Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF169 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3458,-2.0842,1.153;1.0527,-1.6096,.6524;.7973,-2.7404,1.6924;-3.5886,.2073,-.57;-1.9343,-1.7364,-.9091;-.1871,-1.4237,-2.112;2.0914,-.7008,-.3554;1.5645,-.7339,-1.1885;.1111,2.1733,.9586;-.3015,1.4209,1.4346;1.9475,.1911,-.0233;1.0646,2.1266,1.1585;-1.3237,-2.4666,-1.1128;-.7541,-2.507,-.3247;-2.6954,-.0977,-.384;-2.0947,.5367,-.8321;.4281,-.768,-2.499;.0199,.0882,-2.275;-.781,1.5341,-1.4563;-.3668,1.8218,-.6014;-1.0747,2.3368,-1.8979;2.8392,2.2204,1.6398;3.2176,1.3383,1.5694;3.2859,2.723,.9509;-1.2362,.0258,2.0565;-.6501,-.7287,1.8568;-1.8828,.0054,1.3295; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211445/Gau-24178.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211445/" 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 CONF169 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 5 6 6 7 7 8 9 9 9 10 12 13 15 15 16 17 18 19 19 22 22 25 25 2 3 14 26 7 15 13 15 13 17 8 11 17 10 12 20 25 22 14 16 27 19 18 19 20 21 23 24 26 27 0.9877 0.962 1.89 1.8234 1.7089 0.9619 0.9734 1.8816 1.8379 0.9789 0.9862 0.9626 1.735 0.9813 0.9754 1.669 1.7907 1.8411 0.9732 0.9819 1.8993 1.7636 0.9746 1.8446 0.9925 0.962 0.9624 0.9626 0.976 0.9731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 14 13 2 2 8 10 10 12 5 5 6 1 4 4 4 5 5 16 6 6 8 16 16 16 18 18 20 12 12 23 10 10 26 15 1 1 1 1 1 1 5 7 7 7 9 9 9 13 13 13 14 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 27 3 14 26 14 26 26 15 8 11 11 12 20 20 6 14 14 13 5 16 27 16 27 27 8 18 18 18 20 21 20 21 21 23 24 24 26 27 27 25 106.0244 97.3397 103.2585 123.9808 123.1649 98.6399 164.8963 98.9524 101.4428 104.0412 105.9532 99.8745 117.4754 94.3639 103.2275 95.8475 164.6685 126.7098 105.9573 123.6775 100.8285 97.2353 96.6002 97.2475 103.5541 94.7897 92.1315 99.7839 114.0136 115.3609 125.6501 106.3128 108.2507 106.6671 104.1108 102.5725 95.9533 103.2888 163.6244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 13 7 9 9 15 17 9 1 1 13 7 9 9 15 17 9 1 2 6 8 10 12 16 18 20 26 2 6 8 10 12 16 18 20 26 7 17 17 25 22 19 19 19 25 7 17 17 25 22 19 19 19 25 4 2 9 6 1 1 1 1 5 4 2 9 6 1 1 1 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.8828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.2046 173.8267 173.4788 185.5335 169.4657 166.5614 175.3576 169.9733 182.0008 186.9828 186.2403 187.459 183.6012 181.852 180.9379 171.2694 184.6803 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 3 14 14 26 26 2 3 26 2 2 3 3 14 14 15 15 13 13 13 2 2 11 11 10 10 10 12 12 12 10 10 20 20 12 12 20 20 5 5 14 14 5 6 4 4 4 5 5 5 27 27 27 4 5 16 6 6 6 8 8 8 10 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 25 25 7 7 7 7 7 7 14 14 14 25 25 25 25 25 25 13 13 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 22 25 25 25 25 17 17 17 17 14 14 19 19 19 19 19 19 19 19 19 27 27 27 19 19 19 19 19 19 27 27 8 11 8 11 8 11 13 13 13 10 27 10 27 10 27 6 14 4 16 27 6 18 6 18 16 18 21 16 18 21 23 24 23 24 26 27 26 27 8 18 8 18 1 1 18 20 21 18 20 21 18 20 21 25 25 25 16 20 21 16 20 21 15 15 135.5631 -118.8124 7.1632 112.7878 -92.2546 13.37 -59.0856 -174.0759 45.5971 -2.5049 94.864 118.2826 -144.3484 -101.1759 -3.807 -50.3534 46.7061 166.0042 46.5469 -51.631 -9.7217 94.1917 -112.4332 -8.5198 20.9106 -73.3338 137.7942 133.7462 39.5018 -109.3702 47.1315 159.5975 -66.219 46.2469 -43.1626 -147.4243 78.2673 -25.9944 103.6813 8.3906 0.2738 -95.0169 -43.3742 52.5174 -127.5076 116.8231 4.0545 7.438 -108.2313 139.0001 104.8963 -10.7729 -123.5416 -161.6401 54.393 -47.4559 -6.1883 94.1177 -127.7695 -103.3885 -3.0825 135.0303 58.3269 -46.1214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 605.8905557090 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.60D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 72 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00157 0.00180 0.00247 0.00393 0.00419 0.00514 0.00581 0.00636 0.00651 0.00764 0.00856 0.00916 0.01093 0.01236 0.01385 0.01561 0.01610 0.02026 0.02188 0.02708 0.02940 0.03157 0.03636 0.03795 0.03989 0.04136 0.04366 0.04542 0.04617 0.04853 0.04978 0.05064 0.05297 0.05545 0.05641 0.05691 0.05964 0.06331 0.06377 0.06552 0.06807 0.07119 0.07275 0.07475 0.07690 0.08341 0.08563 0.09054 0.09946 0.11151 0.11852 0.12345 0.12803 0.16398 0.16918 0.37199 0.42496 0.45583 0.47424 0.48023 0.48588 0.49065 0.49707 0.50943 0.51808 0.53360 0.53814 0.54199 0.55057 0.55088 0.55368 0.56320 0.58674 0.61114 -3.11573889e-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 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 1.87015 1.82306 3.50452 3.43802 3.28036 1.82303 1.84636 3.49342 3.52942 1.85199 1.85870 1.84561 3.41068 1.85823 1.84578 3.27307 3.41868 3.48390 1.84747 1.85732 3.51552 3.38935 1.84925 3.46349 1.87147 1.82320 1.82605 1.82620 1.85003 1.84703 1.86252 1.76772 1.89019 2.18186 2.18907 1.51614 2.91815 1.71179 1.90342 1.84062 1.84427 1.71210 1.88778 1.62619 1.82143 1.66005 2.93938 2.25344 1.86043 2.17625 1.85333 1.50202 1.73980 1.69409 1.81240 1.81029 1.59550 1.76950 2.12867 1.87791 2.18070 1.86136 2.01869 1.99979 1.83688 1.81337 1.69890 1.82092 2.93533 2.96241 3.01949 3.14880 3.05805 3.14369 2.86113 2.99259 2.97530 3.03625 3.19897 3.27846 3.28659 3.27126 3.09115 3.18542 3.20305 3.05443 3.23209 2.57967 -1.81732 0.28073 2.16692 -1.25789 0.62831 -0.73633 -2.82822 1.14938 -0.07118 1.66971 2.16627 -2.37603 -1.82135 -0.08046 -0.56923 1.10811 2.80265 0.56398 -1.16301 -0.29208 1.54837 -2.23379 -0.39334 0.35886 -1.26271 2.59628 2.24646 0.62490 -1.79930 -1.24989 2.88594 -3.06224 1.07360 -0.39533 -2.24657 1.53144 -0.31980 1.95949 0.13574 0.13667 -1.68707 -1.13386 0.51731 -2.39577 2.01053 -0.04799 0.10935 -1.76754 2.45713 1.61346 -0.26343 -2.32194 -2.65865 1.24797 -0.59803 -0.10702 1.66492 -2.39420 -1.83697 -0.06503 2.15904 0.73213 -1.12545 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00280 -0.00017 0.00011 -0.00003 0.00010 -0.00133 -0.00261 0.00011 -0.00003 0.00008 0.00043 0.00019 -0.00018 -0.00051 -0.00299 0.00226 -0.00027 -0.00003 0.00109 0.00074 0.00001 0.00030 -0.00001 -0.00004 -0.00000 -0.00005 0.00004 -0.00020 -0.00024 -0.00109 -0.00069 0.00890 -0.00423 -0.00268 0.00183 0.00094 -0.00162 0.00006 0.00015 -0.00060 0.00008 0.00138 0.00059 0.00373 -0.00358 -0.00574 0.00018 0.01128 -0.00129 -0.00356 -0.00075 -0.00152 -0.00016 -0.00048 0.00102 0.00174 -0.00126 -0.00016 -0.00106 0.00028 0.00012 0.00429 -0.00045 -0.00157 0.00417 0.00014 -0.00193 0.00117 0.00058 -0.00007 0.00042 -0.00049 -0.00015 0.00033 -0.00072 0.00150 -0.00007 0.00078 -0.00001 0.00103 0.00080 -0.00040 0.00108 -0.00050 -0.00132 0.01037 0.01068 0.00052 0.00083 0.00351 0.00382 0.00584 0.00150 0.00463 -0.00411 0.00036 -0.00982 -0.00535 -0.00235 0.00211 0.00881 0.01309 -0.01872 -0.01166 -0.00991 -0.00102 -0.00170 0.00034 -0.00034 0.00071 -0.00066 0.00038 0.00055 -0.00083 0.00021 0.00471 0.00133 0.00532 0.00194 0.00184 0.00070 0.00176 0.00062 0.00038 0.00113 -0.00041 0.00034 -0.00705 -0.00456 0.01265 0.01266 0.01128 0.00297 0.00297 0.00160 -0.00080 -0.00079 -0.00217 0.00856 0.01273 0.01458 -0.00261 -0.00055 -0.00094 -0.00091 0.00116 0.00077 -0.01461 -0.01426 0.00001 -0.00001 -0.00303 0.00000 -0.00017 0.00002 -0.00012 0.00150 0.00278 -0.00013 0.00003 -0.00007 -0.00048 -0.00021 0.00018 0.00071 0.00322 -0.00232 0.00027 0.00003 -0.00091 -0.00084 -0.00003 0.00001 -0.00002 0.00003 -0.00000 0.00004 -0.00004 0.00019 0.00026 0.00088 0.00097 -0.00934 0.00464 0.00251 -0.00210 -0.00091 0.00165 -0.00010 -0.00011 0.00045 -0.00016 -0.00133 -0.00051 -0.00360 0.00375 0.00627 -0.00020 -0.01185 0.00148 0.00342 0.00062 0.00152 0.00016 0.00054 -0.00105 -0.00154 0.00112 0.00016 0.00104 -0.00025 -0.00013 -0.00384 0.00040 0.00146 -0.00418 -0.00014 0.00200 -0.00116 -0.00085 0.00000 -0.00023 0.00050 0.00016 -0.00036 0.00060 -0.00139 -0.00013 -0.00077 -0.00005 -0.00103 -0.00072 0.00030 -0.00104 0.00045 0.00138 -0.01092 -0.01127 -0.00049 -0.00083 -0.00328 -0.00363 -0.00545 -0.00072 -0.00398 0.00377 -0.00073 0.01028 0.00578 0.00228 -0.00222 -0.00900 -0.01311 0.01935 0.01147 0.00989 0.00091 0.00160 -0.00049 0.00020 -0.00075 0.00063 -0.00044 -0.00063 0.00074 -0.00033 -0.00451 -0.00147 -0.00494 -0.00190 -0.00156 -0.00042 -0.00160 -0.00045 -0.00000 -0.00079 0.00069 -0.00009 0.00635 0.00396 -0.01336 -0.01336 -0.01216 -0.00277 -0.00277 -0.00157 0.00084 0.00084 0.00204 -0.00843 -0.01279 -0.01482 0.00259 0.00072 0.00115 0.00088 -0.00099 -0.00056 0.01467 0.01443 0.00000 -0.00001 -0.00023 -0.00016 -0.00006 -0.00000 -0.00003 0.00017 0.00017 -0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00000 0.00020 0.00023 -0.00006 -0.00000 -0.00000 0.00018 -0.00010 -0.00002 0.00031 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00005 -0.00021 0.00029 -0.00044 0.00040 -0.00017 -0.00026 0.00003 0.00003 -0.00005 0.00003 -0.00015 -0.00009 0.00006 0.00008 0.00013 0.00017 0.00052 0.00002 -0.00058 0.00020 -0.00013 -0.00012 -0.00000 0.00000 0.00007 -0.00003 0.00020 -0.00013 -0.00001 -0.00002 0.00004 -0.00001 0.00046 -0.00004 -0.00011 -0.00002 0.00001 0.00008 0.00000 -0.00027 -0.00007 0.00019 0.00001 0.00000 -0.00001 -0.00013 0.00012 -0.00020 0.00001 -0.00006 0.00000 0.00009 -0.00009 0.00004 -0.00004 0.00006 -0.00056 -0.00059 0.00004 0.00000 0.00023 0.00020 0.00039 0.00079 0.00065 -0.00033 -0.00037 0.00045 0.00041 -0.00007 -0.00010 -0.00018 -0.00002 0.00062 -0.00018 -0.00002 -0.00011 -0.00010 -0.00015 -0.00014 -0.00003 -0.00003 -0.00006 -0.00009 -0.00008 -0.00012 0.00020 -0.00013 0.00038 0.00005 0.00028 0.00027 0.00017 0.00016 0.00037 0.00033 0.00028 0.00024 -0.00070 -0.00060 -0.00071 -0.00070 -0.00088 0.00020 0.00021 0.00003 0.00005 0.00006 -0.00012 0.00016 -0.00006 -0.00025 -0.00002 0.00017 0.00022 -0.00003 0.00017 0.00021 0.00006 0.00018 1.87016 1.82305 3.50429 3.43785 3.28030 1.82303 1.84633 3.49359 3.52959 1.85197 1.85871 1.84562 3.41064 1.85821 1.84578 3.27327 3.41891 3.48384 1.84747 1.85732 3.51570 3.38925 1.84923 3.46380 1.87144 1.82319 1.82604 1.82619 1.85003 1.84702 1.86257 1.76751 1.89048 2.18142 2.18947 1.51597 2.91789 1.71183 1.90346 1.84057 1.84431 1.71194 1.88769 1.62624 1.82151 1.66018 2.93955 2.25396 1.86045 2.17567 1.85353 1.50189 1.73968 1.69408 1.81240 1.81035 1.59547 1.76969 2.12853 1.87790 2.18068 1.86140 2.01868 2.00025 1.83684 1.81326 1.69888 1.82093 2.93541 2.96242 3.01922 3.14873 3.05824 3.14370 2.86114 2.99257 2.97517 3.03637 3.19876 3.27846 3.28653 3.27126 3.09124 3.18533 3.20309 3.05439 3.23215 2.57911 -1.81791 0.28077 2.16693 -1.25766 0.62850 -0.73595 -2.82743 1.15003 -0.07151 1.66934 2.16672 -2.37562 -1.82141 -0.08056 -0.56942 1.10809 2.80327 0.56380 -1.16303 -0.29218 1.54828 -2.23394 -0.39348 0.35882 -1.26274 2.59622 2.24637 0.62481 -1.79941 -1.24969 2.88581 -3.06186 1.07364 -0.39504 -2.24630 1.53161 -0.31964 1.95985 0.13607 0.13695 -1.68683 -1.13456 0.51671 -2.39648 2.00983 -0.04887 0.10955 -1.76733 2.45716 1.61351 -0.26337 -2.32206 -2.65849 1.24790 -0.59828 -0.10704 1.66509 -2.39398 -1.83700 -0.06486 2.15926 0.73218 -1.12528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000801 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.499837e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 5 6 6 7 7 8 9 9 9 10 12 13 15 15 16 17 18 19 19 22 22 25 25 2 3 14 26 7 15 13 15 13 17 8 11 17 10 12 20 25 22 14 16 27 19 18 19 20 21 23 24 26 27 0.9896 0.9647 1.8545 1.8193 1.7359 0.9647 0.977 1.8486 1.8677 0.98 0.9836 0.9767 1.8049 0.9833 0.9767 1.732 1.8091 1.8436 0.9776 0.9829 1.8603 1.7936 0.9786 1.8328 0.9903 0.9648 0.9663 0.9664 0.979 0.9774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 14 13 2 2 8 10 10 12 5 5 6 1 4 4 4 5 5 16 6 6 8 16 16 16 18 18 20 12 12 23 10 10 26 15 1 1 1 1 1 1 5 7 7 7 9 9 9 13 13 13 14 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 27 3 14 26 14 26 26 15 8 11 11 12 20 20 6 14 14 13 5 16 27 16 27 27 8 18 18 18 20 21 20 21 21 23 24 24 26 27 27 25 106.7146 101.2829 108.2997 125.0115 125.4243 86.8686 167.1977 98.0786 109.0581 105.4595 105.6691 98.0959 108.1618 93.1736 104.3602 95.1138 168.4143 129.1129 106.595 124.6897 106.188 86.0596 99.6831 97.064 103.8429 103.7217 91.4154 101.3847 121.9636 107.5962 124.9447 106.6483 115.6624 114.5795 105.2455 103.8982 97.3398 104.3309 168.1823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 13 7 9 9 15 17 9 1 1 13 7 9 9 15 17 9 2 6 8 10 12 16 18 20 26 2 6 8 10 12 16 18 20 7 17 17 25 22 19 19 19 25 7 17 17 25 22 19 19 19 4 2 9 6 1 1 1 1 5 4 2 9 6 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.7338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.0043 180.413 175.2135 180.1203 163.9309 171.4625 170.4719 173.9643 183.2873 187.8418 188.3076 187.4294 177.1097 182.5111 183.5213 175.006 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 3 3 14 14 26 26 2 3 26 2 2 3 3 14 14 15 15 13 13 13 2 2 11 11 10 10 10 12 12 12 10 10 20 20 12 12 20 20 5 5 14 14 5 6 4 4 4 5 5 5 27 27 27 4 5 16 6 6 6 8 8 8 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 25 7 7 7 7 7 7 14 14 14 25 25 25 25 25 25 13 13 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 22 25 25 25 25 17 17 17 17 14 14 19 19 19 19 19 19 19 19 19 27 27 27 19 19 19 19 19 19 27 8 11 8 11 8 11 13 13 13 10 27 10 27 10 27 6 14 4 16 27 6 18 6 18 16 18 21 16 18 21 23 24 23 24 26 27 26 27 8 18 8 18 1 1 18 20 21 18 20 21 18 20 21 25 25 25 16 20 21 16 20 21 15 147.8044 -104.1247 16.0846 124.1556 -72.0716 35.9993 -42.1888 -162.0452 65.8547 -4.0782 95.6673 124.1179 -136.1366 -104.3555 -4.61 -32.6147 63.49 160.58 32.3137 -66.6356 -16.7347 88.7153 -127.9866 -22.5365 20.561 -72.3479 148.7561 128.7129 35.804 -103.092 -71.6136 165.3523 -175.4533 61.5125 -22.6506 -128.719 87.7452 -18.3232 112.2702 7.7775 7.8307 -96.6621 -64.9653 29.6397 -137.2674 115.1948 -2.7494 6.2651 -101.2727 140.7831 92.4444 -15.0933 -133.0375 -152.3293 71.5032 -34.2644 -6.1318 95.3929 -137.1774 -105.2504 -3.7257 123.7041 41.9477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0261235703 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:.3458,-2.0842,1.153;1.0527,-1.6096,.6524;.7973,-2.7404,1.6924;-3.5886,.2073,-.57;-1.9343,-1.7364,-.9091;-.1871,-1.4237,-2.112;2.0914,-.7008,-.3554;1.5645,-.7339,-1.1884;.1111,2.1733,.9586;-.3015,1.4209,1.4346;1.9475,.1911,-.0233;1.0646,2.1266,1.1585;-1.3237,-2.4666,-1.1128;-.7541,-2.507,-.3247;-2.6954,-.0977,-.384;-2.0947,.5367,-.8321;.4281,-.768,-2.499;.0199,.0882,-2.2751;-.781,1.5341,-1.4563;-.3668,1.8218,-.6014;-1.0747,2.3368,-1.8979;2.8392,2.2204,1.6397;3.2176,1.3383,1.5694;3.2859,2.723,.9509;-1.2362,.0258,2.0565;-.6501,-.7286,1.8568;-1.8828,.0054,1.3295; 0.000000 0.987706 0.000000 0.961988 1.557422 0.000000 4.868155 5.131945 5.748329 0.000000 3.093873 3.372928 3.903520 2.574760 0.000000 3.373457 3.035358 4.144384 4.075292 2.144202 0.000000 2.689973 1.708894 3.166691 5.756086 4.193463 2.966386 0.000000 2.964932 2.101769 3.593590 5.274684 3.650318 2.096874 0.986205 0.000000 4.268385 3.910343 5.015357 4.459712 4.791394 4.738785 3.729493 3.895376 0.000000 3.575399 3.410159 4.311574 4.036825 4.257571 4.547832 3.664898 3.873613 0.981296 0.000000 3.020924 2.121249 3.586113 5.563000 4.423613 3.395126 0.962634 1.536206 2.874985 2.948785 0.000000 4.271667 3.770300 4.903450 5.321947 5.309488 4.986710 3.367568 3.733639 0.975377 1.562192 2.433506 0.000000 2.840307 3.081838 3.527441 3.545975 0.973434 1.837869 3.918443 3.368927 5.279951 4.758803 4.353292 5.653298 0.000000 1.890027 2.241592 2.555395 3.932177 1.525881 2.165505 3.370465 3.044019 4.929608 4.327610 3.830083 5.194021 0.973234 0.000000 3.944315 4.172354 4.847115 0.961933 1.881557 3.322052 4.824740 4.381639 3.851808 3.368114 4.665848 4.632967 2.832743 3.094706 0.000000 4.094624 4.088614 5.047419 1.552015 2.280029 3.019998 4.391156 3.889886 3.278832 3.022488 4.136802 4.058517 3.113352 3.364385 0.981888 0.000000 3.882812 3.321097 4.646990 4.561368 3.007808 0.978919 2.714005 1.734957 4.550477 4.560309 3.059021 4.707523 2.806362 3.024823 3.831335 3.293250 0.000000 4.071471 3.538230 4.934153 3.992781 3.002322 1.534711 2.932334 2.059687 3.848708 3.954818 2.965926 4.127412 3.111735 3.337382 3.314141 2.598996 0.974607 0.000000 4.601104 4.206182 5.538658 3.229283 3.510805 3.087320 3.802314 3.273671 2.652560 2.932559 3.361820 3.254886 4.051924 4.196683 2.734515 1.763596 2.801603 1.844592 0.000000 4.340775 3.919366 5.237382 3.603763 3.900292 3.584352 3.530861 3.256690 1.668995 2.076106 2.889516 2.288891 4.423492 4.354915 3.025563 2.165718 3.307543 2.440499 0.992546 0.000000 5.556132 5.157865 6.494011 3.552138 4.278743 3.869797 4.650835 4.110659 3.097103 3.541460 4.153477 3.736550 4.873492 5.102985 3.293241 2.327386 3.501365 2.529154 0.962045 1.564318 0.000000 4.998318 4.339936 5.364816 7.088861 6.703666 6.042648 3.615737 4.283828 2.812307 3.247361 2.771043 1.841126 6.846464 6.254557 6.332567 5.769653 5.645623 5.274522 4.812754 3.931976 5.277009 0.000000 4.487099 3.770645 4.744335 7.223586 6.491452 5.724813 3.021851 3.825241 3.274280 3.522631 2.337922 2.329306 6.503458 5.843702 6.390765 5.884800 5.363741 5.154424 5.018183 4.218332 5.607363 0.962360 0.000000 5.638612 4.883388 6.049085 7.476655 7.113116 6.215974 3.854358 4.414744 3.222103 3.846941 3.025017 2.309348 7.241487 6.730686 6.746462 6.075400 5.679416 5.293005 4.873188 4.069937 5.222957 0.962647 1.518072 0.000000 2.787677 3.144083 3.452475 3.530587 3.519547 4.536308 4.173531 4.353248 2.762679 1.790730 3.806411 3.242452 4.032884 3.509678 2.846163 3.056517 4.914557 4.510443 3.849936 3.323537 4.583004 4.647482 4.668673 5.380241 0.000000 1.823358 2.264127 2.483780 3.924234 3.211610 4.055673 3.522854 3.765355 3.131704 2.218152 3.335893 3.402984 3.506055 2.816423 3.098773 3.304263 4.487423 4.264750 4.014181 3.553539 4.865652 4.573787 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0.5673237 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.40D-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 1.47935797e+00 6.33303539e-01 -7.52268250e-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 -0.002487036 0.000316055 -0.000586906 0.001193352 -0.000031936 -0.000432732 0.000892261 -0.002147820 0.001905527 -0.002859384 0.000574216 -0.000426293 -0.002573611 0.002723756 0.000556431 -0.001408910 -0.001878805 0.000447682 0.002434499 -0.001573366 0.000629471 -0.000478099 -0.000170772 -0.001515082 -0.000537576 0.001437205 -0.000367592 -0.000932780 -0.001370993 0.001522596 0.000339933 0.004339051 0.001731463 0.002534455 0.000520408 0.000914824 0.000011952 -0.001932939 -0.002582297 0.002024539 -0.000290416 0.003296789 0.001030052 -0.003024386 0.002117682 0.001212933 0.001870853 -0.001456703 0.001689707 -0.000898846 -0.002522467 -0.001613232 0.003148150 0.000727579 0.000685957 -0.002626093 -0.001309493 0.000116350 0.000738965 0.000149993 -0.000716721 0.002277983 -0.001589670 -0.002761606 0.000645495 0.001303298 0.001638988 -0.003842042 0.000530650 0.001545063 0.002457801 -0.002366406 -0.000123241 0.001986020 0.002405347 0.001711857 -0.002882612 -0.000306383 -0.002569701 -0.000364933 -0.002777308 0.004339051 0.001790410 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.329282430134 -688.329323981331 -0.000041551197 -688.329324164338 -0.000000183007 -688.329324394263 -0.000000229925 -688.329324411065 -0.000000016802 -688.329324411411 -0.000000000346 -688.329324411600 -0.000000000189 -688.329324412 7 6.859608681581e+02 -2.845773798378e+03 8.624618575971e+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) PT32252.100S Fri Sep 30 04:17:28 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 -0.789032 0.426120 0.350622 0.348668 0.360887 0.389927 -0.697389 0.396109 -0.818743 0.397416 0.302064 0.418502 -0.719838 0.361793 -0.748587 0.403585 -0.779057 0.386965 -0.767253 0.421214 0.342114 -0.615460 0.316827 0.308625 -0.734838 0.384293 0.354467 -0.00000 -19.14550 -19.12975 -19.12859 -19.12675 -19.11346 -19.11280 -19.11261 -19.11248 -19.11205 -1.03418 -1.02645 -1.01879 -1.01295 -1.00774 -1.00087 -0.99893 -0.99214 -0.98715 -0.54847 -0.54664 -0.54044 -0.53363 -0.53021 -0.52363 -0.52152 -0.51974 -0.51852 -0.44440 -0.43410 -0.42218 -0.40777 -0.39643 -0.38992 -0.38494 -0.38124 -0.36631 -0.33954 -0.33167 -0.32721 -0.32476 -0.31928 -0.31841 -0.31592 -0.31242 -0.31081 0.00475 0.03322 0.04572 0.06187 0.07038 0.09017 0.09443 0.10111 0.10861 0.11672 0.12350 0.13121 0.13414 0.14311 0.15058 0.15661 0.15772 0.16569 0.16816 0.17528 0.19387 0.19661 0.20427 0.21569 0.21721 0.22146 0.22412 0.23343 0.24051 0.24108 0.24510 0.25550 0.26014 0.26326 0.26656 0.27101 0.27149 0.27671 0.28099 0.28600 0.28869 0.29630 0.29956 0.30128 0.31275 0.36179 0.39732 0.43467 0.43850 0.44516 0.45746 0.48378 0.49753 0.50973 0.51051 0.52912 0.53264 0.53613 0.54894 0.55675 0.56346 0.57490 0.58446 0.59804 0.61460 0.61969 0.63213 0.65240 0.65781 0.66979 0.68463 0.68818 0.93501 0.94278 0.95225 0.96026 0.96410 0.97061 0.97648 1.01277 1.02595 1.03310 1.03582 1.04533 1.05203 1.05709 1.06348 1.06622 1.06925 1.07770 1.08369 1.08921 1.09320 1.10228 1.11421 1.12465 1.12535 1.14100 1.16490 1.20339 1.22835 1.25329 1.26573 1.27248 1.27846 1.30465 1.31415 1.32006 1.32584 1.34270 1.34694 1.36945 1.37694 1.38840 1.39780 1.42627 1.43861 1.44449 1.46121 1.46692 1.48878 1.50220 1.51438 1.52584 1.55170 1.56796 1.57517 1.58894 1.61213 1.61883 1.63695 1.66481 1.67657 1.69452 1.71294 1.72304 1.73613 1.75024 1.75996 1.77919 1.79822 1.81008 1.82720 1.84461 1.97364 2.04672 2.05030 2.06243 2.09595 2.15941 2.22075 2.23309 2.25878 2.26202 2.33266 2.34605 2.35218 2.37321 2.38279 2.40225 2.42762 2.46967 2.53363 2.54287 2.55736 2.56398 2.57334 2.66328 2.68154 2.69510 2.72027 2.73396 2.73900 2.74938 2.77084 2.79589 2.81016 2.83836 2.85408 2.88155 3.07168 3.07450 3.08066 3.08461 3.09213 3.10591 3.10702 3.11828 3.12157 3.13553 3.14413 3.15354 3.15844 3.16749 3.17354 3.19655 3.20378 3.21901 3.29518 3.30519 3.31570 3.32807 3.33099 3.33846 3.34772 3.35615 3.40367 3.67958 3.68965 3.69960 3.70617 3.71396 3.72668 3.75170 3.76052 3.78193 3.88632 3.90994 3.91764 3.92492 3.93654 3.94106 3.94691 3.95733 3.95993 4.99854 5.01098 5.02186 5.02475 5.02750 5.03568 5.04619 5.05422 5.06997 5.35375 5.37527 5.39877 5.43050 5.44344 5.46399 5.47884 5.50627 5.55035 5.59869 5.65180 5.66244 5.66592 5.67647 5.72823 5.75155 5.77395 5.80171 49.86399 49.90875 49.91455 49.91867 49.92092 49.93037 49.94330 49.95028 49.97850 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 -0.779457 0.407397 0.354898 0.361551 0.377110 0.366120 -0.787286 0.383407 -0.790098 0.383179 0.414002 0.415382 -0.751763 0.382524 -0.754938 0.391566 -0.770741 0.393452 -0.766908 0.407710 0.356895 -0.658327 0.329203 0.326511 -0.749959 0.390121 0.368450 -0.00000 2.15346587e+00 1.74784978e+00 3.31543674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4736 4.4426 0.8427 7.0998 -35.3619 -57.7682 -76.2079 -10.8836 -1.4723 -22.1034 21.0841 -1.3222 -19.7619 -10.8836 -1.4723 -22.1034 126.5579 15.9654 1.3524 -22.4182 57.4805 12.5482 16.8574 3.5085 2.7103 -10.3555 -625.7843 -763.8134 -828.1420 -100.1219 -22.1512 -73.6552 -173.2165 7.1744 -104.6226 -377.8885 -299.5110 -210.6754 -42.7553 -8.6527 -6.5515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3293244 3.915E-9 6.872E-6 12.7341831,-1.4529704,-11.2812127,4.9250065,15.0042632,-13.1474146 C01 [X(H18O9)] 0.9558654 2.48154 0.854749 0.000006379 0.000006252 0.000001888 -0.000000758 -0.000004452 0.000005416 0.000001208 0.000002728 0.000004121 0.000001059 -0.000003341 -0.000001738 0.000004270 -0.000005913 -0.000000523 0.000002999 -0.000002689 0.000002213 0.000001393 0.000003879 0.000010389 0.000000911 0.000003997 0.000001147 -0.000009504 -0.000011949 -0.000003885 0.000005664 0.000010529 -0.000001464 0.000002690 0.000004800 0.000001991 -0.000011237 0.000008023 -0.000004107 0.000018005 -0.000003482 0.000002311 -0.000000628 0.000000077 0.000018004 -0.000001730 -0.000010867 -0.000021162 -0.000003704 -0.000002626 -0.000007295 0.000006428 -0.000000364 0.000000632 0.000006192 -0.000009073 -0.000004741 0.000003079 -0.000014644 0.000006506 0.000000530 0.000010213 -0.000005779 -0.000003112 -0.000004167 -0.000008290 -0.000002599 0.000011492 0.000000169 -0.000008306 0.000006662 0.000004957 -0.000004931 0.000006232 0.000001518 -0.000012061 -0.000002613 -0.000008281 -0.000002810 0.000010034 -0.000001379 0.000000572 -0.000008737 0.000007382 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:.4289,-2.1298,1.2277;1.2,-1.6961,.7841;.7883,-2.8255,1.7912;-3.7288,.132,-.6401;-1.903,-1.6631,-.8464;-.1008,-1.2268,-1.9449;2.3323,-.8322,-.2083;1.7409,-.6603,-.9752;-.0019,2.181,1.0404;-.4153,1.3764,1.4261;2.5027,.043,.1903;.9601,2.0123,1.047;-1.2528,-2.371,-1.0219;-.7085,-2.4068,-.2106;-2.7987,-.0833,-.5011;-2.278,.6277,-.9362;.5013,-.5301,-2.2805;.0329,.3038,-2.0735;-.9536,1.7198,-1.4563;-.5719,1.9932,-.5843;-1.1247,2.531,-1.9497;2.7742,1.6939,.9664;3.2371,1.6932,1.8147;3.2663,2.3111,.4089;-1.3487,-.0917,1.9224;-.7268,-.8307,1.7633;-1.9564,-.1178,1.1573; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF169 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:.4289,-2.1298,1.2277;1.2,-1.6961,.7841;.7883,-2.8255,1.7912;-3.7288,.132,-.6401;-1.903,-1.6631,-.8464;-.1008,-1.2268,-1.9449;2.3323,-.8322,-.2083;1.7409,-.6603,-.9752;-.0019,2.181,1.0404;-.4153,1.3764,1.4261;2.5027,.043,.1903;.9601,2.0123,1.047;-1.2528,-2.371,-1.0219;-.7085,-2.4068,-.2106;-2.7987,-.0833,-.5011;-2.278,.6277,-.9362;.5013,-.5301,-2.2805;.0329,.3038,-2.0735;-.9536,1.7198,-1.4563;-.5719,1.9932,-.5843;-1.1247,2.531,-1.9497;2.7742,1.6939,.9664;3.2371,1.6932,1.8147;3.2663,2.3111,.4089;-1.3487,-.0917,1.9224;-.7268,-.8307,1.7633;-1.9564,-.1178,1.1573; Optimization 9Agua-solo CONF169 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/CONF169/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 5 6 6 7 7 8 9 9 9 10 12 13 15 15 16 17 18 19 19 22 22 25 25 2 3 14 26 7 15 13 15 13 17 8 11 17 10 12 20 25 22 14 16 27 19 18 19 20 21 23 24 26 27 0.9896 0.9647 1.8545 1.8193 1.7359 0.9647 0.977 1.8486 1.8677 0.98 0.9836 0.9767 1.8049 0.9833 0.9767 1.732 1.8091 1.8436 0.9776 0.9829 1.8603 1.7936 0.9786 1.8328 0.9903 0.9648 0.9663 0.9664 0.979 0.9774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 14 13 2 2 8 10 10 12 5 5 6 1 4 4 4 5 5 16 6 6 8 16 16 16 18 18 20 12 12 23 10 10 26 15 1 1 1 1 1 1 5 7 7 7 9 9 9 13 13 13 14 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 27 3 14 26 14 26 26 15 8 11 11 12 20 20 6 14 14 13 5 16 27 16 27 27 8 18 18 18 20 21 20 21 21 23 24 24 26 27 27 25 106.7146 101.2829 108.2997 125.0115 125.4243 86.8686 167.1977 98.0786 109.0581 105.4595 105.6691 98.0959 108.1618 93.1736 104.3602 95.1138 168.4143 129.1129 106.595 124.6897 106.188 86.0596 99.6831 97.064 103.8429 103.7217 91.4154 101.3847 121.9636 107.5962 124.9447 106.6483 115.6624 114.5795 105.2455 103.8982 97.3398 104.3309 168.1823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 13 7 9 9 15 17 9 1 1 13 7 9 9 15 17 9 1 2 6 8 10 12 16 18 20 26 2 6 8 10 12 16 18 20 26 7 17 17 25 22 19 19 19 25 7 17 17 25 22 19 19 19 25 4 2 9 6 1 1 1 1 5 4 2 9 6 1 1 1 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.7338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.0043 180.413 175.2135 180.1203 163.9309 171.4625 170.4719 173.9643 183.2873 187.8418 188.3076 187.4294 177.1097 182.5111 183.5213 175.006 185.185 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 3 14 14 26 26 2 3 26 2 2 3 3 14 14 15 15 13 13 13 2 2 11 11 10 10 10 12 12 12 10 10 20 20 12 12 20 20 5 5 14 14 5 6 4 4 4 5 5 5 27 27 27 4 5 16 6 6 6 8 8 8 10 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 25 25 7 7 7 7 7 7 14 14 14 25 25 25 25 25 25 13 13 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 22 25 25 25 25 17 17 17 17 14 14 19 19 19 19 19 19 19 19 19 27 27 27 19 19 19 19 19 19 27 27 8 11 8 11 8 11 13 13 13 10 27 10 27 10 27 6 14 4 16 27 6 18 6 18 16 18 21 16 18 21 23 24 23 24 26 27 26 27 8 18 8 18 1 1 18 20 21 18 20 21 18 20 21 25 25 25 16 20 21 16 20 21 15 15 147.8044 -104.1247 16.0846 124.1556 -72.0716 35.9993 -42.1888 -162.0452 65.8547 -4.0782 95.6673 124.1179 -136.1366 -104.3555 -4.61 -32.6147 63.49 160.58 32.3137 -66.6356 -16.7347 88.7153 -127.9866 -22.5365 20.561 -72.3479 148.7561 128.7129 35.804 -103.092 -71.6136 165.3523 -175.4533 61.5125 -22.6506 -128.719 87.7452 -18.3232 112.2702 7.7775 7.8307 -96.6621 -64.9653 29.6397 -137.2674 115.1948 -2.7494 6.2651 -101.2727 140.7831 92.4444 -15.0933 -133.0375 -152.3293 71.5032 -34.2644 -6.1318 95.3929 -137.1774 -105.2504 -3.7257 123.7041 41.9477 -64.4837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00016 0.00028 0.00063 0.00087 0.00111 0.00149 0.00175 0.00198 0.00266 0.00336 0.00397 0.00473 0.00484 0.00520 0.00554 0.00574 0.00608 0.00716 0.00749 0.00791 0.00855 0.00910 0.00915 0.00963 0.01001 0.01026 0.01033 0.01068 0.01102 0.01151 0.01257 0.01271 0.01293 0.01303 0.01338 0.01390 0.01432 0.01471 0.01521 0.01592 0.01652 0.01686 0.01985 0.02056 0.02913 0.03191 0.04014 0.04411 0.04522 0.05041 0.05264 0.05687 0.05884 0.08369 0.11863 0.31115 0.36174 0.39536 0.42052 0.43156 0.43254 0.44473 0.44566 0.45101 0.46219 0.47140 0.47701 0.48698 0.52199 0.52530 0.52785 0.52789 0.52818 0.58385 Angle between quadratic step and forces= 72.80 degrees. 1 2 3 0.00076499 0.00000149 0.00000000 0.00000323 0.00000106 0.00000106 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 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 1.87015 1.82306 3.50452 3.43802 3.28036 1.82303 1.84636 3.49342 3.52942 1.85199 1.85870 1.84561 3.41068 1.85823 1.84578 3.27307 3.41868 3.48390 1.84747 1.85732 3.51552 3.38935 1.84925 3.46349 1.87147 1.82320 1.82605 1.82620 1.85003 1.84703 1.86252 1.76772 1.89019 2.18186 2.18907 1.51614 2.91815 1.71179 1.90342 1.84062 1.84427 1.71210 1.88778 1.62619 1.82143 1.66005 2.93938 2.25344 1.86043 2.17625 1.85333 1.50202 1.73980 1.69409 1.81240 1.81029 1.59550 1.76950 2.12867 1.87791 2.18070 1.86136 2.01869 1.99979 1.83688 1.81337 1.69890 1.82092 2.93533 2.96241 3.01949 3.14880 3.05805 3.14369 2.86113 2.99259 2.97530 3.03625 3.19897 3.27846 3.28659 3.27126 3.09115 3.18542 3.20305 3.05443 3.23209 2.57967 -1.81732 0.28073 2.16692 -1.25789 0.62831 -0.73633 -2.82822 1.14938 -0.07118 1.66971 2.16627 -2.37603 -1.82135 -0.08046 -0.56923 1.10811 2.80265 0.56398 -1.16301 -0.29208 1.54837 -2.23379 -0.39334 0.35886 -1.26271 2.59628 2.24646 0.62490 -1.79930 -1.24989 2.88594 -3.06224 1.07360 -0.39533 -2.24657 1.53144 -0.31980 1.95949 0.13574 0.13667 -1.68707 -1.13386 0.51731 -2.39577 2.01053 -0.04799 0.10935 -1.76754 2.45713 1.61346 -0.26343 -2.32194 -2.65865 1.24797 -0.59803 -0.10702 1.66492 -2.39420 -1.83697 -0.06503 2.15904 0.73213 -1.12545 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00105 0.00039 0.00011 -0.00000 -0.00007 0.00057 -0.00028 0.00002 0.00000 0.00000 0.00007 -0.00004 -0.00001 -0.00007 0.00041 0.00013 0.00005 0.00001 0.00066 -0.00014 -0.00002 0.00024 -0.00000 0.00001 0.00000 -0.00000 -0.00006 -0.00001 0.00008 -0.00002 0.00075 -0.00129 0.00154 -0.00128 -0.00077 0.00014 -0.00018 -0.00001 0.00005 -0.00002 -0.00025 0.00010 0.00012 0.00050 0.00042 0.00341 -0.00001 -0.00282 0.00074 -0.00137 -0.00067 -0.00024 0.00000 -0.00009 -0.00023 0.00064 -0.00055 0.00053 -0.00019 0.00002 -0.00037 0.00043 0.00000 -0.00045 0.00043 0.00007 0.00057 -0.00027 0.00001 0.00000 -0.00013 -0.00012 0.00003 -0.00009 -0.00046 0.00011 -0.00042 -0.00035 0.00005 0.00037 0.00009 -0.00042 0.00004 -0.00007 -0.00002 -0.00168 -0.00171 -0.00026 -0.00028 0.00104 0.00101 0.00622 0.00694 0.00674 -0.00150 -0.00112 0.00104 0.00143 -0.00109 -0.00071 0.00150 0.00205 0.00128 -0.00308 -0.00198 0.00032 0.00023 0.00047 0.00038 0.00023 0.00032 0.00002 0.00017 0.00025 -0.00005 0.00062 0.00051 0.00074 0.00063 0.00111 0.00101 0.00079 0.00068 0.00118 0.00130 0.00103 0.00116 -0.00700 -0.00675 -0.00390 -0.00441 -0.00486 0.00144 0.00093 0.00048 -0.00004 -0.00055 -0.00100 0.00537 0.00373 0.00318 -0.00123 -0.00061 -0.00011 -0.00094 -0.00032 0.00018 -0.00332 -0.00299 -0.00002 -0.00000 -0.00105 0.00039 0.00011 -0.00000 -0.00007 0.00057 -0.00028 0.00002 0.00000 0.00000 0.00007 -0.00004 -0.00001 -0.00007 0.00041 0.00013 0.00005 0.00001 0.00065 -0.00014 -0.00002 0.00024 -0.00000 0.00001 0.00000 -0.00000 -0.00006 -0.00001 0.00008 -0.00003 0.00075 -0.00129 0.00153 -0.00128 -0.00077 0.00014 -0.00018 -0.00001 0.00005 -0.00002 -0.00025 0.00010 0.00012 0.00049 0.00042 0.00341 -0.00002 -0.00282 0.00074 -0.00136 -0.00067 -0.00024 0.00000 -0.00009 -0.00023 0.00064 -0.00055 0.00053 -0.00019 0.00002 -0.00037 0.00043 0.00000 -0.00045 0.00042 0.00007 0.00057 -0.00027 0.00001 0.00000 -0.00013 -0.00012 0.00003 -0.00009 -0.00046 0.00011 -0.00042 -0.00035 0.00005 0.00037 0.00009 -0.00042 0.00004 -0.00007 -0.00002 -0.00168 -0.00171 -0.00026 -0.00028 0.00104 0.00101 0.00622 0.00694 0.00674 -0.00150 -0.00112 0.00104 0.00143 -0.00109 -0.00071 0.00150 0.00205 0.00129 -0.00309 -0.00198 0.00032 0.00023 0.00047 0.00038 0.00023 0.00032 0.00002 0.00017 0.00025 -0.00005 0.00062 0.00051 0.00074 0.00063 0.00111 0.00101 0.00079 0.00068 0.00118 0.00130 0.00103 0.00116 -0.00700 -0.00675 -0.00390 -0.00441 -0.00486 0.00144 0.00093 0.00048 -0.00004 -0.00055 -0.00100 0.00537 0.00373 0.00318 -0.00123 -0.00061 -0.00011 -0.00094 -0.00032 0.00018 -0.00332 -0.00299 1.87013 1.82306 3.50347 3.43841 3.28047 1.82303 1.84629 3.49399 3.52914 1.85201 1.85871 1.84562 3.41076 1.85818 1.84577 3.27300 3.41909 3.48403 1.84752 1.85733 3.51617 3.38921 1.84923 3.46372 1.87146 1.82320 1.82605 1.82620 1.84997 1.84702 1.86260 1.76769 1.89094 2.18057 2.19060 1.51486 2.91738 1.71194 1.90324 1.84061 1.84433 1.71208 1.88753 1.62629 1.82154 1.66054 2.93980 2.25685 1.86041 2.17343 1.85407 1.50066 1.73913 1.69384 1.81240 1.81019 1.59527 1.77013 2.12812 1.87844 2.18051 1.86139 2.01832 2.00022 1.83688 1.81291 1.69933 1.82098 2.93590 2.96214 3.01951 3.14880 3.05792 3.14357 2.86116 2.99250 2.97484 3.03636 3.19854 3.27811 3.28664 3.27163 3.09124 3.18500 3.20310 3.05436 3.23207 2.57799 -1.81903 0.28047 2.16664 -1.25685 0.62932 -0.73012 -2.82128 1.15612 -0.07268 1.66859 2.16731 -2.37461 -1.82244 -0.08117 -0.56773 1.11016 2.80394 0.56089 -1.16500 -0.29176 1.54861 -2.23332 -0.39295 0.35909 -1.26239 2.59630 2.24663 0.62515 -1.79934 -1.24928 2.88645 -3.06150 1.07423 -0.39421 -2.24556 1.53223 -0.31912 1.96066 0.13704 0.13770 -1.68592 -1.14086 0.51056 -2.39967 2.00612 -0.05285 0.11078 -1.76661 2.45761 1.61342 -0.26398 -2.32294 -2.65328 1.25170 -0.59485 -0.10825 1.66431 -2.39431 -1.83790 -0.06535 2.15922 0.72881 -1.12844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.003695 0.000766 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.763787e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 609.0377258491 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) -0.0258946030 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.989642 0.000000 0.964722 1.568199 0.000000 5.088269 5.446343 5.921274 0.000000 3.155592 3.505456 3.943515 2.568702 0.000000 3.340879 3.059360 4.159898 4.087878 2.155211 0.000000 2.714526 1.735892 3.217948 6.152415 4.362950 3.015197 0.000000 2.955252 2.112023 3.639844 5.536923 3.781573 2.157083 0.983583 0.000000 4.336264 4.067188 5.123751 4.572952 4.685213 4.531501 4.010819 3.895309 0.000000 3.611805 3.530071 4.386083 4.098382 4.076277 4.270665 3.885587 3.816238 0.983331 0.000000 3.177725 2.252631 3.705494 6.287150 4.836915 3.598529 0.976656 1.559941 3.400955 3.437945 0.000000 4.179868 3.725411 4.897688 5.326101 5.028997 4.535210 3.398414 3.441197 0.976744 1.561977 2.644099 0.000000 2.819078 3.119818 3.505167 3.541302 0.977049 1.867689 3.985327 3.448313 5.151516 4.553757 4.626077 5.328240 0.000000 1.854512 2.266445 2.534334 3.968850 1.544091 2.183929 3.424297 3.103931 4.807483 4.132443 4.058829 4.888137 0.977639 0.000000 4.194574 4.499154 5.063679 0.964706 1.848639 3.266638 5.193607 4.600659 3.914702 3.394859 5.347761 4.573446 2.809753 3.138816 0.000000 4.428715 4.522799 5.363330 1.561492 2.323048 3.032602 4.890346 4.220443 3.391154 3.100049 4.946243 4.041670 3.170255 3.492571 0.982852 0.000000 3.856409 3.352557 4.682954 4.585024 3.020063 0.980030 2.781734 1.804855 4.316452 4.267725 3.230934 4.212651 2.837200 3.044678 3.775701 3.297261 0.000000 4.120297 3.677952 5.029774 4.029162 3.020261 1.541753 3.171191 2.247896 3.636106 3.687542 3.360396 3.676379 3.148525 3.371530 3.261932 2.595847 0.978583 0.000000 4.892257 4.617955 5.851474 3.299783 3.566087 3.106139 4.343620 3.627256 2.711447 2.952215 4.179542 3.164535 4.124601 4.317441 2.750923 1.793567 2.803217 1.832798 0.000000 4.613439 4.315435 5.541915 3.665097 3.899855 3.527193 4.069179 3.541636 1.732033 2.108695 3.722373 2.237993 4.438572 4.417926 3.045836 2.213344 3.224240 2.331811 0.990337 0.000000 5.850845 5.544911 6.807771 3.775164 4.406076 3.894744 5.127743 4.398385 3.213090 3.637607 4.891511 3.687209 4.990649 5.251618 3.425693 2.445365 3.481860 2.513097 0.964794 1.568143 0.000000 4.493247 3.742153 5.004925 6.878183 6.035925 5.027095 2.820666 3.221821 2.819531 3.238072 1.844299 1.843599 6.057530 5.507310 6.030702 5.502843 4.544782 4.322968 4.446009 3.700128 4.940212 0.000000 4.779715 4.086505 5.139666 7.548920 6.690799 5.813941 3.359836 3.944773 3.365766 3.686610 2.429213 2.423963 6.687523 6.039824 6.704406 6.254443 5.403541 5.226342 5.316165 4.511465 5.822095 0.966302 0.000000 5.333177 4.524205 5.868240 7.401348 6.640183 5.421654 3.336698 3.615558 3.331216 3.932221 2.403145 2.411413 6.662706 6.200128 6.583717 5.948271 4.790717 4.543827 4.651493 3.977358 4.989164 0.966384 1.535821 0.000000 2.792241 3.219627 3.472472 3.504413 3.231588 4.219217 4.317176 4.273835 2.785060 1.809087 4.225144 3.244010 3.724715 3.212403 2.824123 3.090712 4.612948 4.246434 3.853924 3.351653 4.682065 4.593582 4.922103 5.418719 0.000000 1.819319 2.328082 2.505047 3.964218 2.981111 3.781422 3.639321 3.690232 3.180906 2.254337 3.696897 3.382480 3.225888 2.525970 3.158944 3.438087 4.236821 4.072434 4.113626 3.675535 5.024514 4.389262 4.699462 5.258324 0.978992 0.000000 3.121306 3.548644 3.907243 2.536594 2.530937 3.781066 4.557155 4.302561 3.019610 2.163309 4.565552 3.613233 3.212567 2.944099 1.860333 2.245421 4.246002 3.817428 3.348574 3.066970 4.166716 5.069275 5.539323 5.808296 0.977404 1.545132 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:-.1897,-2.1386,1.2693;.5322,-2.0796,.5948;-.0317,-2.9449,1.7749;-3.2567,1.8282,.4046;-2.556,-.5855,-.1257;-1.1417,-.9599,-1.7082;1.5958,-1.7757,-.743;.9509,-1.3239,-1.3324;1.2973,1.909,.8126;.6992,1.3607,1.3682;2.241,-1.0885,-.4877;2.0429,1.3257,.5726;-2.3658,-1.502,-.4059;-1.6882,-1.8132,.2264;-2.5212,1.2121,.3043;-1.8873,1.6307,-.3192;-.4167,-.5948,-2.2573;-.3875,.351,-2.0078;-.4253,2.0316,-1.2777;.268,2.0669,-.5714;-.3521,2.8533,-1.7781;3.4226,.2293,.0308;4.0569,-.0155,.7175;3.9559,.5824,-.6936;-.6033,.4496,2.232;-.4462,-.4828,1.9779;-1.349,.732,1.6668; 0.8096593 0.6384683 0.5673237 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.40D-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 -688.329324411609 -688.329324412 1 6.859608881406e+02 -2.845773798956e+03 8.624618381925e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.92D+01 1.36D+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= 1.27D+00 1.42D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.09D-02 1.04D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 2.61D-05 4.62D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.17D-08 2.00D-05. 51 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.80D-11 5.43D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.20D-14 2.96D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 4.98D-17 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 461 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.031 -0.434 98.160 -0.477 -2.543 97.139 94.234 -0.925 91.886 -0.334 -3.518 89.680 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4412.800S Fri Sep 30 04:26:45 2022 -19.14550 -19.12975 -19.12859 -19.12675 -19.11346 -19.11281 -19.11261 -19.11248 -19.11205 -1.03418 -1.02645 -1.01879 -1.01295 -1.00774 -1.00087 -0.99893 -0.99214 -0.98715 -0.54847 -0.54664 -0.54044 -0.53363 -0.53021 -0.52363 -0.52152 -0.51974 -0.51852 -0.44440 -0.43410 -0.42218 -0.40777 -0.39643 -0.38992 -0.38494 -0.38124 -0.36631 -0.33954 -0.33167 -0.32721 -0.32476 -0.31928 -0.31841 -0.31592 -0.31242 -0.31081 0.00475 0.03322 0.04572 0.06187 0.07038 0.09017 0.09443 0.10111 0.10861 0.11672 0.12350 0.13121 0.13414 0.14311 0.15058 0.15661 0.15772 0.16569 0.16816 0.17528 0.19387 0.19661 0.20427 0.21569 0.21721 0.22146 0.22412 0.23343 0.24051 0.24108 0.24510 0.25550 0.26014 0.26326 0.26656 0.27101 0.27149 0.27671 0.28099 0.28600 0.28869 0.29629 0.29956 0.30128 0.31275 0.36179 0.39732 0.43467 0.43850 0.44516 0.45746 0.48378 0.49753 0.50973 0.51051 0.52912 0.53264 0.53613 0.54894 0.55675 0.56346 0.57490 0.58446 0.59804 0.61460 0.61969 0.63213 0.65240 0.65781 0.66979 0.68463 0.68818 0.93501 0.94278 0.95225 0.96026 0.96410 0.97061 0.97648 1.01277 1.02595 1.03310 1.03582 1.04533 1.05203 1.05709 1.06348 1.06622 1.06925 1.07770 1.08369 1.08921 1.09320 1.10228 1.11421 1.12465 1.12535 1.14100 1.16490 1.20339 1.22835 1.25329 1.26573 1.27248 1.27846 1.30465 1.31415 1.32006 1.32584 1.34270 1.34694 1.36945 1.37694 1.38840 1.39780 1.42627 1.43861 1.44449 1.46121 1.46692 1.48878 1.50220 1.51438 1.52584 1.55170 1.56796 1.57517 1.58894 1.61213 1.61883 1.63695 1.66481 1.67657 1.69452 1.71294 1.72304 1.73613 1.75024 1.75996 1.77919 1.79822 1.81008 1.82720 1.84461 1.97364 2.04672 2.05030 2.06243 2.09595 2.15941 2.22075 2.23309 2.25878 2.26202 2.33266 2.34605 2.35218 2.37321 2.38279 2.40225 2.42762 2.46967 2.53363 2.54287 2.55736 2.56398 2.57334 2.66328 2.68154 2.69510 2.72027 2.73396 2.73900 2.74938 2.77084 2.79589 2.81016 2.83836 2.85408 2.88155 3.07168 3.07450 3.08066 3.08461 3.09213 3.10591 3.10702 3.11828 3.12157 3.13553 3.14413 3.15354 3.15844 3.16749 3.17354 3.19655 3.20378 3.21901 3.29518 3.30519 3.31570 3.32807 3.33099 3.33846 3.34771 3.35615 3.40367 3.67958 3.68965 3.69960 3.70617 3.71396 3.72668 3.75170 3.76052 3.78193 3.88632 3.90994 3.91764 3.92492 3.93654 3.94106 3.94691 3.95733 3.95993 4.99854 5.01098 5.02186 5.02475 5.02750 5.03568 5.04619 5.05422 5.06997 5.35375 5.37527 5.39877 5.43050 5.44344 5.46399 5.47884 5.50627 5.55035 5.59869 5.65180 5.66244 5.66592 5.67647 5.72823 5.75155 5.77395 5.80171 49.86399 49.90875 49.91455 49.91867 49.92092 49.93036 49.94330 49.95028 49.97850 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 -0.779458 0.407397 0.354898 0.361551 0.377110 0.366120 -0.787286 0.383407 -0.790098 0.383179 0.414002 0.415382 -0.751763 0.382524 -0.754938 0.391566 -0.770741 0.393452 -0.766909 0.407710 0.356895 -0.658327 0.329203 0.326511 -0.749960 0.390121 0.368451 -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 -0.017162 0.010122 0.008463 0.007872 -0.001821 -0.011169 -0.002303 -0.002613 0.008612 0.00000 2.15346601e+00 1.74785004e+00 3.31543714e-01 1.02030646e+02 -4.33608916e-01 9.81603970e+01 -4.76790019e-01 -2.54345033e+00 9.71387629e+01 -14.5547 -0.0012 -0.0007 0.0007 4.0030 7.5823 43.1454 49.5712 56.4507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.0568 49.3078 56.3895 57.4496 65.4705 68.4901 72.0194 102.1483 157.8944 161.1904 175.1624 179.0198 185.3125 188.1349 197.2115 203.9465 209.8413 213.6672 221.3629 225.9627 227.4061 235.7580 256.6596 264.7584 275.4560 282.2859 310.1434 429.1538 432.9803 470.0125 489.1342 515.7031 534.4788 562.3897 574.0184 590.1089 591.8720 637.7672 646.2387 686.1482 689.8039 709.9103 714.2583 729.9420 768.8622 793.8262 874.8691 876.5964 1587.6381 1595.2875 1599.1386 1609.1286 1625.4443 1637.0844 1645.3845 1649.5779 1652.7359 3267.3333 3282.1763 3411.0784 3419.5333 3436.8453 3486.2777 3516.7435 3536.0018 3553.0346 3555.4316 3559.0354 3578.5253 3584.6439 3775.7943 3833.6692 3833.6906 3836.0850 3855.4446 4.0036 6.6130 6.3454 6.6548 6.4609 5.9493 7.0506 7.6137 1.6831 2.1581 3.8260 3.7438 6.4761 4.7406 3.9861 2.8458 3.0814 1.5473 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0.000007329 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:.4289,-2.1298,1.2277;1.2,-1.6961,.7841;.7883,-2.8255,1.7912;-3.7288,.132,-.6401;-1.903,-1.6631,-.8464;-.1008,-1.2268,-1.9449;2.3323,-.8322,-.2083;1.7409,-.6603,-.9752;-.0019,2.181,1.0404;-.4153,1.3764,1.4261;2.5027,.043,.1903;.9601,2.0123,1.047;-1.2528,-2.371,-1.0219;-.7085,-2.4068,-.2106;-2.7987,-.0833,-.5011;-2.278,.6277,-.9362;.5013,-.5301,-2.2805;.0329,.3038,-2.0735;-.9536,1.7198,-1.4563;-.5719,1.9932,-.5843;-1.1247,2.531,-1.9497;2.7742,1.6939,.9664;3.2371,1.6932,1.8147;3.2663,2.3111,.4089;-1.3487,-.0917,1.9224;-.7268,-.8307,1.7633;-1.9564,-.1178,1.1573; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4289,-2.1298,1.2277;1.2,-1.6961,.7841;.7883,-2.8255,1.7912;-3.7288,.132,-.6401;-1.903,-1.6631,-.8464;-.1008,-1.2268,-1.9449;2.3323,-.8322,-.2083;1.7409,-.6603,-.9752;-.0019,2.181,1.0404;-.4153,1.3764,1.4261;2.5027,.043,.1903;.9601,2.0123,1.047;-1.2528,-2.371,-1.0219;-.7085,-2.4068,-.2106;-2.7987,-.0833,-.5011;-2.278,.6277,-.9362;.5013,-.5301,-2.2805;.0329,.3038,-2.0735;-.9536,1.7198,-1.4563;-.5719,1.9932,-.5843;-1.1247,2.531,-1.9497;2.7742,1.6939,.9664;3.2371,1.6932,1.8147;3.2663,2.3111,.4089;-1.3487,-.0917,1.9224;-.7268,-.8307,1.7633;-1.9564,-.1178,1.1573; 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 CONF169 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 45 609.0377258491 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) -0.0258946030 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989642 0.000000 0.964722 1.568199 0.000000 5.088269 5.446343 5.921274 0.000000 3.155592 3.505456 3.943515 2.568702 0.000000 3.340879 3.059360 4.159898 4.087878 2.155211 0.000000 2.714526 1.735892 3.217948 6.152415 4.362950 3.015197 0.000000 2.955252 2.112023 3.639844 5.536923 3.781573 2.157083 0.983583 0.000000 4.336264 4.067188 5.123751 4.572952 4.685213 4.531501 4.010819 3.895309 0.000000 3.611805 3.530071 4.386083 4.098382 4.076277 4.270665 3.885587 3.816238 0.983331 0.000000 3.177725 2.252631 3.705494 6.287150 4.836915 3.598529 0.976656 1.559941 3.400955 3.437945 0.000000 4.179868 3.725411 4.897688 5.326101 5.028997 4.535210 3.398414 3.441197 0.976744 1.561977 2.644099 0.000000 2.819078 3.119818 3.505167 3.541302 0.977049 1.867689 3.985327 3.448313 5.151516 4.553757 4.626077 5.328240 0.000000 1.854512 2.266445 2.534334 3.968850 1.544091 2.183929 3.424297 3.103931 4.807483 4.132443 4.058829 4.888137 0.977639 0.000000 4.194574 4.499154 5.063679 0.964706 1.848639 3.266638 5.193607 4.600659 3.914702 3.394859 5.347761 4.573446 2.809753 3.138816 0.000000 4.428715 4.522799 5.363330 1.561492 2.323048 3.032602 4.890346 4.220443 3.391154 3.100049 4.946243 4.041670 3.170255 3.492571 0.982852 0.000000 3.856409 3.352557 4.682954 4.585024 3.020063 0.980030 2.781734 1.804855 4.316452 4.267725 3.230934 4.212651 2.837200 3.044678 3.775701 3.297261 0.000000 4.120297 3.677952 5.029774 4.029162 3.020261 1.541753 3.171191 2.247896 3.636106 3.687542 3.360396 3.676379 3.148525 3.371530 3.261932 2.595847 0.978583 0.000000 4.892257 4.617955 5.851474 3.299783 3.566087 3.106139 4.343620 3.627256 2.711447 2.952215 4.179542 3.164535 4.124601 4.317441 2.750923 1.793567 2.803217 1.832798 0.000000 4.613439 4.315435 5.541915 3.665097 3.899855 3.527193 4.069179 3.541636 1.732033 2.108695 3.722373 2.237993 4.438572 4.417926 3.045836 2.213344 3.224240 2.331811 0.990337 0.000000 5.850845 5.544911 6.807771 3.775164 4.406076 3.894744 5.127743 4.398385 3.213090 3.637607 4.891511 3.687209 4.990649 5.251618 3.425693 2.445365 3.481860 2.513097 0.964794 1.568143 0.000000 4.493247 3.742153 5.004925 6.878183 6.035925 5.027095 2.820666 3.221821 2.819531 3.238072 1.844299 1.843599 6.057530 5.507310 6.030702 5.502843 4.544782 4.322968 4.446009 3.700128 4.940212 0.000000 4.779715 4.086505 5.139666 7.548920 6.690799 5.813941 3.359836 3.944773 3.365766 3.686610 2.429213 2.423963 6.687523 6.039824 6.704406 6.254443 5.403541 5.226342 5.316165 4.511465 5.822095 0.966302 0.000000 5.333177 4.524205 5.868240 7.401348 6.640183 5.421654 3.336698 3.615558 3.331216 3.932221 2.403145 2.411413 6.662706 6.200128 6.583717 5.948271 4.790717 4.543827 4.651493 3.977358 4.989164 0.966384 1.535821 0.000000 2.792241 3.219627 3.472472 3.504413 3.231588 4.219217 4.317176 4.273835 2.785060 1.809087 4.225144 3.244010 3.724715 3.212403 2.824123 3.090712 4.612948 4.246434 3.853924 3.351653 4.682065 4.593582 4.922103 5.418719 0.000000 1.819319 2.328082 2.505047 3.964218 2.981111 3.781422 3.639321 3.690232 3.180906 2.254337 3.696897 3.382480 3.225888 2.525970 3.158944 3.438087 4.236821 4.072434 4.113626 3.675535 5.024514 4.389262 4.699462 5.258324 0.978992 0.000000 3.121306 3.548644 3.907243 2.536594 2.530937 3.781066 4.557155 4.302561 3.019610 2.163309 4.565552 3.613233 3.212567 2.944099 1.860333 2.245421 4.246002 3.817428 3.348574 3.066970 4.166716 5.069275 5.539323 5.808296 0.977404 1.545132 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:-.1897,-2.1386,1.2693;.5322,-2.0796,.5948;-.0317,-2.9449,1.7749;-3.2567,1.8282,.4046;-2.556,-.5855,-.1257;-1.1417,-.9599,-1.7082;1.5958,-1.7757,-.743;.9509,-1.3239,-1.3324;1.2973,1.909,.8126;.6992,1.3607,1.3682;2.241,-1.0885,-.4877;2.0429,1.3257,.5726;-2.3658,-1.502,-.4059;-1.6882,-1.8132,.2264;-2.5212,1.2121,.3043;-1.8873,1.6307,-.3192;-.4167,-.5948,-2.2573;-.3875,.351,-2.0078;-.4253,2.0316,-1.2777;.268,2.0669,-.5714;-.3521,2.8533,-1.7781;3.4226,.2293,.0308;4.0569,-.0155,.7175;3.9559,.5824,-.6936;-.6033,.4496,2.232;-.4462,-.4828,1.9779;-1.349,.732,1.6668; 0.8096593 0.6384683 0.5673237 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.40D-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 -688.329324411605 -688.329324412 1 6.859608589705e+02 -2.845773790662e+03 8.624618590688e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT78.100S Fri Sep 30 04:26:56 2022 -19.14550 -19.12975 -19.12859 -19.12675 -19.11346 -19.11280 -19.11261 -19.11248 -19.11205 -1.03418 -1.02645 -1.01879 -1.01295 -1.00774 -1.00087 -0.99893 -0.99214 -0.98715 -0.54847 -0.54664 -0.54044 -0.53363 -0.53021 -0.52363 -0.52152 -0.51974 -0.51852 -0.44440 -0.43410 -0.42218 -0.40777 -0.39643 -0.38992 -0.38494 -0.38124 -0.36631 -0.33954 -0.33167 -0.32721 -0.32476 -0.31928 -0.31841 -0.31592 -0.31242 -0.31081 0.00475 0.03322 0.04572 0.06187 0.07038 0.09017 0.09443 0.10111 0.10861 0.11672 0.12350 0.13121 0.13414 0.14311 0.15058 0.15661 0.15772 0.16569 0.16816 0.17528 0.19387 0.19661 0.20427 0.21569 0.21721 0.22146 0.22412 0.23343 0.24051 0.24108 0.24510 0.25550 0.26014 0.26326 0.26656 0.27101 0.27149 0.27671 0.28099 0.28600 0.28869 0.29630 0.29956 0.30128 0.31275 0.36179 0.39732 0.43467 0.43850 0.44516 0.45746 0.48378 0.49753 0.50973 0.51051 0.52912 0.53264 0.53613 0.54894 0.55675 0.56346 0.57490 0.58446 0.59804 0.61460 0.61969 0.63213 0.65240 0.65781 0.66979 0.68463 0.68818 0.93501 0.94278 0.95225 0.96026 0.96410 0.97061 0.97648 1.01277 1.02595 1.03310 1.03582 1.04533 1.05203 1.05709 1.06348 1.06622 1.06925 1.07770 1.08369 1.08921 1.09320 1.10228 1.11421 1.12465 1.12535 1.14100 1.16490 1.20339 1.22835 1.25329 1.26573 1.27248 1.27846 1.30465 1.31415 1.32006 1.32584 1.34270 1.34694 1.36945 1.37694 1.38840 1.39780 1.42627 1.43861 1.44449 1.46121 1.46692 1.48878 1.50220 1.51438 1.52584 1.55170 1.56796 1.57517 1.58894 1.61213 1.61883 1.63695 1.66481 1.67657 1.69452 1.71294 1.72304 1.73613 1.75024 1.75996 1.77919 1.79822 1.81008 1.82720 1.84461 1.97364 2.04672 2.05030 2.06243 2.09595 2.15941 2.22075 2.23309 2.25878 2.26202 2.33266 2.34605 2.35218 2.37321 2.38279 2.40225 2.42762 2.46967 2.53363 2.54287 2.55736 2.56398 2.57334 2.66328 2.68154 2.69510 2.72027 2.73396 2.73900 2.74938 2.77084 2.79589 2.81016 2.83836 2.85408 2.88155 3.07168 3.07450 3.08066 3.08461 3.09213 3.10591 3.10702 3.11828 3.12157 3.13553 3.14413 3.15354 3.15844 3.16749 3.17354 3.19655 3.20378 3.21901 3.29518 3.30519 3.31570 3.32807 3.33099 3.33846 3.34772 3.35615 3.40367 3.67958 3.68965 3.69960 3.70617 3.71396 3.72668 3.75170 3.76052 3.78193 3.88632 3.90994 3.91764 3.92492 3.93654 3.94106 3.94691 3.95733 3.95994 4.99854 5.01098 5.02186 5.02475 5.02750 5.03568 5.04619 5.05422 5.06997 5.35375 5.37527 5.39877 5.43050 5.44344 5.46399 5.47884 5.50627 5.55035 5.59869 5.65180 5.66244 5.66592 5.67647 5.72823 5.75155 5.77395 5.80171 49.86399 49.90875 49.91455 49.91867 49.92092 49.93037 49.94330 49.95028 49.97850 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 -0.779457 0.407397 0.354898 0.361551 0.377110 0.366120 -0.787286 0.383407 -0.790098 0.383179 0.414001 0.415382 -0.751763 0.382524 -0.754938 0.391566 -0.770741 0.393452 -0.766908 0.407710 0.356895 -0.658327 0.329203 0.326511 -0.749959 0.390121 0.368450 -0.00000 5.4736 4.4426 0.8427 7.0998 -35.3619 -57.7682 -76.2079 -10.8836 -1.4723 -22.1034 21.0841 -1.3222 -19.7619 -10.8836 -1.4723 -22.1034 126.5579 15.9654 1.3524 -22.4182 57.4804 12.5482 16.8574 3.5085 2.7103 -10.3555 -625.7843 -763.8136 -828.1421 -100.1219 -22.1512 -73.6552 -173.2164 7.1744 -104.6226 -377.8885 -299.5111 -210.6754 -42.7553 -8.6527 -6.5515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-solo CONF169 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3293244 RMSD=5.336e-09 Dipole=0.9558655,2.4815398,0.8547489 Quadrupole=12.7341844,-1.4529726,-11.2812118,4.9250057,15.004264,-13.1474142 PG=C01 [X(H18O9)] 0 0.4289102973 -2.1297858047 1.2277070484 0 1.1999692298 -1.6961226871 0.7840903128 0 0.7882785086 -2.8255182808 1.7911776614 0 -3.7287692178 0.1319590874 -0.6400968742 0 -1.9030100658 -1.663104341 -0.8464476017 0 -0.1008038463 -1.2267570363 -1.9448965386 0 2.3322708885 -0.8321619563 -0.2082742493 0 1.7409153113 -0.6603494932 -0.9752260412 0 -0.0019336367 2.1809549961 1.0404381709 0 -0.4152920913 1.3763671916 1.4260708249 0 2.502670613 0.0430425298 0.190270866 0 0.9601080809 2.0122510756 1.0469959822 0 -1.2528174517 -2.370977607 -1.0219196508 0 -0.7085039606 -2.4068029108 -0.2106132116 0 -2.7987111536 -0.0832635639 -0.5010673759 0 -2.277974547 0.6277251992 -0.9361846425 0 0.5012596253 -0.5300965147 -2.2805188856 0 0.0328922554 0.3037987156 -2.0734565104 0 -0.9536438579 1.719765465 -1.4562592047 0 -0.5719175309 1.9931705688 -0.5843061276 0 -1.1246542523 2.5309997439 -1.9496979101 0 2.7742225565 1.6938911026 0.9664124314 0 3.2370620307 1.693229293 1.8146569528 0 3.2662835292 2.3111236791 0.4089196539 0 -1.3487470688 -0.0916631017 1.9224015729 0 -0.7267600623 -0.8307397581 1.763270095 0 -1.9563940017 -0.1178432533 1.1572887541 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4289,-2.1298,1.2277;1.2,-1.6961,.7841;.7883,-2.8255,1.7912;-3.7288,.132,-.6401;-1.903,-1.6631,-.8464;-.1008,-1.2268,-1.9449;2.3323,-.8322,-.2083;1.7409,-.6603,-.9752;-.0019,2.181,1.0404;-.4153,1.3764,1.4261;2.5027,.043,.1903;.9601,2.0123,1.047;-1.2528,-2.371,-1.0219;-.7085,-2.4068,-.2106;-2.7987,-.0833,-.5011;-2.278,.6277,-.9362;.5013,-.5301,-2.2805;.0329,.3038,-2.0735;-.9536,1.7198,-1.4563;-.5719,1.9932,-.5843;-1.1247,2.531,-1.9497;2.7742,1.6939,.9664;3.2371,1.6932,1.8147;3.2663,2.3111,.4089;-1.3487,-.0917,1.9224;-.7268,-.8307,1.7633;-1.9564,-.1178,1.1573; 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 CONF169 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 45 609.0377258491 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) -0.0258946030 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989642 0.000000 0.964722 1.568199 0.000000 5.088269 5.446343 5.921274 0.000000 3.155592 3.505456 3.943515 2.568702 0.000000 3.340879 3.059360 4.159898 4.087878 2.155211 0.000000 2.714526 1.735892 3.217948 6.152415 4.362950 3.015197 0.000000 2.955252 2.112023 3.639844 5.536923 3.781573 2.157083 0.983583 0.000000 4.336264 4.067188 5.123751 4.572952 4.685213 4.531501 4.010819 3.895309 0.000000 3.611805 3.530071 4.386083 4.098382 4.076277 4.270665 3.885587 3.816238 0.983331 0.000000 3.177725 2.252631 3.705494 6.287150 4.836915 3.598529 0.976656 1.559941 3.400955 3.437945 0.000000 4.179868 3.725411 4.897688 5.326101 5.028997 4.535210 3.398414 3.441197 0.976744 1.561977 2.644099 0.000000 2.819078 3.119818 3.505167 3.541302 0.977049 1.867689 3.985327 3.448313 5.151516 4.553757 4.626077 5.328240 0.000000 1.854512 2.266445 2.534334 3.968850 1.544091 2.183929 3.424297 3.103931 4.807483 4.132443 4.058829 4.888137 0.977639 0.000000 4.194574 4.499154 5.063679 0.964706 1.848639 3.266638 5.193607 4.600659 3.914702 3.394859 5.347761 4.573446 2.809753 3.138816 0.000000 4.428715 4.522799 5.363330 1.561492 2.323048 3.032602 4.890346 4.220443 3.391154 3.100049 4.946243 4.041670 3.170255 3.492571 0.982852 0.000000 3.856409 3.352557 4.682954 4.585024 3.020063 0.980030 2.781734 1.804855 4.316452 4.267725 3.230934 4.212651 2.837200 3.044678 3.775701 3.297261 0.000000 4.120297 3.677952 5.029774 4.029162 3.020261 1.541753 3.171191 2.247896 3.636106 3.687542 3.360396 3.676379 3.148525 3.371530 3.261932 2.595847 0.978583 0.000000 4.892257 4.617955 5.851474 3.299783 3.566087 3.106139 4.343620 3.627256 2.711447 2.952215 4.179542 3.164535 4.124601 4.317441 2.750923 1.793567 2.803217 1.832798 0.000000 4.613439 4.315435 5.541915 3.665097 3.899855 3.527193 4.069179 3.541636 1.732033 2.108695 3.722373 2.237993 4.438572 4.417926 3.045836 2.213344 3.224240 2.331811 0.990337 0.000000 5.850845 5.544911 6.807771 3.775164 4.406076 3.894744 5.127743 4.398385 3.213090 3.637607 4.891511 3.687209 4.990649 5.251618 3.425693 2.445365 3.481860 2.513097 0.964794 1.568143 0.000000 4.493247 3.742153 5.004925 6.878183 6.035925 5.027095 2.820666 3.221821 2.819531 3.238072 1.844299 1.843599 6.057530 5.507310 6.030702 5.502843 4.544782 4.322968 4.446009 3.700128 4.940212 0.000000 4.779715 4.086505 5.139666 7.548920 6.690799 5.813941 3.359836 3.944773 3.365766 3.686610 2.429213 2.423963 6.687523 6.039824 6.704406 6.254443 5.403541 5.226342 5.316165 4.511465 5.822095 0.966302 0.000000 5.333177 4.524205 5.868240 7.401348 6.640183 5.421654 3.336698 3.615558 3.331216 3.932221 2.403145 2.411413 6.662706 6.200128 6.583717 5.948271 4.790717 4.543827 4.651493 3.977358 4.989164 0.966384 1.535821 0.000000 2.792241 3.219627 3.472472 3.504413 3.231588 4.219217 4.317176 4.273835 2.785060 1.809087 4.225144 3.244010 3.724715 3.212403 2.824123 3.090712 4.612948 4.246434 3.853924 3.351653 4.682065 4.593582 4.922103 5.418719 0.000000 1.819319 2.328082 2.505047 3.964218 2.981111 3.781422 3.639321 3.690232 3.180906 2.254337 3.696897 3.382480 3.225888 2.525970 3.158944 3.438087 4.236821 4.072434 4.113626 3.675535 5.024514 4.389262 4.699462 5.258324 0.978992 0.000000 3.121306 3.548644 3.907243 2.536594 2.530937 3.781066 4.557155 4.302561 3.019610 2.163309 4.565552 3.613233 3.212567 2.944099 1.860333 2.245421 4.246002 3.817428 3.348574 3.066970 4.166716 5.069275 5.539323 5.808296 0.977404 1.545132 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:-.1897,-2.1386,1.2693;.5322,-2.0796,.5948;-.0317,-2.9449,1.7749;-3.2567,1.8282,.4046;-2.556,-.5855,-.1257;-1.1417,-.9599,-1.7082;1.5958,-1.7757,-.743;.9509,-1.3239,-1.3324;1.2973,1.909,.8126;.6992,1.3607,1.3682;2.241,-1.0885,-.4877;2.0429,1.3257,.5726;-2.3658,-1.502,-.4059;-1.6882,-1.8132,.2264;-2.5212,1.2121,.3043;-1.8873,1.6307,-.3192;-.4167,-.5948,-2.2573;-.3875,.351,-2.0078;-.4253,2.0316,-1.2777;.268,2.0669,-.5714;-.3521,2.8533,-1.7781;3.4226,.2293,.0308;4.0569,-.0155,.7175;3.9559,.5824,-.6936;-.6033,.4496,2.232;-.4462,-.4828,1.9779;-1.349,.732,1.6668; 0.8096593 0.6384683 0.5673237 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.40D-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 -688.329324411604 -688.329324412 1 6.859608589705e+02 -2.845773790662e+03 8.624618590688e+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 7.7492 160.00 0.0138 0.000 44 46 0.31992 45 46 0.60409 -688.044546862 2 Singlet-A 7.7808 159.35 0.0150 0.000 44 46 0.60812 45 46 -0.31402 3 Singlet-A 7.8998 156.95 0.0917 0.000 41 46 0.21201 43 46 0.64028 4 Singlet-A 7.9244 156.46 0.0363 0.000 41 46 -0.14856 42 46 0.66306 43 46 0.10137 5 Singlet-A 7.9383 156.18 0.0795 0.000 41 46 0.63717 42 46 0.16175 43 46 -0.18995 6 Singlet-A 8.0623 153.78 0.0221 0.000 39 48 -0.13431 40 46 0.66479 40 47 0.13698 7 Singlet-A 8.1349 152.41 0.0516 0.000 39 46 0.66355 40 48 -0.14744 8 Singlet-A 8.2590 150.12 0.0806 0.000 37 46 -0.14336 37 47 0.12299 38 46 0.63328 38 47 0.12369 40 47 0.10465 9 Singlet-A 8.3891 147.79 0.2002 0.000 37 46 0.61338 37 47 -0.25603 38 46 0.15535 38 47 0.11616 10 Singlet-A 8.6672 143.05 0.0018 0.000 44 47 0.40833 45 47 0.54068 11 Singlet-A 8.6849 142.76 0.0009 0.000 43 47 -0.12792 44 47 0.52948 45 47 -0.40403 12 Singlet-A 8.8058 140.80 0.0169 0.000 41 47 0.23284 42 47 -0.25996 43 47 0.56196 44 47 0.10940 13 Singlet-A 8.8432 140.20 0.0025 0.000 41 47 0.61062 42 47 0.27957 43 47 -0.12485 44 47 0.10097 14 Singlet-A 8.8644 139.87 0.0013 0.000 41 47 -0.19772 42 47 0.55359 43 47 0.33787 45 48 -0.11138 15 Singlet-A 8.9403 138.68 0.0022 0.000 40 47 0.11348 42 47 0.12085 44 48 -0.11732 45 48 0.65353 16 Singlet-A 8.9656 138.29 0.0020 0.000 39 48 0.11055 40 46 0.11406 40 47 -0.28726 44 48 0.56107 45 48 0.17044 17 Singlet-A 8.9775 138.11 0.0181 0.000 38 46 -0.10109 39 46 -0.10468 39 47 0.18488 40 46 -0.13278 40 47 0.47559 40 48 -0.16488 44 48 0.33975 18 Singlet-A 9.0514 136.98 0.0222 0.000 39 47 0.15710 39 48 0.14217 40 48 -0.18966 42 48 -0.14114 43 48 0.57153 44 48 -0.13284 19 Singlet-A 9.0919 136.37 0.0169 0.000 39 46 0.11218 39 47 -0.25121 39 48 -0.27024 40 47 0.10526 40 48 0.30359 41 48 -0.13281 42 48 0.17810 43 48 0.36299 20 Singlet-A 9.1092 136.11 0.0004 0.000 38 46 0.13788 38 47 -0.31025 38 48 0.13263 39 47 0.38833 39 48 -0.11935 40 49 0.10208 41 48 -0.16243 42 48 0.33603 PT3726.200S Fri Sep 30 04:34:44 2022 -19.14550 -19.12975 -19.12859 -19.12675 -19.11346 -19.11280 -19.11261 -19.11248 -19.11205 -1.03418 -1.02645 -1.01879 -1.01295 -1.00774 -1.00087 -0.99893 -0.99214 -0.98715 -0.54847 -0.54664 -0.54044 -0.53363 -0.53021 -0.52363 -0.52152 -0.51974 -0.51852 -0.44440 -0.43410 -0.42218 -0.40777 -0.39643 -0.38992 -0.38494 -0.38124 -0.36631 -0.33954 -0.33167 -0.32721 -0.32476 -0.31928 -0.31841 -0.31592 -0.31242 -0.31081 0.00475 0.03322 0.04572 0.06187 0.07038 0.09017 0.09443 0.10111 0.10861 0.11672 0.12350 0.13121 0.13414 0.14311 0.15058 0.15661 0.15772 0.16569 0.16816 0.17528 0.19387 0.19661 0.20427 0.21569 0.21721 0.22146 0.22412 0.23343 0.24051 0.24108 0.24510 0.25550 0.26014 0.26326 0.26656 0.27101 0.27149 0.27671 0.28099 0.28600 0.28869 0.29630 0.29956 0.30128 0.31275 0.36179 0.39732 0.43467 0.43850 0.44516 0.45746 0.48378 0.49753 0.50973 0.51051 0.52912 0.53264 0.53613 0.54894 0.55675 0.56346 0.57490 0.58446 0.59804 0.61460 0.61969 0.63213 0.65240 0.65781 0.66979 0.68463 0.68818 0.93501 0.94278 0.95225 0.96026 0.96410 0.97061 0.97648 1.01277 1.02595 1.03310 1.03582 1.04533 1.05203 1.05709 1.06348 1.06622 1.06925 1.07770 1.08369 1.08921 1.09320 1.10228 1.11421 1.12465 1.12535 1.14100 1.16490 1.20339 1.22835 1.25329 1.26573 1.27248 1.27846 1.30465 1.31415 1.32006 1.32584 1.34270 1.34694 1.36945 1.37694 1.38840 1.39780 1.42627 1.43861 1.44449 1.46121 1.46692 1.48878 1.50220 1.51438 1.52584 1.55170 1.56796 1.57517 1.58894 1.61213 1.61883 1.63695 1.66481 1.67657 1.69452 1.71294 1.72304 1.73613 1.75024 1.75996 1.77919 1.79822 1.81008 1.82720 1.84461 1.97364 2.04672 2.05030 2.06243 2.09595 2.15941 2.22075 2.23309 2.25878 2.26202 2.33266 2.34605 2.35218 2.37321 2.38279 2.40225 2.42762 2.46967 2.53363 2.54287 2.55736 2.56398 2.57334 2.66328 2.68154 2.69510 2.72027 2.73396 2.73900 2.74938 2.77084 2.79589 2.81016 2.83836 2.85408 2.88155 3.07168 3.07450 3.08066 3.08461 3.09213 3.10591 3.10702 3.11828 3.12157 3.13553 3.14413 3.15354 3.15844 3.16749 3.17354 3.19655 3.20378 3.21901 3.29518 3.30519 3.31570 3.32807 3.33099 3.33846 3.34772 3.35615 3.40367 3.67958 3.68965 3.69960 3.70617 3.71396 3.72668 3.75170 3.76052 3.78193 3.88632 3.90994 3.91764 3.92492 3.93654 3.94106 3.94691 3.95733 3.95994 4.99854 5.01098 5.02186 5.02475 5.02750 5.03568 5.04619 5.05422 5.06997 5.35375 5.37527 5.39877 5.43050 5.44344 5.46399 5.47884 5.50627 5.55035 5.59869 5.65180 5.66244 5.66592 5.67647 5.72823 5.75155 5.77395 5.80171 49.86399 49.90875 49.91455 49.91867 49.92092 49.93037 49.94330 49.95028 49.97850 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 -0.779457 0.407397 0.354898 0.361551 0.377110 0.366120 -0.787286 0.383407 -0.790098 0.383179 0.414001 0.415382 -0.751763 0.382524 -0.754938 0.391566 -0.770741 0.393452 -0.766908 0.407710 0.356895 -0.658327 0.329203 0.326511 -0.749959 0.390121 0.368450 -0.00000 5.4736 4.4426 0.8427 7.0998 -35.3619 -57.7682 -76.2079 -10.8836 -1.4723 -22.1034 21.0841 -1.3222 -19.7619 -10.8836 -1.4723 -22.1034 126.5579 15.9654 1.3524 -22.4182 57.4804 12.5482 16.8574 3.5085 2.7103 -10.3555 -625.7843 -763.8136 -828.1421 -100.1219 -22.1512 -73.6552 -173.2164 7.1744 -104.6226 -377.8885 -299.5111 -210.6754 -42.7553 -8.6527 -6.5515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF169 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3293244 RMSD=5.336e-09 PG=C01 [X(H18O9)] 0 0.4289102973 -2.1297858047 1.2277070484 0 1.1999692298 -1.6961226871 0.7840903128 0 0.7882785086 -2.8255182808 1.7911776614 0 -3.7287692178 0.1319590874 -0.6400968742 0 -1.9030100658 -1.663104341 -0.8464476017 0 -0.1008038463 -1.2267570363 -1.9448965386 0 2.3322708885 -0.8321619563 -0.2082742493 0 1.7409153113 -0.6603494932 -0.9752260412 0 -0.0019336367 2.1809549961 1.0404381709 0 -0.4152920913 1.3763671916 1.4260708249 0 2.502670613 0.0430425298 0.190270866 0 0.9601080809 2.0122510756 1.0469959822 0 -1.2528174517 -2.370977607 -1.0219196508 0 -0.7085039606 -2.4068029108 -0.2106132116 0 -2.7987111536 -0.0832635639 -0.5010673759 0 -2.277974547 0.6277251992 -0.9361846425 0 0.5012596253 -0.5300965147 -2.2805188856 0 0.0328922554 0.3037987156 -2.0734565104 0 -0.9536438579 1.719765465 -1.4562592047 0 -0.5719175309 1.9931705688 -0.5843061276 0 -1.1246542523 2.5309997439 -1.9496979101 0 2.7742225565 1.6938911026 0.9664124314 0 3.2370620307 1.693229293 1.8146569528 0 3.2662835292 2.3111236791 0.4089196539 0 -1.3487470688 -0.0916631017 1.9224015729 0 -0.7267600623 -0.8307397581 1.763270095 0 -1.9563940017 -0.1178432533 1.1572887541 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4289,-2.1298,1.2277;1.2,-1.6961,.7841;.7883,-2.8255,1.7912;-3.7288,.132,-.6401;-1.903,-1.6631,-.8464;-.1008,-1.2268,-1.9449;2.3323,-.8322,-.2083;1.7409,-.6603,-.9752;-.0019,2.181,1.0404;-.4153,1.3764,1.4261;2.5027,.043,.1903;.9601,2.0123,1.047;-1.2528,-2.371,-1.0219;-.7085,-2.4068,-.2106;-2.7987,-.0833,-.5011;-2.278,.6277,-.9362;.5013,-.5301,-2.2805;.0329,.3038,-2.0735;-.9536,1.7198,-1.4563;-.5719,1.9932,-.5843;-1.1247,2.531,-1.9497;2.7742,1.6939,.9664;3.2371,1.6932,1.8147;3.2663,2.3111,.4089;-1.3487,-.0917,1.9224;-.7268,-.8307,1.7633;-1.9564,-.1178,1.1573; 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 CONF169 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 45 609.0377258491 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) -0.0258946030 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989642 0.000000 0.964722 1.568199 0.000000 5.088269 5.446343 5.921274 0.000000 3.155592 3.505456 3.943515 2.568702 0.000000 3.340879 3.059360 4.159898 4.087878 2.155211 0.000000 2.714526 1.735892 3.217948 6.152415 4.362950 3.015197 0.000000 2.955252 2.112023 3.639844 5.536923 3.781573 2.157083 0.983583 0.000000 4.336264 4.067188 5.123751 4.572952 4.685213 4.531501 4.010819 3.895309 0.000000 3.611805 3.530071 4.386083 4.098382 4.076277 4.270665 3.885587 3.816238 0.983331 0.000000 3.177725 2.252631 3.705494 6.287150 4.836915 3.598529 0.976656 1.559941 3.400955 3.437945 0.000000 4.179868 3.725411 4.897688 5.326101 5.028997 4.535210 3.398414 3.441197 0.976744 1.561977 2.644099 0.000000 2.819078 3.119818 3.505167 3.541302 0.977049 1.867689 3.985327 3.448313 5.151516 4.553757 4.626077 5.328240 0.000000 1.854512 2.266445 2.534334 3.968850 1.544091 2.183929 3.424297 3.103931 4.807483 4.132443 4.058829 4.888137 0.977639 0.000000 4.194574 4.499154 5.063679 0.964706 1.848639 3.266638 5.193607 4.600659 3.914702 3.394859 5.347761 4.573446 2.809753 3.138816 0.000000 4.428715 4.522799 5.363330 1.561492 2.323048 3.032602 4.890346 4.220443 3.391154 3.100049 4.946243 4.041670 3.170255 3.492571 0.982852 0.000000 3.856409 3.352557 4.682954 4.585024 3.020063 0.980030 2.781734 1.804855 4.316452 4.267725 3.230934 4.212651 2.837200 3.044678 3.775701 3.297261 0.000000 4.120297 3.677952 5.029774 4.029162 3.020261 1.541753 3.171191 2.247896 3.636106 3.687542 3.360396 3.676379 3.148525 3.371530 3.261932 2.595847 0.978583 0.000000 4.892257 4.617955 5.851474 3.299783 3.566087 3.106139 4.343620 3.627256 2.711447 2.952215 4.179542 3.164535 4.124601 4.317441 2.750923 1.793567 2.803217 1.832798 0.000000 4.613439 4.315435 5.541915 3.665097 3.899855 3.527193 4.069179 3.541636 1.732033 2.108695 3.722373 2.237993 4.438572 4.417926 3.045836 2.213344 3.224240 2.331811 0.990337 0.000000 5.850845 5.544911 6.807771 3.775164 4.406076 3.894744 5.127743 4.398385 3.213090 3.637607 4.891511 3.687209 4.990649 5.251618 3.425693 2.445365 3.481860 2.513097 0.964794 1.568143 0.000000 4.493247 3.742153 5.004925 6.878183 6.035925 5.027095 2.820666 3.221821 2.819531 3.238072 1.844299 1.843599 6.057530 5.507310 6.030702 5.502843 4.544782 4.322968 4.446009 3.700128 4.940212 0.000000 4.779715 4.086505 5.139666 7.548920 6.690799 5.813941 3.359836 3.944773 3.365766 3.686610 2.429213 2.423963 6.687523 6.039824 6.704406 6.254443 5.403541 5.226342 5.316165 4.511465 5.822095 0.966302 0.000000 5.333177 4.524205 5.868240 7.401348 6.640183 5.421654 3.336698 3.615558 3.331216 3.932221 2.403145 2.411413 6.662706 6.200128 6.583717 5.948271 4.790717 4.543827 4.651493 3.977358 4.989164 0.966384 1.535821 0.000000 2.792241 3.219627 3.472472 3.504413 3.231588 4.219217 4.317176 4.273835 2.785060 1.809087 4.225144 3.244010 3.724715 3.212403 2.824123 3.090712 4.612948 4.246434 3.853924 3.351653 4.682065 4.593582 4.922103 5.418719 0.000000 1.819319 2.328082 2.505047 3.964218 2.981111 3.781422 3.639321 3.690232 3.180906 2.254337 3.696897 3.382480 3.225888 2.525970 3.158944 3.438087 4.236821 4.072434 4.113626 3.675535 5.024514 4.389262 4.699462 5.258324 0.978992 0.000000 3.121306 3.548644 3.907243 2.536594 2.530937 3.781066 4.557155 4.302561 3.019610 2.163309 4.565552 3.613233 3.212567 2.944099 1.860333 2.245421 4.246002 3.817428 3.348574 3.066970 4.166716 5.069275 5.539323 5.808296 0.977404 1.545132 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:-.1897,-2.1386,1.2693;.5322,-2.0796,.5948;-.0317,-2.9449,1.7749;-3.2567,1.8282,.4046;-2.556,-.5855,-.1257;-1.1417,-.9599,-1.7082;1.5958,-1.7757,-.743;.9509,-1.3239,-1.3324;1.2973,1.909,.8126;.6992,1.3607,1.3682;2.241,-1.0885,-.4877;2.0429,1.3257,.5726;-2.3658,-1.502,-.4059;-1.6882,-1.8132,.2264;-2.5212,1.2121,.3043;-1.8873,1.6307,-.3192;-.4167,-.5948,-2.2573;-.3875,.351,-2.0078;-.4253,2.0316,-1.2777;.268,2.0669,-.5714;-.3521,2.8533,-1.7781;3.4226,.2293,.0308;4.0569,-.0155,.7175;3.9559,.5824,-.6936;-.6033,.4496,2.232;-.4462,-.4828,1.9779;-1.349,.732,1.6668; 0.8096593 0.6384683 0.5673237 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= 1.28D-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= 561 561 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.336394940382 -688.353186595737 -0.016791655354 -688.353257638694 -0.000071042957 -688.353270304200 -0.000012665507 -688.353277127723 -0.000006823523 -688.353277185203 -0.000000057480 -688.353277193994 -0.000000008791 -688.353277194474 -0.000000000480 -688.353277194 8 6.859003509307e+02 -2.845969203185e+03 8.626938268489e+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. PT1100.400S Fri Sep 30 04:37:02 2022 -19.14517 -19.12954 -19.12830 -19.12645 -19.11328 -19.11263 -19.11257 -19.11245 -19.11186 -1.03333 -1.02557 -1.01791 -1.01208 -1.00668 -0.99982 -0.99787 -0.99107 -0.98606 -0.54748 -0.54567 -0.53940 -0.53262 -0.52918 -0.52257 -0.52048 -0.51868 -0.51738 -0.44450 -0.43410 -0.42220 -0.40776 -0.39655 -0.39024 -0.38501 -0.38136 -0.36659 -0.33987 -0.33196 -0.32744 -0.32500 -0.31950 -0.31862 -0.31621 -0.31267 -0.31103 0.00377 0.03180 0.04363 0.06036 0.06859 0.08837 0.09295 0.09970 0.10775 0.11544 0.12226 0.13018 0.13305 0.14075 0.14925 0.15549 0.15602 0.16440 0.16570 0.17368 0.19149 0.19385 0.20259 0.21283 0.21375 0.21675 0.22015 0.22875 0.23515 0.23710 0.24230 0.25348 0.25561 0.25740 0.26212 0.26534 0.26870 0.27349 0.27593 0.28282 0.28587 0.29277 0.29520 0.29791 0.30795 0.34529 0.37817 0.40320 0.41828 0.42057 0.44528 0.45876 0.47402 0.48009 0.48329 0.49322 0.51309 0.51565 0.51616 0.52019 0.53231 0.53348 0.53636 0.54144 0.54448 0.56167 0.56712 0.57131 0.58865 0.59940 0.61845 0.62353 0.63855 0.64922 0.65773 0.66888 0.67264 0.67936 0.68956 0.70112 0.70341 0.71328 0.72407 0.73972 0.76133 0.76462 0.77851 0.78413 0.80607 0.82050 0.83184 0.84298 0.84837 0.85463 0.85897 0.86758 0.87387 0.88303 0.88668 0.89085 0.89879 0.90109 0.91087 0.91868 0.92526 0.93723 0.94003 0.95077 0.95482 0.97416 0.98132 0.99564 0.99808 1.00790 1.01143 1.01507 1.01835 1.02384 1.02959 1.03965 1.04217 1.04361 1.05152 1.05695 1.08171 1.08565 1.09367 1.09544 1.11357 1.12049 1.12565 1.13080 1.14528 1.14678 1.15116 1.16832 1.17501 1.20148 1.20666 1.21040 1.21819 1.22945 1.23498 1.25017 1.25209 1.26685 1.27598 1.27982 1.29779 1.30772 1.32152 1.33361 1.35170 1.36588 1.37417 1.38574 1.40631 1.41086 1.42226 1.44390 1.44870 1.45740 1.47165 1.47563 1.50382 1.51208 1.52879 1.53765 1.54663 1.55147 1.55656 1.56869 1.57826 1.58764 1.60930 1.61655 1.62903 1.67120 1.70658 1.72639 1.73307 1.75088 1.77310 1.79748 1.80387 1.81301 1.84869 1.88536 1.92553 1.94900 1.99421 2.04694 2.08041 2.08615 2.09092 2.09570 2.12290 2.14282 2.21450 2.23851 2.24104 2.25161 2.25971 2.29732 2.33329 2.35086 2.35352 2.70358 2.71111 2.72305 2.72947 2.73989 2.77144 2.77431 2.77881 2.79488 2.82208 2.83610 2.85727 2.86497 2.88611 2.92007 2.97733 2.99577 3.04964 3.08744 3.11519 3.13750 3.15365 3.17281 3.17663 3.19006 3.20001 3.22136 3.25052 3.25822 3.26850 3.29673 3.30105 3.31787 3.32416 3.34360 3.35517 3.36890 3.37442 3.38441 3.39124 3.41228 3.41591 3.42302 3.43190 3.44280 3.44975 3.45934 3.46119 3.47464 3.48005 3.48346 3.50390 3.50819 3.51589 3.52686 3.52801 3.53756 3.56292 3.57871 3.58818 3.59918 3.62648 3.63880 3.70529 3.80750 3.83813 3.86156 3.87930 3.93754 3.95651 3.97863 3.98336 4.00235 4.01757 4.03216 4.05453 4.06199 4.09737 4.13438 4.14191 4.15553 4.15941 4.17231 4.17763 4.20213 4.21166 4.22201 4.24244 4.25915 4.28029 4.28751 4.31293 4.34648 4.37755 4.38490 4.39470 4.41426 4.42325 4.44323 4.56012 4.64443 4.64696 4.65718 4.68795 4.70626 4.75371 4.75969 4.78434 4.81324 4.83403 4.85250 4.88097 4.88459 4.89307 4.90612 4.91440 4.92413 5.01977 5.02003 5.04270 5.05874 5.06524 5.15252 5.16208 5.17070 5.17997 5.19371 5.19539 5.20954 5.21343 5.21920 5.22209 5.25215 5.26291 5.27129 5.28382 5.29997 5.31324 5.32257 5.33026 5.33644 5.34487 5.35855 5.36814 5.37965 5.38671 5.39519 5.40380 5.40984 5.42235 5.42429 5.43371 5.44347 5.44751 5.45396 5.46762 5.47314 5.47780 5.51919 5.54495 5.55179 5.55654 5.56722 5.57704 5.58170 5.58780 5.59741 5.60075 5.61309 5.62290 5.63183 5.65437 5.67122 5.68248 5.69797 5.71296 5.73169 5.76075 5.76447 5.77825 5.78566 5.79891 5.83169 5.84989 5.87922 5.91965 5.92127 5.92337 5.96663 6.94549 6.95050 6.95105 6.98398 6.99013 6.99450 7.00038 7.00561 7.02030 7.02450 7.03669 7.06165 7.07175 7.08834 7.11002 7.12971 7.13274 7.18300 14.36309 14.37053 14.37379 14.37497 14.37853 14.38432 14.38714 14.39257 14.39908 14.40151 14.40552 14.40692 14.41920 14.42222 14.42782 14.43845 14.44569 14.45093 14.45328 14.46493 14.47708 14.48202 14.48289 14.49142 14.49948 14.51407 14.52318 14.64987 14.67454 14.67937 14.68402 14.69642 14.69905 14.70321 14.71022 14.72062 15.05544 15.06235 15.06333 15.07105 15.07226 15.07313 15.08678 15.08781 15.09207 49.97966 50.02571 50.03620 50.03726 50.04410 50.06727 50.08322 50.09315 50.10333 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 -0.771811 0.472136 0.316102 0.319395 0.391835 0.404095 -0.900706 0.448279 -0.902342 0.447826 0.456338 0.455729 -0.814949 0.404112 -0.718453 0.420458 -0.831925 0.413318 -0.776280 0.481496 0.316701 -0.602555 0.292000 0.290781 -0.828136 0.419827 0.396728 -0.00000 5.3688 4.3027 0.7958 6.9260 -35.2926 -56.9380 -74.9939 -10.5326 -1.3660 -21.3787 20.4489 -1.1965 -19.2524 -10.5326 -1.3660 -21.3787 123.1249 15.1783 1.2645 -21.7715 55.7747 12.0902 16.4714 3.3555 2.4507 -10.4456 -629.3869 -756.3626 -813.6884 -97.2981 -20.7929 -70.8941 -168.9762 6.9154 -100.7065 -373.3525 -298.7389 -207.9007 -40.5243 -7.9483 -6.3272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Single Point 9Agua-solo CONF169 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3532772 RMSD=6.886e-09 Dipole=0.9505671,2.4158803,0.8277192 Quadrupole=12.3349955,-1.3562156,-10.97878,4.7410877,14.5829155,-12.688245 PG=C01 [X(H18O9)] 0 0.4289102973 -2.1297858047 1.2277070484 0 1.1999692298 -1.6961226871 0.7840903128 0 0.7882785086 -2.8255182808 1.7911776614 0 -3.7287692178 0.1319590874 -0.6400968742 0 -1.9030100658 -1.663104341 -0.8464476017 0 -0.1008038463 -1.2267570363 -1.9448965386 0 2.3322708885 -0.8321619563 -0.2082742493 0 1.7409153113 -0.6603494932 -0.9752260412 0 -0.0019336367 2.1809549961 1.0404381709 0 -0.4152920913 1.3763671916 1.4260708249 0 2.502670613 0.0430425298 0.190270866 0 0.9601080809 2.0122510756 1.0469959822 0 -1.2528174517 -2.370977607 -1.0219196508 0 -0.7085039606 -2.4068029108 -0.2106132116 0 -2.7987111536 -0.0832635639 -0.5010673759 0 -2.277974547 0.6277251992 -0.9361846425 0 0.5012596253 -0.5300965147 -2.2805188856 0 0.0328922554 0.3037987156 -2.0734565104 0 -0.9536438579 1.719765465 -1.4562592047 0 -0.5719175309 1.9931705688 -0.5843061276 0 -1.1246542523 2.5309997439 -1.9496979101 0 2.7742225565 1.6938911026 0.9664124314 0 3.2370620307 1.693229293 1.8146569528 0 3.2662835292 2.3111236791 0.4089196539 0 -1.3487470688 -0.0916631017 1.9224015729 0 -0.7267600623 -0.8307397581 1.763270095 0 -1.9563940017 -0.1178432533 1.1572887541