Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF27 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:.6712,-1.9185,-1.284;1.3172,-1.322,-.8237;1.1966,-2.5957,-1.721;.0301,.9144,-2.3152;-1.7912,-1.2278,.328;1.8239,-.0331,.7797;1.2346,2.0551,-1.4647;1.6717,2.7843,-1.9149;-.7011,2.973,.2252;-.3492,2.9514,1.1206;.5975,2.4656,-.8367;-1.2503,2.1655,.1556;-1.5007,-2.1517,.4295;-.7391,-2.2109,-.179;-.6317,.2246,-2.5084;-.1877,-.5999,-2.2316;2.2875,-.1711,-.0756;2.0635,.627,-.5876;-2.0587,.585,-.2333;-1.6107,.4483,-1.105;-2.9872,.7277,-.4446;-.1562,-2.1598,2.7652;.5983,-2.7347,2.5996;-.6878,-2.2077,1.9346;.8386,.3025,2.2009;.4897,-.5813,2.458;.0969,.7306,1.7628; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211496/Gau-8230.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211496/" 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 CONF27 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 4 5 5 6 6 7 7 7 9 9 9 12 13 13 15 15 17 19 19 22 22 22 25 25 2 3 14 16 17 7 15 13 19 17 25 8 11 18 10 11 12 19 14 24 16 20 18 20 21 23 24 26 26 27 0.9925 0.9621 1.8153 1.8369 1.6809 1.8643 0.9751 0.9738 1.9165 0.9826 1.7616 0.962 0.9843 1.8697 0.9623 1.7526 0.979 1.8174 0.9767 1.7115 0.9765 1.7257 0.9743 0.9896 0.9628 0.9629 0.9873 1.7329 0.9844 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 14 7 4 4 4 8 8 11 10 10 11 5 5 14 4 4 16 1 2 2 6 5 5 5 12 12 20 23 23 24 6 6 26 1 1 1 1 1 1 4 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 14 16 14 16 16 15 8 11 18 11 18 18 11 12 12 14 24 24 16 20 20 15 6 18 18 12 20 21 20 21 21 24 26 26 26 27 27 106.1579 108.6698 96.443 125.9687 121.7563 93.8057 164.0667 122.941 97.3577 91.8973 106.0514 126.6658 107.833 106.6384 104.6413 97.6921 103.0086 105.3327 100.1106 103.4523 97.5984 97.8684 164.773 102.1898 101.204 103.5248 134.2549 93.6759 109.8182 96.1541 110.3088 105.2938 104.3749 102.7898 95.4954 103.7618 98.5467 104.2013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 13 17 7 9 1 7 15 13 22 1 13 17 7 9 1 7 15 13 22 2 5 6 11 12 14 18 20 24 26 2 5 6 11 12 14 18 20 24 26 17 19 25 9 19 13 17 19 22 25 17 19 25 9 19 13 17 19 22 25 4 2 5 5 4 9 5 6 6 1 4 2 5 5 4 9 5 6 6 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.0372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.5257 175.4755 171.4647 169.1534 167.2521 167.0444 172.4817 173.7814 175.2531 177.4578 173.1957 185.443 183.7171 179.1639 179.7029 181.7093 178.6258 178.9766 178.4782 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 3 3 16 16 3 3 14 14 16 16 2 3 14 15 15 15 7 7 4 4 8 8 18 18 4 4 8 8 11 11 10 10 10 11 11 11 14 14 14 24 24 24 5 5 14 14 4 4 4 16 16 16 2 2 18 18 4 20 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 15 15 22 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 16 16 16 7 7 7 15 15 9 9 9 9 9 9 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 19 19 19 19 19 19 25 25 25 25 16 16 25 25 25 25 5 24 5 24 5 24 6 18 6 18 6 18 15 15 15 8 11 18 16 20 10 12 10 12 10 12 2 6 2 6 2 6 5 20 21 5 20 21 12 20 21 12 20 21 23 26 23 26 5 12 21 5 12 21 26 27 26 27 1 1 6 27 6 27 68.4404 -38.1443 -163.089 90.3263 -28.4711 -135.0558 -137.8889 116.1652 2.0976 -103.8483 96.9387 -9.0072 -43.7976 -157.3296 65.4937 -173.3829 -58.8088 49.4455 -60.8378 39.1778 132.1437 25.1937 -101.421 151.629 39.6621 -67.2878 2.7638 -100.5122 -132.2312 124.4928 100.1172 -3.1588 -34.7034 -132.2042 120.1676 73.102 -24.3988 -132.027 -73.3315 24.316 130.4828 28.7201 126.3676 -127.4656 -140.2327 -36.5944 -34.4066 69.2317 -120.9854 13.664 126.7797 -16.7189 117.9304 -128.9538 38.1596 -68.2365 141.6586 35.2625 57.7816 -42.0242 39.8096 141.37 -65.8494 35.711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 609.4313506302 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= 1.68D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 26 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00138 0.00360 0.00387 0.00452 0.00466 0.00544 0.00608 0.00622 0.00785 0.01001 0.01135 0.01254 0.01375 0.01687 0.01882 0.02359 0.02624 0.03141 0.03255 0.03398 0.03790 0.04016 0.04142 0.04449 0.04573 0.04840 0.04880 0.05051 0.05076 0.05281 0.05408 0.05569 0.05701 0.06002 0.06071 0.06210 0.06465 0.06700 0.06793 0.06908 0.06920 0.07142 0.07249 0.07610 0.07919 0.08003 0.08162 0.08641 0.08829 0.09412 0.09678 0.11052 0.11796 0.12879 0.15546 0.18419 0.41671 0.44219 0.47331 0.47970 0.48601 0.48958 0.49552 0.49752 0.50133 0.50675 0.51564 0.53359 0.54891 0.54906 0.55053 0.55311 0.56644 0.57383 -5.99403123e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 1.87104 1.82297 3.44699 3.50657 3.28173 3.49397 1.84863 1.84835 3.55368 1.85676 3.41874 1.82311 1.86210 3.48825 1.82402 3.35347 1.85679 3.42550 1.85047 3.30466 1.84828 3.33330 1.84834 1.86915 1.82488 1.82377 1.86685 3.37503 1.85961 1.82532 1.86151 1.85492 1.64620 2.22272 2.19543 1.58739 2.89955 2.20876 1.75558 1.53169 1.86024 2.21127 1.82356 1.96141 1.84040 1.72021 1.80422 1.84111 1.79878 1.81664 1.70199 1.74046 2.87922 1.82160 1.79431 1.81559 2.34870 1.61267 1.91778 1.68753 1.92219 1.84591 1.83638 1.91395 1.63126 1.83068 1.77009 1.82301 2.98944 2.94925 3.09180 2.92230 2.95685 2.94326 2.96303 2.96771 3.04501 3.05259 3.04542 3.05402 3.19891 3.18651 3.17748 3.14081 3.17868 3.13979 3.05233 3.08364 1.15380 -0.72326 -2.90913 1.49699 -0.48724 -2.36430 -2.38579 2.02961 0.06921 -1.79857 1.65166 -0.21612 -0.69498 -2.68694 1.16212 -2.91497 -0.82054 1.00015 -1.27828 0.50276 2.30527 0.40624 -1.65995 2.72421 0.76376 -1.13527 0.13885 -1.71832 -2.23197 2.19404 1.88245 0.02528 -0.72445 -2.40601 1.98934 1.28183 -0.39973 -2.28756 -1.25365 0.45443 2.31246 0.59229 2.30036 -2.12479 -2.56987 -0.64394 -0.69818 1.22774 -2.12930 0.22218 2.20540 -0.29654 2.05494 -2.24502 0.63566 -1.25094 2.49331 0.60672 0.97831 -0.77329 0.82346 2.65204 -1.03971 0.78887 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00026 0.00002 0.00025 -0.00027 0.00002 -0.00001 -0.00011 0.00002 -0.00035 0.00000 -0.00002 0.00004 0.00001 0.00035 0.00004 -0.00055 0.00002 -0.00008 0.00002 -0.00028 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00010 0.00005 0.00004 -0.00016 0.00039 -0.00017 -0.00005 0.00013 0.00007 0.00004 -0.00001 -0.00015 -0.00007 -0.00023 -0.00001 0.00008 -0.00002 0.00027 -0.00022 -0.00016 0.00006 0.00000 -0.00014 -0.00009 -0.00012 0.00000 0.00015 0.00008 -0.00012 0.00003 -0.00008 -0.00002 -0.00007 -0.00006 -0.00021 0.00019 -0.00004 0.00007 0.00009 -0.00028 -0.00017 0.00004 -0.00018 0.00027 -0.00003 0.00025 0.00005 -0.00034 0.00002 0.00000 -0.00017 0.00001 -0.00022 0.00021 -0.00006 0.00013 0.00039 0.00020 -0.00001 -0.00028 -0.00036 -0.00063 -0.00004 -0.00031 0.00048 0.00052 0.00018 0.00022 0.00003 0.00008 0.00032 0.00026 0.00036 0.00164 0.00178 0.00172 -0.00174 -0.00175 -0.00025 -0.00024 -0.00005 -0.00004 -0.00030 -0.00029 -0.00017 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-0.00014 0.00006 -0.00017 0.00002 -0.00012 -0.00040 -0.00023 -0.00013 -0.00010 -0.00012 -0.00009 -0.00010 -0.00007 -0.00006 -0.00006 -0.00015 -0.00016 -0.00009 -0.00009 0.00004 0.00009 0.00008 0.00004 0.00007 0.00008 -0.00010 -0.00023 -0.00005 -0.00004 0.00001 0.00003 -0.00004 -0.00002 0.00008 0.00009 0.00011 0.00012 0.00011 0.00012 0.00011 0.00025 0.00027 0.00012 0.00026 0.00028 0.00008 0.00004 -0.00005 0.00010 0.00006 -0.00003 -0.00001 -0.00006 -0.00005 -0.00011 0.00002 -0.00005 -0.00001 -0.00003 -0.00010 -0.00007 0.00028 0.00039 0.00027 0.00038 -0.00006 0.00002 0.00026 0.00024 0.00019 0.00017 0.00002 0.00001 -0.00014 0.00015 0.00012 -0.00001 0.00002 0.00000 -0.00015 0.00001 -0.00020 0.00001 -0.00002 0.00012 0.00000 0.00029 0.00001 -0.00027 0.00002 -0.00002 0.00002 -0.00039 0.00000 0.00006 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00013 0.00009 0.00002 -0.00021 0.00041 -0.00012 -0.00004 0.00014 0.00011 0.00001 -0.00001 -0.00016 -0.00006 -0.00022 0.00001 0.00003 -0.00004 0.00026 -0.00023 -0.00020 0.00002 -0.00010 -0.00017 -0.00010 -0.00011 0.00000 0.00008 -0.00005 -0.00005 0.00007 -0.00001 -0.00006 -0.00003 -0.00010 -0.00015 0.00015 -0.00003 -0.00002 0.00019 -0.00014 -0.00022 -0.00003 -0.00015 0.00015 -0.00009 0.00048 -0.00004 -0.00022 -0.00005 0.00001 -0.00007 -0.00013 -0.00016 0.00004 -0.00003 0.00001 -0.00002 -0.00003 -0.00014 -0.00038 -0.00048 -0.00072 -0.00014 -0.00038 0.00042 0.00046 0.00003 0.00007 -0.00006 -0.00002 0.00036 0.00036 0.00044 0.00168 0.00185 0.00179 -0.00184 -0.00198 -0.00031 -0.00028 -0.00004 -0.00001 -0.00034 -0.00031 -0.00009 0.00005 -0.00018 -0.00004 0.00002 0.00016 0.00065 0.00069 0.00073 0.00036 0.00040 0.00044 -0.00018 -0.00016 -0.00026 -0.00043 -0.00040 -0.00051 0.00046 0.00029 0.00043 0.00025 0.00017 0.00027 0.00026 -0.00002 0.00008 0.00007 0.00048 0.00049 0.00030 0.00032 -0.00029 -0.00023 -0.00070 -0.00073 -0.00056 -0.00060 1.87106 1.82298 3.44684 3.50672 3.28185 3.49396 1.84865 1.84835 3.55353 1.85677 3.41854 1.82312 1.86208 3.48837 1.82403 3.35377 1.85680 3.42523 1.85049 3.30464 1.84830 3.33291 1.84834 1.86921 1.82489 1.82378 1.86687 3.37501 1.85962 1.82533 1.86137 1.85501 1.64622 2.22251 2.19584 1.58727 2.89951 2.20890 1.75568 1.53171 1.86023 2.21111 1.82350 1.96119 1.84041 1.72025 1.80418 1.84137 1.79855 1.81644 1.70201 1.74036 2.87904 1.82150 1.79420 1.81559 2.34878 1.61262 1.91773 1.68760 1.92217 1.84584 1.83636 1.91385 1.63111 1.83083 1.77006 1.82299 2.98963 2.94911 3.09158 2.92227 2.95670 2.94341 2.96294 2.96819 3.04498 3.05237 3.04536 3.05403 3.19884 3.18638 3.17732 3.14085 3.17865 3.13980 3.05231 3.08361 1.15366 -0.72364 -2.90961 1.49627 -0.48738 -2.36468 -2.38537 2.03008 0.06924 -1.79850 1.65159 -0.21614 -0.69462 -2.68659 1.16256 -2.91329 -0.81869 1.00194 -1.28012 0.50078 2.30496 0.40597 -1.65999 2.72420 0.76342 -1.13558 0.13876 -1.71827 -2.23215 2.19400 1.88247 0.02544 -0.72380 -2.40533 1.99008 1.28219 -0.39933 -2.28711 -1.25383 0.45427 2.31219 0.59186 2.29996 -2.12530 -2.56940 -0.64365 -0.69776 1.22799 -2.12914 0.22245 2.20566 -0.29656 2.05502 -2.24495 0.63614 -1.25044 2.49361 0.60703 0.97802 -0.77352 0.82276 2.65130 -1.04028 0.78827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001318 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.956684e-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 4 5 5 6 6 7 7 7 9 9 9 12 13 13 15 15 17 19 19 22 22 22 25 25 2 3 14 16 17 7 15 13 19 17 25 8 11 18 10 11 12 19 14 24 16 20 18 20 21 23 24 26 26 27 0.9901 0.9647 1.8241 1.8556 1.7366 1.8489 0.9783 0.9781 1.8805 0.9826 1.8091 0.9647 0.9854 1.8459 0.9652 1.7746 0.9826 1.8127 0.9792 1.7488 0.9781 1.7639 0.9781 0.9891 0.9657 0.9651 0.9879 1.786 0.9841 0.9659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 14 7 4 4 4 8 8 11 10 10 11 5 5 14 4 4 16 1 2 2 6 5 5 5 12 12 20 23 23 24 6 6 26 1 1 1 1 1 1 4 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 14 16 14 16 16 15 8 11 18 11 18 18 11 12 12 14 24 24 16 20 20 15 6 18 18 12 20 21 20 21 21 24 26 26 26 27 27 106.6565 106.2793 94.3202 127.3523 125.7888 90.9506 166.1319 126.5525 100.587 87.7596 106.5839 126.6965 104.4824 112.3806 105.4474 98.5609 103.3742 105.488 103.0624 104.086 97.5168 99.7209 164.9669 104.3699 102.8063 104.0255 134.5705 92.3993 109.8807 96.6882 110.1332 105.7626 105.2171 109.6615 93.4646 104.8903 101.4185 104.4509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 13 17 7 9 1 7 15 13 22 1 13 17 7 9 1 7 15 13 2 5 6 11 12 14 18 20 24 26 2 5 6 11 12 14 18 20 24 17 19 25 9 19 13 17 19 22 25 17 19 25 9 19 13 17 19 22 4 2 5 5 4 9 5 6 6 1 4 2 5 5 4 9 5 6 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.2822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.9798 177.1472 167.4356 169.4148 168.6363 169.7693 170.0375 174.4665 174.9004 174.4895 174.9823 183.2842 182.5735 182.0559 179.9551 182.125 179.8965 174.8855 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 2 2 3 3 16 16 3 3 14 14 16 16 2 3 14 15 15 15 7 7 4 4 8 8 18 18 4 4 8 8 11 11 10 10 10 11 11 11 14 14 14 24 24 24 5 5 14 14 4 4 4 16 16 16 2 2 18 18 4 20 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 15 15 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 16 16 16 7 7 7 15 15 9 9 9 9 9 9 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 19 19 19 19 19 19 25 25 25 25 16 16 25 25 25 5 24 5 24 5 24 6 18 6 18 6 18 15 15 15 8 11 18 16 20 10 12 10 12 10 12 2 6 2 6 2 6 5 20 21 5 20 21 12 20 21 12 20 21 23 26 23 26 5 12 21 5 12 21 26 27 26 27 1 1 6 27 6 66.1079 -41.4398 -166.681 85.7713 -27.9165 -135.4642 -136.6958 116.2883 3.9656 -103.0503 94.6329 -12.383 -39.8196 -153.9505 66.5846 -167.0152 -47.0133 57.3042 -73.2403 28.806 132.0824 23.276 -95.1081 156.0856 43.7601 -65.0462 7.9556 -98.4526 -127.8825 125.7093 107.8565 1.4483 -41.5081 -137.8544 113.9809 73.4436 -22.9026 -131.0673 -71.8287 26.0368 132.494 33.9356 131.8011 -121.7416 -147.2426 -36.8951 -40.003 70.3445 -122.0 12.7299 126.3602 -16.9904 117.7395 -128.6301 36.4206 -71.6734 142.8563 34.7624 56.0532 -44.3062 47.1806 151.9506 -59.5712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0263533455 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:.6712,-1.9185,-1.284;1.3172,-1.322,-.8237;1.1966,-2.5957,-1.721;.0301,.9144,-2.3152;-1.7912,-1.2278,.328;1.8239,-.0331,.7797;1.2346,2.0551,-1.4647;1.6717,2.7843,-1.9149;-.7011,2.973,.2252;-.3492,2.9514,1.1206;.5975,2.4656,-.8367;-1.2503,2.1655,.1556;-1.5007,-2.1517,.4295;-.7391,-2.2109,-.179;-.6317,.2246,-2.5084;-.1877,-.5999,-2.2316;2.2875,-.1711,-.0756;2.0635,.627,-.5876;-2.0587,.585,-.2333;-1.6107,.4483,-1.105;-2.9872,.7277,-.4446;-.1562,-2.1598,2.7652;.5983,-2.7347,2.5996;-.6878,-2.2077,1.9346;.8386,.3025,2.2009;.4897,-.5813,2.458;.0969,.7306,1.7628; 0.000000 0.992495 0.000000 0.962067 1.562709 0.000000 3.082131 2.980419 3.746249 0.000000 3.023089 3.316254 3.872497 3.859100 0.000000 3.023556 2.118610 3.635036 3.700531 3.834065 0.000000 4.017366 3.438358 4.657979 1.864320 4.811112 3.121675 0.000000 4.849236 4.263582 5.404403 2.520271 5.754948 3.901539 0.962035 0.000000 5.299738 4.860091 6.196677 3.350562 4.341139 3.964794 2.728612 3.200933 0.000000 5.526227 4.981880 6.421399 4.012266 4.491495 3.707565 3.161578 3.650536 0.962293 0.000000 4.407470 3.855400 5.172776 2.216852 4.550183 3.218745 0.984257 1.554961 1.752592 2.227866 0.000000 4.737487 4.440029 5.672563 3.051213 3.440510 3.830642 2.968569 3.634284 0.978966 1.536432 2.118786 0.000000 2.776320 3.193706 3.478119 4.390677 0.973802 3.957745 5.363518 6.318619 5.190711 5.276869 5.227416 4.333164 0.000000 1.815327 2.331086 2.504503 3.862922 1.526570 3.497141 4.873051 5.811774 5.199694 5.337587 4.908004 4.418826 0.976699 0.000000 2.790938 3.004710 3.452026 0.975138 3.391015 4.111812 2.814752 3.494186 3.876916 4.547996 3.054062 3.353600 3.877313 3.371804 0.000000 1.836914 2.183681 2.481944 1.532148 3.084951 3.665421 3.108088 3.874332 4.366335 4.886213 3.458291 3.804679 3.348697 2.666893 0.976497 0.000000 2.669426 1.680922 3.126645 3.360080 4.232649 0.982601 2.827344 3.535078 4.348274 4.258324 3.222971 4.246071 4.304466 3.651186 3.820485 3.310385 0.000000 2.983759 2.100273 3.524457 2.683697 4.374609 1.537046 1.869688 2.563089 3.715808 3.760572 2.364663 3.728330 4.632405 4.009297 3.333915 3.045640 0.974284 0.000000 3.850218 3.922039 4.788243 2.967507 1.916507 4.059898 3.810998 4.645514 2.784889 3.217947 3.310074 1.817376 2.870627 3.092163 2.709688 2.982965 4.414327 4.137629 0.000000 3.292560 3.433053 4.186447 2.091419 2.212557 3.947110 3.287376 4.109338 2.995047 3.579050 3.002930 2.160481 3.021109 2.947626 1.725719 2.095959 4.079089 3.714710 0.989561 0.000000 4.592459 4.782554 5.493438 3.554993 2.418930 5.022332 4.541623 5.300624 3.273531 3.788608 4.003054 2.333348 3.356291 3.709405 3.171870 3.576730 5.363408 5.053694 0.962816 1.552052 0.000000 4.139919 3.968972 4.705943 5.941042 3.079285 3.519297 6.131163 7.049018 5.752709 5.372736 5.910684 5.168669 2.695023 3.001769 5.807052 5.234706 4.242226 4.892233 4.488283 4.888354 5.162840 0.000000 3.969119 3.772444 4.364028 6.147697 3.624986 3.480330 6.313890 7.210592 6.316937 5.951232 6.233105 5.779470 3.074840 3.127827 6.030040 5.339981 4.072128 4.858581 5.109352 5.360492 5.840433 0.962880 0.000000 3.505763 3.523196 4.131010 5.322028 2.181499 3.517254 5.781188 6.730989 5.455389 5.233864 5.583201 4.754571 1.711501 2.114257 5.065512 4.493609 4.128093 4.686837 3.791890 4.140673 4.423132 0.987308 1.540762 0.000000 4.135875 3.466431 4.889691 4.628540 3.572888 1.761631 4.082219 4.877826 3.661297 3.097478 3.736841 3.466548 3.825342 3.803925 4.934012 4.638374 2.739745 3.062866 3.794647 4.116867 4.670722 2.714955 3.072725 2.949893 0.000000 3.977939 3.464545 4.692740 5.023212 3.187119 2.213022 4.784689 5.643361 4.363095 3.869467 4.488980 3.984186 3.246952 3.334544 5.154814 4.738352 3.133657 3.634913 3.885637 4.262249 4.714609 1.732921 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0.5484728 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= 1.68D-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 1.30210834e+00 3.32051845e-01 -1.76040909e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.002362386 -0.000116607 -0.000013259 0.000858551 -0.000168764 -0.000183156 0.001167567 -0.002133156 -0.001305828 0.002169404 0.002086180 0.000533355 -0.001560166 0.003213311 -0.000931335 -0.000252248 0.000424289 0.001766557 0.000324865 -0.003177546 -0.000563370 0.001627245 0.002000571 -0.001434721 0.000601385 0.001344355 -0.001284910 0.001221555 0.000997987 0.003612552 -0.001107986 0.001173658 0.000823381 -0.002013179 -0.002852017 -0.000543026 -0.001865296 -0.001889670 0.001295580 0.002303126 -0.000148750 -0.002335828 -0.001777530 0.000198942 -0.001692534 0.000857025 -0.002725460 0.000769998 0.002206787 -0.001120891 -0.000045795 -0.000795534 0.002779060 -0.002034040 0.001717359 -0.000402762 0.002049586 0.000031513 -0.000070254 -0.000701686 -0.002902651 0.000440153 -0.000039008 -0.000259737 0.000211167 0.002711348 0.002002534 -0.002197642 0.000612256 -0.001202586 -0.000211821 -0.001489675 0.003042796 0.001211386 0.001384682 -0.000630586 -0.001586106 0.000984518 -0.003401827 0.002720387 -0.001945643 0.003612552 0.001662050 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.326997682145 -688.326997990525 -0.000000308380 -688.326997990277 0.000000000248 -688.326997994353 -0.000000004076 -688.326997994405 -0.000000000052 -688.326997994 5 6.859505379467e+02 -2.840987730590e+03 8.595838712025e+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) PT8855.500S Sat Oct 1 12:00:59 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.782456 0.420266 0.343159 0.367101 0.355071 0.393226 -0.781364 0.349007 -0.674859 0.304066 0.428303 0.372867 -0.720831 0.374337 -0.721432 0.378125 -0.751914 0.371220 -0.738921 0.398887 0.330520 -0.754419 0.312706 0.422952 -0.722817 0.431308 0.295893 -0.00000 -19.13043 -19.12923 -19.12691 -19.12630 -19.12181 -19.12124 -19.11621 -19.11469 -19.11326 -1.02908 -1.02011 -1.01833 -1.01603 -1.00796 -1.00723 -1.00023 -0.99439 -0.99148 -0.54586 -0.53995 -0.53665 -0.53227 -0.52995 -0.52591 -0.52278 -0.52159 -0.52083 -0.44048 -0.42545 -0.42034 -0.40684 -0.40327 -0.39309 -0.38987 -0.38737 -0.36941 -0.32911 -0.32872 -0.32646 -0.32624 -0.32284 -0.32072 -0.31870 -0.31495 -0.31421 0.00151 0.03839 0.04348 0.05263 0.07028 0.08594 0.09497 0.09868 0.10505 0.11734 0.12626 0.13352 0.14024 0.14423 0.14959 0.15508 0.16145 0.16966 0.17436 0.18570 0.18669 0.18981 0.19964 0.20717 0.20952 0.21243 0.21477 0.22960 0.23126 0.24188 0.24553 0.24914 0.25528 0.26051 0.26717 0.27222 0.27435 0.27892 0.28237 0.28579 0.28926 0.29456 0.29818 0.31675 0.32702 0.33610 0.36626 0.39071 0.42236 0.45169 0.46058 0.46513 0.49110 0.49675 0.51350 0.53255 0.53695 0.54230 0.54895 0.55897 0.56859 0.57280 0.58230 0.59309 0.61283 0.61946 0.63121 0.64559 0.65567 0.66302 0.66547 0.67955 0.92030 0.94428 0.94973 0.95977 0.96457 0.97810 0.98353 0.99954 1.00101 1.01804 1.02894 1.03955 1.04642 1.05119 1.05596 1.06587 1.07129 1.07745 1.08537 1.09328 1.09362 1.09916 1.10950 1.11760 1.13850 1.14514 1.18191 1.23719 1.24457 1.26405 1.27476 1.28449 1.29650 1.30417 1.30745 1.31755 1.32809 1.33599 1.34630 1.36088 1.38322 1.40030 1.40078 1.41176 1.42553 1.44952 1.45635 1.45986 1.47089 1.48405 1.51003 1.53834 1.54756 1.55714 1.57592 1.59252 1.60219 1.63133 1.65239 1.65469 1.67459 1.69361 1.71085 1.71311 1.74240 1.75835 1.77660 1.77972 1.80325 1.81118 1.84868 1.85560 2.01788 2.02916 2.03773 2.05186 2.06502 2.10331 2.18638 2.21074 2.27256 2.29796 2.33103 2.34414 2.35942 2.36405 2.39289 2.43371 2.46179 2.49223 2.53236 2.53972 2.59051 2.60632 2.62118 2.67083 2.68413 2.69463 2.71241 2.72756 2.73586 2.75318 2.75846 2.77371 2.80389 2.82445 2.84619 2.86690 3.06314 3.06778 3.07460 3.07680 3.09677 3.10392 3.11194 3.11582 3.11787 3.13114 3.14308 3.14417 3.14937 3.15744 3.16809 3.17878 3.18741 3.20518 3.30303 3.30665 3.31108 3.32202 3.32705 3.34432 3.35992 3.36910 3.38679 3.68459 3.69380 3.70693 3.71389 3.72326 3.72601 3.73953 3.75478 3.76687 3.89877 3.91094 3.91870 3.92171 3.92532 3.93063 3.94522 3.95511 3.96088 4.99975 5.00694 5.01197 5.01839 5.02414 5.02988 5.05694 5.07209 5.11753 5.35720 5.37545 5.40356 5.41234 5.44077 5.45892 5.47242 5.47757 5.50570 5.64499 5.65905 5.65940 5.67278 5.67895 5.69692 5.70687 5.73858 5.76230 49.87219 49.88903 49.91117 49.92045 49.92446 49.93194 49.93476 49.95596 49.97403 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 -0.770192 0.399444 0.352617 0.371442 0.353966 0.379783 -0.775673 0.356891 -0.692128 0.312958 0.418504 0.378915 -0.731282 0.380748 -0.725195 0.372916 -0.741949 0.371771 -0.722990 0.389502 0.333216 -0.748347 0.316115 0.412928 -0.699923 0.414094 0.291868 -0.00000 1.21723328e+00 2.40936923e-01 -1.30925573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0939 0.6124 -0.3328 3.1714 -64.4059 -63.3634 -63.5562 -10.3061 2.2771 -10.6862 -0.6307 0.4118 0.2189 -10.3061 2.2771 -10.6862 50.9571 18.8678 50.1124 -3.1001 19.4209 -69.5606 7.8449 -0.4981 -20.0376 11.2776 -1297.5585 -743.0896 -615.1029 -55.0298 8.7613 -105.5995 -92.5588 31.2019 -36.1567 -458.6705 -319.6658 -259.6682 -4.0557 -18.0783 1.2822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.326998 7.945E-9 1.098E-5 0.6753398,7.6332623,-8.3086021,-6.0175478,-4.4338899,2.2630024 C01 [X(H18O9)] 0.2627151 0.8312403 -0.8926753 -0.000000133 0.000005162 0.000002632 0.000005529 0.000001366 0.000000116 0.000014289 -0.000010128 0.000013045 0.000022907 -0.000021392 -0.000004898 0.000000127 0.000009375 -0.000018515 -0.000002057 -0.000001045 0.000006335 -0.000008638 0.000004590 0.000006279 0.000002042 0.000003068 -0.000006109 -0.000012085 -0.000006020 0.000003843 -0.000005380 -0.000000560 -0.000009143 0.000006309 0.000000651 -0.000004569 0.000010303 0.000003469 -0.000001346 -0.000014038 0.000000959 0.000013481 0.000012337 -0.000003361 0.000003366 -0.000032955 0.000011782 -0.000007812 0.000009462 0.000000278 0.000011913 0.000004046 0.000001820 0.000009000 0.000003272 0.000000409 0.000001046 -0.000007349 0.000012670 0.000015171 0.000014571 -0.000025144 -0.000024500 -0.000003887 -0.000006112 -0.000015555 -0.000009154 -0.000000216 0.000005376 -0.000001101 0.000008199 0.000008051 0.000007309 -0.000003716 -0.000001613 0.000027244 0.000022938 0.000001771 -0.000017252 -0.000010137 -0.000000944 -0.000025717 0.000001095 -0.000006421 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:.7208,-1.9894,-1.3702;1.3476,-1.3764,-.9102;1.2584,-2.6755,-1.7835;.0524,.8938,-2.3251;-1.7258,-1.2202,.296;1.7258,.0362,.7299;1.2216,2.1042,-1.5594;1.6913,2.8147,-2.0125;-.629,2.9642,.2752;-.2913,3.0027,1.1786;.6302,2.5344,-.8991;-1.1599,2.1387,.2292;-1.4431,-2.1524,.3845;-.6908,-2.2212,-.2385;-.6197,.2062,-2.5051;-.176,-.6303,-2.2601;2.2112,-.0973,-.114;1.9774,.6877,-.6486;-2.0011,.5821,-.1648;-1.5998,.4577,-1.0602;-2.941,.7418,-.3185;-.2212,-2.1912,2.8268;.4961,-2.836,2.7946;-.6709,-2.2595,1.9499;.732,.3322,2.2123;.4222,-.5593,2.4912;-.0518,.753,1.8362; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF27 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:.7208,-1.9894,-1.3702;1.3476,-1.3764,-.9102;1.2584,-2.6755,-1.7835;.0524,.8938,-2.3251;-1.7258,-1.2202,.296;1.7258,.0362,.7299;1.2216,2.1042,-1.5594;1.6913,2.8147,-2.0125;-.629,2.9642,.2752;-.2913,3.0027,1.1786;.6302,2.5344,-.8991;-1.1599,2.1387,.2292;-1.4431,-2.1524,.3845;-.6908,-2.2212,-.2385;-.6197,.2062,-2.5051;-.176,-.6303,-2.2601;2.2112,-.0973,-.114;1.9774,.6877,-.6486;-2.0011,.5821,-.1648;-1.5998,.4577,-1.0602;-2.941,.7418,-.3185;-.2212,-2.1911,2.8268;.4961,-2.836,2.7946;-.6709,-2.2595,1.9499;.732,.3322,2.2123;.4222,-.5593,2.4912;-.0518,.753,1.8362; Optimization 9Agua-solo CONF27 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/CONF27/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 4 5 5 6 6 7 7 7 9 9 9 12 13 13 15 15 17 19 19 22 22 22 25 25 2 3 14 16 17 7 15 13 19 17 25 8 11 18 10 11 12 19 14 24 16 20 18 20 21 23 24 26 26 27 0.9901 0.9647 1.8241 1.8556 1.7366 1.8489 0.9783 0.9781 1.8805 0.9826 1.8091 0.9647 0.9854 1.8459 0.9652 1.7746 0.9826 1.8127 0.9792 1.7488 0.9781 1.7639 0.9781 0.9891 0.9657 0.9651 0.9879 1.786 0.9841 0.9659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 14 7 4 4 4 8 8 11 10 10 11 5 5 14 4 4 16 1 2 2 6 5 5 5 12 12 20 23 23 24 6 6 26 1 1 1 1 1 1 4 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 14 16 14 16 16 15 8 11 18 11 18 18 11 12 12 14 24 24 16 20 20 15 6 18 18 12 20 21 20 21 21 24 26 26 26 27 27 106.6565 106.2793 94.3202 127.3523 125.7888 90.9506 166.1319 126.5525 100.587 87.7596 106.5839 126.6965 104.4824 112.3806 105.4474 98.5609 103.3742 105.488 103.0624 104.086 97.5168 99.7209 164.9669 104.3699 102.8063 104.0255 134.5705 92.3993 109.8807 96.6882 110.1332 105.7626 105.2171 109.6615 93.4646 104.8903 101.4185 104.4509 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 13 17 7 9 1 7 15 13 22 1 13 17 7 9 1 7 15 13 22 2 5 6 11 12 14 18 20 24 26 2 5 6 11 12 14 18 20 24 26 17 19 25 9 19 13 17 19 22 25 17 19 25 9 19 13 17 19 22 25 4 2 5 5 4 9 5 6 6 1 4 2 5 5 4 9 5 6 6 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.2822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.9798 177.1472 167.4356 169.4148 168.6363 169.7693 170.0375 174.4665 174.9004 174.4895 174.9823 183.2842 182.5735 182.0559 179.9551 182.125 179.8965 174.8855 176.6795 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 3 3 16 16 3 3 14 14 16 16 2 3 14 15 15 15 7 7 4 4 8 8 18 18 4 4 8 8 11 11 10 10 10 11 11 11 14 14 14 24 24 24 5 5 14 14 4 4 4 16 16 16 2 2 18 18 4 20 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 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45.1988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00019 0.00036 0.00048 0.00086 0.00108 0.00166 0.00180 0.00230 0.00278 0.00323 0.00345 0.00371 0.00391 0.00437 0.00494 0.00578 0.00628 0.00706 0.00749 0.00802 0.00818 0.00865 0.00904 0.00929 0.00966 0.01017 0.01047 0.01080 0.01139 0.01201 0.01237 0.01274 0.01302 0.01350 0.01440 0.01489 0.01526 0.01562 0.01635 0.01722 0.01851 0.01896 0.01944 0.02018 0.02139 0.02312 0.02827 0.03439 0.04229 0.04405 0.04957 0.04985 0.05280 0.05597 0.06078 0.06618 0.15873 0.35444 0.38448 0.42220 0.42936 0.43524 0.43971 0.44204 0.44963 0.45641 0.46457 0.46673 0.48629 0.52525 0.52612 0.52632 0.52827 0.52839 0.54143 Angle between quadratic step and forces= 75.02 degrees. 1 2 3 0.00113346 0.00000104 0.00000000 0.00000122 0.00000029 0.00000029 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 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 1.87104 1.82297 3.44699 3.50657 3.28173 3.49397 1.84863 1.84835 3.55368 1.85676 3.41874 1.82311 1.86210 3.48825 1.82402 3.35347 1.85679 3.42550 1.85047 3.30466 1.84828 3.33330 1.84834 1.86915 1.82488 1.82377 1.86685 3.37503 1.85961 1.82532 1.86151 1.85492 1.64620 2.22272 2.19543 1.58739 2.89955 2.20876 1.75558 1.53169 1.86024 2.21127 1.82356 1.96141 1.84040 1.72021 1.80422 1.84111 1.79878 1.81664 1.70199 1.74046 2.87922 1.82160 1.79431 1.81559 2.34870 1.61267 1.91778 1.68753 1.92219 1.84591 1.83638 1.91395 1.63126 1.83068 1.77009 1.82301 2.98944 2.94925 3.09180 2.92230 2.95685 2.94326 2.96303 2.96771 3.04501 3.05259 3.04542 3.05402 3.19891 3.18651 3.17748 3.14081 3.17868 3.13979 3.05233 3.08364 1.15380 -0.72326 -2.90913 1.49699 -0.48724 -2.36430 -2.38579 2.02961 0.06921 -1.79857 1.65166 -0.21612 -0.69498 -2.68694 1.16212 -2.91497 -0.82054 1.00015 -1.27828 0.50276 2.30527 0.40624 -1.65995 2.72421 0.76376 -1.13527 0.13885 -1.71832 -2.23197 2.19404 1.88245 0.02528 -0.72445 -2.40601 1.98934 1.28183 -0.39973 -2.28756 -1.25365 0.45443 2.31246 0.59229 2.30036 -2.12479 -2.56987 -0.64394 -0.69818 1.22774 -2.12930 0.22218 2.20540 -0.29654 2.05494 -2.24502 0.63566 -1.25094 2.49331 0.60672 0.97831 -0.77329 0.82346 2.65204 -1.03971 0.78887 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00011 0.00067 0.00016 0.00013 0.00003 0.00002 -0.00018 0.00001 -0.00004 0.00001 -0.00003 0.00060 -0.00001 0.00044 -0.00002 -0.00022 0.00005 0.00022 -0.00002 -0.00101 -0.00002 0.00011 0.00001 0.00000 -0.00001 0.00039 0.00003 0.00004 -0.00010 0.00007 0.00012 -0.00160 0.00233 -0.00050 -0.00006 -0.00081 0.00067 -0.00016 -0.00000 0.00055 -0.00015 -0.00013 -0.00002 -0.00039 -0.00003 0.00154 -0.00125 -0.00016 0.00021 0.00005 -0.00046 -0.00061 -0.00003 0.00003 -0.00093 -0.00053 0.00011 0.00064 0.00075 -0.00007 0.00001 -0.00064 -0.00071 -0.00032 -0.00011 -0.00025 0.00025 0.00015 -0.00022 -0.00019 0.00034 0.00030 -0.00028 0.00057 -0.00008 -0.00021 0.00001 0.00001 -0.00016 -0.00015 -0.00001 -0.00017 0.00009 -0.00043 0.00013 -0.00062 -0.00014 -0.00158 -0.00176 -0.00321 -0.00015 -0.00160 0.00270 0.00281 0.00041 0.00052 -0.00004 0.00007 0.00163 0.00071 0.00166 0.00431 0.00443 0.00426 -0.00401 -0.00393 -0.00158 -0.00129 -0.00212 -0.00184 -0.00151 -0.00122 -0.00051 0.00018 0.00044 0.00114 0.00014 0.00084 0.00160 0.00174 0.00136 0.00131 0.00145 0.00107 -0.00044 -0.00012 -0.00040 -0.00148 -0.00116 -0.00144 0.00210 0.00115 0.00215 0.00121 0.00059 -0.00032 0.00062 0.00050 -0.00042 0.00052 0.00132 0.00172 0.00110 0.00150 -0.00163 -0.00183 -0.00230 -0.00269 -0.00189 -0.00228 -0.00001 0.00002 -0.00011 0.00067 0.00016 0.00013 0.00003 0.00002 -0.00018 0.00001 -0.00004 0.00001 -0.00003 0.00060 -0.00001 0.00044 -0.00002 -0.00022 0.00005 0.00022 -0.00002 -0.00101 -0.00002 0.00011 0.00001 0.00000 -0.00001 0.00040 0.00003 0.00004 -0.00010 0.00007 0.00012 -0.00160 0.00234 -0.00050 -0.00006 -0.00081 0.00067 -0.00016 -0.00000 0.00055 -0.00015 -0.00013 -0.00001 -0.00039 -0.00003 0.00154 -0.00125 -0.00016 0.00021 0.00005 -0.00046 -0.00061 -0.00003 0.00003 -0.00093 -0.00053 0.00011 0.00064 0.00075 -0.00007 0.00001 -0.00064 -0.00071 -0.00032 -0.00011 -0.00025 0.00025 0.00015 -0.00022 -0.00019 0.00034 0.00030 -0.00028 0.00056 -0.00008 -0.00021 0.00001 0.00001 -0.00016 -0.00015 -0.00001 -0.00017 0.00009 -0.00043 0.00013 -0.00062 -0.00014 -0.00158 -0.00176 -0.00321 -0.00015 -0.00160 0.00270 0.00281 0.00041 0.00052 -0.00004 0.00006 0.00163 0.00071 0.00166 0.00431 0.00443 0.00426 -0.00400 -0.00393 -0.00158 -0.00129 -0.00212 -0.00184 -0.00151 -0.00122 -0.00051 0.00018 0.00044 0.00114 0.00014 0.00084 0.00160 0.00174 0.00136 0.00131 0.00145 0.00107 -0.00044 -0.00012 -0.00040 -0.00148 -0.00116 -0.00144 0.00210 0.00115 0.00215 0.00120 0.00059 -0.00032 0.00062 0.00050 -0.00042 0.00052 0.00132 0.00172 0.00110 0.00150 -0.00163 -0.00183 -0.00230 -0.00269 -0.00189 -0.00228 1.87103 1.82298 3.44687 3.50723 3.28189 3.49410 1.84867 1.84837 3.55349 1.85677 3.41869 1.82312 1.86207 3.48885 1.82402 3.35392 1.85677 3.42528 1.85052 3.30488 1.84825 3.33230 1.84831 1.86926 1.82489 1.82378 1.86684 3.37543 1.85964 1.82537 1.86141 1.85499 1.64632 2.22112 2.19776 1.58689 2.89949 2.20795 1.75625 1.53153 1.86024 2.21182 1.82341 1.96128 1.84039 1.71982 1.80419 1.84265 1.79753 1.81648 1.70220 1.74051 2.87876 1.82099 1.79428 1.81562 2.34777 1.61214 1.91789 1.68817 1.92294 1.84584 1.83639 1.91331 1.63056 1.83036 1.76998 1.82276 2.98969 2.94940 3.09158 2.92211 2.95718 2.94356 2.96275 2.96828 3.04493 3.05238 3.04542 3.05403 3.19875 3.18636 3.17746 3.14064 3.17877 3.13935 3.05246 3.08302 1.15366 -0.72484 -2.91090 1.49378 -0.48739 -2.36589 -2.38309 2.03243 0.06962 -1.79805 1.65161 -0.21606 -0.69336 -2.68624 1.16378 -2.91066 -0.81611 1.00440 -1.28229 0.49883 2.30369 0.40495 -1.66207 2.72237 0.76225 -1.13650 0.13834 -1.71814 -2.23153 2.19518 1.88259 0.02612 -0.72285 -2.40427 1.99071 1.28314 -0.39828 -2.28648 -1.25409 0.45430 2.31205 0.59081 2.29920 -2.12624 -2.56777 -0.64279 -0.69603 1.22895 -2.12871 0.22185 2.20602 -0.29604 2.05452 -2.24450 0.63698 -1.24921 2.49441 0.60822 0.97668 -0.77512 0.82115 2.64935 -1.04161 0.78659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.006276 0.001134 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.133619e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 607.1428291788 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) -0.0261276849 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.990113 0.000000 0.964672 1.567949 0.000000 3.109893 2.972119 3.806293 0.000000 3.058357 3.305276 3.917580 3.808027 0.000000 3.086024 2.197321 3.726815 3.587343 3.698683 0.000000 4.128465 3.542874 4.785129 1.848930 4.814701 3.125990 0.000000 4.943107 4.347290 5.512089 2.544394 5.769426 3.904116 0.964748 0.000000 5.391452 4.914586 6.293443 3.393027 4.325813 3.784907 2.744150 3.261855 0.000000 5.695821 5.121133 6.589280 4.103894 4.546397 3.615359 3.254731 3.761552 0.965232 0.000000 4.549142 3.976046 5.321657 2.249221 4.590778 3.177240 0.985383 1.563453 1.774582 2.320603 0.000000 4.809998 4.465583 5.751140 3.089311 3.406871 3.605351 2.978575 3.689365 0.982571 1.549949 2.152605 0.000000 2.790774 3.172820 3.503205 4.342608 0.978103 3.866710 5.385036 6.343740 5.182124 5.341570 5.283166 4.303210 0.000000 1.824067 2.306529 2.528437 3.822223 1.535793 3.445824 4.910314 5.846548 5.211134 5.427421 4.979602 4.409871 0.979227 0.000000 2.811658 2.986421 3.514557 0.978254 3.332246 3.999456 2.808473 3.519720 3.916242 4.636627 3.092273 3.391556 3.819794 3.321805 0.000000 1.855596 2.168033 2.543120 1.542506 3.046867 3.605730 3.149918 3.926419 4.421961 5.003720 3.538028 3.851233 3.304033 2.623503 0.978067 0.000000 2.716539 1.736619 3.216005 3.245307 4.114423 0.982555 2.813395 3.514923 4.194171 4.188500 3.168861 4.059727 4.222079 3.598345 3.718036 3.254048 0.000000 3.044121 2.173827 3.621654 2.561067 4.271510 1.545286 1.845904 2.542925 3.581834 3.720941 2.299587 3.566305 4.564384 3.968526 3.228581 2.995232 0.978098 0.000000 3.933742 3.950338 4.884320 2.996842 1.880524 3.871503 3.827258 4.693904 2.784021 3.253849 3.357690 1.812696 2.844370 3.095226 2.743449 3.031719 4.267027 4.009226 0.000000 3.386631 3.474679 4.302224 2.125986 2.161123 3.800234 3.304632 4.158591 3.001410 3.633409 3.051427 2.163759 2.987363 2.945767 1.763908 2.156523 3.965703 3.608138 0.989114 0.000000 4.687709 4.819677 5.608887 3.606955 2.388310 4.834913 4.552309 5.350230 3.261386 3.791244 4.037743 2.328834 3.333833 3.721431 3.233654 3.646648 5.224079 4.929788 0.965685 1.558796 0.000000 4.306222 4.134058 4.866149 6.011218 3.100273 3.626197 6.306449 7.220521 5.766735 5.449599 6.077643 5.135804 2.731192 3.101269 5.859660 5.321233 4.353052 5.019995 4.450713 4.901643 5.088506 0.000000 4.255960 4.071985 4.643950 6.349819 3.713583 3.744975 6.624932 7.514501 6.423092 6.109212 6.519362 5.837061 3.168032 3.314626 6.211835 5.555824 4.347615 5.144543 5.165034 5.486427 5.857148 0.965099 0.000000 3.610161 3.610350 4.223027 5.361223 2.219985 3.535996 5.910957 6.857775 5.485800 5.332012 5.726331 4.748073 1.748752 2.188853 5.092091 4.541332 4.152273 4.738360 3.783663 4.160153 4.393981 0.987894 1.551725 0.000000 4.269006 3.612218 5.028925 4.622317 3.481785 1.809117 4.195937 4.993232 3.540152 3.041022 3.813230 3.282628 3.774252 3.814516 4.908882 4.664073 2.789956 3.140413 3.630855 4.020268 4.479272 2.766481 3.229860 2.958708 0.000000 4.128589 3.618503 4.842650 5.044351 3.141628 2.270736 4.913328 5.768690 4.293125 3.862640 4.594316 3.859903 3.233533 3.384126 5.160892 4.789386 3.193840 3.719119 3.772232 4.211354 4.571516 1.785990 2.298057 2.092592 0.984063 0.000000 4.289353 3.746347 5.154953 4.164994 3.011240 2.213099 3.870098 4.701238 2.767576 2.356102 3.334663 2.393822 3.533264 3.682128 4.412270 4.325335 3.105992 3.208769 2.798698 3.297335 3.604152 3.110945 3.754941 3.077548 0.965920 1.541359 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:-.7208,2.3013,-.6584;-.4359,1.6057,-1.3028;-.9786,3.0714,-1.1789;2.0937,1.3224,.2317;-1.3154,.362,1.6305;-.2227,-.5265,-1.7895;2.7331,.0595,-.9578;3.6159,.0308,-1.3458;2.1709,-2.0336,.7254;1.7057,-2.7626,.2966;2.635,-.7609,-.4209;1.4818,-1.5393,1.2217;-2.09,.8594,1.2998;-1.7073,1.4454,.615;1.5803,1.8344,.8884;.8068,2.1589,.3853;.2112,.2595,-2.1888;1.1333,.2107,-1.8661;.378,-.3509,2.0311;.8413,.4662,1.7211;.5052,-.3775,2.988;-3.4325,-1.0085,-.1727;-3.8628,-.5584,-.91;-3.0177,-.2897,.3634;-.9492,-1.952,-.9452;-1.8601,-1.6667,-.7056;-.4666,-1.9451,-.1085; 0.8520354 0.5999135 0.5484728 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= 1.68D-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 -688.326997994438 -688.326997994 1 6.859505016072e+02 -2.840987739494e+03 8.595839164460e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8229 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952189. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.92D+01 1.34D+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= 1.33D+00 1.44D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.31D-02 1.30D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.60D-05 4.97D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 4.88D-08 1.91D-05. 46 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.10D-11 6.55D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.67D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 455 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.594 -1.110 99.835 -0.985 -0.895 96.578 94.233 -1.369 92.359 -0.249 -1.355 90.290 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3701.700S Sat Oct 1 12:08:45 2022 -19.13043 -19.12922 -19.12691 -19.12629 -19.12181 -19.12124 -19.11621 -19.11469 -19.11326 -1.02908 -1.02011 -1.01833 -1.01603 -1.00796 -1.00723 -1.00023 -0.99439 -0.99148 -0.54586 -0.53995 -0.53664 -0.53227 -0.52995 -0.52591 -0.52278 -0.52159 -0.52083 -0.44048 -0.42545 -0.42034 -0.40684 -0.40327 -0.39309 -0.38987 -0.38737 -0.36941 -0.32911 -0.32872 -0.32646 -0.32624 -0.32284 -0.32072 -0.31870 -0.31495 -0.31421 0.00151 0.03839 0.04348 0.05263 0.07028 0.08594 0.09497 0.09868 0.10505 0.11734 0.12626 0.13352 0.14024 0.14423 0.14959 0.15508 0.16145 0.16966 0.17436 0.18570 0.18669 0.18981 0.19964 0.20717 0.20952 0.21243 0.21477 0.22960 0.23126 0.24188 0.24553 0.24914 0.25528 0.26051 0.26717 0.27222 0.27435 0.27892 0.28237 0.28579 0.28926 0.29456 0.29818 0.31675 0.32702 0.33610 0.36626 0.39071 0.42236 0.45169 0.46058 0.46513 0.49110 0.49675 0.51350 0.53255 0.53695 0.54230 0.54895 0.55897 0.56859 0.57280 0.58230 0.59309 0.61283 0.61946 0.63121 0.64559 0.65567 0.66302 0.66547 0.67955 0.92030 0.94428 0.94973 0.95977 0.96457 0.97810 0.98353 0.99954 1.00101 1.01804 1.02894 1.03955 1.04642 1.05119 1.05596 1.06588 1.07129 1.07745 1.08537 1.09328 1.09362 1.09916 1.10950 1.11760 1.13850 1.14514 1.18191 1.23719 1.24457 1.26405 1.27476 1.28449 1.29650 1.30417 1.30745 1.31755 1.32809 1.33599 1.34630 1.36088 1.38322 1.40030 1.40078 1.41176 1.42553 1.44952 1.45635 1.45986 1.47089 1.48405 1.51003 1.53834 1.54756 1.55714 1.57592 1.59252 1.60219 1.63133 1.65239 1.65469 1.67459 1.69361 1.71085 1.71311 1.74240 1.75835 1.77660 1.77972 1.80325 1.81118 1.84868 1.85560 2.01788 2.02916 2.03773 2.05186 2.06502 2.10331 2.18638 2.21074 2.27256 2.29796 2.33103 2.34414 2.35942 2.36405 2.39289 2.43371 2.46179 2.49223 2.53236 2.53972 2.59051 2.60632 2.62118 2.67083 2.68413 2.69463 2.71241 2.72756 2.73586 2.75318 2.75846 2.77371 2.80389 2.82445 2.84619 2.86690 3.06314 3.06778 3.07461 3.07680 3.09677 3.10392 3.11194 3.11583 3.11787 3.13114 3.14308 3.14417 3.14937 3.15744 3.16809 3.17878 3.18741 3.20518 3.30303 3.30665 3.31108 3.32202 3.32705 3.34432 3.35992 3.36910 3.38679 3.68459 3.69380 3.70693 3.71389 3.72326 3.72601 3.73953 3.75478 3.76687 3.89877 3.91094 3.91870 3.92171 3.92532 3.93063 3.94522 3.95511 3.96088 4.99975 5.00694 5.01197 5.01839 5.02414 5.02988 5.05694 5.07209 5.11754 5.35720 5.37545 5.40356 5.41234 5.44077 5.45892 5.47242 5.47757 5.50570 5.64499 5.65905 5.65940 5.67278 5.67895 5.69692 5.70687 5.73858 5.76230 49.87219 49.88904 49.91117 49.92045 49.92446 49.93194 49.93476 49.95596 49.97403 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 -0.770191 0.399444 0.352617 0.371442 0.353966 0.379783 -0.775672 0.356891 -0.692127 0.312958 0.418503 0.378914 -0.731282 0.380748 -0.725195 0.372916 -0.741950 0.371771 -0.722988 0.389502 0.333215 -0.748347 0.316115 0.412928 -0.699923 0.414094 0.291868 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 -0.018130 -0.000278 -0.000255 0.003432 0.019163 0.009604 -0.000271 -0.019305 0.006039 0.00000 1.21723324e+00 2.40936612e-01 -1.30925440e-01 1.01593600e+02 -1.11007589e+00 9.98350605e+01 -9.85068380e-01 -8.95488246e-01 9.65777731e+01 -0.0003 0.0002 0.0008 12.8365 14.3543 17.6688 37.1736 54.8436 61.9347 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 35.9462 54.7729 61.6676 66.4284 70.3744 78.0178 79.4598 108.4946 124.2691 162.8277 167.5874 172.6969 191.1096 201.5067 204.3208 214.6845 224.1362 231.6177 234.4238 239.8688 244.4809 247.1684 255.4514 267.2262 306.2128 326.6614 336.9124 419.4714 426.0599 442.0411 460.1582 480.8205 513.0950 558.1371 570.0594 596.3734 620.1919 641.2702 651.5903 670.6020 696.0131 705.6562 755.6462 756.4388 793.3080 836.7299 881.6996 913.8550 1596.8230 1604.3721 1608.6505 1623.6422 1630.2755 1648.2074 1659.2114 1664.9865 1677.3388 3272.5425 3298.6958 3314.9138 3375.8120 3406.6614 3456.6194 3460.8604 3515.3837 3529.1515 3549.3738 3556.6032 3566.9307 3823.7153 3827.0231 3828.1261 3835.5743 3835.7148 3841.5160 5.0546 6.2993 6.2960 5.8002 6.5005 6.3419 6.4449 7.1310 6.6571 1.9394 4.8143 2.7531 5.6699 6.1258 5.8512 4.4641 2.6906 4.0129 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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:.7208,-1.9894,-1.3702;1.3476,-1.3764,-.9102;1.2584,-2.6755,-1.7835;.0524,.8938,-2.3251;-1.7258,-1.2202,.296;1.7258,.0362,.7299;1.2216,2.1042,-1.5594;1.6913,2.8147,-2.0125;-.629,2.9642,.2752;-.2913,3.0027,1.1786;.6302,2.5344,-.8991;-1.1599,2.1387,.2292;-1.4431,-2.1524,.3845;-.6908,-2.2212,-.2385;-.6197,.2062,-2.5051;-.176,-.6303,-2.2601;2.2112,-.0973,-.114;1.9774,.6877,-.6486;-2.0011,.5821,-.1648;-1.5998,.4577,-1.0602;-2.941,.7418,-.3185;-.2212,-2.1912,2.8268;.4961,-2.836,2.7946;-.6709,-2.2595,1.9499;.732,.3322,2.2123;.4222,-.5593,2.4912;-.0518,.753,1.8362; 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:.7208,-1.9894,-1.3702;1.3476,-1.3764,-.9102;1.2584,-2.6755,-1.7835;.0524,.8938,-2.3251;-1.7258,-1.2202,.296;1.7258,.0362,.7299;1.2216,2.1042,-1.5594;1.6913,2.8147,-2.0125;-.629,2.9642,.2752;-.2913,3.0027,1.1786;.6302,2.5344,-.8991;-1.1599,2.1387,.2292;-1.4431,-2.1524,.3845;-.6908,-2.2212,-.2385;-.6197,.2062,-2.5051;-.176,-.6303,-2.2601;2.2112,-.0973,-.114;1.9774,.6877,-.6486;-2.0011,.5821,-.1648;-1.5998,.4577,-1.0602;-2.941,.7418,-.3185;-.2212,-2.1911,2.8268;.4961,-2.836,2.7946;-.6709,-2.2595,1.9499;.732,.3322,2.2123;.4222,-.5593,2.4912;-.0518,.753,1.8362; 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 CONF27 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 45 607.1428291788 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) -0.0261276849 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990113 0.000000 0.964672 1.567949 0.000000 3.109893 2.972119 3.806293 0.000000 3.058357 3.305276 3.917580 3.808027 0.000000 3.086024 2.197321 3.726815 3.587343 3.698683 0.000000 4.128465 3.542874 4.785129 1.848930 4.814701 3.125990 0.000000 4.943107 4.347290 5.512089 2.544394 5.769426 3.904116 0.964748 0.000000 5.391452 4.914586 6.293443 3.393027 4.325813 3.784907 2.744150 3.261855 0.000000 5.695821 5.121133 6.589280 4.103894 4.546397 3.615359 3.254731 3.761552 0.965232 0.000000 4.549142 3.976046 5.321657 2.249221 4.590778 3.177240 0.985383 1.563453 1.774582 2.320603 0.000000 4.809998 4.465583 5.751140 3.089311 3.406871 3.605351 2.978575 3.689365 0.982571 1.549949 2.152605 0.000000 2.790774 3.172820 3.503205 4.342608 0.978103 3.866710 5.385036 6.343740 5.182124 5.341570 5.283166 4.303210 0.000000 1.824067 2.306529 2.528437 3.822223 1.535793 3.445824 4.910314 5.846548 5.211134 5.427421 4.979602 4.409871 0.979227 0.000000 2.811658 2.986421 3.514557 0.978254 3.332246 3.999456 2.808473 3.519720 3.916242 4.636627 3.092273 3.391556 3.819794 3.321805 0.000000 1.855596 2.168033 2.543120 1.542506 3.046867 3.605730 3.149918 3.926419 4.421961 5.003720 3.538028 3.851233 3.304033 2.623503 0.978067 0.000000 2.716539 1.736619 3.216005 3.245307 4.114423 0.982555 2.813395 3.514923 4.194171 4.188500 3.168861 4.059727 4.222079 3.598345 3.718036 3.254048 0.000000 3.044121 2.173827 3.621654 2.561067 4.271510 1.545286 1.845904 2.542925 3.581834 3.720941 2.299587 3.566305 4.564384 3.968526 3.228581 2.995232 0.978098 0.000000 3.933742 3.950338 4.884320 2.996842 1.880524 3.871503 3.827258 4.693904 2.784021 3.253849 3.357690 1.812696 2.844370 3.095226 2.743449 3.031719 4.267027 4.009226 0.000000 3.386631 3.474679 4.302224 2.125986 2.161123 3.800234 3.304632 4.158591 3.001410 3.633409 3.051427 2.163759 2.987363 2.945767 1.763908 2.156523 3.965703 3.608138 0.989114 0.000000 4.687709 4.819677 5.608887 3.606955 2.388310 4.834913 4.552309 5.350230 3.261386 3.791244 4.037743 2.328834 3.333833 3.721431 3.233654 3.646648 5.224079 4.929788 0.965685 1.558796 0.000000 4.306222 4.134058 4.866149 6.011218 3.100273 3.626197 6.306449 7.220521 5.766735 5.449599 6.077643 5.135804 2.731192 3.101269 5.859660 5.321233 4.353052 5.019995 4.450713 4.901643 5.088506 0.000000 4.255960 4.071985 4.643950 6.349819 3.713583 3.744975 6.624932 7.514501 6.423092 6.109212 6.519362 5.837061 3.168032 3.314626 6.211835 5.555824 4.347615 5.144543 5.165034 5.486427 5.857148 0.965099 0.000000 3.610161 3.610350 4.223027 5.361223 2.219985 3.535996 5.910957 6.857775 5.485800 5.332012 5.726331 4.748073 1.748752 2.188853 5.092091 4.541332 4.152273 4.738360 3.783663 4.160153 4.393981 0.987894 1.551725 0.000000 4.269006 3.612218 5.028925 4.622317 3.481785 1.809117 4.195937 4.993232 3.540152 3.041022 3.813230 3.282628 3.774252 3.814516 4.908882 4.664073 2.789956 3.140413 3.630855 4.020268 4.479272 2.766481 3.229860 2.958708 0.000000 4.128589 3.618503 4.842650 5.044351 3.141628 2.270736 4.913328 5.768690 4.293125 3.862640 4.594316 3.859903 3.233533 3.384126 5.160892 4.789386 3.193840 3.719119 3.772232 4.211354 4.571516 1.785990 2.298057 2.092592 0.984063 0.000000 4.289353 3.746347 5.154953 4.164994 3.011240 2.213099 3.870098 4.701238 2.767576 2.356102 3.334663 2.393822 3.533264 3.682128 4.412270 4.325335 3.105992 3.208769 2.798698 3.297335 3.604152 3.110945 3.754941 3.077548 0.965920 1.541359 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:-.7208,2.3013,-.6584;-.4359,1.6057,-1.3028;-.9786,3.0714,-1.1789;2.0937,1.3224,.2317;-1.3154,.362,1.6305;-.2227,-.5265,-1.7895;2.7331,.0595,-.9578;3.6159,.0308,-1.3458;2.1709,-2.0336,.7254;1.7057,-2.7626,.2966;2.635,-.7609,-.4209;1.4818,-1.5393,1.2217;-2.09,.8594,1.2998;-1.7073,1.4454,.615;1.5803,1.8344,.8884;.8068,2.1589,.3853;.2112,.2595,-2.1888;1.1333,.2107,-1.8661;.378,-.3509,2.0311;.8413,.4662,1.7211;.5052,-.3775,2.988;-3.4325,-1.0085,-.1727;-3.8628,-.5584,-.91;-3.0177,-.2897,.3634;-.9492,-1.952,-.9452;-1.8601,-1.6667,-.7056;-.4666,-1.9451,-.1085; 0.8520354 0.5999135 0.5484728 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= 1.68D-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 -688.326997994435 -688.326997994 1 6.859505552049e+02 -2.840987754018e+03 8.595838773724e+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. PT63.700S Sat Oct 1 12:08:54 2022 -19.13043 -19.12923 -19.12691 -19.12630 -19.12181 -19.12124 -19.11621 -19.11469 -19.11326 -1.02908 -1.02011 -1.01833 -1.01603 -1.00796 -1.00723 -1.00023 -0.99439 -0.99148 -0.54586 -0.53995 -0.53665 -0.53227 -0.52995 -0.52591 -0.52278 -0.52159 -0.52083 -0.44048 -0.42545 -0.42034 -0.40684 -0.40327 -0.39309 -0.38987 -0.38737 -0.36941 -0.32911 -0.32872 -0.32646 -0.32624 -0.32284 -0.32072 -0.31870 -0.31495 -0.31421 0.00151 0.03839 0.04348 0.05263 0.07028 0.08594 0.09497 0.09868 0.10505 0.11734 0.12626 0.13352 0.14024 0.14423 0.14959 0.15508 0.16145 0.16966 0.17436 0.18570 0.18669 0.18981 0.19964 0.20717 0.20952 0.21243 0.21477 0.22960 0.23126 0.24188 0.24553 0.24914 0.25528 0.26051 0.26717 0.27222 0.27435 0.27892 0.28237 0.28579 0.28926 0.29456 0.29818 0.31675 0.32702 0.33610 0.36626 0.39071 0.42236 0.45169 0.46058 0.46513 0.49110 0.49675 0.51350 0.53255 0.53695 0.54230 0.54895 0.55897 0.56859 0.57280 0.58230 0.59309 0.61283 0.61946 0.63121 0.64559 0.65567 0.66302 0.66547 0.67955 0.92030 0.94428 0.94973 0.95977 0.96457 0.97810 0.98353 0.99954 1.00101 1.01804 1.02894 1.03955 1.04642 1.05119 1.05596 1.06587 1.07129 1.07745 1.08537 1.09328 1.09362 1.09916 1.10950 1.11760 1.13850 1.14514 1.18191 1.23719 1.24457 1.26405 1.27476 1.28449 1.29650 1.30417 1.30745 1.31755 1.32809 1.33599 1.34630 1.36088 1.38322 1.40030 1.40078 1.41176 1.42553 1.44952 1.45635 1.45986 1.47089 1.48405 1.51003 1.53834 1.54756 1.55714 1.57592 1.59252 1.60219 1.63133 1.65239 1.65469 1.67459 1.69361 1.71085 1.71311 1.74240 1.75835 1.77660 1.77972 1.80325 1.81118 1.84868 1.85560 2.01788 2.02916 2.03773 2.05186 2.06502 2.10331 2.18638 2.21074 2.27256 2.29796 2.33103 2.34414 2.35942 2.36405 2.39289 2.43371 2.46179 2.49223 2.53236 2.53972 2.59051 2.60632 2.62118 2.67083 2.68413 2.69463 2.71241 2.72756 2.73586 2.75318 2.75846 2.77371 2.80389 2.82445 2.84619 2.86690 3.06314 3.06778 3.07460 3.07680 3.09677 3.10392 3.11194 3.11582 3.11787 3.13114 3.14307 3.14417 3.14937 3.15744 3.16809 3.17878 3.18741 3.20518 3.30303 3.30665 3.31108 3.32202 3.32704 3.34432 3.35992 3.36910 3.38679 3.68459 3.69380 3.70693 3.71389 3.72326 3.72601 3.73953 3.75478 3.76687 3.89877 3.91094 3.91870 3.92171 3.92532 3.93063 3.94522 3.95511 3.96088 4.99975 5.00694 5.01197 5.01839 5.02414 5.02988 5.05694 5.07209 5.11753 5.35720 5.37545 5.40356 5.41234 5.44077 5.45892 5.47242 5.47757 5.50570 5.64499 5.65905 5.65940 5.67278 5.67895 5.69692 5.70687 5.73858 5.76230 49.87219 49.88903 49.91117 49.92045 49.92446 49.93194 49.93476 49.95596 49.97403 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 -0.770192 0.399445 0.352617 0.371442 0.353966 0.379783 -0.775673 0.356891 -0.692128 0.312958 0.418504 0.378915 -0.731282 0.380748 -0.725194 0.372916 -0.741949 0.371770 -0.722991 0.389503 0.333216 -0.748347 0.316115 0.412927 -0.699923 0.414094 0.291868 -0.00000 3.0939 0.6124 -0.3328 3.1714 -64.4059 -63.3634 -63.5562 -10.3061 2.2771 -10.6862 -0.6307 0.4118 0.2189 -10.3061 2.2771 -10.6862 50.9571 18.8678 50.1124 -3.1001 19.4209 -69.5606 7.8450 -0.4981 -20.0376 11.2776 -1297.5582 -743.0894 -615.1027 -55.0298 8.7613 -105.5995 -92.5589 31.2020 -36.1568 -458.6705 -319.6657 -259.6682 -4.0557 -18.0783 1.2822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.326998 RMSD=9.953e-09 Dipole=0.2627151,0.8312403,-0.8926756 Quadrupole=0.6753406,7.6332597,-8.3086003,-6.0175477,-4.4338878,2.2630013 PG=C01 [X(H18O9)] 0 0.7207913819 -1.9894064995 -1.3702344251 0 1.3476134895 -1.3764028788 -0.9101855669 0 1.2583732992 -2.6755421686 -1.7835339559 0 0.0523933724 0.8937897134 -2.3251481257 0 -1.7257607036 -1.2202005375 0.2959749472 0 1.7258335335 0.0361794561 0.7298689013 0 1.2216436439 2.1041950036 -1.5594366526 0 1.691329155 2.8147455531 -2.0124850793 0 -0.6290196414 2.9642214842 0.275163853 0 -0.291348712 3.002735149 1.1785838274 0 0.6301617149 2.5343621896 -0.8990699744 0 -1.1598783225 2.1386801396 0.2291589806 0 -1.4431398903 -2.1523841576 0.3845479317 0 -0.6908442506 -2.2211650933 -0.2385135854 0 -0.6197302753 0.206152887 -2.5051103369 0 -0.1759959041 -0.6303281313 -2.2601308354 0 2.211183213 -0.0972994373 -0.1139518127 0 1.9774251331 0.6876781063 -0.6485940147 0 -2.0011048555 0.5820844073 -0.1648133003 0 -1.5997668932 0.4576703907 -1.0602437642 0 -2.941000474 0.7418477584 -0.3185017697 0 -0.2212171446 -2.1911501347 2.8268438717 0 0.4961021299 -2.8359995016 2.7946175612 0 -0.6709423364 -2.2595180515 1.9499129533 0 0.7320155449 0.3321629061 2.2123071317 0 0.4222390845 -0.5592565699 2.4912141723 0 -0.0518442999 0.7529691413 1.8361596678 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:.7208,-1.9894,-1.3702;1.3476,-1.3764,-.9102;1.2584,-2.6755,-1.7835;.0524,.8938,-2.3251;-1.7258,-1.2202,.296;1.7258,.0362,.7299;1.2216,2.1042,-1.5594;1.6913,2.8147,-2.0125;-.629,2.9642,.2752;-.2913,3.0027,1.1786;.6302,2.5344,-.8991;-1.1599,2.1387,.2292;-1.4431,-2.1524,.3845;-.6908,-2.2212,-.2385;-.6197,.2062,-2.5051;-.176,-.6303,-2.2601;2.2112,-.0973,-.114;1.9774,.6877,-.6486;-2.0011,.5821,-.1648;-1.5998,.4577,-1.0602;-2.941,.7418,-.3185;-.2212,-2.1911,2.8268;.4961,-2.836,2.7946;-.6709,-2.2595,1.9499;.732,.3322,2.2123;.4222,-.5593,2.4912;-.0518,.753,1.8362; 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 CONF27 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 45 607.1428291788 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) -0.0261276849 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990113 0.000000 0.964672 1.567949 0.000000 3.109893 2.972119 3.806293 0.000000 3.058357 3.305276 3.917580 3.808027 0.000000 3.086024 2.197321 3.726815 3.587343 3.698683 0.000000 4.128465 3.542874 4.785129 1.848930 4.814701 3.125990 0.000000 4.943107 4.347290 5.512089 2.544394 5.769426 3.904116 0.964748 0.000000 5.391452 4.914586 6.293443 3.393027 4.325813 3.784907 2.744150 3.261855 0.000000 5.695821 5.121133 6.589280 4.103894 4.546397 3.615359 3.254731 3.761552 0.965232 0.000000 4.549142 3.976046 5.321657 2.249221 4.590778 3.177240 0.985383 1.563453 1.774582 2.320603 0.000000 4.809998 4.465583 5.751140 3.089311 3.406871 3.605351 2.978575 3.689365 0.982571 1.549949 2.152605 0.000000 2.790774 3.172820 3.503205 4.342608 0.978103 3.866710 5.385036 6.343740 5.182124 5.341570 5.283166 4.303210 0.000000 1.824067 2.306529 2.528437 3.822223 1.535793 3.445824 4.910314 5.846548 5.211134 5.427421 4.979602 4.409871 0.979227 0.000000 2.811658 2.986421 3.514557 0.978254 3.332246 3.999456 2.808473 3.519720 3.916242 4.636627 3.092273 3.391556 3.819794 3.321805 0.000000 1.855596 2.168033 2.543120 1.542506 3.046867 3.605730 3.149918 3.926419 4.421961 5.003720 3.538028 3.851233 3.304033 2.623503 0.978067 0.000000 2.716539 1.736619 3.216005 3.245307 4.114423 0.982555 2.813395 3.514923 4.194171 4.188500 3.168861 4.059727 4.222079 3.598345 3.718036 3.254048 0.000000 3.044121 2.173827 3.621654 2.561067 4.271510 1.545286 1.845904 2.542925 3.581834 3.720941 2.299587 3.566305 4.564384 3.968526 3.228581 2.995232 0.978098 0.000000 3.933742 3.950338 4.884320 2.996842 1.880524 3.871503 3.827258 4.693904 2.784021 3.253849 3.357690 1.812696 2.844370 3.095226 2.743449 3.031719 4.267027 4.009226 0.000000 3.386631 3.474679 4.302224 2.125986 2.161123 3.800234 3.304632 4.158591 3.001410 3.633409 3.051427 2.163759 2.987363 2.945767 1.763908 2.156523 3.965703 3.608138 0.989114 0.000000 4.687709 4.819677 5.608887 3.606955 2.388310 4.834913 4.552309 5.350230 3.261386 3.791244 4.037743 2.328834 3.333833 3.721431 3.233654 3.646648 5.224079 4.929788 0.965685 1.558796 0.000000 4.306222 4.134058 4.866149 6.011218 3.100273 3.626197 6.306449 7.220521 5.766735 5.449599 6.077643 5.135804 2.731192 3.101269 5.859660 5.321233 4.353052 5.019995 4.450713 4.901643 5.088506 0.000000 4.255960 4.071985 4.643950 6.349819 3.713583 3.744975 6.624932 7.514501 6.423092 6.109212 6.519362 5.837061 3.168032 3.314626 6.211835 5.555824 4.347615 5.144543 5.165034 5.486427 5.857148 0.965099 0.000000 3.610161 3.610350 4.223027 5.361223 2.219985 3.535996 5.910957 6.857775 5.485800 5.332012 5.726331 4.748073 1.748752 2.188853 5.092091 4.541332 4.152273 4.738360 3.783663 4.160153 4.393981 0.987894 1.551725 0.000000 4.269006 3.612218 5.028925 4.622317 3.481785 1.809117 4.195937 4.993232 3.540152 3.041022 3.813230 3.282628 3.774252 3.814516 4.908882 4.664073 2.789956 3.140413 3.630855 4.020268 4.479272 2.766481 3.229860 2.958708 0.000000 4.128589 3.618503 4.842650 5.044351 3.141628 2.270736 4.913328 5.768690 4.293125 3.862640 4.594316 3.859903 3.233533 3.384126 5.160892 4.789386 3.193840 3.719119 3.772232 4.211354 4.571516 1.785990 2.298057 2.092592 0.984063 0.000000 4.289353 3.746347 5.154953 4.164994 3.011240 2.213099 3.870098 4.701238 2.767576 2.356102 3.334663 2.393822 3.533264 3.682128 4.412270 4.325335 3.105992 3.208769 2.798698 3.297335 3.604152 3.110945 3.754941 3.077548 0.965920 1.541359 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:-.7208,2.3013,-.6584;-.4359,1.6057,-1.3028;-.9786,3.0714,-1.1789;2.0937,1.3224,.2317;-1.3154,.362,1.6305;-.2227,-.5265,-1.7895;2.7331,.0595,-.9578;3.6159,.0308,-1.3458;2.1709,-2.0336,.7254;1.7057,-2.7626,.2966;2.635,-.7609,-.4209;1.4818,-1.5393,1.2217;-2.09,.8594,1.2998;-1.7073,1.4454,.615;1.5803,1.8344,.8884;.8068,2.1589,.3853;.2112,.2595,-2.1888;1.1333,.2107,-1.8661;.378,-.3509,2.0311;.8413,.4662,1.7211;.5052,-.3775,2.988;-3.4325,-1.0085,-.1727;-3.8628,-.5584,-.91;-3.0177,-.2897,.3634;-.9492,-1.952,-.9452;-1.8601,-1.6667,-.7056;-.4666,-1.9451,-.1085; 0.8520354 0.5999135 0.5484728 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= 1.68D-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 -688.326997994435 -688.326997994 1 6.859505552049e+02 -2.840987754018e+03 8.595838773724e+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 7.7197 160.61 0.0122 0.000 43 46 -0.11900 44 46 0.42679 45 46 0.51128 -688.043304101 2 Singlet-A 7.7590 159.79 0.0255 0.000 44 46 0.52247 45 46 -0.43832 45 47 -0.10234 3 Singlet-A 7.8290 158.37 0.0635 0.000 41 46 0.21333 42 46 0.34427 43 46 0.52432 44 46 0.15155 45 46 0.10714 4 Singlet-A 7.8929 157.08 0.0260 0.000 40 46 0.10145 41 46 0.25270 42 46 0.46743 43 46 -0.41978 5 Singlet-A 7.9296 156.36 0.0175 0.000 38 46 -0.18347 39 46 0.24741 40 46 0.10747 41 46 0.49546 42 46 -0.32663 6 Singlet-A 7.9934 155.11 0.0737 0.000 39 46 0.42737 40 46 0.44996 41 46 -0.24865 41 47 -0.11102 7 Singlet-A 8.0608 153.81 0.0858 0.000 37 46 -0.14283 39 46 -0.44432 40 46 0.47663 40 48 0.10461 8 Singlet-A 8.0800 153.45 0.1584 0.000 37 46 0.29000 38 46 0.59067 41 46 0.14902 9 Singlet-A 8.1266 152.57 0.1268 0.000 37 46 0.59405 38 46 -0.27876 39 46 -0.12671 10 Singlet-A 8.7496 141.70 0.0154 0.000 41 47 0.14839 42 47 -0.12560 43 47 -0.11750 44 47 -0.12570 45 46 -0.12610 45 47 0.58005 11 Singlet-A 8.8424 140.22 0.0029 0.000 44 47 0.66618 45 47 0.12072 12 Singlet-A 8.8920 139.43 0.0546 0.000 39 47 0.10495 40 48 -0.10645 41 47 -0.20074 42 47 0.20897 43 47 0.27064 44 48 0.10838 45 47 0.24075 45 48 0.40896 13 Singlet-A 8.9231 138.95 0.0019 0.000 42 47 -0.19650 42 48 0.11356 43 47 -0.12125 44 48 0.54424 45 47 -0.11054 45 48 0.21755 14 Singlet-A 8.9799 138.07 0.0084 0.000 41 47 0.41939 42 47 0.27368 43 47 0.36748 43 48 0.11309 44 48 0.16961 45 48 -0.15433 15 Singlet-A 8.9877 137.95 0.0494 0.000 38 47 0.12311 39 47 0.15001 39 48 0.14973 40 47 -0.24238 40 48 -0.18543 41 47 0.24754 42 47 -0.21530 42 48 0.11566 43 48 0.22334 44 48 -0.18350 45 47 -0.17920 45 48 0.15300 16 Singlet-A 9.0185 137.48 0.0113 0.000 37 47 0.12245 37 48 -0.10854 41 47 -0.17411 42 47 -0.37933 43 47 0.42090 45 48 -0.21159 17 Singlet-A 9.0414 137.13 0.0120 0.000 36 46 0.10105 37 47 -0.16994 40 47 0.10143 41 47 -0.15628 42 48 -0.26222 43 48 0.48067 44 48 0.17788 45 48 -0.12283 18 Singlet-A 9.0672 136.74 0.0117 0.000 37 48 0.10573 39 47 -0.13833 40 47 0.25258 40 48 0.13635 41 47 0.15439 42 47 -0.23891 42 48 -0.23189 43 47 0.15818 44 48 -0.16750 45 48 0.35497 19 Singlet-A 9.0886 136.42 0.0017 0.000 36 46 0.12055 37 47 0.21444 38 47 -0.10181 39 47 -0.13797 39 48 -0.18520 40 48 0.24711 41 48 0.15501 42 48 0.17835 43 47 -0.10251 43 48 0.34939 44 48 -0.19321 45 48 0.12641 20 Singlet-A 9.1038 136.19 0.0083 0.000 36 46 -0.16219 39 46 0.10117 39 47 0.36407 39 48 0.18496 40 47 0.33819 41 48 0.20540 42 48 0.19943 PT3057.600S Sat Oct 1 12:15:20 2022 -19.13043 -19.12923 -19.12691 -19.12630 -19.12181 -19.12124 -19.11621 -19.11469 -19.11326 -1.02908 -1.02011 -1.01833 -1.01603 -1.00796 -1.00723 -1.00023 -0.99439 -0.99148 -0.54586 -0.53995 -0.53665 -0.53227 -0.52995 -0.52591 -0.52278 -0.52159 -0.52083 -0.44048 -0.42545 -0.42034 -0.40684 -0.40327 -0.39309 -0.38987 -0.38737 -0.36941 -0.32911 -0.32872 -0.32646 -0.32624 -0.32284 -0.32072 -0.31870 -0.31495 -0.31421 0.00151 0.03839 0.04348 0.05263 0.07028 0.08594 0.09497 0.09868 0.10505 0.11734 0.12626 0.13352 0.14024 0.14423 0.14959 0.15508 0.16145 0.16966 0.17436 0.18570 0.18669 0.18981 0.19964 0.20717 0.20952 0.21243 0.21477 0.22960 0.23126 0.24188 0.24553 0.24914 0.25528 0.26051 0.26717 0.27222 0.27435 0.27892 0.28237 0.28579 0.28926 0.29456 0.29818 0.31675 0.32702 0.33610 0.36626 0.39071 0.42236 0.45169 0.46058 0.46513 0.49110 0.49675 0.51350 0.53255 0.53695 0.54230 0.54895 0.55897 0.56859 0.57280 0.58230 0.59309 0.61283 0.61946 0.63121 0.64559 0.65567 0.66302 0.66547 0.67955 0.92030 0.94428 0.94973 0.95977 0.96457 0.97810 0.98353 0.99954 1.00101 1.01804 1.02894 1.03955 1.04642 1.05119 1.05596 1.06587 1.07129 1.07745 1.08537 1.09328 1.09362 1.09916 1.10950 1.11760 1.13850 1.14514 1.18191 1.23719 1.24457 1.26405 1.27476 1.28449 1.29650 1.30417 1.30745 1.31755 1.32809 1.33599 1.34630 1.36088 1.38322 1.40030 1.40078 1.41176 1.42553 1.44952 1.45635 1.45986 1.47089 1.48405 1.51003 1.53834 1.54756 1.55714 1.57592 1.59252 1.60219 1.63133 1.65239 1.65469 1.67459 1.69361 1.71085 1.71311 1.74240 1.75835 1.77660 1.77972 1.80325 1.81118 1.84868 1.85560 2.01788 2.02916 2.03773 2.05186 2.06502 2.10331 2.18638 2.21074 2.27256 2.29796 2.33103 2.34414 2.35942 2.36405 2.39289 2.43371 2.46179 2.49223 2.53236 2.53972 2.59051 2.60632 2.62118 2.67083 2.68413 2.69463 2.71241 2.72756 2.73586 2.75318 2.75846 2.77371 2.80389 2.82445 2.84619 2.86690 3.06314 3.06778 3.07460 3.07680 3.09677 3.10392 3.11194 3.11582 3.11787 3.13114 3.14307 3.14417 3.14937 3.15744 3.16809 3.17878 3.18741 3.20518 3.30303 3.30665 3.31108 3.32202 3.32704 3.34432 3.35992 3.36910 3.38679 3.68459 3.69380 3.70693 3.71389 3.72326 3.72601 3.73953 3.75478 3.76687 3.89877 3.91094 3.91870 3.92171 3.92532 3.93063 3.94522 3.95511 3.96088 4.99975 5.00694 5.01197 5.01839 5.02414 5.02988 5.05694 5.07209 5.11753 5.35720 5.37545 5.40356 5.41234 5.44077 5.45892 5.47242 5.47757 5.50570 5.64499 5.65905 5.65940 5.67278 5.67895 5.69692 5.70687 5.73858 5.76230 49.87219 49.88903 49.91117 49.92045 49.92446 49.93194 49.93476 49.95596 49.97403 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 -0.770192 0.399445 0.352617 0.371442 0.353966 0.379783 -0.775673 0.356891 -0.692128 0.312958 0.418504 0.378915 -0.731282 0.380748 -0.725194 0.372916 -0.741949 0.371770 -0.722991 0.389503 0.333216 -0.748347 0.316115 0.412927 -0.699923 0.414094 0.291868 -0.00000 3.0939 0.6124 -0.3328 3.1714 -64.4059 -63.3634 -63.5562 -10.3061 2.2771 -10.6862 -0.6307 0.4118 0.2189 -10.3061 2.2771 -10.6862 50.9571 18.8678 50.1124 -3.1001 19.4209 -69.5606 7.8450 -0.4981 -20.0376 11.2776 -1297.5582 -743.0894 -615.1027 -55.0298 8.7613 -105.5995 -92.5589 31.2020 -36.1568 -458.6705 -319.6657 -259.6682 -4.0557 -18.0783 1.2822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.326998 RMSD=9.953e-09 PG=C01 [X(H18O9)] 0 0.7207913819 -1.9894064995 -1.3702344251 0 1.3476134895 -1.3764028788 -0.9101855669 0 1.2583732992 -2.6755421686 -1.7835339559 0 0.0523933724 0.8937897134 -2.3251481257 0 -1.7257607036 -1.2202005375 0.2959749472 0 1.7258335335 0.0361794561 0.7298689013 0 1.2216436439 2.1041950036 -1.5594366526 0 1.691329155 2.8147455531 -2.0124850793 0 -0.6290196414 2.9642214842 0.275163853 0 -0.291348712 3.002735149 1.1785838274 0 0.6301617149 2.5343621896 -0.8990699744 0 -1.1598783225 2.1386801396 0.2291589806 0 -1.4431398903 -2.1523841576 0.3845479317 0 -0.6908442506 -2.2211650933 -0.2385135854 0 -0.6197302753 0.206152887 -2.5051103369 0 -0.1759959041 -0.6303281313 -2.2601308354 0 2.211183213 -0.0972994373 -0.1139518127 0 1.9774251331 0.6876781063 -0.6485940147 0 -2.0011048555 0.5820844073 -0.1648133003 0 -1.5997668932 0.4576703907 -1.0602437642 0 -2.941000474 0.7418477584 -0.3185017697 0 -0.2212171446 -2.1911501347 2.8268438717 0 0.4961021299 -2.8359995016 2.7946175612 0 -0.6709423364 -2.2595180515 1.9499129533 0 0.7320155449 0.3321629061 2.2123071317 0 0.4222390845 -0.5592565699 2.4912141723 0 -0.0518442999 0.7529691413 1.8361596678 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:.7208,-1.9894,-1.3702;1.3476,-1.3764,-.9102;1.2584,-2.6755,-1.7835;.0524,.8938,-2.3251;-1.7258,-1.2202,.296;1.7258,.0362,.7299;1.2216,2.1042,-1.5594;1.6913,2.8147,-2.0125;-.629,2.9642,.2752;-.2913,3.0027,1.1786;.6302,2.5344,-.8991;-1.1599,2.1387,.2292;-1.4431,-2.1524,.3845;-.6908,-2.2212,-.2385;-.6197,.2062,-2.5051;-.176,-.6303,-2.2601;2.2112,-.0973,-.114;1.9774,.6877,-.6486;-2.0011,.5821,-.1648;-1.5998,.4577,-1.0602;-2.941,.7418,-.3185;-.2212,-2.1911,2.8268;.4961,-2.836,2.7946;-.6709,-2.2595,1.9499;.732,.3322,2.2123;.4222,-.5593,2.4912;-.0518,.753,1.8362; 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 CONF27 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 45 607.1428291788 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) -0.0261276849 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990113 0.000000 0.964672 1.567949 0.000000 3.109893 2.972119 3.806293 0.000000 3.058357 3.305276 3.917580 3.808027 0.000000 3.086024 2.197321 3.726815 3.587343 3.698683 0.000000 4.128465 3.542874 4.785129 1.848930 4.814701 3.125990 0.000000 4.943107 4.347290 5.512089 2.544394 5.769426 3.904116 0.964748 0.000000 5.391452 4.914586 6.293443 3.393027 4.325813 3.784907 2.744150 3.261855 0.000000 5.695821 5.121133 6.589280 4.103894 4.546397 3.615359 3.254731 3.761552 0.965232 0.000000 4.549142 3.976046 5.321657 2.249221 4.590778 3.177240 0.985383 1.563453 1.774582 2.320603 0.000000 4.809998 4.465583 5.751140 3.089311 3.406871 3.605351 2.978575 3.689365 0.982571 1.549949 2.152605 0.000000 2.790774 3.172820 3.503205 4.342608 0.978103 3.866710 5.385036 6.343740 5.182124 5.341570 5.283166 4.303210 0.000000 1.824067 2.306529 2.528437 3.822223 1.535793 3.445824 4.910314 5.846548 5.211134 5.427421 4.979602 4.409871 0.979227 0.000000 2.811658 2.986421 3.514557 0.978254 3.332246 3.999456 2.808473 3.519720 3.916242 4.636627 3.092273 3.391556 3.819794 3.321805 0.000000 1.855596 2.168033 2.543120 1.542506 3.046867 3.605730 3.149918 3.926419 4.421961 5.003720 3.538028 3.851233 3.304033 2.623503 0.978067 0.000000 2.716539 1.736619 3.216005 3.245307 4.114423 0.982555 2.813395 3.514923 4.194171 4.188500 3.168861 4.059727 4.222079 3.598345 3.718036 3.254048 0.000000 3.044121 2.173827 3.621654 2.561067 4.271510 1.545286 1.845904 2.542925 3.581834 3.720941 2.299587 3.566305 4.564384 3.968526 3.228581 2.995232 0.978098 0.000000 3.933742 3.950338 4.884320 2.996842 1.880524 3.871503 3.827258 4.693904 2.784021 3.253849 3.357690 1.812696 2.844370 3.095226 2.743449 3.031719 4.267027 4.009226 0.000000 3.386631 3.474679 4.302224 2.125986 2.161123 3.800234 3.304632 4.158591 3.001410 3.633409 3.051427 2.163759 2.987363 2.945767 1.763908 2.156523 3.965703 3.608138 0.989114 0.000000 4.687709 4.819677 5.608887 3.606955 2.388310 4.834913 4.552309 5.350230 3.261386 3.791244 4.037743 2.328834 3.333833 3.721431 3.233654 3.646648 5.224079 4.929788 0.965685 1.558796 0.000000 4.306222 4.134058 4.866149 6.011218 3.100273 3.626197 6.306449 7.220521 5.766735 5.449599 6.077643 5.135804 2.731192 3.101269 5.859660 5.321233 4.353052 5.019995 4.450713 4.901643 5.088506 0.000000 4.255960 4.071985 4.643950 6.349819 3.713583 3.744975 6.624932 7.514501 6.423092 6.109212 6.519362 5.837061 3.168032 3.314626 6.211835 5.555824 4.347615 5.144543 5.165034 5.486427 5.857148 0.965099 0.000000 3.610161 3.610350 4.223027 5.361223 2.219985 3.535996 5.910957 6.857775 5.485800 5.332012 5.726331 4.748073 1.748752 2.188853 5.092091 4.541332 4.152273 4.738360 3.783663 4.160153 4.393981 0.987894 1.551725 0.000000 4.269006 3.612218 5.028925 4.622317 3.481785 1.809117 4.195937 4.993232 3.540152 3.041022 3.813230 3.282628 3.774252 3.814516 4.908882 4.664073 2.789956 3.140413 3.630855 4.020268 4.479272 2.766481 3.229860 2.958708 0.000000 4.128589 3.618503 4.842650 5.044351 3.141628 2.270736 4.913328 5.768690 4.293125 3.862640 4.594316 3.859903 3.233533 3.384126 5.160892 4.789386 3.193840 3.719119 3.772232 4.211354 4.571516 1.785990 2.298057 2.092592 0.984063 0.000000 4.289353 3.746347 5.154953 4.164994 3.011240 2.213099 3.870098 4.701238 2.767576 2.356102 3.334663 2.393822 3.533264 3.682128 4.412270 4.325335 3.105992 3.208769 2.798698 3.297335 3.604152 3.110945 3.754941 3.077548 0.965920 1.541359 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:-.7208,2.3013,-.6584;-.4359,1.6057,-1.3028;-.9786,3.0714,-1.1789;2.0937,1.3224,.2317;-1.3154,.362,1.6305;-.2227,-.5265,-1.7895;2.7331,.0595,-.9578;3.6159,.0308,-1.3458;2.1709,-2.0336,.7254;1.7057,-2.7626,.2966;2.635,-.7609,-.4209;1.4818,-1.5393,1.2217;-2.09,.8594,1.2998;-1.7073,1.4454,.615;1.5803,1.8344,.8884;.8068,2.1589,.3853;.2112,.2595,-2.1888;1.1333,.2107,-1.8661;.378,-.3509,2.0311;.8413,.4662,1.7211;.5052,-.3775,2.988;-3.4325,-1.0085,-.1727;-3.8628,-.5584,-.91;-3.0177,-.2897,.3634;-.9492,-1.952,-.9452;-1.8601,-1.6667,-.7056;-.4666,-1.9451,-.1085; 0.8520354 0.5999135 0.5484728 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 513 RedAO= T EigKep= 1.02D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.334018130864 -688.351456604019 -0.017438473156 -688.351533940174 -0.000077336155 -688.351548188104 -0.000014247931 -688.351555846001 -0.000007657896 -688.351555906391 -0.000000060390 -688.351555915554 -0.000000009163 -688.351555916061 -0.000000000507 -688.351555916 8 6.858878828035e+02 -2.841211191092e+03 8.598454289260e+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. PT914.700S Sat Oct 1 12:17:15 2022 -19.13001 -19.12894 -19.12656 -19.12609 -19.12152 -19.12099 -19.11611 -19.11461 -19.11309 -1.02804 -1.01908 -1.01730 -1.01493 -1.00690 -1.00611 -0.99913 -0.99325 -0.99040 -0.54476 -0.53881 -0.53544 -0.53101 -0.52879 -0.52471 -0.52171 -0.52052 -0.51981 -0.44053 -0.42553 -0.42035 -0.40692 -0.40350 -0.39324 -0.39005 -0.38756 -0.36963 -0.32935 -0.32881 -0.32669 -0.32645 -0.32297 -0.32091 -0.31891 -0.31515 -0.31445 0.00081 0.03698 0.04211 0.05111 0.06846 0.08479 0.09368 0.09715 0.10421 0.11644 0.12520 0.13221 0.13835 0.14299 0.14801 0.15285 0.15944 0.16796 0.17248 0.18268 0.18485 0.18697 0.19717 0.20372 0.20708 0.20855 0.21014 0.22358 0.22851 0.23810 0.24104 0.24528 0.25092 0.25617 0.26226 0.26829 0.27160 0.27488 0.27875 0.28243 0.28630 0.29102 0.29220 0.30800 0.31871 0.31990 0.34308 0.37377 0.40039 0.43697 0.44629 0.44901 0.46375 0.47339 0.48842 0.49763 0.50979 0.51319 0.51800 0.51967 0.52760 0.53149 0.54125 0.54720 0.55531 0.56472 0.56924 0.58405 0.59339 0.60691 0.61558 0.61693 0.63055 0.64538 0.64772 0.66049 0.66863 0.68261 0.68945 0.70367 0.71533 0.72327 0.73327 0.74817 0.75270 0.77028 0.77561 0.79307 0.80568 0.81796 0.83070 0.83611 0.84230 0.84560 0.85698 0.86577 0.86896 0.87482 0.88215 0.89550 0.90392 0.90601 0.91438 0.92074 0.92661 0.93331 0.94102 0.94332 0.95309 0.96462 0.96952 0.97549 0.99109 0.99514 1.00916 1.01264 1.02415 1.02620 1.03189 1.03767 1.04524 1.05222 1.05892 1.06296 1.06960 1.07453 1.08729 1.08975 1.09891 1.10378 1.10737 1.11159 1.13299 1.14004 1.15882 1.16960 1.17836 1.17931 1.19617 1.20235 1.22362 1.22764 1.24012 1.25485 1.26095 1.28070 1.29072 1.29439 1.30225 1.31337 1.32538 1.33314 1.35380 1.36499 1.38245 1.39209 1.39631 1.41595 1.42573 1.43695 1.44472 1.45513 1.46911 1.48299 1.48689 1.51432 1.52045 1.53096 1.53346 1.53792 1.55011 1.57996 1.58260 1.58704 1.60135 1.61278 1.63265 1.64731 1.65829 1.68284 1.72804 1.73061 1.74442 1.76130 1.76707 1.79879 1.82680 1.87029 1.88938 1.92448 1.94270 1.96953 2.02823 2.06586 2.07166 2.12979 2.16238 2.17984 2.20251 2.22063 2.23571 2.25698 2.26917 2.29482 2.32374 2.35305 2.36648 2.66927 2.71288 2.72121 2.72712 2.73896 2.74821 2.75968 2.76520 2.80045 2.81601 2.82877 2.84697 2.86174 2.87102 2.90796 2.94137 2.99716 3.04213 3.09630 3.11555 3.13731 3.14727 3.16808 3.18340 3.18461 3.20032 3.21934 3.23005 3.23739 3.24632 3.25653 3.28082 3.29558 3.31754 3.32669 3.34220 3.36212 3.36491 3.38371 3.39151 3.40603 3.41672 3.42791 3.44118 3.44251 3.45385 3.45949 3.46383 3.47570 3.48497 3.49174 3.50157 3.52120 3.52614 3.52967 3.54643 3.55612 3.56432 3.58344 3.59318 3.61916 3.63728 3.65869 3.79538 3.81201 3.82949 3.83298 3.85350 3.91755 3.94250 3.98867 3.99143 4.01510 4.04823 4.05419 4.06695 4.08819 4.10327 4.11689 4.12893 4.15131 4.15883 4.17293 4.18133 4.19114 4.20435 4.21671 4.22752 4.24253 4.27031 4.30361 4.34398 4.35490 4.36462 4.37211 4.37773 4.39568 4.41383 4.42517 4.63604 4.63861 4.64774 4.66121 4.68108 4.70599 4.73576 4.75197 4.78657 4.84067 4.85551 4.86204 4.87000 4.88228 4.89133 4.90148 4.91053 4.94699 5.02129 5.02568 5.03321 5.03963 5.04632 5.05262 5.05534 5.15762 5.15881 5.16663 5.17960 5.19129 5.19571 5.20579 5.21861 5.25075 5.26491 5.27371 5.27624 5.27980 5.29094 5.30094 5.30459 5.32146 5.34015 5.34337 5.35869 5.36071 5.37347 5.38297 5.38503 5.39292 5.39707 5.41137 5.41986 5.42616 5.43118 5.44589 5.45057 5.46474 5.47001 5.47733 5.53094 5.53896 5.55703 5.56530 5.58612 5.58812 5.58937 5.59166 5.59473 5.60571 5.61020 5.62105 5.64830 5.65632 5.66736 5.70997 5.72102 5.72561 5.73874 5.75612 5.77435 5.78216 5.81799 5.83536 5.84681 5.88223 5.91386 5.92703 5.95357 5.96689 6.93005 6.93929 6.95669 6.96089 6.97510 6.98520 6.99638 7.00432 7.02458 7.03172 7.04129 7.04709 7.06178 7.07087 7.08701 7.10948 7.12280 7.17604 14.36240 14.36630 14.36814 14.37321 14.37519 14.38451 14.38628 14.38895 14.39644 14.39907 14.40207 14.40361 14.41055 14.41509 14.42019 14.43546 14.44608 14.45308 14.46006 14.46824 14.47025 14.47325 14.48302 14.49203 14.49644 14.50909 14.52923 14.66831 14.67487 14.67925 14.68234 14.68443 14.69217 14.69692 14.70894 14.74016 15.05533 15.06174 15.06510 15.06674 15.06894 15.08038 15.08188 15.08506 15.08949 50.01390 50.01742 50.02903 50.04338 50.04663 50.05155 50.07280 50.07710 50.10159 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 -0.755591 0.457718 0.314159 0.391306 0.396132 0.432356 -0.749988 0.317204 -0.740479 0.288709 0.460254 0.453015 -0.808994 0.403331 -0.799236 0.387124 -0.836908 0.395779 -0.798301 0.499563 0.300631 -0.808390 0.288321 0.497129 -0.741229 0.459586 0.296800 -0.00000 3.0240 0.5543 -0.2823 3.0873 -63.4403 -62.5032 -62.6828 -9.9296 2.2238 -10.3060 -0.5649 0.3722 0.1927 -9.9296 2.2238 -10.3060 50.1757 18.5139 48.7521 -3.4327 17.9965 -67.2966 7.4417 -0.3656 -19.6292 10.8368 -1284.8070 -736.5981 -607.6041 -51.1792 7.3398 -103.6364 -88.1823 30.6609 -35.5118 -450.7600 -316.1717 -257.0150 -3.8159 -16.1932 2.0178 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3515559 RMSD=8.303e-09 Dipole=0.2389436,0.8235048,-0.8602971 Quadrupole=0.6340946,7.3705506,-8.0046453,-5.8161257,-4.2675975,2.1540482 PG=C01 [X(H18O9)] 0 0.7207913819 -1.9894064995 -1.3702344251 0 1.3476134895 -1.3764028788 -0.9101855669 0 1.2583732992 -2.6755421686 -1.7835339559 0 0.0523933724 0.8937897134 -2.3251481257 0 -1.7257607036 -1.2202005375 0.2959749472 0 1.7258335335 0.0361794561 0.7298689013 0 1.2216436439 2.1041950036 -1.5594366526 0 1.691329155 2.8147455531 -2.0124850793 0 -0.6290196414 2.9642214842 0.275163853 0 -0.291348712 3.002735149 1.1785838274 0 0.6301617149 2.5343621896 -0.8990699744 0 -1.1598783225 2.1386801396 0.2291589806 0 -1.4431398903 -2.1523841576 0.3845479317 0 -0.6908442506 -2.2211650933 -0.2385135854 0 -0.6197302753 0.206152887 -2.5051103369 0 -0.1759959041 -0.6303281313 -2.2601308354 0 2.211183213 -0.0972994373 -0.1139518127 0 1.9774251331 0.6876781063 -0.6485940147 0 -2.0011048555 0.5820844073 -0.1648133003 0 -1.5997668932 0.4576703907 -1.0602437642 0 -2.941000474 0.7418477584 -0.3185017697 0 -0.2212171446 -2.1911501347 2.8268438717 0 0.4961021299 -2.8359995016 2.7946175612 0 -0.6709423364 -2.2595180515 1.9499129533 0 0.7320155449 0.3321629061 2.2123071317 0 0.4222390845 -0.5592565699 2.4912141723 0 -0.0518442999 0.7529691413 1.8361596678