.984266 2.906668 3.714117 3.023191 3.832488 3.254398 0.000000 3.516768 3.464273 4.323342 3.112259 3.294445 2.116198 3.828374 3.370969 0.987750 0.000000 2.916077 2.061552 3.602422 4.453356 4.569799 4.338039 0.973045 1.551040 3.546619 3.603695 0.000000 4.086554 3.722461 4.976774 2.324243 3.299706 3.144263 3.458479 3.053073 0.962648 1.534658 2.961028 0.000000 4.088727 4.513393 4.898147 3.080425 0.984852 1.834489 5.386599 5.554048 4.064793 3.425844 4.816550 3.803066 0.000000 4.922951 5.420258 5.671418 3.595169 1.558230 2.528740 6.342347 6.513725 4.857760 4.220978 5.764327 4.641354 0.962037 0.000000 5.295723 5.198170 6.250511 0.962579 1.739069 3.602727 5.200407 5.269878 3.545960 3.600544 4.347784 2.849180 2.714715 3.206006 0.000000 4.714214 4.493501 5.663944 1.533809 2.102955 3.623811 4.347223 4.502272 3.365635 3.457043 3.451645 2.517837 2.948623 3.630319 0.978415 0.000000 2.793728 3.233537 3.474201 4.038218 3.182428 0.975410 4.304415 4.099404 2.703313 1.716735 4.196347 3.050200 2.797851 3.499429 4.236988 4.147151 0.000000 1.826288 2.339437 2.508355 4.463997 3.525618 1.538060 3.612211 3.533892 3.043802 2.144550 3.618190 3.242206 3.108680 3.900178 4.535062 4.244708 0.976012 0.000000 4.052420 3.396386 4.515378 5.309482 5.923880 4.809216 2.761433 1.784250 2.717734 3.049702 3.151391 2.987388 6.112111 7.021238 5.754651 5.199876 4.130655 3.876169 0.000000 3.812067 3.304135 4.124566 5.838297 6.184488 4.730504 3.084721 2.193791 3.104263 3.176632 3.630643 3.539480 6.225919 7.110839 6.266400 5.752706 3.922611 3.618528 0.962388 0.000000 3.946216 3.413221 4.566229 4.424729 5.111544 4.081967 2.985723 2.107541 1.738514 2.159712 3.107541 2.110699 5.347844 6.229388 4.936173 4.482563 3.469795 3.397900 0.984242 1.535335 0.000000 2.784387 3.045778 3.453379 4.511650 3.063375 3.316712 3.903111 4.531543 4.917267 4.385476 3.405098 4.395754 2.812348 3.495971 3.902551 3.370850 3.810402 3.307158 5.826142 5.956997 5.429811 0.000000 3.106423 3.488205 3.852179 3.966418 2.226652 2.656461 4.413103 4.882598 4.607155 4.007733 3.868716 4.150030 1.861211 2.522494 3.372370 3.062395 3.338025 3.064917 5.941011 6.059512 5.403425 0.974933 0.000000 1.828514 2.205962 2.479757 4.818900 3.473283 3.050755 3.356859 3.951469 4.626732 4.020884 3.075938 4.239409 3.116004 3.883714 4.373256 3.803698 3.318320 2.631344 5.225187 5.240835 4.916242 0.976596 1.535116 0.000000 3.786255 3.319087 4.645628 3.207834 3.306135 4.068964 2.889046 3.336320 3.735411 3.789025 1.933503 2.862882 3.797345 4.642369 2.792518 1.824840 4.353790 4.039866 4.563976 5.114736 4.147903 2.714745 2.967786 2.970387 0.000000 4.525596 4.008830 5.315790 3.796484 3.988327 4.985081 3.379813 3.931182 4.603163 4.729922 2.443436 3.692373 4.522693 5.293385 3.279142 2.337680 5.305725 4.961738 5.258957 5.866854 4.927380 3.182366 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0.5987542 0.5384734 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.51D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 1.17136771e+00 5.17616784e-01 -5.67008902e-02 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 -0.001728123 -0.001115976 -0.000130435 0.000521519 0.000605032 0.000188239 0.002482793 -0.001118460 -0.000719301 -0.001798964 0.001757745 -0.002740632 -0.001152919 0.000952362 0.000735875 -0.001732135 -0.001826137 0.002086250 0.002087888 0.000593659 0.000861288 -0.000213672 0.001461016 -0.001310125 -0.001119021 0.001551770 -0.001878825 0.000394378 -0.001369175 -0.000449473 -0.003093683 -0.000518400 0.002320643 -0.001450866 0.000762519 0.004063456 0.002850229 -0.000336208 -0.000494544 -0.001664339 -0.002402282 -0.000178446 -0.001618308 -0.001337448 0.000710178 0.003348857 0.001366270 0.001493852 -0.000515017 -0.000027375 -0.002908854 0.002849310 -0.000201952 0.001391394 0.001028162 0.002513630 0.000814257 0.002449800 -0.000767960 -0.002470897 -0.002160563 -0.000851144 -0.000115627 0.000405792 -0.000493757 0.002371599 -0.002329662 -0.001145502 -0.001601783 0.001942209 0.000218707 -0.001931628 -0.000088060 0.001395754 -0.002874374 -0.000022180 0.001494869 0.002566995 0.000326575 -0.001161559 0.000200919 0.004063456 0.001644384 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.328613207801 -688.328613984731 -0.000000776930 -688.328613980901 0.000000003830 -688.328613996131 -0.000000015229 -688.328613996300 -0.000000000169 -688.328613996316 -0.000000000016 -688.328613996 6 6.859511015236e+02 -2.853210582825e+03 8.655686745717e+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) PT14802.400S Sat Oct 1 05:15:32 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 -0.783460 0.418872 0.347221 0.309480 0.430938 0.376001 -0.778378 0.422535 -0.701836 0.404757 0.363282 0.298806 -0.790160 0.351375 -0.691580 0.382475 -0.733549 0.376777 -0.745188 0.310871 0.416491 -0.717180 0.367293 0.372618 -0.737070 0.330903 0.397707 0.00000 -19.13353 -19.12962 -19.12839 -19.12769 -19.12078 -19.11706 -19.11638 -19.11600 -19.11407 -1.03081 -1.02116 -1.01872 -1.01454 -1.01003 -1.00640 -1.00065 -0.99364 -0.99272 -0.54676 -0.54416 -0.53720 -0.53253 -0.52945 -0.52523 -0.52389 -0.52207 -0.51910 -0.44478 -0.43191 -0.41672 -0.40534 -0.39873 -0.39385 -0.39113 -0.38620 -0.36902 -0.33195 -0.33102 -0.32749 -0.32634 -0.32338 -0.32025 -0.31760 -0.31532 -0.31415 0.00379 0.03744 0.04658 0.05345 0.07243 0.08359 0.09398 0.10103 0.10654 0.11534 0.12884 0.13444 0.14028 0.14781 0.15481 0.15759 0.15921 0.17275 0.17461 0.18697 0.18777 0.19352 0.20208 0.20428 0.21021 0.21311 0.21804 0.23028 0.23659 0.24098 0.24971 0.25274 0.26007 0.26266 0.26368 0.26674 0.27102 0.27612 0.28057 0.28381 0.28848 0.29158 0.31544 0.31867 0.32839 0.33727 0.37262 0.40970 0.43016 0.44847 0.45042 0.46505 0.49829 0.51232 0.51467 0.53029 0.53249 0.54104 0.54750 0.55135 0.56480 0.57439 0.58273 0.60079 0.61037 0.63002 0.63737 0.64706 0.65111 0.67196 0.69026 0.70899 0.91142 0.92166 0.94696 0.96165 0.96900 0.98602 0.98804 1.00014 1.00921 1.02088 1.03244 1.03996 1.04507 1.04916 1.06018 1.06492 1.07388 1.07776 1.08269 1.08967 1.10239 1.10316 1.12151 1.12919 1.14781 1.15114 1.17265 1.22535 1.25461 1.26868 1.28337 1.28992 1.29209 1.29882 1.30740 1.32912 1.33421 1.34249 1.34889 1.36326 1.37739 1.40181 1.41406 1.41768 1.45284 1.45839 1.46392 1.48790 1.48929 1.50796 1.51942 1.53331 1.55730 1.56527 1.58831 1.60212 1.61870 1.62476 1.65320 1.66614 1.68296 1.69396 1.71877 1.72459 1.73996 1.75493 1.77221 1.78204 1.79204 1.80412 1.83373 1.84994 2.00763 2.03086 2.03491 2.05881 2.06753 2.14681 2.14969 2.23290 2.28775 2.32195 2.33526 2.35892 2.37459 2.39003 2.40377 2.45496 2.45872 2.46950 2.52175 2.54359 2.58663 2.62068 2.64645 2.68102 2.70078 2.71333 2.71701 2.72557 2.73892 2.76087 2.77065 2.77659 2.81213 2.83284 2.85853 2.90332 3.06721 3.07103 3.08050 3.08981 3.09126 3.09896 3.10872 3.11600 3.12723 3.12928 3.14268 3.14826 3.15177 3.17166 3.18048 3.18360 3.19799 3.21446 3.30618 3.31079 3.31812 3.31982 3.32334 3.33119 3.34881 3.37419 3.39565 3.69176 3.70595 3.71211 3.71779 3.72457 3.73563 3.74956 3.76980 3.78849 3.90128 3.91516 3.91782 3.91917 3.93411 3.94045 3.94657 3.94897 3.97354 5.00304 5.00692 5.01284 5.02210 5.02854 5.03582 5.07191 5.08646 5.12357 5.34549 5.37420 5.40811 5.41618 5.44159 5.44853 5.47523 5.51595 5.52833 5.64840 5.65443 5.66330 5.66990 5.67543 5.69621 5.73424 5.77494 5.79494 49.87439 49.89580 49.91211 49.91936 49.92480 49.93459 49.94185 49.95027 49.98577 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 -0.767854 0.399432 0.357952 0.311587 0.418677 0.375273 -0.745060 0.394501 -0.731609 0.389165 0.357963 0.334614 -0.782217 0.360552 -0.688609 0.376956 -0.736551 0.371825 -0.740400 0.314933 0.411967 -0.730081 0.372189 0.373283 -0.734933 0.335527 0.400917 -0.00000 1.15439884e+00 6.86470212e-01 6.51180817e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9342 1.7448 0.1655 3.4178 -64.2232 -63.3350 -64.9697 -10.0846 0.9850 -7.8411 -0.0472 0.8410 -0.7938 -10.0846 0.9850 -7.8411 67.1668 33.3302 39.8100 -6.9816 39.1670 -67.1035 1.2655 -18.5163 -12.0355 7.4960 -1412.7095 -705.4903 -574.6238 -31.0049 -11.9259 -125.2046 -48.3600 38.4100 -27.9061 -439.0954 -322.4194 -250.2208 -15.0022 -34.8033 5.2829 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.328614 5.784E-9 9.156E-6 6.244664,-3.7634448,-2.4812192,-1.6291189,-5.5167466,5.3254103 C01 [X(H18O9)] -0.2911535 -1.17828 0.5787956 -0.000005812 0.000004306 -0.000030707 0.000003073 0.000005646 0.000009147 0.000006251 -0.000002897 0.000021375 0.000003161 -0.000001647 -0.000005013 -0.000007119 -0.000011002 -0.000007960 0.000001082 -0.000002861 -0.000004129 -0.000002644 0.000003915 -0.000001247 -0.000009105 0.000008182 -0.000016159 0.000012433 -0.000001598 -0.000004531 -0.000012125 0.000001896 0.000005522 0.000020370 -0.000013169 -0.000010876 -0.000006345 -0.000001007 0.000002408 -0.000001767 0.000008261 0.000000050 0.000003018 -0.000007489 0.000006285 0.000008720 -0.000002285 0.000012036 -0.000002381 0.000004347 0.000009949 0.000003647 -0.000002316 0.000007124 -0.000020474 -0.000001219 -0.000006973 -0.000005875 0.000023072 -0.000009191 0.000004174 -0.000008526 0.000003574 0.000001645 0.000000860 0.000014536 0.000004885 -0.000017031 0.000013948 -0.000003197 0.000008249 -0.000002961 0.000011967 0.000002998 -0.000006912 -0.000004463 0.000016532 -0.000001136 -0.000000301 -0.000006585 0.000006774 -0.000002819 -0.000008631 -0.000004931 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.271,-1.0515,-.3123;2.3738,-.0974,-.0797;3.1563,-1.3936,-.4853;-3.2798,.4295,.2909;-2.3393,-1.6063,.5504;-.7124,-1.7748,-1.1043;2.2006,1.5725,.4535;1.9997,2.0494,-.3789;-.8915,1.3094,-1.2213;-.6549,.3838,-1.4588;1.3314,1.4662,.8852;-.7736,1.3328,-.2566;-1.7835,-2.3704,.2728;-2.349,-3.1513,.3041;-2.9872,-.0336,1.0862;-2.1305,.3848,1.3099;-.1333,-1.3124,-1.7417;.7421,-1.2826,-1.3069;1.3219,2.7675,-1.9349;1.744,2.3448,-2.6929;.4913,2.257,-1.7849;.4901,-1.6691,1.7578;-.2754,-2.0596,1.2911;1.182,-1.5847,1.071;-.3674,.9188,1.6328;-.3869,1.3477,2.4979;-.0427,-.0047,1.7849; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF32 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.271,-1.0515,-.3123;2.3738,-.0974,-.0797;3.1563,-1.3936,-.4853;-3.2798,.4295,.2909;-2.3393,-1.6063,.5504;-.7124,-1.7748,-1.1043;2.2006,1.5725,.4535;1.9997,2.0494,-.3789;-.8915,1.3094,-1.2213;-.6549,.3838,-1.4588;1.3314,1.4662,.8852;-.7736,1.3328,-.2566;-1.7835,-2.3704,.2728;-2.349,-3.1513,.3041;-2.9872,-.0336,1.0862;-2.1305,.3848,1.3099;-.1333,-1.3124,-1.7417;.7421,-1.2826,-1.3069;1.3219,2.7675,-1.9349;1.744,2.3448,-2.6929;.4913,2.257,-1.7849;.4901,-1.669,1.7578;-.2754,-2.0596,1.2911;1.182,-1.5847,1.071;-.3674,.9188,1.6328;-.3869,1.3477,2.4979;-.0427,-.0047,1.7849; Optimization 9Agua-solo CONF32 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/CONF32/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 5 6 6 7 7 8 9 9 9 10 11 13 13 15 16 17 19 19 22 22 22 25 25 2 3 18 24 7 15 13 15 13 17 8 11 19 10 12 21 17 25 14 23 16 25 18 20 21 23 24 27 26 27 0.9875 0.9647 1.8386 1.8395 1.7615 0.9657 0.9848 1.7833 1.8435 0.9775 0.9801 0.9764 1.8428 0.9845 0.9721 1.7686 1.797 1.935 0.9647 1.846 0.9794 1.8703 0.9778 0.9651 0.9864 0.978 0.9785 1.7478 0.9657 0.9907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 18 2 2 8 10 10 12 5 5 5 6 6 14 4 4 5 6 6 10 8 8 20 23 23 24 13 11 11 11 16 16 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 23 25 25 25 25 25 25 3 18 24 18 24 24 8 11 11 12 21 21 6 14 23 14 23 23 5 16 16 10 18 18 20 21 21 24 27 27 22 16 26 27 26 27 27 106.8175 109.5987 99.4704 128.4312 125.1273 82.9935 102.9604 96.7857 104.236 103.4671 103.8258 102.0347 106.7263 106.7407 100.0772 128.7824 83.2827 126.6793 106.5906 104.374 97.3315 99.8969 104.7609 99.2687 109.3696 88.8335 105.1348 104.6539 98.5744 98.2998 165.9201 147.3123 103.7856 92.022 105.2094 93.9739 106.4471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 13 13 7 9 7 15 1 9 1 22 1 13 13 7 9 7 15 1 9 1 22 2 5 6 8 10 11 16 18 21 24 27 2 5 6 8 10 11 16 18 21 24 27 7 15 17 19 17 25 25 17 19 22 25 7 15 17 19 17 25 25 17 19 22 25 4 2 11 4 2 6 6 12 1 6 2 4 2 11 4 2 6 6 12 1 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.2396 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.0519 170.4064 169.4777 175.2135 170.6891 171.2884 171.8604 174.0546 174.2539 174.9454 176.4167 182.0189 183.5959 182.7286 176.9674 174.7359 183.9601 182.761 188.4234 192.5574 171.2942 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 3 18 18 24 24 2 2 3 3 24 24 2 2 3 3 18 18 2 2 11 11 2 2 2 8 8 8 12 12 21 21 10 10 12 12 6 6 14 14 23 23 5 5 14 14 23 23 5 6 14 4 4 4 5 5 5 24 27 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 25 25 25 25 25 25 17 17 17 17 19 19 19 19 15 15 15 15 15 15 17 17 17 17 17 17 23 23 23 25 25 25 25 25 25 23 23 25 25 25 25 25 25 8 11 8 11 8 11 6 10 6 10 6 10 23 27 23 27 23 27 20 21 20 21 16 26 27 16 26 27 6 18 6 18 8 20 8 20 4 16 4 16 4 16 10 18 10 18 10 18 22 22 22 11 26 27 11 26 27 13 13 11 16 26 11 16 26 97.2272 -157.5022 -48.1807 57.0899 -131.7144 -26.4438 -108.7741 -7.5345 118.3854 -140.3751 -11.5007 89.7389 125.0448 26.2897 -117.2115 144.0334 16.0948 -82.6603 -35.0254 69.3038 -133.4971 -29.1679 -66.0316 136.4296 29.5739 37.393 -120.1459 132.9985 52.4219 -53.9868 157.5144 51.1057 -76.8074 31.1723 29.4553 137.435 45.6924 -60.2717 -97.4542 156.5818 129.4332 23.4691 8.2321 108.6971 137.0277 -122.5072 -90.1159 10.3491 -44.0099 61.8568 -163.8216 -38.73 118.3446 -134.0047 68.8797 -134.0457 -26.395 -80.1024 20.8691 -128.2108 19.1917 126.5648 -22.6527 124.7498 -127.8772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00093 0.00095 0.00107 0.00113 0.00166 0.00207 0.00248 0.00264 0.00317 0.00351 0.00427 0.00449 0.00472 0.00548 0.00605 0.00635 0.00672 0.00688 0.00767 0.00829 0.00869 0.00891 0.00929 0.00938 0.00971 0.01020 0.01049 0.01084 0.01117 0.01167 0.01238 0.01264 0.01318 0.01375 0.01414 0.01435 0.01516 0.01567 0.01641 0.01685 0.01855 0.01945 0.02053 0.02201 0.02446 0.03545 0.04216 0.04326 0.04395 0.04856 0.05052 0.05217 0.05719 0.06505 0.07715 0.10138 0.34343 0.38820 0.41967 0.42430 0.43128 0.44147 0.44463 0.45228 0.45889 0.46132 0.47515 0.48309 0.48841 0.52493 0.52524 0.52684 0.52859 0.52898 Angle between quadratic step and forces= 60.90 degrees. 1 2 3 0.00133076 0.00000554 0.00000000 0.00000678 0.00000335 0.00000335 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.86610 1.82293 3.47439 3.47622 3.32871 1.82494 1.86104 3.37003 3.48363 1.84725 1.85216 1.84504 3.48246 1.86042 1.83708 3.34213 3.39582 3.65667 1.82302 3.48843 1.85075 3.53437 1.84786 1.82368 1.86402 1.84807 1.84905 3.30278 1.82485 1.87215 1.86432 1.91286 1.73609 2.24155 2.18388 1.44851 1.79700 1.68923 1.81926 1.80584 1.81210 1.78084 1.86273 1.86298 1.74668 2.24768 1.45356 2.21097 1.86036 1.82167 1.69875 1.74353 1.82842 1.73257 1.90886 1.55044 1.83495 1.82656 1.72045 1.71566 2.89585 2.57109 1.81140 1.60609 1.83625 1.64015 1.85785 2.93633 2.91561 2.97415 2.95794 3.05805 2.97909 2.98955 2.99953 3.03783 3.04130 3.05337 3.07905 3.17683 3.20435 3.18922 3.08866 3.04972 3.21071 3.18978 3.28861 3.36076 2.98965 1.69693 -2.74893 -0.84091 0.99641 -2.29885 -0.46153 -1.89847 -0.13150 2.06621 -2.45001 -0.20072 1.56624 2.18244 0.45884 -2.04573 2.51386 0.28091 -1.44269 -0.61131 1.20958 -2.32996 -0.50908 -1.15247 2.38115 0.51616 0.65263 -2.09694 2.32126 0.91493 -0.94225 2.74915 0.89196 -1.34054 0.54406 0.51409 2.39869 0.79748 -1.05194 -1.70090 2.73287 2.25904 0.40961 0.14368 1.89712 2.39159 -2.13815 -1.57282 0.18063 -0.76812 1.07960 -2.85923 -0.67597 2.06550 -2.33882 1.20218 -2.33954 -0.46068 -1.39805 0.36423 -2.23770 0.33496 2.20897 -0.39536 2.17729 -2.23188 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00160 -0.00071 0.00006 0.00002 -0.00004 0.00045 -0.00005 -0.00002 0.00004 -0.00006 -0.00004 -0.00004 -0.00000 -0.00005 0.00053 0.00103 0.00001 0.00008 -0.00001 0.00007 -0.00016 0.00002 0.00002 0.00001 0.00013 0.00027 0.00001 0.00001 -0.00011 0.00137 -0.00038 0.00531 -0.00670 -0.00086 0.00056 -0.00063 0.00005 0.00006 0.00131 0.00038 -0.00016 0.00009 0.00016 0.00112 -0.00040 -0.00101 -0.00089 -0.00008 0.00069 0.00071 0.00004 -0.00027 -0.00310 -0.00094 -0.00011 0.00004 -0.00035 -0.00092 0.00093 -0.00027 0.00063 0.00001 -0.00019 -0.00032 -0.00009 0.00003 -0.00098 -0.00021 0.00053 -0.00020 0.00020 -0.00022 -0.00108 0.00057 0.00107 -0.00009 0.00074 -0.00025 0.00015 0.00060 0.00041 0.00052 -0.00062 -0.00050 -0.00038 -0.00116 0.00032 0.00889 0.00884 -0.00018 -0.00023 0.00069 0.00064 0.00046 0.00099 -0.00771 -0.00718 -0.00028 0.00024 0.00013 0.00049 -0.00417 -0.00381 -0.00125 -0.00089 -0.00002 -0.00044 0.00050 0.00008 -0.00018 -0.00053 -0.00053 0.00028 -0.00007 -0.00007 -0.00098 -0.00111 -0.00026 -0.00039 -0.00054 -0.00397 0.00002 -0.00341 -0.00125 -0.00115 -0.00279 -0.00270 -0.00173 -0.00164 0.00104 0.00090 0.00218 0.00204 0.00096 0.00082 0.00041 0.00017 0.00076 0.00164 0.00219 0.00201 0.00087 0.00142 0.00124 0.00117 0.00010 -0.00028 -0.00057 -0.00088 -0.00041 -0.00070 -0.00101 0.00001 0.00001 0.00160 -0.00071 0.00006 0.00001 -0.00004 0.00045 -0.00005 -0.00002 0.00004 -0.00006 -0.00004 -0.00004 -0.00000 -0.00005 0.00053 0.00103 0.00001 0.00008 -0.00001 0.00007 -0.00016 0.00002 0.00002 0.00001 0.00013 0.00027 0.00001 0.00001 -0.00014 0.00137 -0.00038 0.00530 -0.00669 -0.00086 0.00056 -0.00063 0.00005 0.00006 0.00131 0.00038 -0.00016 0.00009 0.00016 0.00112 -0.00040 -0.00101 -0.00089 -0.00008 0.00069 0.00071 0.00003 -0.00027 -0.00310 -0.00094 -0.00011 0.00004 -0.00035 -0.00092 0.00093 -0.00027 0.00063 0.00001 -0.00019 -0.00032 -0.00009 0.00003 -0.00098 -0.00021 0.00054 -0.00020 0.00020 -0.00022 -0.00108 0.00057 0.00107 -0.00009 0.00074 -0.00025 0.00015 0.00060 0.00041 0.00052 -0.00062 -0.00050 -0.00038 -0.00116 0.00032 0.00888 0.00883 -0.00018 -0.00023 0.00069 0.00064 0.00046 0.00099 -0.00772 -0.00720 -0.00028 0.00025 0.00012 0.00048 -0.00417 -0.00381 -0.00125 -0.00088 -0.00002 -0.00044 0.00050 0.00008 -0.00018 -0.00053 -0.00053 0.00028 -0.00007 -0.00007 -0.00098 -0.00111 -0.00027 -0.00039 -0.00054 -0.00397 0.00002 -0.00341 -0.00125 -0.00115 -0.00279 -0.00270 -0.00173 -0.00164 0.00104 0.00090 0.00218 0.00204 0.00096 0.00082 0.00041 0.00017 0.00076 0.00164 0.00219 0.00201 0.00087 0.00142 0.00124 0.00117 0.00010 -0.00028 -0.00057 -0.00088 -0.00041 -0.00070 -0.00101 1.86610 1.82294 3.47599 3.47551 3.32877 1.82496 1.86101 3.37048 3.48358 1.84723 1.85220 1.84499 3.48241 1.86038 1.83708 3.34208 3.39635 3.65770 1.82303 3.48851 1.85074 3.53444 1.84770 1.82370 1.86404 1.84808 1.84918 3.30306 1.82486 1.87215 1.86417 1.91422 1.73570 2.24685 2.17719 1.44765 1.79756 1.68859 1.81931 1.80590 1.81341 1.78122 1.86256 1.86307 1.74683 2.24879 1.45316 2.20996 1.85947 1.82159 1.69944 1.74424 1.82846 1.73230 1.90576 1.54950 1.83483 1.82660 1.72010 1.71473 2.89678 2.57081 1.81203 1.60610 1.83606 1.63983 1.85776 2.93637 2.91462 2.97394 2.95848 3.05785 2.97928 2.98932 2.99845 3.03839 3.04238 3.05329 3.07979 3.17658 3.20450 3.18982 3.08907 3.05023 3.21009 3.18928 3.28823 3.35960 2.98997 1.70582 -2.74010 -0.84109 0.99618 -2.29816 -0.46089 -1.89800 -0.13051 2.05849 -2.45720 -0.20101 1.56648 2.18256 0.45933 -2.04990 2.51005 0.27966 -1.44358 -0.61133 1.20914 -2.32946 -0.50899 -1.15265 2.38061 0.51563 0.65291 -2.09702 2.32119 0.91395 -0.94336 2.74888 0.89157 -1.34109 0.54009 0.51411 2.39529 0.79624 -1.05309 -1.70369 2.73017 2.25731 0.40798 0.14472 1.89803 2.39376 -2.13611 -1.57186 0.18144 -0.76771 1.07978 -2.85846 -0.67433 2.06770 -2.33681 1.20305 -2.33812 -0.45944 -1.39689 0.36433 -2.23798 0.33439 2.20809 -0.39577 2.17659 -2.23289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.010159 0.001331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.349268e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 613.3801359747 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) -0.0273278617 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987495 0.000000 0.964654 1.567456 0.000000 5.776628 5.690227 6.734202 0.000000 4.723070 4.988749 5.596380 2.257523 0.000000 3.170356 3.659010 3.936376 3.660213 2.326628 0.000000 2.734443 1.761479 3.254589 5.600750 5.543056 4.702879 0.000000 3.113454 2.199514 3.633556 5.562889 5.749286 4.744022 0.980122 0.000000 4.049940 3.734244 4.922635 2.960570 3.706276 3.091658 3.526379 3.100965 0.000000 3.454789 3.362510 4.316432 3.154962 3.291600 2.188277 3.636474 3.314660 0.984493 0.000000 2.942131 2.112461 3.658820 4.763514 4.798582 4.317310 0.976355 1.544204 3.066396 3.257456 0.000000 3.867560 3.461631 4.788459 2.719736 3.426544 3.221759 3.067190 2.866945 0.972142 1.536250 2.398377 0.000000 4.303590 4.751231 5.092164 3.174730 0.984821 1.843457 5.608257 5.854172 4.070527 3.443521 4.979659 3.874806 0.000000 5.112153 5.637321 5.832779 3.699836 1.564555 2.560629 6.560224 6.813572 4.934510 4.298238 5.933358 4.785804 0.964701 0.000000 5.535491 5.486757 6.485529 0.965718 1.783343 3.606244 5.467547 5.599526 3.394162 3.477238 4.576056 2.927544 2.751614 3.277073 0.000000 4.905964 4.738410 5.859669 1.536676 2.141318 3.536038 4.571948 4.762459 2.965944 3.137388 3.651609 2.278983 2.964386 3.682945 0.979374 0.000000 2.809264 3.244106 3.522260 4.131158 3.194809 0.977522 4.311492 4.208108 2.778451 1.796991 4.094695 3.100459 2.810860 3.532213 4.216360 4.022703 0.000000 1.838568 2.360822 2.552590 4.654024 3.612391 1.548812 3.657625 3.680311 3.065051 2.179772 3.564908 3.200135 3.171327 3.955047 4.603794 4.228472 0.977848 0.000000 4.256569 3.571472 4.772873 5.621086 6.221861 5.045891 2.811457 1.842836 2.744917 3.133145 3.105798 3.044044 6.396536 7.315832 5.961734 5.303299 4.335958 4.139302 0.000000 4.180918 3.631744 4.565455 6.149016 6.542476 5.052644 3.271773 2.346708 3.191189 3.335183 3.707362 3.646641 6.593345 7.479481 6.505639 5.905564 4.219524 4.010372 0.965051 0.000000 4.035165 3.463331 4.702959 4.676579 5.328379 4.262411 2.898383 2.072443 1.768580 2.220196 2.908647 2.188585 5.551787 6.456155 5.058732 4.467309 3.623949 3.580568 0.986399 1.549640 0.000000 2.799682 3.065090 3.495088 4.557210 3.076913 3.106201 3.890334 4.546487 4.433376 3.983892 3.361399 3.829590 2.804682 3.517270 3.900998 3.359585 3.572429 3.099209 5.831833 6.123035 5.288151 0.000000 3.173604 3.570461 3.921218 4.027733 2.239147 2.451517 4.474935 4.984858 4.247609 3.698144 3.895925 3.761951 1.845998 2.542808 3.391274 3.068749 3.126769 2.896356 6.021602 6.272928 5.355691 0.977955 0.000000 1.839536 2.226391 2.521219 4.957113 3.559596 2.890733 3.374478 3.997147 4.234331 3.694402 3.060233 3.754793 3.169873 3.938304 4.448407 3.861168 3.116925 2.437030 5.291149 5.470253 4.836520 0.978473 1.548535 0.000000 3.824569 3.388161 4.716987 3.243880 3.381816 3.855735 2.900479 3.305765 2.928007 3.150746 1.935026 1.976445 3.830705 4.717936 2.840729 1.870310 4.052286 3.836598 4.358883 5.020274 3.769483 2.729120 2.999431 2.997311 0.000000 4.551720 4.043971 5.382197 3.752685 4.041083 4.778199 3.305372 3.803166 3.753396 4.081177 2.359529 2.781495 4.552501 5.376187 3.265317 2.319101 5.011428 4.761232 4.958358 5.699030 4.465449 3.227615 3.616397 3.618866 0.965670 0.000000 3.293546 3.053644 4.161259 3.591616 3.060006 3.453846 3.048387 3.615566 3.388861 3.323727 2.204788 2.547702 3.303533 4.172925 3.026462 2.176319 3.762349 3.436295 4.835680 5.363098 4.259565 1.747759 2.126200 2.122687 0.990698 1.567078 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:-.9929,2.2832,-.3384;-1.5855,1.7401,.2352;-1.4441,3.1221,-.4907;2.085,-2.5976,-.0662;2.8257,-.4951,-.4231;1.2258,.5269,-1.7681;-2.3356,.557,1.3031;-2.7987,-.0401,.6789;-.6506,-1.727,-.7897;-.3104,-.9619,-1.3075;-1.5182,.0756,1.5343;-.4008,-1.5107,.1246;2.8305,.3811,-.8725;3.7246,.5161,-1.2087;2.4633,-1.9502,.5423;1.6911,-1.5904,1.0254;.3075,.5262,-2.1031;-.1552,1.1973,-1.563;-3.3474,-1.2536,-.5949;-3.6397,-.7799,-1.3832;-2.4009,-1.4744,-.7632;1.36,1.7523,1.083;1.9651,1.4013,.3996;.5867,2.0829,.5828;.2603,-.6476,1.7752;.3113,-.8218,2.7236;.6784,.2387,1.6299; 0.9189748 0.5987542 0.5384734 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.51D-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 -688.328613996307 -688.328613996 1 6.859511040907e+02 -2.853210594980e+03 8.655686841601e+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. 8222 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952182. 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= 3.94D+01 1.25D+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= 1.21D+00 1.37D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.27D-02 1.23D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.43D-05 8.73D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.91D-08 2.15D-05. 45 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.66D-11 8.28D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.48D-14 2.73D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 4.32D-17 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 455 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.455 -0.562 99.639 -0.773 -1.619 96.191 95.234 -1.071 92.064 -0.540 -1.628 89.867 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4413.600S Sat Oct 1 05:24:47 2022 -19.13353 -19.12962 -19.12839 -19.12769 -19.12078 -19.11706 -19.11638 -19.11600 -19.11407 -1.03081 -1.02116 -1.01872 -1.01454 -1.01003 -1.00640 -1.00065 -0.99364 -0.99272 -0.54676 -0.54416 -0.53720 -0.53253 -0.52945 -0.52523 -0.52389 -0.52207 -0.51910 -0.44478 -0.43191 -0.41672 -0.40534 -0.39873 -0.39385 -0.39113 -0.38620 -0.36902 -0.33195 -0.33102 -0.32749 -0.32634 -0.32338 -0.32025 -0.31760 -0.31532 -0.31415 0.00379 0.03744 0.04658 0.05345 0.07243 0.08359 0.09398 0.10103 0.10654 0.11534 0.12884 0.13444 0.14028 0.14781 0.15481 0.15759 0.15921 0.17275 0.17461 0.18697 0.18777 0.19352 0.20208 0.20428 0.21021 0.21311 0.21804 0.23028 0.23659 0.24098 0.24971 0.25274 0.26007 0.26266 0.26368 0.26674 0.27102 0.27612 0.28057 0.28381 0.28848 0.29158 0.31544 0.31867 0.32839 0.33727 0.37262 0.40970 0.43016 0.44847 0.45042 0.46505 0.49829 0.51232 0.51467 0.53029 0.53249 0.54104 0.54750 0.55135 0.56480 0.57439 0.58273 0.60079 0.61037 0.63002 0.63737 0.64706 0.65111 0.67196 0.69026 0.70899 0.91142 0.92166 0.94696 0.96165 0.96900 0.98602 0.98804 1.00014 1.00921 1.02088 1.03244 1.03996 1.04507 1.04916 1.06018 1.06492 1.07388 1.07776 1.08269 1.08967 1.10239 1.10316 1.12151 1.12919 1.14781 1.15114 1.17265 1.22535 1.25461 1.26868 1.28337 1.28992 1.29209 1.29882 1.30740 1.32912 1.33421 1.34249 1.34889 1.36326 1.37739 1.40181 1.41406 1.41768 1.45284 1.45839 1.46392 1.48790 1.48929 1.50796 1.51942 1.53331 1.55730 1.56527 1.58831 1.60212 1.61870 1.62476 1.65320 1.66614 1.68296 1.69396 1.71877 1.72459 1.73996 1.75493 1.77221 1.78204 1.79204 1.80412 1.83373 1.84994 2.00763 2.03086 2.03491 2.05881 2.06753 2.14681 2.14969 2.23290 2.28775 2.32195 2.33526 2.35892 2.37459 2.39003 2.40377 2.45496 2.45872 2.46950 2.52175 2.54359 2.58663 2.62068 2.64645 2.68102 2.70078 2.71333 2.71701 2.72557 2.73892 2.76087 2.77065 2.77659 2.81213 2.83284 2.85853 2.90332 3.06721 3.07103 3.08050 3.08981 3.09126 3.09896 3.10872 3.11600 3.12723 3.12928 3.14268 3.14826 3.15177 3.17166 3.18048 3.18360 3.19799 3.21446 3.30618 3.31079 3.31812 3.31982 3.32334 3.33119 3.34881 3.37419 3.39565 3.69176 3.70595 3.71211 3.71779 3.72457 3.73563 3.74956 3.76980 3.78849 3.90128 3.91516 3.91782 3.91917 3.93411 3.94045 3.94657 3.94897 3.97354 5.00304 5.00692 5.01284 5.02210 5.02854 5.03582 5.07191 5.08646 5.12357 5.34549 5.37420 5.40811 5.41618 5.44159 5.44853 5.47523 5.51595 5.52833 5.64840 5.65443 5.66330 5.66990 5.67543 5.69621 5.73424 5.77494 5.79494 49.87439 49.89580 49.91211 49.91936 49.92480 49.93459 49.94185 49.95027 49.98577 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 -0.767854 0.399432 0.357952 0.311587 0.418677 0.375273 -0.745060 0.394501 -0.731609 0.389165 0.357963 0.334614 -0.782217 0.360552 -0.688609 0.376956 -0.736551 0.371825 -0.740400 0.314933 0.411967 -0.730081 0.372189 0.373283 -0.734933 0.335527 0.400916 -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 -0.010470 0.007404 -0.007830 -0.002988 -0.000065 0.010547 -0.013500 0.015392 0.001511 -0.00000 1.15439888e+00 6.86469988e-01 6.51179220e-02 1.02455384e+02 -5.61791271e-01 9.96390747e+01 -7.72834335e-01 -1.61867290e+00 9.61908620e+01 -0.0011 -0.0009 0.0004 7.1045 10.1391 11.7437 44.0295 45.8156 58.7783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.7870 45.7563 58.7576 64.8223 74.1927 80.4870 90.8339 100.9829 118.1456 170.4929 171.3497 178.2760 186.5307 191.4292 200.0662 204.1008 214.6943 227.2454 236.1101 240.0842 245.3952 250.5511 252.2305 258.7187 299.2320 317.7353 407.1393 419.9998 435.3218 450.3681 479.0889 500.6412 510.6305 527.9405 544.1734 593.5043 623.5752 638.0070 670.3681 682.3520 694.6565 715.3086 732.6437 767.3325 791.2661 824.8232 855.3598 929.3496 1595.8590 1604.3969 1610.1107 1624.3158 1625.4577 1630.0480 1646.1261 1652.5601 1655.4552 3266.7751 3325.0106 3343.4271 3382.8212 3412.2850 3496.4987 3516.1929 3520.4357 3545.7114 3547.1582 3581.5113 3594.6486 3687.5496 3822.5015 3825.2607 3829.0700 3836.8871 3838.0147 5.2503 6.1168 6.5551 5.6339 6.7457 6.3823 6.4735 7.2328 6.0986 3.3684 3.1710 4.2771 6.9498 6.5367 5.4501 6.2693 6.3826 4.5248 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.271,-1.0515,-.3123;2.3738,-.0974,-.0797;3.1563,-1.3936,-.4853;-3.2798,.4295,.2909;-2.3393,-1.6063,.5504;-.7124,-1.7748,-1.1043;2.2006,1.5725,.4535;1.9997,2.0494,-.3789;-.8915,1.3094,-1.2213;-.6549,.3838,-1.4588;1.3314,1.4662,.8852;-.7736,1.3328,-.2566;-1.7835,-2.3704,.2728;-2.349,-3.1513,.3041;-2.9872,-.0336,1.0862;-2.1305,.3848,1.3099;-.1333,-1.3124,-1.7417;.7421,-1.2826,-1.3069;1.3219,2.7675,-1.9349;1.744,2.3448,-2.6929;.4913,2.257,-1.7849;.4901,-1.6691,1.7578;-.2754,-2.0596,1.2911;1.182,-1.5847,1.071;-.3674,.9188,1.6328;-.3869,1.3477,2.4979;-.0427,-.0047,1.7849; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.271,-1.0515,-.3123;2.3738,-.0974,-.0797;3.1563,-1.3936,-.4853;-3.2798,.4295,.2909;-2.3393,-1.6063,.5504;-.7124,-1.7748,-1.1043;2.2006,1.5725,.4535;1.9997,2.0494,-.3789;-.8915,1.3094,-1.2213;-.6549,.3838,-1.4588;1.3314,1.4662,.8852;-.7736,1.3328,-.2566;-1.7835,-2.3704,.2728;-2.349,-3.1513,.3041;-2.9872,-.0336,1.0862;-2.1305,.3848,1.3099;-.1333,-1.3124,-1.7417;.7421,-1.2826,-1.3069;1.3219,2.7675,-1.9349;1.744,2.3448,-2.6929;.4913,2.257,-1.7849;.4901,-1.669,1.7578;-.2754,-2.0596,1.2911;1.182,-1.5847,1.071;-.3674,.9188,1.6328;-.3869,1.3477,2.4979;-.0427,-.0047,1.7849; 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 CONF32 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 45 613.3801359747 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) -0.0273278617 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987495 0.000000 0.964654 1.567456 0.000000 5.776628 5.690227 6.734202 0.000000 4.723070 4.988749 5.596380 2.257523 0.000000 3.170356 3.659010 3.936376 3.660213 2.326628 0.000000 2.734443 1.761479 3.254589 5.600750 5.543056 4.702879 0.000000 3.113454 2.199514 3.633556 5.562889 5.749286 4.744022 0.980122 0.000000 4.049940 3.734244 4.922635 2.960570 3.706276 3.091658 3.526379 3.100965 0.000000 3.454789 3.362510 4.316432 3.154962 3.291600 2.188277 3.636474 3.314660 0.984493 0.000000 2.942131 2.112461 3.658820 4.763514 4.798582 4.317310 0.976355 1.544204 3.066396 3.257456 0.000000 3.867560 3.461631 4.788459 2.719736 3.426544 3.221759 3.067190 2.866945 0.972142 1.536250 2.398377 0.000000 4.303590 4.751231 5.092164 3.174730 0.984821 1.843457 5.608257 5.854172 4.070527 3.443521 4.979659 3.874806 0.000000 5.112153 5.637321 5.832779 3.699836 1.564555 2.560629 6.560224 6.813572 4.934510 4.298238 5.933358 4.785804 0.964701 0.000000 5.535491 5.486757 6.485529 0.965718 1.783343 3.606244 5.467547 5.599526 3.394162 3.477238 4.576056 2.927544 2.751614 3.277073 0.000000 4.905964 4.738410 5.859669 1.536676 2.141318 3.536038 4.571948 4.762459 2.965944 3.137388 3.651609 2.278983 2.964386 3.682945 0.979374 0.000000 2.809264 3.244106 3.522260 4.131158 3.194809 0.977522 4.311492 4.208108 2.778451 1.796991 4.094695 3.100459 2.810860 3.532213 4.216360 4.022703 0.000000 1.838568 2.360822 2.552590 4.654024 3.612391 1.548812 3.657625 3.680311 3.065051 2.179772 3.564908 3.200135 3.171327 3.955047 4.603794 4.228472 0.977848 0.000000 4.256569 3.571472 4.772873 5.621086 6.221861 5.045891 2.811457 1.842836 2.744917 3.133145 3.105798 3.044044 6.396536 7.315832 5.961734 5.303299 4.335958 4.139302 0.000000 4.180918 3.631744 4.565455 6.149016 6.542476 5.052644 3.271773 2.346708 3.191189 3.335183 3.707362 3.646641 6.593345 7.479481 6.505639 5.905564 4.219524 4.010372 0.965051 0.000000 4.035165 3.463331 4.702959 4.676579 5.328379 4.262411 2.898383 2.072443 1.768580 2.220196 2.908647 2.188585 5.551787 6.456155 5.058732 4.467309 3.623949 3.580568 0.986399 1.549640 0.000000 2.799682 3.065090 3.495088 4.557210 3.076913 3.106201 3.890334 4.546487 4.433376 3.983892 3.361399 3.829590 2.804682 3.517270 3.900998 3.359585 3.572429 3.099209 5.831833 6.123035 5.288151 0.000000 3.173604 3.570461 3.921218 4.027733 2.239147 2.451517 4.474935 4.984858 4.247609 3.698144 3.895925 3.761951 1.845998 2.542808 3.391274 3.068749 3.126769 2.896356 6.021602 6.272928 5.355691 0.977955 0.000000 1.839536 2.226391 2.521219 4.957113 3.559596 2.890733 3.374478 3.997147 4.234331 3.694402 3.060233 3.754793 3.169873 3.938304 4.448407 3.861168 3.116925 2.437030 5.291149 5.470253 4.836520 0.978473 1.548535 0.000000 3.824569 3.388161 4.716987 3.243880 3.381816 3.855735 2.900479 3.305765 2.928007 3.150746 1.935026 1.976445 3.830705 4.717936 2.840729 1.870310 4.052286 3.836598 4.358883 5.020274 3.769483 2.729120 2.999431 2.997311 0.000000 4.551720 4.043971 5.382197 3.752685 4.041083 4.778199 3.305372 3.803166 3.753396 4.081177 2.359529 2.781495 4.552501 5.376187 3.265317 2.319101 5.011428 4.761232 4.958358 5.699030 4.465449 3.227615 3.616397 3.618866 0.965670 0.000000 3.293546 3.053644 4.161259 3.591616 3.060006 3.453846 3.048387 3.615566 3.388861 3.323727 2.204788 2.547702 3.303533 4.172925 3.026462 2.176319 3.762349 3.436295 4.835680 5.363098 4.259565 1.747759 2.126200 2.122687 0.990698 1.567078 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:-.9929,2.2832,-.3384;-1.5855,1.7401,.2352;-1.4441,3.1221,-.4907;2.085,-2.5976,-.0662;2.8257,-.4951,-.4231;1.2258,.5269,-1.7681;-2.3356,.557,1.3031;-2.7987,-.0401,.6789;-.6506,-1.727,-.7897;-.3104,-.9619,-1.3075;-1.5182,.0756,1.5343;-.4008,-1.5107,.1246;2.8305,.3811,-.8725;3.7246,.5161,-1.2087;2.4633,-1.9502,.5423;1.6911,-1.5904,1.0254;.3075,.5262,-2.1031;-.1552,1.1973,-1.563;-3.3474,-1.2536,-.5949;-3.6397,-.7799,-1.3832;-2.4009,-1.4744,-.7632;1.36,1.7523,1.083;1.9651,1.4013,.3996;.5867,2.0829,.5828;.2603,-.6476,1.7752;.3113,-.8218,2.7236;.6784,.2387,1.6299; 0.9189748 0.5987542 0.5384734 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.51D-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 -688.328613996318 -688.328613996 1 6.859511002988e+02 -2.853210593737e+03 8.655686867085e+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. PT66.800S Sat Oct 1 05:24:56 2022 -19.13353 -19.12962 -19.12839 -19.12769 -19.12078 -19.11706 -19.11638 -19.11600 -19.11407 -1.03081 -1.02116 -1.01872 -1.01454 -1.01003 -1.00640 -1.00065 -0.99364 -0.99272 -0.54676 -0.54416 -0.53720 -0.53253 -0.52945 -0.52523 -0.52389 -0.52207 -0.51910 -0.44478 -0.43191 -0.41672 -0.40534 -0.39873 -0.39385 -0.39113 -0.38620 -0.36902 -0.33195 -0.33102 -0.32749 -0.32634 -0.32338 -0.32025 -0.31760 -0.31532 -0.31415 0.00379 0.03744 0.04658 0.05345 0.07243 0.08359 0.09398 0.10103 0.10654 0.11534 0.12884 0.13444 0.14028 0.14781 0.15481 0.15759 0.15921 0.17275 0.17461 0.18697 0.18777 0.19352 0.20208 0.20428 0.21021 0.21311 0.21804 0.23028 0.23659 0.24098 0.24971 0.25274 0.26007 0.26266 0.26368 0.26674 0.27102 0.27612 0.28057 0.28381 0.28848 0.29158 0.31544 0.31867 0.32839 0.33727 0.37262 0.40970 0.43016 0.44847 0.45042 0.46505 0.49829 0.51232 0.51467 0.53029 0.53249 0.54104 0.54750 0.55135 0.56480 0.57439 0.58273 0.60079 0.61037 0.63002 0.63737 0.64706 0.65111 0.67196 0.69026 0.70899 0.91142 0.92166 0.94696 0.96165 0.96900 0.98602 0.98804 1.00014 1.00921 1.02088 1.03244 1.03996 1.04507 1.04916 1.06018 1.06492 1.07388 1.07776 1.08269 1.08967 1.10239 1.10316 1.12151 1.12919 1.14781 1.15114 1.17265 1.22535 1.25461 1.26868 1.28337 1.28992 1.29209 1.29882 1.30740 1.32912 1.33421 1.34249 1.34889 1.36326 1.37739 1.40181 1.41406 1.41768 1.45284 1.45839 1.46392 1.48790 1.48929 1.50796 1.51942 1.53331 1.55730 1.56527 1.58831 1.60212 1.61870 1.62476 1.65320 1.66614 1.68296 1.69396 1.71877 1.72459 1.73996 1.75493 1.77221 1.78204 1.79204 1.80412 1.83373 1.84994 2.00763 2.03086 2.03491 2.05881 2.06753 2.14681 2.14969 2.23290 2.28775 2.32195 2.33526 2.35892 2.37459 2.39003 2.40377 2.45496 2.45872 2.46950 2.52175 2.54359 2.58663 2.62068 2.64645 2.68102 2.70078 2.71333 2.71701 2.72557 2.73892 2.76087 2.77065 2.77659 2.81213 2.83284 2.85853 2.90332 3.06721 3.07103 3.08050 3.08981 3.09126 3.09896 3.10872 3.11600 3.12723 3.12928 3.14268 3.14826 3.15177 3.17166 3.18048 3.18360 3.19799 3.21446 3.30618 3.31079 3.31812 3.31982 3.32334 3.33119 3.34881 3.37419 3.39565 3.69176 3.70595 3.71211 3.71779 3.72457 3.73563 3.74956 3.76980 3.78848 3.90128 3.91516 3.91782 3.91917 3.93411 3.94045 3.94657 3.94897 3.97354 5.00304 5.00692 5.01284 5.02210 5.02854 5.03582 5.07191 5.08646 5.12357 5.34549 5.37420 5.40811 5.41618 5.44159 5.44853 5.47523 5.51595 5.52833 5.64840 5.65443 5.66330 5.66990 5.67543 5.69621 5.73424 5.77494 5.79494 49.87439 49.89580 49.91211 49.91936 49.92480 49.93459 49.94185 49.95027 49.98577 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 -0.767854 0.399432 0.357952 0.311587 0.418677 0.375273 -0.745060 0.394501 -0.731609 0.389165 0.357963 0.334614 -0.782217 0.360552 -0.688609 0.376956 -0.736551 0.371825 -0.740400 0.314933 0.411967 -0.730081 0.372189 0.373283 -0.734933 0.335527 0.400917 -0.00000 2.9342 1.7448 0.1655 3.4178 -64.2232 -63.3350 -64.9697 -10.0846 0.9850 -7.8411 -0.0472 0.8410 -0.7938 -10.0846 0.9850 -7.8411 67.1668 33.3302 39.8100 -6.9816 39.1670 -67.1035 1.2655 -18.5163 -12.0355 7.4960 -1412.7096 -705.4903 -574.6238 -31.0049 -11.9259 -125.2046 -48.3600 38.4100 -27.9061 -439.0954 -322.4194 -250.2208 -15.0022 -34.8033 5.2829 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.328614 RMSD=9.376e-10 Dipole=-0.2911535,-1.17828,0.5787956 Quadrupole=6.2446641,-3.7634451,-2.481219,-1.6291185,-5.5167465,5.3254104 PG=C01 [X(H18O9)] 0 2.2710480276 -1.0515399974 -0.3123389952 0 2.3738306094 -0.097355766 -0.0797129375 0 3.1562885294 -1.3935627564 -0.4853308063 0 -3.279823496 0.4294680554 0.2908756381 0 -2.3392980019 -1.606329673 0.5503931 0 -0.7123795839 -1.7748307641 -1.1042795508 0 2.2006305178 1.5725274351 0.4534857132 0 1.9996737563 2.0493502437 -0.3789174009 0 -0.8915043071 1.3094151235 -1.2212755164 0 -0.6548819403 0.3837711882 -1.4588031421 0 1.3313621268 1.4662221923 0.8851582045 0 -0.7735873106 1.3328069812 -0.2565945478 0 -1.7834546561 -2.370436769 0.2728141991 0 -2.3490139278 -3.1513426968 0.3040746539 0 -2.9872398206 -0.0336279436 1.0862047948 0 -2.130496172 0.3848459281 1.3099091591 0 -0.1332680754 -1.3124139098 -1.741734827 0 0.7420853079 -1.2826084512 -1.3069305408 0 1.3219475465 2.7674852309 -1.9348785065 0 1.7440212335 2.3448408074 -2.6928680069 0 0.491323154 2.2570437834 -1.784890993 0 0.490144399 -1.6690503644 1.7577529082 0 -0.2754106649 -2.0596424132 1.2911066783 0 1.1819615486 -1.5847093344 1.0709592866 0 -0.3673652618 0.9188387428 1.6328365998 0 -0.3869301204 1.3476515083 2.497854329 0 -0.0426693854 -0.0047085025 1.7848741554 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.271,-1.0515,-.3123;2.3738,-.0974,-.0797;3.1563,-1.3936,-.4853;-3.2798,.4295,.2909;-2.3393,-1.6063,.5504;-.7124,-1.7748,-1.1043;2.2006,1.5725,.4535;1.9997,2.0494,-.3789;-.8915,1.3094,-1.2213;-.6549,.3838,-1.4588;1.3314,1.4662,.8852;-.7736,1.3328,-.2566;-1.7835,-2.3704,.2728;-2.349,-3.1513,.3041;-2.9872,-.0336,1.0862;-2.1305,.3848,1.3099;-.1333,-1.3124,-1.7417;.7421,-1.2826,-1.3069;1.3219,2.7675,-1.9349;1.744,2.3448,-2.6929;.4913,2.257,-1.7849;.4901,-1.669,1.7578;-.2754,-2.0596,1.2911;1.182,-1.5847,1.071;-.3674,.9188,1.6328;-.3869,1.3477,2.4979;-.0427,-.0047,1.7849; 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 CONF32 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 45 613.3801359747 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) -0.0273278617 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987495 0.000000 0.964654 1.567456 0.000000 5.776628 5.690227 6.734202 0.000000 4.723070 4.988749 5.596380 2.257523 0.000000 3.170356 3.659010 3.936376 3.660213 2.326628 0.000000 2.734443 1.761479 3.254589 5.600750 5.543056 4.702879 0.000000 3.113454 2.199514 3.633556 5.562889 5.749286 4.744022 0.980122 0.000000 4.049940 3.734244 4.922635 2.960570 3.706276 3.091658 3.526379 3.100965 0.000000 3.454789 3.362510 4.316432 3.154962 3.291600 2.188277 3.636474 3.314660 0.984493 0.000000 2.942131 2.112461 3.658820 4.763514 4.798582 4.317310 0.976355 1.544204 3.066396 3.257456 0.000000 3.867560 3.461631 4.788459 2.719736 3.426544 3.221759 3.067190 2.866945 0.972142 1.536250 2.398377 0.000000 4.303590 4.751231 5.092164 3.174730 0.984821 1.843457 5.608257 5.854172 4.070527 3.443521 4.979659 3.874806 0.000000 5.112153 5.637321 5.832779 3.699836 1.564555 2.560629 6.560224 6.813572 4.934510 4.298238 5.933358 4.785804 0.964701 0.000000 5.535491 5.486757 6.485529 0.965718 1.783343 3.606244 5.467547 5.599526 3.394162 3.477238 4.576056 2.927544 2.751614 3.277073 0.000000 4.905964 4.738410 5.859669 1.536676 2.141318 3.536038 4.571948 4.762459 2.965944 3.137388 3.651609 2.278983 2.964386 3.682945 0.979374 0.000000 2.809264 3.244106 3.522260 4.131158 3.194809 0.977522 4.311492 4.208108 2.778451 1.796991 4.094695 3.100459 2.810860 3.532213 4.216360 4.022703 0.000000 1.838568 2.360822 2.552590 4.654024 3.612391 1.548812 3.657625 3.680311 3.065051 2.179772 3.564908 3.200135 3.171327 3.955047 4.603794 4.228472 0.977848 0.000000 4.256569 3.571472 4.772873 5.621086 6.221861 5.045891 2.811457 1.842836 2.744917 3.133145 3.105798 3.044044 6.396536 7.315832 5.961734 5.303299 4.335958 4.139302 0.000000 4.180918 3.631744 4.565455 6.149016 6.542476 5.052644 3.271773 2.346708 3.191189 3.335183 3.707362 3.646641 6.593345 7.479481 6.505639 5.905564 4.219524 4.010372 0.965051 0.000000 4.035165 3.463331 4.702959 4.676579 5.328379 4.262411 2.898383 2.072443 1.768580 2.220196 2.908647 2.188585 5.551787 6.456155 5.058732 4.467309 3.623949 3.580568 0.986399 1.549640 0.000000 2.799682 3.065090 3.495088 4.557210 3.076913 3.106201 3.890334 4.546487 4.433376 3.983892 3.361399 3.829590 2.804682 3.517270 3.900998 3.359585 3.572429 3.099209 5.831833 6.123035 5.288151 0.000000 3.173604 3.570461 3.921218 4.027733 2.239147 2.451517 4.474935 4.984858 4.247609 3.698144 3.895925 3.761951 1.845998 2.542808 3.391274 3.068749 3.126769 2.896356 6.021602 6.272928 5.355691 0.977955 0.000000 1.839536 2.226391 2.521219 4.957113 3.559596 2.890733 3.374478 3.997147 4.234331 3.694402 3.060233 3.754793 3.169873 3.938304 4.448407 3.861168 3.116925 2.437030 5.291149 5.470253 4.836520 0.978473 1.548535 0.000000 3.824569 3.388161 4.716987 3.243880 3.381816 3.855735 2.900479 3.305765 2.928007 3.150746 1.935026 1.976445 3.830705 4.717936 2.840729 1.870310 4.052286 3.836598 4.358883 5.020274 3.769483 2.729120 2.999431 2.997311 0.000000 4.551720 4.043971 5.382197 3.752685 4.041083 4.778199 3.305372 3.803166 3.753396 4.081177 2.359529 2.781495 4.552501 5.376187 3.265317 2.319101 5.011428 4.761232 4.958358 5.699030 4.465449 3.227615 3.616397 3.618866 0.965670 0.000000 3.293546 3.053644 4.161259 3.591616 3.060006 3.453846 3.048387 3.615566 3.388861 3.323727 2.204788 2.547702 3.303533 4.172925 3.026462 2.176319 3.762349 3.436295 4.835680 5.363098 4.259565 1.747759 2.126200 2.122687 0.990698 1.567078 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:-.9929,2.2832,-.3384;-1.5855,1.7401,.2352;-1.4441,3.1221,-.4907;2.085,-2.5976,-.0662;2.8257,-.4951,-.4231;1.2258,.5269,-1.7681;-2.3356,.557,1.3031;-2.7987,-.0401,.6789;-.6506,-1.727,-.7897;-.3104,-.9619,-1.3075;-1.5182,.0756,1.5343;-.4008,-1.5107,.1246;2.8305,.3811,-.8725;3.7246,.5161,-1.2087;2.4633,-1.9502,.5423;1.6911,-1.5904,1.0254;.3075,.5262,-2.1031;-.1552,1.1973,-1.563;-3.3474,-1.2536,-.5949;-3.6397,-.7799,-1.3832;-2.4009,-1.4744,-.7632;1.36,1.7523,1.083;1.9651,1.4013,.3996;.5867,2.0829,.5828;.2603,-.6476,1.7752;.3113,-.8218,2.7236;.6784,.2387,1.6299; 0.9189748 0.5987542 0.5384734 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.51D-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 -688.328613996318 -688.328613996 1 6.859511002988e+02 -2.853210593737e+03 8.655686867085e+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 7.7744 159.48 0.0532 0.000 43 46 -0.13348 44 46 0.12892 45 46 0.66157 -688.042910442 2 Singlet-A 7.8181 158.59 0.0218 0.000 44 46 0.67251 45 46 -0.15181 3 Singlet-A 7.8917 157.11 0.0470 0.000 43 46 0.66152 43 47 0.13849 45 46 0.10165 4 Singlet-A 7.9559 155.84 0.0637 0.000 42 46 0.68275 5 Singlet-A 8.0449 154.12 0.1433 0.000 41 46 0.65239 41 47 0.13118 6 Singlet-A 8.0701 153.63 0.0215 0.000 39 46 -0.11904 40 46 0.65956 7 Singlet-A 8.1052 152.97 0.0277 0.000 39 46 0.66026 40 46 0.12467 40 48 0.10431 8 Singlet-A 8.1897 151.39 0.1094 0.000 37 46 0.65584 38 46 0.17059 9 Singlet-A 8.2271 150.70 0.1401 0.000 37 46 -0.16940 38 46 0.64477 40 47 0.13324 10 Singlet-A 8.7653 141.45 0.0183 0.000 41 46 -0.15082 41 47 0.14056 43 46 -0.10650 43 47 0.21283 44 47 0.13219 45 47 0.53992 45 49 0.14539 11 Singlet-A 8.8329 140.37 0.0037 0.000 44 47 0.62833 45 47 -0.26577 12 Singlet-A 8.9069 139.20 0.0244 0.000 43 47 0.59170 44 47 -0.21506 45 47 -0.24146 13 Singlet-A 8.9981 137.79 0.0204 0.000 41 46 -0.11158 41 47 0.54080 41 49 0.11402 43 47 -0.19514 43 48 -0.12041 44 47 -0.11453 44 48 -0.14923 45 47 -0.16941 14 Singlet-A 9.0108 137.60 0.0033 0.000 42 47 0.68215 15 Singlet-A 9.0268 137.35 0.0235 0.000 38 46 -0.15261 38 48 0.13290 40 47 0.37806 44 48 -0.33086 45 48 0.36281 16 Singlet-A 9.0582 136.88 0.0150 0.000 38 46 0.11356 39 47 -0.16961 40 47 -0.26717 41 47 0.14498 43 48 -0.12137 45 48 0.52034 17 Singlet-A 9.0731 136.65 0.0182 0.000 40 47 0.31381 43 48 -0.17814 44 48 0.54327 18 Singlet-A 9.1003 136.24 0.0033 0.000 38 47 0.38368 38 49 -0.10524 38 50 -0.15216 39 47 0.28358 39 48 0.19559 40 46 -0.18522 40 48 0.32317 43 48 -0.11520 19 Singlet-A 9.1340 135.74 0.0276 0.000 38 47 -0.21914 39 46 0.15612 39 47 0.46660 40 47 -0.11519 40 48 -0.16199 44 48 0.16002 45 48 0.17078 45 49 0.12585 20 Singlet-A 9.1511 135.49 0.0053 0.000 36 46 0.30005 40 47 -0.11076 41 48 0.15275 42 48 0.43700 43 48 -0.36374 PT3910.800S Sat Oct 1 05:33:07 2022 -19.13353 -19.12962 -19.12839 -19.12769 -19.12078 -19.11706 -19.11638 -19.11600 -19.11407 -1.03081 -1.02116 -1.01872 -1.01454 -1.01003 -1.00640 -1.00065 -0.99364 -0.99272 -0.54676 -0.54416 -0.53720 -0.53253 -0.52945 -0.52523 -0.52389 -0.52207 -0.51910 -0.44478 -0.43191 -0.41672 -0.40534 -0.39873 -0.39385 -0.39113 -0.38620 -0.36902 -0.33195 -0.33102 -0.32749 -0.32634 -0.32338 -0.32025 -0.31760 -0.31532 -0.31415 0.00379 0.03744 0.04658 0.05345 0.07243 0.08359 0.09398 0.10103 0.10654 0.11534 0.12884 0.13444 0.14028 0.14781 0.15481 0.15759 0.15921 0.17275 0.17461 0.18697 0.18777 0.19352 0.20208 0.20428 0.21021 0.21311 0.21804 0.23028 0.23659 0.24098 0.24971 0.25274 0.26007 0.26266 0.26368 0.26674 0.27102 0.27612 0.28057 0.28381 0.28848 0.29158 0.31544 0.31867 0.32839 0.33727 0.37262 0.40970 0.43016 0.44847 0.45042 0.46505 0.49829 0.51232 0.51467 0.53029 0.53249 0.54104 0.54750 0.55135 0.56480 0.57439 0.58273 0.60079 0.61037 0.63002 0.63737 0.64706 0.65111 0.67196 0.69026 0.70899 0.91142 0.92166 0.94696 0.96165 0.96900 0.98602 0.98804 1.00014 1.00921 1.02088 1.03244 1.03996 1.04507 1.04916 1.06018 1.06492 1.07388 1.07776 1.08269 1.08967 1.10239 1.10316 1.12151 1.12919 1.14781 1.15114 1.17265 1.22535 1.25461 1.26868 1.28337 1.28992 1.29209 1.29882 1.30740 1.32912 1.33421 1.34249 1.34889 1.36326 1.37739 1.40181 1.41406 1.41768 1.45284 1.45839 1.46392 1.48790 1.48929 1.50796 1.51942 1.53331 1.55730 1.56527 1.58831 1.60212 1.61870 1.62476 1.65320 1.66614 1.68296 1.69396 1.71877 1.72459 1.73996 1.75493 1.77221 1.78204 1.79204 1.80412 1.83373 1.84994 2.00763 2.03086 2.03491 2.05881 2.06753 2.14681 2.14969 2.23290 2.28775 2.32195 2.33526 2.35892 2.37459 2.39003 2.40377 2.45496 2.45872 2.46950 2.52175 2.54359 2.58663 2.62068 2.64645 2.68102 2.70078 2.71333 2.71701 2.72557 2.73892 2.76087 2.77065 2.77659 2.81213 2.83284 2.85853 2.90332 3.06721 3.07103 3.08050 3.08981 3.09126 3.09896 3.10872 3.11600 3.12723 3.12928 3.14268 3.14826 3.15177 3.17166 3.18048 3.18360 3.19799 3.21446 3.30618 3.31079 3.31812 3.31982 3.32334 3.33119 3.34881 3.37419 3.39565 3.69176 3.70595 3.71211 3.71779 3.72457 3.73563 3.74956 3.76980 3.78848 3.90128 3.91516 3.91782 3.91917 3.93411 3.94045 3.94657 3.94897 3.97354 5.00304 5.00692 5.01284 5.02210 5.02854 5.03582 5.07191 5.08646 5.12357 5.34549 5.37420 5.40811 5.41618 5.44159 5.44853 5.47523 5.51595 5.52833 5.64840 5.65443 5.66330 5.66990 5.67543 5.69621 5.73424 5.77494 5.79494 49.87439 49.89580 49.91211 49.91936 49.92480 49.93459 49.94185 49.95027 49.98577 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 -0.767854 0.399432 0.357952 0.311587 0.418677 0.375273 -0.745060 0.394501 -0.731609 0.389165 0.357963 0.334614 -0.782217 0.360552 -0.688609 0.376956 -0.736551 0.371825 -0.740400 0.314933 0.411967 -0.730081 0.372189 0.373283 -0.734933 0.335527 0.400917 -0.00000 2.9342 1.7448 0.1655 3.4178 -64.2232 -63.3350 -64.9697 -10.0846 0.9850 -7.8411 -0.0472 0.8410 -0.7938 -10.0846 0.9850 -7.8411 67.1668 33.3302 39.8100 -6.9816 39.1670 -67.1035 1.2655 -18.5163 -12.0355 7.4960 -1412.7096 -705.4903 -574.6238 -31.0049 -11.9259 -125.2046 -48.3600 38.4100 -27.9061 -439.0954 -322.4194 -250.2208 -15.0022 -34.8033 5.2829 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.328614 RMSD=9.376e-10 PG=C01 [X(H18O9)] 0 2.2710480276 -1.0515399974 -0.3123389952 0 2.3738306094 -0.097355766 -0.0797129375 0 3.1562885294 -1.3935627564 -0.4853308063 0 -3.279823496 0.4294680554 0.2908756381 0 -2.3392980019 -1.606329673 0.5503931 0 -0.7123795839 -1.7748307641 -1.1042795508 0 2.2006305178 1.5725274351 0.4534857132 0 1.9996737563 2.0493502437 -0.3789174009 0 -0.8915043071 1.3094151235 -1.2212755164 0 -0.6548819403 0.3837711882 -1.4588031421 0 1.3313621268 1.4662221923 0.8851582045 0 -0.7735873106 1.3328069812 -0.2565945478 0 -1.7834546561 -2.370436769 0.2728141991 0 -2.3490139278 -3.1513426968 0.3040746539 0 -2.9872398206 -0.0336279436 1.0862047948 0 -2.130496172 0.3848459281 1.3099091591 0 -0.1332680754 -1.3124139098 -1.741734827 0 0.7420853079 -1.2826084512 -1.3069305408 0 1.3219475465 2.7674852309 -1.9348785065 0 1.7440212335 2.3448408074 -2.6928680069 0 0.491323154 2.2570437834 -1.784890993 0 0.490144399 -1.6690503644 1.7577529082 0 -0.2754106649 -2.0596424132 1.2911066783 0 1.1819615486 -1.5847093344 1.0709592866 0 -0.3673652618 0.9188387428 1.6328365998 0 -0.3869301204 1.3476515083 2.497854329 0 -0.0426693854 -0.0047085025 1.7848741554 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.271,-1.0515,-.3123;2.3738,-.0974,-.0797;3.1563,-1.3936,-.4853;-3.2798,.4295,.2909;-2.3393,-1.6063,.5504;-.7124,-1.7748,-1.1043;2.2006,1.5725,.4535;1.9997,2.0494,-.3789;-.8915,1.3094,-1.2213;-.6549,.3838,-1.4588;1.3314,1.4662,.8852;-.7736,1.3328,-.2566;-1.7835,-2.3704,.2728;-2.349,-3.1513,.3041;-2.9872,-.0336,1.0862;-2.1305,.3848,1.3099;-.1333,-1.3124,-1.7417;.7421,-1.2826,-1.3069;1.3219,2.7675,-1.9349;1.744,2.3448,-2.6929;.4913,2.257,-1.7849;.4901,-1.669,1.7578;-.2754,-2.0596,1.2911;1.182,-1.5847,1.071;-.3674,.9188,1.6328;-.3869,1.3477,2.4979;-.0427,-.0047,1.7849; 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 CONF32 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 45 613.3801359747 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) -0.0273278617 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987495 0.000000 0.964654 1.567456 0.000000 5.776628 5.690227 6.734202 0.000000 4.723070 4.988749 5.596380 2.257523 0.000000 3.170356 3.659010 3.936376 3.660213 2.326628 0.000000 2.734443 1.761479 3.254589 5.600750 5.543056 4.702879 0.000000 3.113454 2.199514 3.633556 5.562889 5.749286 4.744022 0.980122 0.000000 4.049940 3.734244 4.922635 2.960570 3.706276 3.091658 3.526379 3.100965 0.000000 3.454789 3.362510 4.316432 3.154962 3.291600 2.188277 3.636474 3.314660 0.984493 0.000000 2.942131 2.112461 3.658820 4.763514 4.798582 4.317310 0.976355 1.544204 3.066396 3.257456 0.000000 3.867560 3.461631 4.788459 2.719736 3.426544 3.221759 3.067190 2.866945 0.972142 1.536250 2.398377 0.000000 4.303590 4.751231 5.092164 3.174730 0.984821 1.843457 5.608257 5.854172 4.070527 3.443521 4.979659 3.874806 0.000000 5.112153 5.637321 5.832779 3.699836 1.564555 2.560629 6.560224 6.813572 4.934510 4.298238 5.933358 4.785804 0.964701 0.000000 5.535491 5.486757 6.485529 0.965718 1.783343 3.606244 5.467547 5.599526 3.394162 3.477238 4.576056 2.927544 2.751614 3.277073 0.000000 4.905964 4.738410 5.859669 1.536676 2.141318 3.536038 4.571948 4.762459 2.965944 3.137388 3.651609 2.278983 2.964386 3.682945 0.979374 0.000000 2.809264 3.244106 3.522260 4.131158 3.194809 0.977522 4.311492 4.208108 2.778451 1.796991 4.094695 3.100459 2.810860 3.532213 4.216360 4.022703 0.000000 1.838568 2.360822 2.552590 4.654024 3.612391 1.548812 3.657625 3.680311 3.065051 2.179772 3.564908 3.200135 3.171327 3.955047 4.603794 4.228472 0.977848 0.000000 4.256569 3.571472 4.772873 5.621086 6.221861 5.045891 2.811457 1.842836 2.744917 3.133145 3.105798 3.044044 6.396536 7.315832 5.961734 5.303299 4.335958 4.139302 0.000000 4.180918 3.631744 4.565455 6.149016 6.542476 5.052644 3.271773 2.346708 3.191189 3.335183 3.707362 3.646641 6.593345 7.479481 6.505639 5.905564 4.219524 4.010372 0.965051 0.000000 4.035165 3.463331 4.702959 4.676579 5.328379 4.262411 2.898383 2.072443 1.768580 2.220196 2.908647 2.188585 5.551787 6.456155 5.058732 4.467309 3.623949 3.580568 0.986399 1.549640 0.000000 2.799682 3.065090 3.495088 4.557210 3.076913 3.106201 3.890334 4.546487 4.433376 3.983892 3.361399 3.829590 2.804682 3.517270 3.900998 3.359585 3.572429 3.099209 5.831833 6.123035 5.288151 0.000000 3.173604 3.570461 3.921218 4.027733 2.239147 2.451517 4.474935 4.984858 4.247609 3.698144 3.895925 3.761951 1.845998 2.542808 3.391274 3.068749 3.126769 2.896356 6.021602 6.272928 5.355691 0.977955 0.000000 1.839536 2.226391 2.521219 4.957113 3.559596 2.890733 3.374478 3.997147 4.234331 3.694402 3.060233 3.754793 3.169873 3.938304 4.448407 3.861168 3.116925 2.437030 5.291149 5.470253 4.836520 0.978473 1.548535 0.000000 3.824569 3.388161 4.716987 3.243880 3.381816 3.855735 2.900479 3.305765 2.928007 3.150746 1.935026 1.976445 3.830705 4.717936 2.840729 1.870310 4.052286 3.836598 4.358883 5.020274 3.769483 2.729120 2.999431 2.997311 0.000000 4.551720 4.043971 5.382197 3.752685 4.041083 4.778199 3.305372 3.803166 3.753396 4.081177 2.359529 2.781495 4.552501 5.376187 3.265317 2.319101 5.011428 4.761232 4.958358 5.699030 4.465449 3.227615 3.616397 3.618866 0.965670 0.000000 3.293546 3.053644 4.161259 3.591616 3.060006 3.453846 3.048387 3.615566 3.388861 3.323727 2.204788 2.547702 3.303533 4.172925 3.026462 2.176319 3.762349 3.436295 4.835680 5.363098 4.259565 1.747759 2.126200 2.122687 0.990698 1.567078 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:-.9929,2.2832,-.3384;-1.5855,1.7401,.2352;-1.4441,3.1221,-.4907;2.085,-2.5976,-.0662;2.8257,-.4951,-.4231;1.2258,.5269,-1.7681;-2.3356,.557,1.3031;-2.7987,-.0401,.6789;-.6506,-1.727,-.7897;-.3104,-.9619,-1.3075;-1.5182,.0756,1.5343;-.4008,-1.5107,.1246;2.8305,.3811,-.8725;3.7246,.5161,-1.2087;2.4633,-1.9502,.5423;1.6911,-1.5904,1.0254;.3075,.5262,-2.1031;-.1552,1.1973,-1.563;-3.3474,-1.2536,-.5949;-3.6397,-.7799,-1.3832;-2.4009,-1.4744,-.7632;1.36,1.7523,1.083;1.9651,1.4013,.3996;.5867,2.0829,.5828;.2603,-.6476,1.7752;.3113,-.8218,2.7236;.6784,.2387,1.6299; 0.9189748 0.5987542 0.5384734 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= 9.86D-05 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.335534452378 -688.353210206129 -0.017675753751 -688.353288938647 -0.000078732519 -688.353303502115 -0.000014563467 -688.353311305019 -0.000007802904 -688.353311363729 -0.000000058710 -688.353311382290 -0.000000018561 -688.353311382596 -0.000000000306 -688.353311383 8 6.858874686726e+02 -2.853453425727e+03 8.658504529387e+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. PT1157.200S Sat Oct 1 05:35:32 2022 -19.13309 -19.12931 -19.12805 -19.12748 -19.12051 -19.11681 -19.11627 -19.11576 -19.11397 -1.02975 -1.02014 -1.01773 -1.01339 -1.00892 -1.00528 -0.99950 -0.99249 -0.99159 -0.54567 -0.54299 -0.53606 -0.53129 -0.52817 -0.52413 -0.52281 -0.52096 -0.51788 -0.44482 -0.43193 -0.41676 -0.40543 -0.39888 -0.39390 -0.39138 -0.38632 -0.36924 -0.33201 -0.33129 -0.32774 -0.32659 -0.32355 -0.32047 -0.31776 -0.31549 -0.31438 0.00304 0.03598 0.04508 0.05196 0.07069 0.08261 0.09238 0.09959 0.10581 0.11440 0.12769 0.13332 0.13886 0.14604 0.15318 0.15515 0.15721 0.17146 0.17260 0.18465 0.18586 0.19146 0.19879 0.20140 0.20724 0.20985 0.21337 0.22499 0.23185 0.23594 0.24672 0.24840 0.25429 0.25819 0.25916 0.26372 0.26623 0.27367 0.27799 0.28042 0.28502 0.28829 0.30398 0.30857 0.31457 0.32316 0.35440 0.39016 0.40910 0.43185 0.43631 0.45394 0.47181 0.47732 0.48896 0.49384 0.50365 0.50927 0.51824 0.52276 0.52418 0.52996 0.54405 0.55171 0.56114 0.56895 0.57128 0.58540 0.59214 0.60508 0.62193 0.63014 0.63073 0.63910 0.66006 0.67412 0.68541 0.69020 0.69943 0.70984 0.71566 0.72729 0.73926 0.74166 0.76369 0.76546 0.77608 0.78873 0.79434 0.80120 0.81611 0.83298 0.84207 0.85280 0.85412 0.87170 0.87338 0.87933 0.89435 0.89723 0.90126 0.90853 0.91417 0.92165 0.93491 0.94329 0.94994 0.95863 0.96251 0.97117 0.97894 0.98131 0.99239 1.00529 1.01145 1.01637 1.02562 1.03124 1.03661 1.03936 1.04758 1.05001 1.05930 1.06414 1.07137 1.07463 1.08303 1.09139 1.09907 1.10318 1.11716 1.14077 1.14514 1.16308 1.16888 1.17704 1.18171 1.19044 1.20625 1.22146 1.22763 1.23630 1.23918 1.25063 1.25903 1.28425 1.29513 1.30471 1.31178 1.32886 1.33490 1.34775 1.36516 1.36887 1.37590 1.39276 1.39943 1.40745 1.41638 1.42913 1.44131 1.45601 1.46570 1.48058 1.49421 1.50941 1.52424 1.52969 1.54461 1.55456 1.56442 1.57271 1.59402 1.61091 1.61780 1.63805 1.64727 1.65797 1.70598 1.71294 1.74389 1.76430 1.79012 1.80596 1.81687 1.83345 1.86127 1.89136 1.92718 1.94693 2.01553 2.02216 2.04228 2.07657 2.08481 2.10884 2.15255 2.18102 2.19495 2.24179 2.26867 2.28210 2.28857 2.31099 2.31779 2.33424 2.36049 2.70097 2.70372 2.71790 2.72742 2.73958 2.76255 2.77430 2.78516 2.80316 2.80601 2.83390 2.84423 2.88193 2.90455 2.92015 2.96865 2.99900 3.08279 3.08637 3.10609 3.14141 3.16318 3.18461 3.18807 3.20965 3.22019 3.22077 3.24084 3.26421 3.26579 3.28241 3.29926 3.32416 3.33451 3.33855 3.34428 3.35739 3.36464 3.37600 3.39985 3.41130 3.41885 3.42441 3.43620 3.43848 3.45809 3.46565 3.47291 3.47890 3.49304 3.50490 3.52039 3.52301 3.54084 3.55496 3.56066 3.56737 3.58111 3.59606 3.59972 3.62454 3.66232 3.69935 3.81165 3.83152 3.84135 3.84533 3.86235 3.87390 3.92979 3.95578 3.99096 4.02033 4.03109 4.03310 4.04806 4.06097 4.11403 4.14431 4.15677 4.16708 4.17607 4.18520 4.20309 4.20966 4.22014 4.24070 4.25081 4.25200 4.30280 4.32682 4.33419 4.35439 4.37819 4.38799 4.39827 4.40703 4.41056 4.43998 4.63809 4.65137 4.65217 4.65890 4.68673 4.70615 4.75707 4.78866 4.81527 4.82456 4.85262 4.86791 4.88133 4.89632 4.91010 4.92939 4.93864 5.00880 5.01981 5.02492 5.03441 5.03704 5.04741 5.05352 5.05791 5.14841 5.15903 5.16573 5.16987 5.18928 5.21298 5.21546 5.22358 5.24273 5.25709 5.26870 5.27432 5.28362 5.30805 5.31023 5.31918 5.32144 5.32657 5.34236 5.34635 5.34928 5.36465 5.37478 5.38287 5.39685 5.40237 5.40467 5.41956 5.42304 5.43873 5.44424 5.46310 5.46537 5.47705 5.52756 5.53995 5.54974 5.55426 5.57693 5.58138 5.58660 5.59123 5.60049 5.60844 5.61082 5.61932 5.62818 5.65373 5.66474 5.69920 5.71733 5.72643 5.73264 5.74647 5.78220 5.79285 5.80146 5.83609 5.83904 5.84730 5.86358 5.90082 5.92716 5.95920 5.97337 6.94034 6.94422 6.95121 6.97049 6.97623 6.98987 7.00413 7.01865 7.02141 7.02874 7.04455 7.05662 7.07411 7.08533 7.10053 7.11289 7.12219 7.17366 14.35360 14.36260 14.36605 14.36852 14.37297 14.37842 14.38476 14.38797 14.39469 14.40002 14.40077 14.40600 14.41041 14.41575 14.42692 14.43555 14.43969 14.44232 14.45373 14.46485 14.46776 14.47209 14.47943 14.48585 14.50426 14.52960 14.58375 14.67010 14.68052 14.68647 14.68743 14.69842 14.70210 14.71112 14.71768 14.76846 15.06700 15.06758 15.07041 15.07470 15.07835 15.07928 15.08254 15.08809 15.09210 50.01333 50.02127 50.03503 50.04259 50.05036 50.05963 50.06805 50.09645 50.10591 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 -0.748237 0.448080 0.316850 0.287129 0.457092 0.390972 -0.816431 0.425526 -0.771211 0.426337 0.402135 0.332115 -0.751953 0.318212 -0.723588 0.435751 -0.798175 0.389979 -0.795741 0.285542 0.490246 -0.800524 0.387831 0.392386 -0.779582 0.306926 0.492330 -0.00000 2.8626 1.6746 0.2441 3.3254 -63.0354 -62.5745 -64.0736 -9.8510 0.8880 -7.5515 0.1924 0.6533 -0.8458 -9.8510 0.8880 -7.5515 65.0083 32.3975 38.8940 -7.1348 37.5575 -64.4556 1.4886 -17.7578 -11.4946 7.3280 -1389.5758 -700.3665 -566.5875 -29.2822 -13.6273 -122.8214 -45.9266 37.4487 -26.7902 -432.2777 -320.0072 -247.7136 -15.3329 -33.4528 4.6314 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3533114 RMSD=8.592e-09 Dipole=-0.287052,-1.1303689,0.592935 Quadrupole=6.1463517,-3.6843844,-2.4619673,-1.4247434,-5.3668101,5.1364786 PG=C01 [X(H18O9)] 0 2.2710480276 -1.0515399974 -0.3123389952 0 2.3738306094 -0.097355766 -0.0797129375 0 3.1562885294 -1.3935627564 -0.4853308063 0 -3.279823496 0.4294680554 0.2908756381 0 -2.3392980019 -1.606329673 0.5503931 0 -0.7123795839 -1.7748307641 -1.1042795508 0 2.2006305178 1.5725274351 0.4534857132 0 1.9996737563 2.0493502437 -0.3789174009 0 -0.8915043071 1.3094151235 -1.2212755164 0 -0.6548819403 0.3837711882 -1.4588031421 0 1.3313621268 1.4662221923 0.8851582045 0 -0.7735873106 1.3328069812 -0.2565945478 0 -1.7834546561 -2.370436769 0.2728141991 0 -2.3490139278 -3.1513426968 0.3040746539 0 -2.9872398206 -0.0336279436 1.0862047948 0 -2.130496172 0.3848459281 1.3099091591 0 -0.1332680754 -1.3124139098 -1.741734827 0 0.7420853079 -1.2826084512 -1.3069305408 0 1.3219475465 2.7674852309 -1.9348785065 0 1.7440212335 2.3448408074 -2.6928680069 0 0.491323154 2.2570437834 -1.784890993 0 0.490144399 -1.6690503644 1.7577529082 0 -0.2754106649 -2.0596424132 1.2911066783 0 1.1819615486 -1.5847093344 1.0709592866 0 -0.3673652618 0.9188387428 1.6328365998 0 -0.3869301204 1.3476515083 2.497854329 0 -0.0426693854 -0.0047085025 1.7848741554