Gaussian 16 GINC-BELVIS10 LAMSABHI Optimization basicity/ CONF30 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3545,-.4954,-.0689;-2.6961,.4102,-.2665;-3.1189,-1.0804,-.052;1.8174,1.0097,.7387;2.1326,-2.4618,-1.4062;.3035,-3.1936,1.7207;-2.9537,2.0653,-.6787;-2.0386,2.2504,-.954;.9416,1.4955,.9726;.2975,.7674,1.4126;-3.0486,2.5275,.1605;.5224,1.7743,.0956;1.7199,-1.8341,-.8042;.9548,-1.4453,-1.286;3.0479,.212,.358;2.662,-.555,-.1255;.9234,-2.4583,1.7576;1.2245,-2.3392,.8339;-.5398,-.2201,1.9627;-1.2593,-.3499,1.3067;-.0166,-1.0622,1.9386;-.4009,-.5871,-1.9297;-.7261,-.8489,-2.7975;-1.162,-.69,-1.312;-.1822,2.0489,-1.2964;.335,2.5966,-1.8975;-.2028,1.1468,-1.6903;3.3952,-.163,1.1753; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228830/Gau-25575.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228830/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #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 basicity/ CONF30 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 28 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 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 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 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 20 24 7 9 15 13 17 8 11 10 12 19 25 14 16 18 22 16 28 18 21 20 21 23 24 27 26 27 0.9878 0.9627 1.7643 1.7336 1.725 1.0284 1.515 0.9626 0.9624 0.9733 0.9628 1.0672 1.0112 1.4066 1.5841 0.9843 1.7275 1.7844 1.7288 0.9854 0.964 0.9787 1.6928 0.9823 0.9916 0.9631 0.9856 1.7614 0.9638 0.9846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 20 2 2 8 4 4 10 5 5 5 14 14 16 4 4 16 6 6 18 10 10 20 14 14 14 23 23 24 12 12 26 22 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 3 20 24 20 24 24 8 11 11 10 12 12 14 16 18 16 18 18 16 28 28 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 106.617 107.1581 101.3843 121.9568 119.381 98.1232 96.2955 105.4841 104.3498 106.5857 106.6216 107.185 106.5381 119.6517 120.5693 108.8869 110.2084 90.0193 102.4201 106.5225 104.7319 104.7686 106.0519 99.8716 105.5237 105.8206 104.9495 117.7364 108.6851 110.4787 105.9943 115.3472 95.9915 114.0687 101.6565 106.4084 163.4595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 9 9 13 13 13 1 17 1 1 9 9 9 13 13 13 1 17 1 2 4 10 12 14 16 18 20 21 24 2 4 10 12 14 16 18 20 21 24 7 15 19 25 22 15 17 19 19 22 7 15 19 25 22 15 17 19 19 22 4 6 5 1 4 7 1 5 4 4 4 6 5 1 4 7 1 5 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.6696 178.2904 174.8377 171.5678 171.5373 174.6911 173.1445 176.0889 168.2083 175.5232 177.6386 180.2755 183.4428 182.8607 173.4112 187.9276 173.41 176.5006 188.3184 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 20 20 24 24 2 2 3 3 24 24 2 2 2 3 3 3 20 20 20 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 18 18 5 5 14 14 16 16 5 5 5 16 16 16 18 18 18 6 6 18 18 14 23 24 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 22 22 22 25 25 7 7 7 7 7 7 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 19 19 19 19 27 27 27 27 27 8 11 8 11 8 11 10 21 10 21 10 21 14 23 27 14 23 27 14 23 27 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 6 21 6 21 6 21 23 24 27 23 24 27 23 24 27 10 20 10 20 25 25 25 22 22 -158.8622 95.548 66.5056 -39.0842 -33.2682 -138.858 -53.1559 -162.4761 -178.1466 72.5331 50.3109 -59.0094 143.7175 -83.5114 32.936 -99.5283 33.2427 149.6902 35.502 168.273 -75.2795 49.806 -59.3557 -63.3112 -172.473 -111.3272 -0.7428 2.0546 112.639 -58.874 54.5807 -171.0217 -57.567 162.1799 -88.9863 38.1002 146.934 -72.2743 36.5595 -57.0908 -165.6408 69.0025 -39.5475 178.1775 69.6274 6.3766 127.882 -129.6562 137.385 -101.1096 1.3522 -128.0333 -6.5279 95.9339 -154.1097 -44.1384 -45.9831 63.9883 -80.0833 143.312 32.4397 45.6683 165.328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 631.8125555490 28 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= 312 RedAO= T EigKep= 1.68D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 24 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00246 0.00251 0.00335 0.00399 0.00509 0.00575 0.00650 0.00683 0.00904 0.00978 0.01208 0.01418 0.01879 0.02112 0.02354 0.02501 0.03032 0.03278 0.03375 0.03740 0.03802 0.03921 0.03986 0.03991 0.04489 0.04639 0.04695 0.04958 0.05154 0.05309 0.05581 0.05693 0.05814 0.05918 0.06219 0.06359 0.06761 0.06946 0.07143 0.07196 0.07448 0.07603 0.07950 0.08108 0.08256 0.08448 0.08490 0.08947 0.09312 0.09585 0.10495 0.10916 0.11340 0.12018 0.15022 0.16721 0.18527 0.33611 0.39322 0.41152 0.45484 0.46628 0.47157 0.48039 0.49353 0.49631 0.49870 0.50331 0.53799 0.54702 0.54770 0.54821 0.54893 0.54948 0.55113 0.56946 1.30101 -1.16278783e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 1.86425 1.82372 3.36935 3.34118 3.34381 1.93458 2.92612 1.82395 1.82375 1.85032 1.82430 1.98006 1.90998 2.78370 3.02778 1.86234 3.31688 3.38705 3.32339 1.86345 1.82582 1.85481 3.31498 1.85792 1.86585 1.82495 1.86217 3.34037 1.82513 1.86458 1.86371 1.83315 1.79633 2.12783 2.13837 1.66121 1.67592 1.92407 1.83498 1.86252 1.86201 1.86515 1.85920 2.10220 2.12025 1.90129 1.91472 1.54565 1.80137 1.91674 1.84356 1.84092 1.93857 1.75411 1.85439 1.83888 1.83768 2.00654 1.93759 1.92344 1.85087 2.02293 1.69472 2.02352 1.78541 1.86783 2.83482 2.91668 3.10387 3.10239 3.02435 3.01068 2.96234 3.05201 3.06759 3.03805 2.92855 3.04218 3.07691 3.13724 3.20713 3.18178 3.09695 3.33082 3.01296 3.10857 3.28428 -2.81397 1.60689 1.14021 -0.72212 -0.54174 -2.40407 -0.91537 -2.82961 -3.04766 1.32128 0.90067 -1.01357 2.43887 -1.55253 0.50007 -1.74964 0.54215 2.59475 0.59476 2.88655 -1.34403 0.79185 -1.16104 -1.17606 -3.12895 -1.93661 0.00099 0.04036 1.97796 -1.06524 0.94848 -3.01753 -1.00381 2.80797 -1.49510 0.65640 2.63651 -1.25963 0.72048 -0.82304 -2.82635 1.39644 -0.60687 -2.99497 1.28491 0.10738 2.22765 -2.22597 2.40875 -1.75417 0.07540 -2.24934 -0.12907 1.70050 -2.82369 -0.89172 -0.88778 1.04418 -1.44268 2.52365 0.57365 0.82715 2.96235 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00041 0.00027 0.00011 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00001 0.00015 0.00005 -0.00053 -0.00025 -0.00001 0.00084 0.00053 0.00027 -0.00007 -0.00000 -0.00002 0.00023 0.00003 -0.00001 0.00001 -0.00004 0.00065 -0.00000 -0.00002 0.00004 -0.00003 -0.00037 -0.00023 0.00018 0.00036 -0.00019 -0.00033 0.00014 0.00014 0.00005 0.00004 -0.00007 -0.00008 0.00041 0.00012 0.00024 -0.00065 -0.00018 -0.00003 0.00016 -0.00004 0.00019 0.00003 -0.00008 -0.00032 0.00004 -0.00010 -0.00014 0.00030 -0.00009 0.00018 -0.00022 -0.00018 -0.00028 0.00005 -0.00006 0.00025 0.00017 0.00007 0.00019 -0.00016 -0.00027 0.00010 -0.00010 -0.00006 -0.00001 0.00003 0.00019 0.00001 -0.00040 0.00006 0.00063 -0.00005 0.00014 0.00007 -0.00028 -0.00063 -0.00071 -0.00033 -0.00040 -0.00065 -0.00073 -0.00030 0.00008 -0.00019 0.00019 -0.00059 -0.00022 0.00050 0.00009 0.00024 0.00041 -0.00001 0.00015 0.00051 0.00009 0.00025 -0.00026 -0.00037 -0.00045 -0.00056 0.00017 0.00007 0.00033 0.00023 -0.00001 -0.00013 -0.00031 -0.00043 -0.00012 -0.00010 0.00013 0.00015 -0.00000 0.00002 0.00019 -0.00006 0.00073 0.00048 0.00066 0.00041 0.00050 0.00021 -0.00000 0.00045 0.00015 -0.00006 -0.00021 -0.00050 -0.00071 -0.00031 -0.00050 -0.00026 -0.00046 0.00054 0.00021 0.00038 -0.00032 -0.00064 -0.00000 -0.00001 0.00001 0.00008 -0.00001 -0.00001 0.00007 -0.00000 -0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00009 0.00003 0.00001 -0.00029 -0.00018 -0.00012 0.00002 -0.00001 0.00000 -0.00019 0.00000 0.00001 -0.00000 0.00001 -0.00036 0.00000 0.00002 -0.00000 0.00003 0.00008 -0.00008 0.00007 -0.00007 0.00012 0.00002 -0.00001 0.00001 -0.00005 -0.00006 0.00002 0.00002 0.00011 -0.00011 0.00011 -0.00018 0.00008 0.00003 -0.00002 -0.00002 0.00010 0.00006 -0.00004 0.00014 -0.00001 -0.00006 -0.00003 0.00002 0.00002 0.00005 -0.00001 0.00000 0.00026 -0.00000 -0.00013 -0.00023 -0.00008 -0.00012 -0.00013 0.00004 0.00015 -0.00017 0.00008 -0.00016 0.00002 -0.00002 -0.00007 0.00000 0.00009 0.00001 -0.00004 -0.00037 0.00016 0.00002 -0.00001 -0.00004 -0.00005 0.00003 0.00002 0.00012 0.00011 -0.00002 -0.00019 0.00003 -0.00015 0.00007 -0.00010 0.00010 0.00001 0.00007 0.00023 0.00015 0.00021 0.00007 -0.00001 0.00005 -0.00001 -0.00002 0.00010 0.00009 0.00009 0.00009 -0.00003 -0.00002 -0.00035 -0.00019 -0.00028 -0.00012 0.00001 0.00009 0.00004 0.00012 -0.00001 0.00007 0.00013 0.00005 0.00024 0.00016 0.00011 0.00003 0.00005 0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00018 -0.00022 -0.00022 0.00009 0.00008 0.00013 0.00011 0.00006 0.00007 0.00004 0.00006 0.00019 -0.00001 -0.00000 -0.00040 0.00035 0.00011 -0.00002 0.00006 0.00000 0.00001 0.00001 -0.00001 0.00012 0.00004 -0.00044 -0.00022 -0.00001 0.00055 0.00035 0.00015 -0.00005 -0.00001 -0.00002 0.00004 0.00004 -0.00001 0.00001 -0.00003 0.00029 -0.00000 0.00000 0.00004 -0.00001 -0.00029 -0.00032 0.00025 0.00029 -0.00007 -0.00032 0.00014 0.00015 0.00000 -0.00001 -0.00005 -0.00006 0.00052 0.00001 0.00035 -0.00083 -0.00010 0.00000 0.00014 -0.00006 0.00029 0.00009 -0.00012 -0.00018 0.00003 -0.00015 -0.00017 0.00032 -0.00007 0.00023 -0.00023 -0.00018 -0.00001 0.00004 -0.00019 0.00002 0.00009 -0.00005 0.00006 -0.00011 -0.00012 -0.00008 -0.00002 -0.00022 0.00001 0.00001 0.00012 0.00002 -0.00030 0.00007 0.00058 -0.00042 0.00030 0.00010 -0.00029 -0.00067 -0.00076 -0.00029 -0.00038 -0.00053 -0.00062 -0.00032 -0.00011 -0.00017 0.00004 -0.00053 -0.00032 0.00060 0.00010 0.00032 0.00064 0.00014 0.00036 0.00058 0.00008 0.00030 -0.00026 -0.00039 -0.00035 -0.00048 0.00026 0.00016 0.00031 0.00021 -0.00036 -0.00032 -0.00059 -0.00055 -0.00011 -0.00001 0.00017 0.00027 -0.00001 0.00009 0.00032 -0.00001 0.00097 0.00063 0.00077 0.00044 0.00055 0.00022 0.00000 0.00047 0.00013 -0.00008 -0.00039 -0.00072 -0.00093 -0.00022 -0.00043 -0.00014 -0.00034 0.00061 0.00028 0.00042 -0.00026 -0.00045 1.86424 1.82372 3.36895 3.34153 3.34392 1.93456 2.92618 1.82396 1.82375 1.85033 1.82429 1.98018 1.91002 2.78327 3.02756 1.86233 3.31742 3.38741 3.32354 1.86339 1.82580 1.85479 3.31502 1.85796 1.86585 1.82496 1.86214 3.34065 1.82513 1.86459 1.86375 1.83314 1.79604 2.12751 2.13862 1.66150 1.67585 1.92376 1.83511 1.86267 1.86201 1.86513 1.85915 2.10214 2.12076 1.90130 1.91507 1.54481 1.80127 1.91674 1.84370 1.84085 1.93886 1.75419 1.85427 1.83870 1.83771 2.00638 1.93743 1.92377 1.85080 2.02316 1.69449 2.02334 1.78540 1.86787 2.83464 2.91670 3.10396 3.10234 3.02441 3.01056 2.96221 3.05193 3.06757 3.03782 2.92856 3.04219 3.07703 3.13725 3.20683 3.18185 3.09753 3.33039 3.01326 3.10866 3.28399 -2.81464 1.60613 1.13992 -0.72250 -0.54227 -2.40469 -0.91568 -2.82972 -3.04782 1.32132 0.90015 -1.01389 2.43947 -1.55243 0.50039 -1.74900 0.54228 2.59511 0.59534 2.88662 -1.34374 0.79158 -1.16143 -1.17641 -3.12942 -1.93635 0.00115 0.04066 1.97817 -1.06560 0.94816 -3.01812 -1.00436 2.80786 -1.49511 0.65657 2.63678 -1.25965 0.72056 -0.82272 -2.82637 1.39741 -0.60624 -2.99420 1.28535 0.10793 2.22786 -2.22597 2.40921 -1.75404 0.07532 -2.24973 -0.12979 1.69956 -2.82391 -0.89215 -0.88792 1.04384 -1.44208 2.52393 0.57406 0.82689 2.96190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001392 0.000399 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.757296e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 20 24 7 9 15 13 17 8 11 10 12 19 25 14 16 18 22 16 28 18 21 20 21 23 24 27 26 27 0.9865 0.9651 1.783 1.7681 1.7695 1.0237 1.5484 0.9652 0.9651 0.9791 0.9654 1.0478 1.0107 1.4731 1.6022 0.9855 1.7552 1.7924 1.7587 0.9861 0.9662 0.9815 1.7542 0.9832 0.9874 0.9657 0.9854 1.7676 0.9658 0.9867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 20 2 2 8 4 4 10 5 5 5 14 14 16 4 4 16 6 6 18 10 10 20 14 14 14 23 23 24 12 12 26 22 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 3 20 24 20 24 24 8 11 11 10 12 12 14 16 18 16 18 18 16 28 28 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 106.783 105.0317 102.922 121.9157 122.5195 95.1804 96.0229 110.2412 105.1365 106.7148 106.6854 106.8651 106.5243 120.4472 121.4811 108.9358 109.7054 88.559 103.2107 109.8209 105.6284 105.4767 111.0717 100.5029 106.2486 105.36 105.2915 114.966 111.0158 110.2052 106.0472 115.9053 97.1004 115.939 102.2964 107.0188 162.4233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 9 9 13 13 13 1 17 1 1 9 9 9 13 13 13 1 17 2 4 10 12 14 16 18 20 21 24 2 4 10 12 14 16 18 20 21 7 15 19 25 22 15 17 19 19 22 7 15 19 25 22 15 17 19 19 4 6 5 1 4 7 1 5 4 4 4 6 5 1 4 7 1 5 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.1137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.8386 177.7537 173.2822 172.4991 169.7294 174.8674 175.76 174.0672 167.7934 174.304 176.2937 179.7504 183.7551 182.3027 177.4422 190.8419 172.63 178.1077 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 3 3 20 20 24 24 2 2 3 3 24 24 2 2 2 3 3 3 20 20 20 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 18 18 5 5 14 14 16 16 5 5 5 16 16 16 18 18 18 6 6 18 18 14 23 24 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 22 22 22 25 7 7 7 7 7 7 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 19 19 19 19 27 27 27 27 8 11 8 11 8 11 10 21 10 21 10 21 14 23 27 14 23 27 14 23 27 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 6 21 6 21 6 21 23 24 27 23 24 27 23 24 27 10 20 10 20 25 25 25 22 -161.2284 92.0678 65.3292 -41.3746 -31.0395 -137.7433 -52.4467 -162.1249 -174.618 75.7038 51.6048 -58.0734 139.7367 -88.9536 28.6519 -100.2469 31.0629 148.6684 34.0773 165.387 -77.0075 45.3694 -66.5228 -67.3833 -179.2755 -110.9597 0.0569 2.3123 113.3289 -61.0336 54.344 -172.892 -57.5143 160.8851 -85.663 37.609 151.0609 -72.1717 41.2802 -47.157 -161.9381 80.01 -34.7711 -171.5992 73.6197 6.1522 127.6349 -127.5387 138.011 -100.5064 4.3201 -128.8777 -7.3951 97.4314 -161.7854 -51.092 -50.8661 59.8273 -82.6596 144.5944 32.8675 47.3925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0276728927 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3545,-.4954,-.0689;-2.6961,.4101,-.2665;-3.1189,-1.0804,-.052;1.8174,1.0097,.7387;2.1325,-2.4618,-1.4062;.3036,-3.1936,1.7207;-2.9537,2.0653,-.6788;-2.0386,2.2504,-.954;.9416,1.4955,.9726;.2975,.7674,1.4126;-3.0485,2.5275,.1605;.5224,1.7743,.0956;1.7199,-1.8341,-.8042;.9548,-1.4453,-1.286;3.0479,.212,.358;2.662,-.555,-.1255;.9234,-2.4583,1.7576;1.2245,-2.3392,.8339;-.5398,-.2201,1.9627;-1.2593,-.3499,1.3067;-.0166,-1.0622,1.9386;-.4009,-.5871,-1.9297;-.7261,-.8489,-2.7975;-1.162,-.69,-1.312;-.1822,2.0489,-1.2964;.335,2.5966,-1.8974;-.2028,1.1468,-1.6903;3.3952,-.163,1.1753; 0.000000 0.987810 0.000000 0.962664 1.564088 0.000000 4.508032 4.662816 5.418510 0.000000 5.078259 5.732656 5.596388 4.092814 0.000000 4.189052 5.092530 4.395560 4.574232 3.695734 0.000000 2.699643 1.725050 3.211748 5.087915 6.847885 6.634967 0.000000 2.902139 2.071581 3.615857 4.390143 6.309312 6.502026 0.973348 0.000000 3.989127 3.993337 4.916579 1.028441 4.768363 4.791104 4.269102 3.628142 0.000000 3.289777 3.450906 4.150987 1.680207 4.662720 3.972920 4.077831 3.641102 1.067162 0.000000 3.110032 2.188535 3.614817 5.129867 7.361490 6.811866 0.962833 1.529378 4.200720 3.982683 0.000000 3.668110 3.514373 4.629204 1.635635 4.774132 5.231509 3.573151 2.808370 1.011248 1.673067 3.650085 0.000000 4.351301 4.982732 4.954575 3.236874 0.962621 3.198337 6.088020 5.552669 3.853480 3.702105 6.533984 3.906967 0.000000 3.651733 4.220369 4.272092 3.297031 1.560399 3.538538 5.288588 4.767435 3.708069 3.551158 5.822568 3.530062 0.984274 0.000000 5.465207 5.781262 6.314039 1.515018 3.331599 4.581104 6.366192 5.634586 2.541914 2.997568 6.524333 2.981221 2.702023 3.135349 0.000000 5.017166 5.446189 5.805135 1.977014 2.357149 3.991589 6.221581 5.536446 2.893138 3.115392 6.495700 3.170574 1.727470 2.248051 0.985444 0.000000 4.234838 5.042416 4.638243 3.723451 3.386966 0.962442 6.436657 6.188515 4.031028 3.303881 6.571550 4.564836 2.754379 3.207916 3.688170 3.192333 0.000000 4.126056 4.913416 4.608101 3.402337 2.420305 1.537675 6.256650 5.908406 3.847689 3.293226 6.511361 4.237842 1.784395 2.316519 3.171768 2.484007 0.978727 0.000000 2.737954 3.164827 3.383882 2.926893 4.849329 3.100238 4.245829 4.105679 2.473500 1.406615 4.134109 2.931164 3.920072 3.780070 3.953852 3.837195 2.681904 2.979531 0.000000 1.764340 2.262071 2.416100 3.411319 4.829527 3.271141 3.556136 3.532620 2.891603 1.919129 3.576951 3.025442 3.941366 3.581076 4.446058 4.179672 3.068035 3.217175 0.982292 0.000000 3.133204 3.769583 3.685996 3.015961 4.214940 2.166317 5.025720 4.840289 2.897122 1.929376 5.023918 3.425310 3.336836 3.389499 3.676017 3.419477 1.692820 2.095623 0.991650 1.565514 0.000000 2.699588 3.004866 3.340183 3.819788 3.194812 4.540467 3.888041 3.418364 3.816132 3.673368 4.591292 3.245021 2.705502 1.728781 4.214976 3.554878 4.341823 3.653753 3.912128 3.356694 3.916286 0.000000 3.197178 3.445651 3.649214 4.735921 3.565002 5.193486 4.236013 3.837533 4.742537 4.624480 5.054102 4.100004 3.305648 2.337917 5.032514 4.324967 5.104921 4.383361 4.805180 4.168663 4.793731 0.963050 0.000000 1.733599 2.158050 2.360007 3.996346 3.741925 4.196822 3.347049 3.089038 3.797480 3.417245 4.009951 3.300117 3.142013 2.247626 4.617923 4.006052 4.110749 3.608407 3.366233 2.642471 3.466531 0.985599 1.556261 0.000000 3.563562 3.172713 4.468195 3.036416 5.071102 6.068121 2.839546 1.898454 2.591789 3.034993 3.250809 1.584096 4.351780 3.674483 4.067471 4.029954 5.555490 5.076677 3.987159 3.700021 4.491221 2.719751 3.308541 2.908834 0.000000 4.487508 4.077840 5.371722 3.415401 5.390705 6.827763 3.547298 2.577630 3.133266 3.782095 3.960904 2.164122 4.769128 4.134570 4.258258 4.299675 6.265563 5.710892 4.857934 4.635750 5.312770 3.267770 3.715892 3.658576 0.963751 0.000000 3.155198 2.964202 4.018387 3.162281 4.307699 5.543449 3.071514 2.264982 2.919287 3.165816 3.664715 2.027059 3.656205 2.867423 3.954268 3.681258 5.113948 4.534450 3.914821 3.512523 4.252383 1.761444 2.341491 2.106304 0.984568 1.560216 0.000000 5.892194 6.285851 6.691868 2.013794 3.680114 4.363510 6.979377 6.315453 2.968477 3.243127 7.056259 3.629351 3.085107 3.695702 0.964033 1.543899 3.423002 3.092645 4.013382 4.660100 3.609947 4.922552 5.765403 5.218474 4.878491 5.140255 4.782593 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6338,1.7605,.2785;-2.4491,1.2506,.0527;-1.9217,2.646,.5229;1.0931,-1.5495,-1.1109;2.6452,-.0205,2.3538;2.4256,2.7134,-.1232;-3.6609,.0788,-.3139;-3.106,-.7037,-.1489;.1954,-1.2844,-1.537;.1946,-.2196,-1.608;-3.7606,.103,-1.2712;-.5255,-1.5402,-.8756;2.1389,-.0062,1.5353;1.1892,.0081,1.7935;2.4026,-1.8583,-.4144;2.3801,-1.2486,.3595;2.5315,1.8269,-.4826;2.4584,1.2333,.292;.2099,1.1859,-1.6623;-.4697,1.4814,-1.0175;1.0759,1.4624,-1.2661;-.5285,-.013,1.9876;-.8796,.0635,2.8811;-.913,.7389,1.4794;-1.6101,-1.8029,.2487;-1.6561,-2.7191,.544;-1.2444,-1.2858,1.0025;3.1023,-1.5114,-.9796; 0.9640390 0.5775569 0.5314833 -19.16300 -19.14317 -19.13772 -19.13768 -19.13552 -19.13547 -19.13288 -19.12921 -19.12804 -1.07142 -1.04024 -1.03475 -1.03132 -1.02614 -1.02281 -1.01523 -1.00977 -1.00623 -0.56952 -0.56294 -0.56017 -0.55173 -0.54729 -0.54390 -0.53972 -0.53928 -0.53538 -0.53323 -0.44572 -0.44210 -0.43770 -0.41579 -0.41095 -0.40953 -0.40095 -0.39144 -0.38159 -0.34295 -0.34033 -0.33810 -0.33402 -0.33305 -0.33215 -0.33079 -0.32681 0.00067 0.03067 0.04487 0.05026 0.06831 0.07058 0.08698 0.09141 0.10959 0.11552 0.12413 0.12956 0.13538 0.14119 0.14462 0.15121 0.15603 0.16231 0.16882 0.16961 0.17471 0.18806 0.19526 0.20412 0.20937 0.21427 0.21730 0.22237 0.22704 0.23250 0.24327 0.24634 0.25498 0.26380 0.26597 0.27275 0.27653 0.28023 0.28366 0.29143 0.29480 0.30106 0.30852 0.32124 0.32446 0.35040 0.35974 0.37160 0.40232 0.42317 0.42988 0.44834 0.46055 0.46947 0.47336 0.49596 0.51242 0.51736 0.52869 0.54547 0.55194 0.56299 0.56639 0.58076 0.58360 0.58953 0.60605 0.60951 0.63302 0.63952 0.64387 0.66558 0.68760 0.70715 0.89943 0.91775 0.91992 0.94292 0.96124 0.96837 0.99312 0.99973 1.00601 1.00988 1.03552 1.04614 1.05485 1.05902 1.06348 1.07236 1.07483 1.08051 1.08724 1.09351 1.09744 1.10381 1.10799 1.12849 1.13054 1.14672 1.17840 1.19006 1.21067 1.22720 1.25411 1.26392 1.27207 1.29780 1.30042 1.31501 1.32215 1.33884 1.34562 1.36506 1.38136 1.39028 1.40617 1.40856 1.42547 1.43672 1.45550 1.47822 1.48886 1.49808 1.52938 1.55330 1.56566 1.57679 1.59697 1.59785 1.60316 1.60950 1.63201 1.63966 1.65276 1.66026 1.68535 1.71235 1.72303 1.74066 1.75529 1.77205 1.78121 1.83173 1.84886 1.85262 1.87583 2.00785 2.01299 2.02146 2.02746 2.04374 2.05257 2.06781 2.22509 2.23306 2.25125 2.26506 2.30477 2.32200 2.33496 2.35705 2.37742 2.40281 2.43740 2.44145 2.45585 2.57652 2.59035 2.59853 2.61250 2.63231 2.64440 2.66754 2.69365 2.70350 2.72156 2.73361 2.73407 2.75977 2.79368 2.82311 2.84482 2.86008 2.87217 2.94146 3.06571 3.07458 3.08654 3.09751 3.10782 3.11584 3.12620 3.13195 3.14286 3.15222 3.16820 3.17148 3.18489 3.19118 3.19300 3.22291 3.28613 3.29324 3.29632 3.30511 3.31016 3.32224 3.32383 3.32646 3.34236 3.35831 3.50256 3.64029 3.68478 3.68770 3.70410 3.71864 3.73383 3.74199 3.74911 3.87084 3.89510 3.90211 3.91274 3.92072 3.92893 3.94226 3.94700 3.95145 3.96003 4.97000 4.98340 5.00340 5.01398 5.01570 5.03589 5.04207 5.06973 5.19898 5.35952 5.37563 5.40385 5.42256 5.45888 5.46855 5.48350 5.49549 5.63710 5.63852 5.65775 5.66230 5.67096 5.68213 5.69380 5.72741 5.75151 5.83383 49.87291 49.87620 49.88533 49.90631 49.91592 49.92706 49.94235 49.94785 49.98420 1-A. -0.8673 0.9405 6.8635 6.9817 -45.8978 -42.3850 -45.8085 1.6004 6.9474 4.2501 -1.2007 2.3121 -1.1114 1.6004 6.9474 4.2501 42.2048 32.6174 68.4520 -30.7818 0.3065 -1.2651 -2.0074 -6.6155 22.4984 11.0869 -1572.0218 -521.1366 -431.1588 -49.0541 134.4545 83.7496 5.0117 32.9872 16.2285 -312.1990 -221.5151 -224.0052 34.4875 -16.1050 -15.8690 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.457,-.5009,-.1083;-2.7636,.4246,-.2588;-3.2469,-1.0543,-.0757;1.7887,1.0224,.7602;2.1558,-2.4757,-1.4362;.4984,-3.2931,1.8244;-2.8947,2.1525,-.617;-1.9598,2.2738,-.8817;.9127,1.5066,.9753;.266,.7914,1.3854;-2.9926,2.6566,.2005;.5134,1.7905,.0913;1.7457,-1.8624,-.8138;.9707,-1.4685,-1.2778;3.0552,.2271,.3589;2.6876,-.5738,-.0836;.992,-2.4655,1.7719;1.2643,-2.3821,.8326;-.6154,-.2549,1.9316;-1.3229,-.395,1.2634;-.0775,-1.0828,1.9188;-.4186,-.6065,-1.9258;-.7044,-.8943,-2.8022;-1.2025,-.7065,-1.3371;-.1953,2.0413,-1.3236;.2829,2.6098,-1.9407;-.2082,1.136,-1.7156;3.5039,-.0961,1.1512; 0.000000 0.986519 0.000000 0.965070 1.566649 0.000000 4.593547 4.703135 5.510814 0.000000 5.190480 5.830863 5.749853 4.146716 0.000000 4.501816 5.366762 4.759192 4.628309 3.747896 0.000000 2.736916 1.769469 3.271202 5.010802 6.899180 6.865005 0.000000 2.922976 2.110294 3.658180 4.279406 6.308962 6.660024 0.979149 0.000000 4.069306 4.026086 4.996563 1.023734 4.818592 4.891809 4.177240 3.505539 0.000000 3.363892 3.466465 4.228713 1.662209 4.712398 4.114657 3.981448 3.505878 1.047802 0.000000 3.217417 2.290191 3.729841 5.083815 7.451525 7.086849 0.965380 1.544130 4.144264 3.937178 0.000000 3.756771 3.567497 4.718130 1.632098 4.819811 5.370917 3.499707 2.701339 1.010717 1.653460 3.613092 0.000000 4.473772 5.086569 5.111235 3.286539 0.965195 3.250080 6.139383 5.553720 3.904468 3.750870 6.625889 3.959965 0.000000 3.748770 4.309034 4.405128 3.320767 1.563302 3.629921 5.337586 4.769651 3.732481 3.563279 5.908470 3.564368 0.985507 0.000000 5.579695 5.854901 6.445790 1.548436 3.366919 4.590999 6.329404 5.556877 2.570481 3.025262 6.519539 2.996107 2.730554 3.146331 0.000000 5.145208 5.544720 5.953988 2.016911 2.393607 3.978437 6.235365 5.508593 2.932503 3.144242 6.540772 3.216780 1.755215 2.274788 0.986094 0.000000 4.392113 5.155718 4.834626 3.718030 3.412683 0.965085 6.491481 6.181871 4.051943 3.359190 6.677019 4.600732 2.760029 3.208670 3.674735 3.145878 0.000000 4.274635 5.029234 4.789502 3.445381 2.439460 1.549296 6.321490 5.916992 3.907119 3.372450 6.626418 4.303893 1.792352 2.318391 3.199936 2.476908 0.981523 0.000000 2.759193 3.142355 3.404867 2.963663 4.894178 3.237700 4.181640 4.014491 2.520399 1.473073 4.138217 2.973933 3.961820 3.780070 4.022331 3.882331 2.737862 3.043976 0.000000 1.782985 2.250474 2.435111 3.456064 4.870153 3.468549 3.535017 3.482742 2.949087 1.986717 3.637323 3.085797 3.985561 3.587632 4.513680 4.234475 3.147106 3.290549 0.983171 0.000000 3.179576 3.772192 3.744841 3.042555 4.264227 2.286048 4.983375 4.759455 2.928440 1.978727 5.043181 3.456108 3.376259 3.386166 3.736768 3.451775 1.754213 2.160641 0.987366 1.566381 0.000000 2.733068 3.056401 3.409278 3.839247 3.218826 4.703474 3.931458 3.429513 3.828042 3.658787 4.668479 3.268434 2.738256 1.758661 4.240502 3.611528 4.372478 3.686943 3.878347 3.321692 3.888958 0.000000 3.237824 3.528328 3.731499 4.751826 3.542238 5.348503 4.342303 3.911654 4.759092 4.617271 5.182757 4.130775 3.300629 2.336495 5.038325 4.358816 5.125323 4.393313 4.777583 4.142599 4.766157 0.965721 0.000000 1.768077 2.208942 2.427353 4.041657 3.797112 4.424832 3.399391 3.108483 3.836561 3.436893 4.108406 3.349530 3.209707 2.303682 4.677206 4.089252 4.192401 3.687909 3.351572 2.621910 3.465295 0.985421 1.558780 0.000000 3.613137 3.216153 4.522443 3.052344 5.093521 6.232780 2.792515 1.833772 2.607443 3.018868 3.244400 1.602233 4.389412 3.698763 4.085151 4.085112 5.594949 5.132873 4.005640 3.728232 4.504133 2.724618 3.326168 2.926587 0.000000 4.532253 4.109196 5.418870 3.475981 5.442850 7.004830 3.472557 2.502888 3.180772 3.790779 3.913596 2.203115 4.838469 4.188722 4.318743 4.400829 6.328160 5.794292 4.899842 4.676999 5.353653 3.291966 3.741085 3.683543 0.965817 0.000000 3.212394 3.026273 4.089039 3.182817 4.325587 5.713825 3.075278 2.249011 2.938551 3.155909 3.706282 2.052825 3.690740 2.892203 3.972394 3.738037 5.154990 4.586772 3.924558 3.530001 4.260156 1.767646 2.355581 2.127498 0.986696 1.569780 0.000000 6.105928 6.445233 6.927982 2.084642 3.764867 4.439292 7.008896 6.292943 3.051804 3.365504 7.119408 3.691268 3.173655 3.768421 0.966180 1.555383 3.508407 3.216032 4.195541 4.837332 3.793329 5.011380 5.828897 5.358575 4.937352 5.220810 4.849381 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7089,1.8207,.2993;-2.4994,1.2882,.0448;-2.0251,2.71,.5007;1.0556,-1.5629,-1.1182;2.7016,.0074,2.3488;2.6715,2.69,-.2684;-3.6441,.0006,-.3588;-3.0353,-.7419,-.1672;.1486,-1.3098,-1.5198;.1322,-.2646,-1.5922;-3.7881,-.0313,-1.3129;-.5525,-1.5676,-.8389;2.1992,.0208,1.5248;1.2471,.0514,1.7774;2.396,-1.8903,-.4155;2.4292,-1.2369,.3222;2.5965,1.7757,-.5681;2.5254,1.2371,.2493;.1461,1.2073,-1.649;-.5118,1.5144,-.9861;1.0249,1.4748,-1.287;-.4977,.055,1.9978;-.7928,.1437,2.913;-.9148,.7988,1.5039;-1.6181,-1.7911,.3365;-1.7086,-2.6973,.658;-1.2325,-1.2604,1.0735;3.1342,-1.6646,-.9966; 0.9519697 0.5677216 0.5217494 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 1.83D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -3.41228083e-01 3.70011361e-01 2.70031083e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1 0.001113031 -0.000120507 0.000316299 -0.000586950 0.000304564 -0.000103552 -0.001925353 -0.001731141 0.000326510 -0.002136180 0.001332142 0.000606049 0.001241311 -0.001782676 -0.001567400 -0.001758013 -0.002901166 0.000493828 -0.001761808 -0.000469933 -0.001088755 0.003990048 0.000306720 -0.001292473 0.000569100 0.000817872 0.000322112 0.001184710 0.001917471 -0.001015600 -0.001383995 0.001790621 0.002554480 0.000635122 -0.000084840 0.001161500 0.000925484 -0.000024972 0.001782870 -0.001510196 0.000867846 -0.000949787 0.001809279 0.000981723 -0.001069720 -0.000831783 -0.001509260 -0.000888560 0.001332320 0.000440264 0.002275837 0.001393095 0.000570737 -0.002920067 -0.001046538 -0.000628188 0.002457569 -0.001240188 -0.000391642 -0.001184507 -0.000329441 0.000279697 0.000284719 0.001341915 0.000902882 0.000751388 -0.000482036 -0.000877864 -0.002494454 -0.001079690 -0.000110202 0.001001286 -0.002386119 0.000816159 0.000037209 0.000986889 0.001797486 -0.001129956 -0.000089348 -0.001817952 -0.000832732 0.002025335 -0.000675841 0.002165906 0.003990048 0.001383084 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.773197604285 -688.773198718188 -0.000001113903 -688.773198723891 -0.000000005703 -688.773198728751 -0.000000004860 -688.773198729195 -0.000000000444 -688.773198729206 -0.000000000011 -688.773198729 6 6.863629375273e+02 -2.866899679957e+03 8.650070093809e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT22441.200S Tue Aug 1 12:43:41 2023 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 28 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 H -0.760015 0.422377 0.353707 0.516252 0.356582 0.320808 -0.668628 0.367124 -0.703298 0.475765 0.312641 0.488568 -0.730120 0.385808 -0.701134 0.410328 -0.732628 0.415956 -0.765921 0.402802 0.445350 -0.694959 0.349539 0.395342 -0.723308 0.353862 0.392270 0.314928 1.00000 -19.17404 -19.14469 -19.13887 -19.13804 -19.13607 -19.13602 -19.12961 -19.12779 -19.12761 -1.07934 -1.03905 -1.03276 -1.02879 -1.02253 -1.02105 -1.01387 -1.00842 -1.00527 -0.57469 -0.56879 -0.56047 -0.55129 -0.54737 -0.54271 -0.53980 -0.53851 -0.53360 -0.53097 -0.44390 -0.44140 -0.43518 -0.41551 -0.41138 -0.40715 -0.39883 -0.39094 -0.38146 -0.34424 -0.34036 -0.33910 -0.33407 -0.33310 -0.33228 -0.32873 -0.32589 -0.00008 0.03028 0.04430 0.04912 0.06658 0.06974 0.08722 0.09008 0.10917 0.11538 0.12468 0.12619 0.13563 0.14026 0.14339 0.14974 0.15496 0.16021 0.16670 0.16911 0.17480 0.18638 0.19287 0.20345 0.20620 0.21238 0.21738 0.22006 0.22405 0.23004 0.24160 0.24702 0.25126 0.26146 0.26467 0.26911 0.27135 0.27688 0.28458 0.28780 0.29213 0.29811 0.30237 0.30906 0.32424 0.34374 0.35366 0.37001 0.40038 0.42010 0.42581 0.44032 0.45786 0.46714 0.47049 0.49701 0.50458 0.51667 0.53113 0.54414 0.55171 0.56206 0.56787 0.57665 0.58076 0.58696 0.60642 0.60814 0.62793 0.63557 0.64175 0.66433 0.68268 0.70172 0.90170 0.91986 0.92241 0.94475 0.96263 0.97069 0.99590 1.00319 1.00632 1.01733 1.03785 1.04382 1.04965 1.05587 1.06381 1.06580 1.07235 1.07460 1.08292 1.09105 1.09540 1.09851 1.10703 1.12267 1.12830 1.14494 1.17191 1.19002 1.20942 1.24365 1.25131 1.25998 1.27579 1.29181 1.29498 1.31205 1.31678 1.33480 1.33628 1.35587 1.37669 1.38237 1.39317 1.39786 1.41502 1.42773 1.44886 1.47500 1.48045 1.49067 1.52627 1.53967 1.55055 1.56995 1.57861 1.59343 1.59381 1.60863 1.62336 1.63062 1.64561 1.65748 1.67728 1.70826 1.71643 1.73714 1.75419 1.76571 1.77850 1.82760 1.83911 1.85162 1.87489 2.01157 2.01634 2.02140 2.03040 2.03903 2.05159 2.06349 2.20496 2.22226 2.23236 2.27481 2.28698 2.31272 2.32763 2.34443 2.35976 2.39008 2.42682 2.43253 2.44680 2.56539 2.56875 2.58777 2.59743 2.60230 2.61850 2.63580 2.68450 2.69367 2.70663 2.71878 2.72181 2.75179 2.77896 2.80594 2.83337 2.83851 2.87002 2.91908 3.06555 3.07570 3.08498 3.09432 3.10705 3.11232 3.12465 3.12913 3.13854 3.14948 3.15733 3.16832 3.17988 3.18200 3.18694 3.19927 3.27650 3.28875 3.29185 3.29984 3.30131 3.31606 3.31909 3.32038 3.33627 3.35287 3.50316 3.65664 3.69184 3.69375 3.70327 3.71699 3.72034 3.73225 3.74233 3.85880 3.87830 3.90005 3.90201 3.91368 3.92483 3.93218 3.93686 3.94290 3.94606 4.97095 4.98643 5.00216 5.01043 5.01333 5.03101 5.03557 5.06453 5.17857 5.36072 5.37233 5.38706 5.41597 5.44967 5.46450 5.47495 5.48705 5.62833 5.63343 5.64848 5.65274 5.66407 5.67397 5.68939 5.71628 5.73016 5.76789 49.86556 49.87406 49.87974 49.90265 49.90487 49.92703 49.93497 49.93993 49.97281 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 28 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 H -0.750407 0.409064 0.358265 0.513320 0.355270 0.328761 -0.695701 0.382459 -0.662470 0.470244 0.315573 0.485008 -0.724379 0.383981 -0.705031 0.408906 -0.740585 0.407702 -0.769268 0.404016 0.431660 -0.689578 0.348383 0.391572 -0.711872 0.355450 0.382283 0.317371 1.00000 -1.05218147e-01 2.15820580e-01 2.62320521e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2674 0.5486 6.6675 6.6954 -43.5834 -40.9905 -45.0461 2.1395 6.7671 4.9945 -0.3767 2.2161 -1.8395 2.1395 6.7671 4.9945 51.6627 33.1455 69.2429 -25.8979 3.9145 -1.8077 -1.4492 -8.5758 19.8713 11.0818 -1556.8961 -525.6301 -426.0260 -43.4753 138.2348 86.5527 1.0986 36.3835 22.5780 -279.6590 -227.2651 -223.1456 41.6700 -28.1194 -14.5945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7731987 5.468E-9 1.672E-5 -1.0955464,6.3786698,-5.2831234,-0.2924689,-1.7935979,2.4003348 C01 [X(H19O9)] -0.2070552 -1.2035144 -2.3339958 -0.000014016 0.000012012 0.000029221 -0.000001077 -0.000018962 0.000017063 0.000008806 -0.000001860 0.000027312 -0.000004506 0.000012985 -0.000019652 -0.000004399 0.000013669 -0.000028531 0.000017393 -0.000006729 -0.000013687 0.000017932 0.000018487 0.000018703 -0.000022350 -0.000004518 0.000013343 0.000025684 -0.000008136 0.000016112 -0.000020917 -0.000007643 0.000008481 -0.000006285 -0.000009990 0.000027184 -0.000009694 0.000013041 -0.000027235 -0.000020611 -0.000022503 -0.000005316 -0.000004769 0.000006648 -0.000026626 0.000004595 -0.000017231 -0.000003339 -0.000004969 0.000004845 -0.000010802 0.000004913 0.000004690 -0.000007670 0.000020063 0.000017474 -0.000007412 0.000041876 0.000004580 0.000001305 -0.000000544 -0.000004605 -0.000009210 0.000011609 -0.000019653 0.000003391 -0.000002917 0.000015499 0.000013196 -0.000016273 -0.000001679 0.000002204 0.000001777 0.000011973 -0.000000792 -0.000006800 -0.000021603 0.000054987 -0.000014992 0.000007184 0.000003973 -0.000013707 -0.000003586 -0.000040533 0.000014178 0.000005613 -0.000035671 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.457,-.5009,-.1083;-2.7636,.4246,-.2588;-3.2469,-1.0543,-.0757;1.7887,1.0224,.7602;2.1558,-2.4757,-1.4362;.4984,-3.2931,1.8244;-2.8947,2.1525,-.617;-1.9598,2.2738,-.8817;.9127,1.5066,.9753;.266,.7914,1.3854;-2.9926,2.6566,.2005;.5134,1.7905,.0913;1.7457,-1.8624,-.8138;.9707,-1.4685,-1.2778;3.0552,.2271,.3589;2.6876,-.5738,-.0836;.992,-2.4655,1.7719;1.2643,-2.3821,.8326;-.6154,-.2549,1.9316;-1.3229,-.395,1.2634;-.0775,-1.0828,1.9188;-.4186,-.6065,-1.9258;-.7044,-.8943,-2.8022;-1.2025,-.7065,-1.3371;-.1953,2.0413,-1.3236;.2829,2.6098,-1.9407;-.2082,1.136,-1.7156;3.5039,-.0961,1.1512; Gaussian 16 GINC-BELVIS10 LAMSABHI Optimization basicity/ CONF30 water EM64L-G16RevC.01 78 C1[X(H19O9)] 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.457,-.5009,-.1083;-2.7636,.4246,-.2588;-3.2469,-1.0543,-.0757;1.7887,1.0224,.7602;2.1558,-2.4757,-1.4362;.4984,-3.2931,1.8244;-2.8947,2.1525,-.617;-1.9598,2.2738,-.8817;.9127,1.5066,.9753;.266,.7914,1.3854;-2.9926,2.6566,.2005;.5134,1.7905,.0913;1.7457,-1.8624,-.8138;.9707,-1.4685,-1.2778;3.0552,.2271,.3589;2.6876,-.5738,-.0836;.992,-2.4655,1.7719;1.2643,-2.3821,.8326;-.6154,-.2549,1.9316;-1.3229,-.395,1.2634;-.0775,-1.0828,1.9188;-.4186,-.6065,-1.9258;-.7044,-.8943,-2.8022;-1.2025,-.7065,-1.3371;-.1953,2.0413,-1.3236;.2829,2.6098,-1.9407;-.2082,1.136,-1.7156;3.5039,-.0961,1.1512; Optimization basicity/ CONF30 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 28 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 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 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 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 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/basicity/water/CONF30/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 20 24 7 9 15 13 17 8 11 10 12 19 25 14 16 18 22 16 28 18 21 20 21 23 24 27 26 27 0.9865 0.9651 1.783 1.7681 1.7695 1.0237 1.5484 0.9652 0.9651 0.9791 0.9654 1.0478 1.0107 1.4731 1.6022 0.9855 1.7552 1.7924 1.7587 0.9861 0.9662 0.9815 1.7542 0.9832 0.9874 0.9657 0.9854 1.7676 0.9658 0.9867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 20 2 2 8 4 4 10 5 5 5 14 14 16 4 4 16 6 6 18 10 10 20 14 14 14 23 23 24 12 12 26 22 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 3 20 24 20 24 24 8 11 11 10 12 12 14 16 18 16 18 18 16 28 28 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 106.783 105.0317 102.922 121.9157 122.5195 95.1804 96.0229 110.2412 105.1365 106.7148 106.6854 106.8651 106.5243 120.4472 121.4811 108.9358 109.7054 88.559 103.2107 109.8209 105.6284 105.4767 111.0717 100.5029 106.2486 105.36 105.2915 114.966 111.0158 110.2052 106.0472 115.9053 97.1004 115.939 102.2964 107.0188 162.4233 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 9 9 13 13 13 1 17 1 1 9 9 9 13 13 13 1 17 1 2 4 10 12 14 16 18 20 21 24 2 4 10 12 14 16 18 20 21 24 7 15 19 25 22 15 17 19 19 22 7 15 19 25 22 15 17 19 19 22 4 6 5 1 4 7 1 5 4 4 4 6 5 1 4 7 1 5 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.1137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.8386 177.7537 173.2822 172.4991 169.7294 174.8674 175.76 174.0672 167.7934 174.304 176.2937 179.7504 183.7551 182.3027 177.4422 190.8419 172.63 178.1077 188.1753 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 20 20 24 24 2 2 3 3 24 24 2 2 2 3 3 3 20 20 20 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 18 18 5 5 14 14 16 16 5 5 5 16 16 16 18 18 18 6 6 18 18 14 23 24 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 22 22 22 25 25 7 7 7 7 7 7 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 19 19 19 19 27 27 27 27 27 8 11 8 11 8 11 10 21 10 21 10 21 14 23 27 14 23 27 14 23 27 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 6 21 6 21 6 21 23 24 27 23 24 27 23 24 27 10 20 10 20 25 25 25 22 22 -161.2284 92.0678 65.3292 -41.3746 -31.0395 -137.7433 -52.4467 -162.1249 -174.618 75.7038 51.6048 -58.0734 139.7367 -88.9536 28.6519 -100.2469 31.0629 148.6684 34.0773 165.387 -77.0075 45.3694 -66.5228 -67.3833 -179.2755 -110.9597 0.0569 2.3123 113.3289 -61.0336 54.344 -172.892 -57.5143 160.8851 -85.663 37.609 151.0609 -72.1717 41.2802 -47.157 -161.9381 80.01 -34.7711 -171.5992 73.6197 6.1522 127.6349 -127.5387 138.011 -100.5064 4.3201 -128.8777 -7.3951 97.4314 -161.7854 -51.092 -50.8661 59.8273 -82.6596 144.5944 32.8675 47.3925 169.7299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00051 0.00065 0.00093 0.00101 0.00171 0.00196 0.00209 0.00232 0.00282 0.00373 0.00417 0.00463 0.00543 0.00572 0.00624 0.00673 0.00683 0.00755 0.00799 0.00863 0.00932 0.01036 0.01092 0.01125 0.01195 0.01243 0.01281 0.01327 0.01372 0.01395 0.01477 0.01504 0.01606 0.01632 0.01747 0.01837 0.01870 0.02006 0.02097 0.02221 0.02519 0.02728 0.02901 0.03120 0.03281 0.03562 0.04091 0.04565 0.04748 0.05518 0.05729 0.05876 0.06347 0.06391 0.06481 0.06869 0.09232 0.28763 0.31917 0.33965 0.36621 0.41236 0.42177 0.43382 0.43981 0.44337 0.45122 0.45565 0.45845 0.51598 0.52313 0.52525 0.52570 0.52657 0.52663 0.52673 0.53110 Angle between quadratic step and forces= 65.61 degrees. 1 2 3 0.00255396 0.00000523 0.00000000 0.00000446 0.00000224 0.00000224 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 1.86425 1.82372 3.36935 3.34118 3.34381 1.93458 2.92612 1.82395 1.82375 1.85032 1.82430 1.98006 1.90998 2.78370 3.02778 1.86234 3.31688 3.38705 3.32339 1.86345 1.82582 1.85481 3.31498 1.85792 1.86585 1.82495 1.86217 3.34037 1.82513 1.86458 1.86371 1.83315 1.79633 2.12783 2.13837 1.66121 1.67592 1.92407 1.83498 1.86252 1.86201 1.86515 1.85920 2.10220 2.12025 1.90129 1.91472 1.54565 1.80137 1.91674 1.84356 1.84092 1.93857 1.75411 1.85439 1.83888 1.83768 2.00654 1.93759 1.92344 1.85087 2.02293 1.69472 2.02352 1.78541 1.86783 2.83482 2.91668 3.10387 3.10239 3.02435 3.01068 2.96234 3.05201 3.06759 3.03805 2.92855 3.04218 3.07691 3.13724 3.20713 3.18178 3.09695 3.33082 3.01296 3.10857 3.28428 -2.81397 1.60689 1.14021 -0.72212 -0.54174 -2.40407 -0.91537 -2.82961 -3.04766 1.32128 0.90067 -1.01357 2.43887 -1.55253 0.50007 -1.74964 0.54215 2.59475 0.59476 2.88655 -1.34403 0.79185 -1.16104 -1.17606 -3.12895 -1.93661 0.00099 0.04036 1.97796 -1.06524 0.94848 -3.01753 -1.00381 2.80797 -1.49510 0.65640 2.63651 -1.25963 0.72048 -0.82304 -2.82635 1.39644 -0.60687 -2.99497 1.28491 0.10738 2.22765 -2.22597 2.40875 -1.75417 0.07540 -2.24934 -0.12907 1.70050 -2.82369 -0.89172 -0.88778 1.04418 -1.44268 2.52365 0.57365 0.82715 2.96235 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 -0.00115 0.00095 0.00062 -0.00026 0.00106 -0.00000 0.00000 -0.00001 -0.00001 0.00041 0.00019 -0.00131 -0.00112 0.00003 0.00052 0.00016 -0.00028 -0.00002 -0.00003 -0.00005 -0.00073 0.00012 0.00006 0.00001 -0.00006 0.00050 0.00000 -0.00001 0.00006 0.00125 -0.00051 -0.00174 0.00028 0.00097 -0.00058 -0.00079 0.00014 -0.00026 0.00003 -0.00015 0.00002 -0.00191 0.00336 -0.00155 0.00339 -0.00364 0.00044 0.00057 0.00001 -0.00004 0.00056 0.00024 -0.00040 -0.00025 0.00020 -0.00111 -0.00227 0.00237 -0.00008 0.00104 -0.00019 -0.00070 0.00149 0.00018 -0.00291 -0.00088 -0.00039 -0.00072 0.00017 -0.00036 0.00074 -0.00030 0.00078 -0.00099 0.00033 -0.00020 0.00005 -0.00017 -0.00070 0.00041 0.00066 -0.00056 0.00009 0.00041 -0.00057 -0.00228 -0.00197 -0.00125 -0.00093 -0.00218 -0.00187 -0.00124 -0.00105 -0.00111 -0.00093 -0.00132 -0.00113 0.00407 0.00043 0.00169 0.00412 0.00047 0.00173 0.00264 -0.00100 0.00025 -0.00015 -0.00050 0.00018 -0.00017 0.00201 0.00185 0.00169 0.00152 -0.00468 -0.00353 -0.00448 -0.00334 -0.00177 -0.00070 0.00133 0.00240 -0.00118 -0.00010 -0.00087 -0.00162 0.00574 0.00499 0.00309 0.00234 0.00539 0.00258 0.00237 0.00186 -0.00094 -0.00115 -0.00183 -0.00463 -0.00484 -0.00363 -0.00420 -0.00326 -0.00383 0.00248 0.00076 0.00062 -0.00023 -0.00020 -0.00006 -0.00001 -0.00115 0.00095 0.00062 -0.00026 0.00106 -0.00000 0.00000 -0.00001 -0.00001 0.00041 0.00019 -0.00131 -0.00112 0.00003 0.00051 0.00016 -0.00028 -0.00002 -0.00003 -0.00005 -0.00073 0.00012 0.00006 0.00001 -0.00006 0.00050 0.00000 -0.00001 0.00006 0.00125 -0.00051 -0.00174 0.00028 0.00097 -0.00059 -0.00079 0.00014 -0.00026 0.00002 -0.00015 0.00001 -0.00190 0.00335 -0.00155 0.00339 -0.00363 0.00044 0.00058 0.00001 -0.00004 0.00056 0.00024 -0.00040 -0.00025 0.00020 -0.00112 -0.00227 0.00237 -0.00008 0.00104 -0.00019 -0.00070 0.00149 0.00018 -0.00291 -0.00088 -0.00039 -0.00073 0.00017 -0.00036 0.00074 -0.00030 0.00078 -0.00099 0.00033 -0.00020 0.00004 -0.00017 -0.00069 0.00040 0.00066 -0.00056 0.00009 0.00041 -0.00057 -0.00228 -0.00197 -0.00125 -0.00094 -0.00218 -0.00187 -0.00124 -0.00105 -0.00111 -0.00093 -0.00132 -0.00113 0.00407 0.00043 0.00169 0.00411 0.00047 0.00173 0.00264 -0.00101 0.00025 -0.00015 -0.00050 0.00018 -0.00017 0.00201 0.00184 0.00169 0.00152 -0.00468 -0.00353 -0.00448 -0.00334 -0.00177 -0.00070 0.00133 0.00240 -0.00118 -0.00010 -0.00088 -0.00163 0.00575 0.00500 0.00309 0.00234 0.00539 0.00258 0.00237 0.00186 -0.00094 -0.00115 -0.00183 -0.00463 -0.00485 -0.00363 -0.00420 -0.00325 -0.00383 0.00249 0.00075 0.00062 -0.00023 -0.00020 1.86419 1.82371 3.36820 3.34213 3.34443 1.93432 2.92718 1.82395 1.82375 1.85031 1.82429 1.98047 1.91017 2.78239 3.02666 1.86237 3.31739 3.38721 3.32310 1.86342 1.82579 1.85476 3.31425 1.85804 1.86591 1.82496 1.86212 3.34087 1.82513 1.86458 1.86377 1.83440 1.79582 2.12609 2.13865 1.66218 1.67533 1.92328 1.83511 1.86227 1.86204 1.86499 1.85921 2.10030 2.12360 1.89974 1.91811 1.54201 1.80180 1.91731 1.84357 1.84088 1.93912 1.75435 1.85399 1.83863 1.83788 2.00542 1.93532 1.92581 1.85079 2.02397 1.69453 2.02282 1.78690 1.86801 2.83191 2.91581 3.10348 3.10166 3.02451 3.01031 2.96307 3.05171 3.06837 3.03706 2.92887 3.04197 3.07695 3.13706 3.20644 3.18219 3.09761 3.33026 3.01306 3.10898 3.28371 -2.81625 1.60492 1.13896 -0.72306 -0.54392 -2.40594 -0.91661 -2.83067 -3.04877 1.32035 0.89936 -1.01470 2.44294 -1.55210 0.50176 -1.74552 0.54262 2.59648 0.59740 2.88554 -1.34378 0.79170 -1.16154 -1.17588 -3.12912 -1.93460 0.00284 0.04205 1.97948 -1.06991 0.94495 -3.02201 -1.00715 2.80620 -1.49580 0.65773 2.63891 -1.26081 0.72037 -0.82392 -2.82798 1.40219 -0.60187 -2.99188 1.28724 0.11277 2.23023 -2.22360 2.41061 -1.75511 0.07425 -2.25117 -0.13370 1.69565 -2.82731 -0.89592 -0.89104 1.04035 -1.44020 2.52440 0.57426 0.82692 2.96214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.010222 0.002553 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.562104e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 626.7721004188 28 28 28 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) -0.0270906613 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986519 0.000000 0.965070 1.566649 0.000000 4.593547 4.703135 5.510814 0.000000 5.190480 5.830863 5.749853 4.146716 0.000000 4.501816 5.366762 4.759192 4.628309 3.747896 0.000000 2.736916 1.769469 3.271202 5.010802 6.899180 6.865005 0.000000 2.922976 2.110294 3.658180 4.279406 6.308962 6.660024 0.979149 0.000000 4.069306 4.026086 4.996563 1.023734 4.818592 4.891809 4.177240 3.505539 0.000000 3.363892 3.466465 4.228713 1.662209 4.712398 4.114657 3.981448 3.505878 1.047802 0.000000 3.217417 2.290191 3.729841 5.083815 7.451525 7.086849 0.965380 1.544130 4.144264 3.937178 0.000000 3.756771 3.567497 4.718130 1.632098 4.819811 5.370917 3.499707 2.701339 1.010717 1.653460 3.613092 0.000000 4.473772 5.086569 5.111235 3.286539 0.965195 3.250080 6.139383 5.553720 3.904468 3.750870 6.625889 3.959965 0.000000 3.748770 4.309034 4.405128 3.320767 1.563302 3.629921 5.337586 4.769651 3.732481 3.563279 5.908470 3.564368 0.985507 0.000000 5.579695 5.854901 6.445790 1.548436 3.366919 4.590999 6.329404 5.556877 2.570481 3.025262 6.519539 2.996107 2.730554 3.146331 0.000000 5.145208 5.544720 5.953988 2.016911 2.393607 3.978437 6.235365 5.508593 2.932503 3.144242 6.540772 3.216780 1.755215 2.274788 0.986094 0.000000 4.392113 5.155718 4.834626 3.718030 3.412683 0.965085 6.491481 6.181871 4.051943 3.359190 6.677019 4.600732 2.760029 3.208670 3.674735 3.145878 0.000000 4.274635 5.029234 4.789502 3.445381 2.439460 1.549296 6.321490 5.916992 3.907119 3.372450 6.626418 4.303893 1.792352 2.318391 3.199936 2.476908 0.981523 0.000000 2.759193 3.142355 3.404867 2.963663 4.894178 3.237700 4.181640 4.014491 2.520399 1.473073 4.138217 2.973933 3.961820 3.780070 4.022331 3.882331 2.737862 3.043976 0.000000 1.782985 2.250474 2.435111 3.456064 4.870153 3.468549 3.535017 3.482742 2.949087 1.986717 3.637323 3.085797 3.985561 3.587632 4.513680 4.234475 3.147106 3.290549 0.983171 0.000000 3.179576 3.772192 3.744841 3.042555 4.264227 2.286048 4.983375 4.759455 2.928440 1.978727 5.043181 3.456108 3.376259 3.386166 3.736768 3.451775 1.754213 2.160641 0.987366 1.566381 0.000000 2.733068 3.056401 3.409278 3.839247 3.218826 4.703474 3.931458 3.429513 3.828042 3.658787 4.668479 3.268434 2.738256 1.758661 4.240502 3.611528 4.372478 3.686943 3.878347 3.321692 3.888958 0.000000 3.237824 3.528328 3.731499 4.751826 3.542238 5.348503 4.342303 3.911654 4.759092 4.617271 5.182757 4.130775 3.300629 2.336495 5.038325 4.358816 5.125323 4.393313 4.777583 4.142599 4.766157 0.965721 0.000000 1.768077 2.208942 2.427353 4.041657 3.797112 4.424832 3.399391 3.108483 3.836561 3.436893 4.108406 3.349530 3.209707 2.303682 4.677206 4.089252 4.192401 3.687909 3.351572 2.621910 3.465295 0.985421 1.558780 0.000000 3.613137 3.216153 4.522443 3.052344 5.093521 6.232780 2.792515 1.833772 2.607443 3.018868 3.244400 1.602233 4.389412 3.698763 4.085151 4.085112 5.594949 5.132873 4.005640 3.728232 4.504133 2.724618 3.326168 2.926587 0.000000 4.532253 4.109196 5.418870 3.475981 5.442850 7.004830 3.472557 2.502888 3.180772 3.790779 3.913596 2.203115 4.838469 4.188722 4.318743 4.400829 6.328160 5.794292 4.899842 4.676999 5.353653 3.291966 3.741085 3.683543 0.965817 0.000000 3.212394 3.026273 4.089039 3.182817 4.325587 5.713825 3.075278 2.249011 2.938551 3.155909 3.706282 2.052825 3.690740 2.892203 3.972394 3.738037 5.154990 4.586772 3.924558 3.530001 4.260156 1.767646 2.355581 2.127498 0.986696 1.569780 0.000000 6.105928 6.445233 6.927982 2.084642 3.764867 4.439292 7.008896 6.292943 3.051804 3.365504 7.119408 3.691268 3.173655 3.768421 0.966180 1.555383 3.508407 3.216032 4.195541 4.837332 3.793329 5.011380 5.828897 5.358575 4.937352 5.220810 4.849381 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7089,1.8207,.2993;-2.4994,1.2882,.0448;-2.0251,2.71,.5007;1.0556,-1.5629,-1.1182;2.7016,.0074,2.3488;2.6715,2.69,-.2684;-3.6441,.0006,-.3588;-3.0353,-.7419,-.1672;.1486,-1.3098,-1.5198;.1322,-.2646,-1.5922;-3.7881,-.0313,-1.3129;-.5525,-1.5676,-.8389;2.1992,.0208,1.5248;1.2471,.0514,1.7774;2.396,-1.8903,-.4155;2.4292,-1.2369,.3222;2.5965,1.7757,-.5681;2.5254,1.2371,.2493;.1461,1.2073,-1.649;-.5118,1.5144,-.9861;1.0249,1.4748,-1.287;-.4977,.055,1.9978;-.7928,.1437,2.913;-.9148,.7988,1.5039;-1.6181,-1.7911,.3365;-1.7086,-2.6973,.658;-1.2325,-1.2604,1.0735;3.1342,-1.6646,-.9966; 0.9519697 0.5677216 0.5217494 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= 312 RedAO= T EigKep= 1.83D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.773198729211 -688.773198729 1 6.863629347493e+02 -2.866899646791e+03 8.650069789933e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8534 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818843. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.73D+01 1.19D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.20D+00 1.23D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.12D-02 1.32D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.07D-05 6.42D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.88D-08 2.07D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.52D-11 4.97D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.96D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.571 0.407 97.117 1.093 -0.535 93.350 91.597 0.225 90.755 0.939 -0.202 88.305 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8865.900S Tue Aug 1 13:02:10 2023 -19.17404 -19.14469 -19.13887 -19.13804 -19.13607 -19.13602 -19.12961 -19.12779 -19.12761 -1.07934 -1.03905 -1.03276 -1.02879 -1.02253 -1.02105 -1.01387 -1.00842 -1.00527 -0.57469 -0.56879 -0.56047 -0.55129 -0.54737 -0.54271 -0.53980 -0.53851 -0.53360 -0.53097 -0.44390 -0.44140 -0.43518 -0.41551 -0.41138 -0.40715 -0.39883 -0.39094 -0.38146 -0.34424 -0.34036 -0.33910 -0.33407 -0.33310 -0.33228 -0.32873 -0.32589 -0.00008 0.03028 0.04430 0.04912 0.06658 0.06974 0.08722 0.09008 0.10917 0.11538 0.12468 0.12619 0.13563 0.14026 0.14339 0.14974 0.15496 0.16021 0.16670 0.16911 0.17480 0.18638 0.19287 0.20345 0.20620 0.21238 0.21738 0.22006 0.22405 0.23004 0.24160 0.24702 0.25126 0.26146 0.26467 0.26911 0.27135 0.27688 0.28458 0.28780 0.29213 0.29811 0.30237 0.30906 0.32424 0.34374 0.35366 0.37001 0.40038 0.42010 0.42581 0.44032 0.45786 0.46714 0.47049 0.49701 0.50458 0.51667 0.53113 0.54414 0.55171 0.56206 0.56787 0.57665 0.58076 0.58696 0.60642 0.60814 0.62793 0.63557 0.64175 0.66433 0.68268 0.70172 0.90170 0.91986 0.92241 0.94475 0.96263 0.97069 0.99590 1.00319 1.00632 1.01733 1.03785 1.04382 1.04965 1.05587 1.06381 1.06580 1.07235 1.07460 1.08292 1.09105 1.09540 1.09851 1.10703 1.12267 1.12830 1.14494 1.17191 1.19002 1.20942 1.24365 1.25131 1.25998 1.27579 1.29181 1.29498 1.31205 1.31678 1.33480 1.33628 1.35587 1.37669 1.38237 1.39317 1.39786 1.41502 1.42773 1.44886 1.47500 1.48045 1.49067 1.52627 1.53967 1.55055 1.56995 1.57861 1.59343 1.59381 1.60863 1.62336 1.63062 1.64561 1.65748 1.67728 1.70826 1.71643 1.73714 1.75419 1.76571 1.77850 1.82760 1.83911 1.85162 1.87489 2.01157 2.01634 2.02140 2.03040 2.03903 2.05159 2.06349 2.20496 2.22226 2.23236 2.27481 2.28698 2.31272 2.32763 2.34443 2.35976 2.39008 2.42682 2.43253 2.44680 2.56539 2.56875 2.58777 2.59743 2.60230 2.61850 2.63580 2.68450 2.69367 2.70663 2.71878 2.72181 2.75179 2.77896 2.80594 2.83337 2.83851 2.87002 2.91908 3.06555 3.07570 3.08498 3.09432 3.10705 3.11232 3.12465 3.12913 3.13854 3.14948 3.15733 3.16832 3.17988 3.18200 3.18694 3.19927 3.27650 3.28875 3.29185 3.29984 3.30131 3.31606 3.31909 3.32038 3.33627 3.35287 3.50316 3.65664 3.69184 3.69375 3.70327 3.71699 3.72034 3.73225 3.74233 3.85880 3.87830 3.90005 3.90201 3.91368 3.92483 3.93218 3.93686 3.94290 3.94606 4.97095 4.98643 5.00216 5.01043 5.01333 5.03101 5.03557 5.06453 5.17857 5.36072 5.37233 5.38706 5.41597 5.44967 5.46450 5.47495 5.48705 5.62833 5.63343 5.64848 5.65274 5.66407 5.67397 5.68939 5.71628 5.73016 5.76789 49.86556 49.87406 49.87974 49.90265 49.90487 49.92703 49.93497 49.93993 49.97281 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 28 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 H -0.750407 0.409064 0.358265 0.513320 0.355270 0.328761 -0.695701 0.382459 -0.662470 0.470244 0.315573 0.485008 -0.724379 0.383981 -0.705030 0.408906 -0.740585 0.407702 -0.769267 0.404016 0.431660 -0.689578 0.348383 0.391572 -0.711872 0.355450 0.382283 0.317371 1.00000 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 0.016921 0.002331 0.806102 0.014873 0.021247 -0.004122 0.066409 0.050377 0.025862 1.00000 -1.05218347e-01 2.15820500e-01 2.62320496e+00 9.95707536e+01 4.06511444e-01 9.71169923e+01 1.09338336e+00 -5.35191462e-01 9.33500569e+01 -20.3084 -12.9789 -0.0011 -0.0007 0.0007 8.3412 28.7622 35.0760 43.2405 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 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2068 34.1907 43.1848 60.3720 69.0282 82.2763 85.8408 93.7006 108.3667 179.4215 184.0686 195.4800 198.1380 215.6687 220.0076 226.8202 241.2949 249.4778 256.3912 264.6891 266.6172 276.9211 292.1800 306.4019 323.8571 335.5552 341.9977 356.4833 357.1436 366.0597 405.4896 437.3097 458.0684 477.1090 516.5909 595.5725 669.6314 684.9562 719.5196 729.1937 748.6467 763.5871 781.8777 832.0828 871.6704 920.3004 967.3388 1008.3111 1356.6997 1594.4530 1597.9510 1600.4722 1609.3147 1615.9069 1620.6329 1633.9381 1651.8580 1720.6065 1763.6363 2220.6614 2664.5191 2932.2141 3333.0158 3341.7885 3349.5934 3368.4611 3394.5208 3426.9879 3459.1055 3484.4170 3529.1084 3815.2611 3822.3612 3825.5156 3827.2114 3828.7454 3830.5053 3831.9792 4.9364 5.0388 5.0728 4.9736 5.7990 6.2429 6.3040 6.5286 6.0777 3.8840 4.1981 3.4551 3.2254 4.4005 4.0064 3.3564 3.7155 1.4283 1.4472 3.2109 2.1250 1.4630 2.7753 1.2510 1.3107 1.6111 1.6957 1.2779 1.3355 1.1132 1.1383 1.1118 1.1108 1.1242 1.0937 1.0306 1.0599 1.0527 1.0407 1.0359 1.0435 1.0411 1.0305 1.0530 1.0378 1.0429 1.0473 1.0393 1.0986 1.0764 1.0760 1.0756 1.0739 1.0700 1.0699 1.0708 1.0646 1.0355 1.0400 1.1245 1.0910 1.0565 1.0652 1.0677 1.0652 1.0650 1.0637 1.0672 1.0653 1.0639 1.0618 1.0668 1.0669 1.0670 1.0682 1.0672 1.0679 1.0676 0.0023 0.0035 0.0056 0.0107 0.0163 0.0249 0.0274 0.0338 0.0421 0.0737 0.0838 0.0778 0.0746 0.1206 0.1143 0.1017 0.1275 0.0524 0.0561 0.1325 0.0890 0.0661 0.1396 0.0692 0.0810 0.1069 0.1169 0.0957 0.1004 0.0879 0.1103 0.1253 0.1373 0.1508 0.1720 0.2154 0.2800 0.2910 0.3175 0.3245 0.3446 0.3577 0.3712 0.4295 0.4646 0.5204 0.5774 0.6226 1.1914 1.6124 1.6187 1.6233 1.6386 1.6461 1.6556 1.6843 1.7114 1.8062 1.9059 3.2673 4.5637 5.3519 6.9719 7.0254 7.0418 7.1199 7.2216 7.3843 7.5103 7.6104 7.7917 9.1488 9.1843 9.1998 9.2183 9.2171 9.2322 9.2365 8.5225 2.9221 3.8949 6.4895 3.9735 0.6006 7.7683 5.8301 5.2805 29.4049 35.1014 6.7379 7.1171 30.8645 89.3942 38.3699 90.7737 229.5387 95.8661 81.5691 22.5091 148.7642 61.0340 130.0432 79.6961 147.9947 19.4210 35.2475 167.7106 352.8375 171.6983 150.4537 149.6625 359.4098 106.8952 68.3827 363.1163 210.5073 476.9950 139.4176 143.0086 124.2927 83.1605 78.5216 75.4121 165.7960 247.2990 215.8892 547.2794 262.2529 54.8221 237.1196 154.0397 65.7500 49.9858 14.7674 59.4931 23.0976 81.2586 3576.5949 2756.6989 1606.2665 621.0106 493.0143 1935.1517 1788.1616 1350.9384 1330.9052 921.0981 529.0541 672.1262 147.9435 130.4649 150.0744 140.9642 189.3756 128.1056 145.6232 0.07 -0.03 -0.05 -0.00 0.03 0.05 0.17 -0.00 -0.01 0.08 -0.02 0.04 -0.04 0.14 0.05 -0.02 0.05 -0.07 -0.15 0.10 0.30 -0.12 0.07 0.07 0.11 -0.04 -0.04 0.09 -0.04 -0.06 -0.48 0.15 0.35 0.05 -0.04 -0.10 -0.01 0.11 0.04 -0.02 0.03 0.00 0.04 0.02 0.14 0.02 0.06 0.10 0.01 0.04 -0.02 -0.01 0.08 0.01 0.05 -0.05 -0.07 0.03 -0.07 -0.07 0.04 -0.02 -0.06 -0.03 -0.13 -0.09 -0.06 -0.15 -0.10 0.01 -0.10 -0.08 -0.07 -0.02 -0.20 -0.13 -0.03 -0.25 -0.07 -0.08 -0.16 0.07 -0.03 0.16 -0.05 0.02 -0.12 -0.05 -0.00 -0.05 -0.05 0.03 -0.16 0.01 -0.10 -0.02 0.07 -0.13 -0.09 -0.32 0.21 0.41 -0.07 -0.03 0.08 -0.04 -0.01 0.06 0.02 -0.03 -0.00 0.07 -0.03 0.01 -0.15 -0.08 0.09 0.01 -0.00 -0.00 0.08 -0.13 -0.09 0.08 -0.05 -0.10 -0.03 -0.22 -0.01 0.04 -0.18 -0.05 -0.10 0.26 0.21 -0.03 0.07 0.10 0.05 -0.03 0.00 -0.02 -0.04 -0.07 0.00 0.05 0.07 0.08 0.12 -0.09 0.09 0.15 -0.09 0.06 0.10 -0.11 0.02 0.05 0.03 0.05 0.07 0.09 0.05 0.10 -0.02 0.01 -0.34 -0.02 0.06 -0.04 0.14 0.05 0.02 0.05 0.10 -0.04 0.19 -0.05 -0.06 0.11 0.12 0.19 -0.11 -0.16 0.21 -0.07 0.06 0.09 -0.20 0.00 0.06 -0.12 -0.03 -0.04 0.07 -0.01 -0.04 0.07 0.27 0.16 -0.23 -0.07 -0.04 0.03 0.09 0.15 -0.10 0.10 0.04 -0.07 -0.09 -0.11 0.14 0.02 0.01 0.04 -0.04 0.20 -0.07 -0.00 0.19 -0.08 -0.04 -0.04 0.05 -0.00 -0.03 0.08 -0.03 0.02 -0.02 0.09 -0.17 -0.01 0.17 -0.18 0.01 0.07 -0.15 0.04 -0.13 -0.04 -0.02 -0.20 -0.05 -0.08 -0.08 -0.11 0.01 -0.07 -0.32 0.09 -0.18 -0.04 -0.00 -0.13 -0.10 -0.02 -0.26 -0.08 0.05 -0.03 0.06 0.03 0.03 0.05 -0.03 0.43 -0.06 -0.13 -0.12 -0.15 0.01 -0.08 -0.12 -0.00 0.00 0.15 0.00 0.05 0.15 0.07 -0.16 -0.17 0.02 -0.03 0.12 -0.04 0.06 0.06 -0.05 0.05 0.08 -0.08 -0.12 -0.12 0.12 -0.04 -0.05 0.06 0.22 -0.06 -0.10 0.20 -0.02 -0.07 0.07 0.16 0.13 0.05 0.12 0.13 0.08 0.13 0.12 0.04 0.03 -0.09 0.08 0.02 -0.07 -0.03 0.00 -0.07 0.01 -0.00 -0.03 0.11 -0.03 -0.07 0.02 -0.00 -0.04 -0.05 -0.31 0.13 -0.17 0.06 0.04 -0.17 0.08 0.01 -0.15 0.07 0.02 0.08 -0.06 0.09 0.06 -0.02 0.07 0.07 -0.06 -0.04 -0.16 0.07 -0.09 -0.15 0.09 -0.07 0.06 -0.11 0.13 0.00 -0.10 0.16 -0.08 0.10 -0.10 0.04 -0.14 0.09 0.13 -0.04 0.02 0.11 -0.01 -0.06 0.24 0.09 -0.10 0.22 0.04 -0.06 0.03 -0.06 -0.01 0.10 -0.04 0.01 -0.05 -0.12 0.19 -0.06 -0.08 0.16 -0.05 -0.08 0.16 0.08 0.03 -0.16 0.14 0.01 -0.13 0.03 0.03 -0.10 -0.16 0.05 -0.03 -0.29 0.10 0.06 -0.12 0.07 -0.06 0.11 0.29 -0.19 -0.09 0.22 0.13 -0.04 0.17 0.11 -0.13 0.21 0.10 0.15 -0.07 -0.05 -0.21 0.10 -0.16 0.04 -0.00 -0.06 0.15 0.05 0.07 0.17 0.04 -0.01 0.15 -0.06 -0.02 0.07 -0.05 0.07 0.10 0.10 0.07 0.16 -0.12 -0.03 -0.20 -0.01 -0.17 -0.20 0.00 -0.17 0.11 -0.17 0.03 0.02 -0.12 -0.01 -0.00 0.01 -0.10 -0.06 -0.01 -0.12 -0.08 -0.04 0.16 -0.05 -0.01 0.17 -0.06 0.03 0.07 -0.18 0.05 -0.03 -0.13 -0.02 -0.01 -0.16 0.11 0.05 0.14 -0.06 -0.08 0.10 -0.03 0.00 0.05 0.01 -0.08 0.17 -0.21 0.11 0.07 -0.07 -0.08 0.06 -0.06 -0.09 0.08 -0.07 -0.09 -0.06 -0.09 0.03 -0.15 -0.02 -0.19 0.11 0.17 0.08 -0.04 -0.01 0.03 -0.09 -0.04 0.07 -0.09 -0.03 0.12 0.03 -0.03 0.12 -0.09 -0.08 0.04 -0.07 -0.00 0.14 -0.17 0.06 -0.18 -0.16 0.00 -0.14 0.07 0.05 -0.17 0.00 0.07 -0.18 0.25 0.18 0.02 0.11 0.13 -0.02 0.21 -0.04 0.07 0.20 0.00 0.05 0.21 -0.00 0.04 -0.16 -0.06 0.08 -0.09 0.03 0.09 -0.12 -0.05 0.05 -0.12 -0.07 0.11 -0.11 -0.08 0.08 -0.15 -0.08 0.13 -0.05 0.21 -0.25 0.01 -0.21 0.08 -0.05 -0.11 0.03 0.10 -0.16 0.01 0.14 -0.01 -0.01 0.04 0.08 -0.15 0.03 -0.03 -0.03 -0.21 0.01 -0.09 -0.12 0.07 -0.11 0.15 0.02 0.00 0.15 0.02 -0.05 -0.14 0.07 -0.10 0.14 0.10 0.03 -0.06 -0.05 -0.09 -0.03 -0.03 0.03 0.14 -0.12 0.00 0.08 -0.11 -0.01 -0.04 -0.01 -0.08 -0.07 -0.05 -0.11 -0.01 0.02 -0.07 -0.02 -0.10 -0.01 -0.02 0.07 -0.08 -0.02 0.04 0.30 -0.02 0.05 0.30 -0.06 -0.01 0.26 0.04 0.29 -0.05 -0.09 0.27 -0.15 -0.00 0.17 0.05 0.17 -0.12 0.04 0.03 0.03 -0.08 0.04 0.01 -0.05 -0.01 -0.01 0.03 0.09 0.16 0.23 -0.03 0.10 -0.01 0.05 -0.08 0.04 0.02 0.02 0.02 -0.04 -0.02 0.03 0.07 0.20 0.31 0.03 0.18 0.17 -0.01 -0.01 0.02 0.05 0.16 0.27 -0.00 -0.12 -0.04 -0.01 -0.13 -0.08 0.16 -0.10 0.01 0.21 -0.13 0.05 -0.10 -0.04 -0.05 -0.10 -0.11 -0.09 -0.06 0.21 -0.18 -0.06 0.21 -0.18 -0.06 0.20 -0.15 -0.04 -0.09 -0.08 0.02 0.00 -0.06 0.01 -0.08 -0.10 -0.10 -0.11 0.07 0.01 -0.16 -0.04 -0.14 -0.14 0.11 0.11 -0.05 -0.04 0.04 0.01 -0.19 0.04 -0.01 -0.16 0.08 0.09 -0.49 -0.07 0.05 -0.11 0.16 0.35 0.01 -0.03 -0.04 -0.11 0.05 0.02 0.01 0.03 -0.00 0.00 -0.03 0.13 -0.06 0.01 0.22 0.07 -0.11 -0.08 0.04 -0.01 0.07 -0.09 0.11 0.10 0.04 0.13 0.06 0.10 0.05 -0.10 -0.07 0.14 -0.08 -0.10 -0.13 -0.06 -0.03 -0.05 0.00 0.02 0.00 -0.05 0.20 -0.04 -0.05 0.18 0.01 -0.02 0.20 -0.05 -0.02 0.14 -0.11 0.01 0.11 -0.00 -0.04 0.10 -0.05 -0.04 -0.02 -0.07 -0.06 -0.09 -0.06 -0.10 0.02 0.06 -0.20 -0.09 -0.08 0.16 -0.04 -0.05 0.12 -0.04 -0.12 0.17 -0.16 0.03 -0.03 0.02 0.20 -0.49 0.09 0.09 0.15 -0.10 -0.04 -0.00 -0.01 -0.02 0.01 -0.04 0.01 -0.07 0.01 -0.03 -0.11 -0.03 -0.10 -0.03 -0.00 0.01 -0.06 0.02 0.18 -0.11 0.11 0.21 -0.11 0.16 -0.02 0.00 -0.00 0.02 0.00 0.00 0.12 0.15 -0.11 0.19 0.16 -0.11 -0.07 0.01 -0.08 -0.05 0.03 -0.08 -0.07 0.04 -0.12 -0.13 -0.06 0.17 -0.25 -0.10 0.13 -0.06 -0.04 0.17 0.03 -0.05 -0.03 0.01 -0.06 -0.07 -0.03 -0.07 0.01 -0.02 -0.04 -0.01 0.01 -0.02 -0.04 0.05 -0.09 -0.02 -0.05 -0.02 -0.13 0.03 0.02 0.05 -0.04 -0.39 -0.01 0.03 0.04 -0.07 0.20 -0.15 0.08 0.29 -0.08 0.13 0.04 0.02 0.01 0.02 0.04 0.02 0.18 -0.23 0.09 0.01 0.02 -0.05 -0.02 -0.09 -0.02 -0.02 -0.08 -0.02 -0.02 0.06 0.05 -0.08 0.05 0.07 -0.01 0.04 -0.06 0.04 0.05 -0.06 -0.03 -0.01 0.05 -0.03 -0.02 0.05 -0.03 0.02 0.02 0.00 -0.02 -0.02 0.04 -0.01 -0.01 0.03 0.00 0.00 -0.17 0.19 -0.06 -0.56 0.22 -0.06 -0.09 0.07 -0.01 -0.02 0.12 0.07 -0.05 0.12 0.08 -0.00 0.06 0.07 -0.15 0.05 0.22 -0.06 -0.07 -0.01 0.06 0.62 0.05 -0.08 -0.04 0.08 0.03 -0.13 0.02 0.12 -0.05 0.08 -0.06 -0.05 0.02 -0.01 -0.08 -0.04 0.12 -0.16 0.01 -0.07 0.01 0.05 0.05 0.13 0.04 0.06 0.07 0.04 0.04 -0.10 -0.09 0.17 -0.09 -0.13 0.02 -0.05 0.08 -0.06 -0.05 0.08 0.07 0.01 -0.12 0.08 0.06 -0.15 0.07 -0.04 -0.08 -0.07 -0.07 -0.01 -0.12 -0.16 -0.02 -0.04 -0.03 0.04 -0.03 0.13 -0.03 -0.16 0.13 -0.05 -0.01 0.08 0.00 -0.02 -0.16 -0.19 -0.00 0.21 0.03 0.03 0.17 0.06 -0.07 0.20 -0.02 0.09 0.02 0.02 0.07 -0.02 -0.19 -0.15 -0.07 0.06 -0.09 -0.11 -0.03 -0.04 -0.06 0.03 0.09 0.01 -0.05 0.07 0.02 -0.03 0.02 -0.13 -0.04 0.06 -0.03 -0.13 -0.03 -0.01 -0.13 -0.01 0.01 -0.03 -0.04 0.08 0.05 -0.08 0.08 0.06 -0.07 -0.07 0.04 -0.08 -0.10 0.03 0.12 -0.01 -0.04 0.11 0.05 -0.09 0.12 -0.04 0.00 0.14 0.06 0.17 0.35 0.21 0.22 0.12 0.03 0.17 -0.14 -0.15 -0.05 -0.26 -0.17 -0.15 -0.14 -0.28 0.02 -0.01 0.09 0.08 -0.10 -0.15 0.02 -0.05 -0.23 0.01 -0.20 -0.20 0.10 0.04 -0.01 0.00 0.04 0.37 0.02 0.14 -0.03 0.19 0.16 0.09 0.05 0.05 -0.05 -0.10 0.03 -0.04 -0.02 -0.03 -0.07 -0.04 -0.01 0.22 0.07 0.01 -0.08 -0.08 0.03 0.03 0.02 0.03 0.12 0.02 0.01 -0.04 -0.05 0.07 -0.06 -0.04 0.11 0.01 0.07 0.03 -0.07 0.01 -0.10 0.04 -0.09 -0.10 -0.01 -0.06 -0.12 0.04 -0.08 0.02 0.19 0.08 0.07 0.33 0.09 -0.07 0.08 -0.01 -0.13 -0.13 -0.09 -0.25 -0.12 -0.11 -0.17 -0.18 -0.05 0.00 -0.08 -0.07 0.02 -0.05 0.13 0.03 -0.06 0.10 -0.04 -0.16 0.49 -0.02 -0.01 -0.04 -0.03 -0.29 0.15 -0.24 0.11 -0.29 -0.01 -0.02 0.01 -0.05 -0.06 0.00 0.01 0.05 -0.04 0.08 0.09 -0.00 0.10 0.08 -0.01 -0.00 0.04 -0.07 0.05 -0.03 0.11 0.04 0.01 0.05 0.02 -0.04 -0.03 0.02 -0.05 -0.03 -0.12 0.04 -0.14 0.03 0.15 -0.06 0.20 -0.03 0.00 0.20 0.02 -0.03 0.21 -0.04 0.01 -0.10 0.14 -0.05 -0.20 0.16 -0.08 -0.10 0.10 -0.13 -0.07 -0.06 0.00 0.04 -0.05 0.06 -0.09 0.02 -0.04 0.03 -0.04 -0.03 0.22 0.04 0.04 0.12 0.16 0.14 0.41 0.15 -0.15 -0.01 0.04 -0.07 -0.12 0.33 0.16 0.09 0.04 0.09 -0.13 -0.15 -0.02 -0.07 -0.05 0.16 -0.00 0.04 -0.06 -0.06 0.06 -0.01 0.41 -0.02 -0.11 0.00 -0.03 -0.09 -0.06 -0.02 0.11 -0.08 0.03 0.03 0.06 -0.06 -0.02 0.06 -0.11 0.01 0.11 0.07 -0.02 0.03 0.00 -0.08 -0.17 -0.01 0.02 -0.11 -0.03 0.11 -0.15 0.04 -0.08 0.01 0.08 -0.05 0.02 0.09 -0.05 0.07 0.12 -0.04 -0.07 -0.04 -0.01 -0.07 -0.01 0.08 -0.05 0.01 -0.06 0.09 -0.05 0.02 -0.06 -0.01 -0.04 -0.09 -0.04 0.09 -0.05 -0.00 -0.06 0.06 0.01 -0.05 -0.00 -0.17 -0.01 0.20 -0.00 -0.04 -0.03 0.03 0.04 -0.05 0.08 0.28 0.06 0.01 -0.06 0.05 0.03 -0.05 0.79 0.29 -0.10 0.06 0.01 -0.08 0.00 0.03 -0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.02 -0.03 -0.01 -0.01 0.02 0.01 0.04 0.06 0.01 -0.00 -0.03 -0.03 -0.03 -0.05 -0.01 0.03 0.02 -0.01 -0.05 -0.00 -0.02 -0.05 -0.00 -0.00 -0.04 0.00 -0.03 -0.00 0.08 -0.06 0.01 0.10 0.03 -0.01 0.05 0.06 -0.08 0.03 -0.04 -0.01 -0.02 -0.03 -0.03 -0.00 -0.07 -0.02 -0.01 -0.00 0.04 0.01 0.07 0.74 -0.02 -0.45 -0.02 0.20 0.00 0.02 0.01 -0.02 0.02 0.07 0.01 0.02 -0.03 0.01 0.03 -0.02 0.16 0.06 -0.02 0.00 0.02 -0.04 0.01 -0.11 0.00 0.02 -0.03 0.03 -0.02 0.05 0.03 0.00 -0.05 0.12 0.03 0.03 -0.06 -0.04 -0.18 -0.20 0.04 -0.02 0.02 0.05 -0.00 0.03 0.06 -0.03 -0.02 -0.00 -0.02 -0.00 -0.07 -0.07 -0.01 -0.01 -0.02 0.01 0.00 0.01 0.03 0.03 0.01 0.04 0.03 0.02 0.01 -0.02 0.12 0.06 -0.11 0.04 -0.00 -0.05 0.01 -0.11 -0.18 0.01 -0.02 -0.05 0.00 -0.15 -0.29 -0.10 0.23 -0.10 0.10 -0.13 0.04 0.06 -0.02 0.02 0.04 -0.01 -0.03 0.05 -0.11 0.00 0.09 -0.07 -0.41 -0.25 0.06 0.00 0.05 -0.09 -0.15 0.01 0.15 -0.19 -0.03 0.01 0.10 -0.09 -0.02 -0.01 -0.11 -0.00 0.04 0.06 -0.06 -0.00 0.13 -0.02 0.02 -0.03 -0.05 0.02 0.00 -0.05 0.03 -0.02 -0.07 0.16 -0.08 0.01 0.41 0.01 0.08 0.09 -0.09 0.06 -0.03 0.00 0.10 -0.11 -0.01 0.04 0.04 -0.08 0.12 0.15 -0.03 0.07 0.03 -0.01 0.04 0.02 0.07 -0.09 0.07 0.01 0.05 0.16 0.04 -0.04 0.09 0.12 -0.05 0.22 -0.04 0.06 0.01 0.02 -0.04 -0.01 0.01 -0.02 0.14 0.00 -0.09 0.06 0.01 -0.06 -0.52 -0.37 0.06 0.15 -0.06 -0.16 0.05 0.00 -0.03 0.06 -0.00 -0.00 -0.05 0.03 -0.01 0.02 0.03 -0.02 -0.00 -0.01 0.03 -0.00 -0.04 0.01 -0.03 0.02 -0.01 -0.02 -0.02 0.01 -0.04 0.05 -0.01 -0.07 -0.02 -0.04 -0.19 -0.13 -0.07 -0.06 -0.00 -0.02 -0.07 -0.02 0.15 -0.20 0.09 0.41 -0.02 0.13 0.03 0.06 -0.15 0.05 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.02 -0.06 0.06 -0.03 0.41 0.05 0.83 -0.01 -0.08 0.00 -0.00 0.00 0.01 0.01 -0.01 0.02 -0.05 0.03 0.06 -0.08 0.03 0.01 0.02 -0.00 -0.00 -0.03 0.02 -0.03 -0.05 0.05 -0.04 -0.01 0.03 -0.06 0.01 -0.04 -0.01 -0.05 0.01 -0.08 0.05 -0.03 -0.06 0.09 -0.01 0.05 0.01 0.02 0.00 -0.01 -0.03 0.01 0.14 0.03 0.04 -0.00 0.01 0.05 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 -0.02 -0.01 -0.00 -0.03 0.02 -0.02 -0.00 -0.11 0.08 -0.09 0.01 -0.01 -0.03 -0.01 0.00 -0.01 0.05 0.03 -0.16 0.24 -0.02 0.13 -0.14 -0.08 0.14 -0.63 0.05 -0.08 -0.02 0.00 0.00 0.03 0.04 0.01 0.17 -0.05 0.10 0.08 -0.11 0.08 0.07 0.05 -0.01 0.16 -0.09 0.07 -0.05 0.05 0.09 -0.08 0.01 0.01 -0.17 -0.01 -0.15 0.02 0.00 -0.17 0.01 -0.02 -0.04 -0.01 0.02 -0.02 -0.00 0.07 0.04 0.03 0.03 0.09 0.02 -0.02 0.03 0.04 -0.01 -0.01 0.16 0.05 0.03 0.03 -0.00 0.01 0.04 -0.00 -0.01 -0.21 0.04 0.03 0.00 -0.03 0.02 -0.13 -0.26 -0.20 0.02 0.03 -0.10 -0.01 0.05 -0.02 -0.05 -0.22 0.85 0.02 0.00 -0.02 0.05 0.00 -0.04 0.01 -0.00 0.02 -0.02 0.00 -0.01 0.04 0.06 0.06 0.01 -0.01 -0.01 -0.03 -0.01 0.03 0.02 -0.08 -0.01 0.02 -0.04 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.07 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.04 0.00 0.04 -0.03 0.11 -0.01 -0.03 0.00 0.01 0.02 -0.01 0.03 -0.14 0.16 -0.04 0.06 -0.13 -0.18 0.03 0.01 0.00 -0.20 0.01 -0.05 0.04 -0.09 0.06 0.03 -0.02 0.03 -0.00 -0.01 0.02 -0.05 0.08 -0.01 0.10 0.02 0.04 -0.00 0.04 -0.02 -0.17 0.11 0.13 0.05 0.01 -0.03 -0.01 0.01 -0.00 0.05 0.08 0.09 -0.01 0.02 -0.01 -0.01 0.03 -0.03 0.02 -0.13 -0.00 0.02 0.05 0.03 0.05 -0.02 -0.01 -0.01 -0.03 -0.24 -0.02 0.04 0.01 0.11 0.05 -0.02 -0.00 -0.00 0.01 0.05 0.03 0.03 -0.00 -0.04 -0.01 -0.01 -0.05 -0.01 -0.01 -0.03 0.00 -0.09 -0.02 -0.03 0.62 0.44 0.16 -0.11 -0.01 -0.01 0.05 0.01 0.01 -0.18 -0.03 -0.19 -0.03 -0.16 0.17 0.05 -0.18 0.02 0.00 0.04 -0.01 0.05 -0.11 0.12 -0.16 -0.06 0.16 0.05 0.09 0.00 -0.03 0.05 0.01 0.10 0.02 -0.04 0.01 -0.05 0.01 0.01 -0.17 -0.48 0.04 0.09 0.02 0.02 0.13 0.01 -0.14 0.57 0.01 0.06 0.09 0.02 -0.01 -0.01 0.00 -0.02 -0.04 -0.02 -0.05 0.03 -0.03 0.08 0.07 -0.07 0.03 0.01 0.02 -0.01 0.05 0.04 -0.02 -0.14 -0.02 -0.04 -0.05 -0.07 -0.03 -0.07 -0.04 0.00 -0.02 0.00 0.04 -0.01 0.02 0.05 0.02 0.03 -0.02 0.03 0.02 0.28 -0.00 0.03 -0.07 0.11 -0.01 0.07 -0.26 0.01 0.03 0.01 -0.03 0.06 -0.10 0.08 -0.07 -0.03 -0.04 -0.03 -0.06 -0.07 -0.05 0.02 0.04 -0.08 -0.00 -0.01 -0.01 -0.04 0.01 0.07 -0.09 -0.46 -0.04 -0.09 -0.06 -0.05 -0.13 -0.02 -0.10 0.58 0.00 -0.01 -0.12 -0.02 0.02 -0.00 -0.00 -0.00 -0.01 -0.07 0.05 -0.00 0.03 0.01 -0.01 0.03 -0.03 -0.01 -0.02 0.01 -0.02 -0.02 0.02 0.14 0.03 0.03 0.11 0.05 0.03 0.06 0.06 -0.03 -0.02 -0.01 0.23 0.09 0.07 0.01 0.04 0.05 0.01 -0.01 0.04 -0.33 0.10 0.24 -0.07 0.07 0.03 0.08 0.01 0.08 0.02 0.02 -0.02 0.06 -0.05 -0.00 -0.08 -0.05 0.13 0.02 -0.06 0.06 -0.04 -0.08 0.05 -0.02 -0.06 0.18 0.01 -0.00 -0.00 -0.09 -0.09 -0.00 0.06 -0.03 -0.03 0.08 -0.04 -0.04 -0.02 0.00 0.00 0.01 0.07 -0.04 0.02 0.04 0.01 0.01 0.06 -0.06 -0.01 -0.05 -0.00 -0.16 -0.17 0.11 -0.01 0.00 -0.01 0.06 -0.14 -0.10 -0.02 0.01 0.02 -0.03 -0.00 0.02 -0.03 0.05 0.02 -0.03 -0.03 -0.00 0.29 0.15 0.08 -0.02 0.01 0.03 -0.05 0.03 0.03 0.52 -0.08 -0.13 -0.05 0.05 0.01 -0.26 0.51 -0.12 0.02 0.01 -0.02 0.09 -0.09 -0.06 -0.13 -0.07 0.07 0.01 -0.03 -0.02 -0.06 0.10 0.03 -0.07 0.07 -0.23 0.01 0.01 0.00 -0.15 -0.08 0.17 -0.01 -0.07 -0.02 -0.02 -0.11 -0.04 0.05 -0.18 0.00 -0.02 -0.01 0.02 -0.01 -0.04 -0.01 -0.03 -0.07 -0.06 0.02 0.05 0.01 0.20 0.17 -0.11 -0.00 -0.01 0.00 -0.05 0.17 0.12 -0.01 0.07 0.02 0.02 0.06 0.05 0.01 -0.01 0.03 0.01 0.00 0.01 0.07 -0.02 0.04 0.01 0.03 0.06 -0.07 0.02 -0.00 0.56 -0.07 -0.09 -0.03 0.09 -0.07 0.19 -0.46 0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 -0.05 0.00 -0.19 0.01 0.12 -0.20 0.60 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.02 0.01 0.01 -0.02 0.01 0.00 -0.02 0.00 -0.00 0.00 0.04 -0.01 0.03 0.03 -0.01 0.03 0.03 0.00 0.03 -0.01 0.08 0.11 -0.09 -0.03 0.02 -0.04 0.10 -0.46 -0.34 0.02 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.08 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.06 -0.02 -0.05 -0.01 -0.01 0.01 0.19 -0.34 0.08 0.03 0.01 -0.02 0.19 -0.21 -0.09 -0.33 -0.15 0.12 -0.02 0.04 0.03 -0.15 -0.02 0.10 0.05 -0.02 0.06 -0.02 0.02 -0.00 -0.14 -0.04 0.16 -0.01 0.03 0.02 -0.05 0.04 0.07 0.08 -0.14 -0.01 -0.02 -0.09 -0.04 0.01 0.00 -0.00 -0.03 0.03 -0.16 -0.00 -0.00 0.01 0.03 -0.02 0.01 -0.01 0.00 0.00 0.05 -0.04 -0.03 -0.01 -0.03 -0.01 0.02 0.08 -0.03 0.01 -0.03 -0.04 -0.01 0.01 0.01 0.25 -0.29 0.12 -0.12 0.13 0.30 0.03 -0.03 -0.05 -0.15 0.14 0.39 -0.00 0.23 -0.21 -0.06 0.04 -0.05 0.01 0.00 0.01 0.11 -0.13 -0.04 -0.17 -0.04 -0.08 0.08 0.01 -0.16 0.15 0.04 -0.08 0.02 0.02 -0.06 -0.01 0.01 -0.00 -0.08 -0.04 0.05 -0.00 -0.01 0.03 -0.03 -0.01 0.03 0.02 -0.04 -0.00 0.09 -0.03 0.12 0.01 0.01 0.00 0.05 0.08 0.13 -0.02 0.00 -0.06 -0.36 -0.26 0.19 0.00 0.00 0.01 -0.03 0.05 0.03 -0.00 -0.01 0.00 0.03 0.04 0.00 0.01 -0.02 -0.02 -0.01 -0.01 -0.01 0.07 0.09 0.00 0.04 0.02 -0.02 0.00 0.01 -0.01 0.01 -0.00 -0.03 -0.06 0.00 0.02 0.45 0.08 0.57 -0.03 -0.02 -0.04 -0.28 0.31 0.07 0.43 0.09 0.22 0.02 0.01 -0.04 -0.23 0.02 0.15 -0.02 0.00 -0.02 0.02 -0.02 0.00 0.14 0.07 -0.06 -0.01 -0.01 0.02 -0.01 -0.01 -0.00 -0.01 0.04 0.01 0.01 -0.01 0.03 0.02 0.00 -0.01 -0.04 0.10 -0.24 -0.01 0.01 -0.02 -0.10 -0.13 0.10 -0.01 -0.00 0.00 0.11 0.00 0.01 0.01 0.01 -0.01 -0.04 -0.05 -0.02 -0.01 -0.01 0.07 0.02 0.02 0.02 0.05 -0.35 0.06 -0.24 -0.00 0.20 -0.03 -0.01 -0.01 0.13 -0.00 0.05 0.02 0.06 -0.08 0.17 0.03 0.22 -0.03 -0.01 -0.01 -0.18 0.17 0.08 0.26 0.08 0.05 -0.01 0.00 0.00 0.21 -0.00 -0.13 -0.01 0.00 -0.01 0.02 -0.00 0.00 -0.01 -0.02 0.04 -0.01 0.01 0.01 -0.02 0.02 0.04 0.02 -0.07 0.00 -0.02 -0.06 -0.02 -0.02 0.00 0.01 0.03 -0.08 0.21 0.00 -0.00 0.00 -0.01 0.03 -0.03 0.01 0.00 -0.00 -0.08 0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.02 -0.02 0.00 0.02 0.01 -0.01 -0.04 0.02 0.19 0.38 0.04 0.20 -0.01 -0.11 -0.00 -0.02 -0.05 0.15 0.15 0.47 -0.12 0.36 -0.25 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 0.06 -0.02 0.06 -0.02 0.11 -0.01 -0.03 -0.00 0.45 -0.04 -0.28 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.07 0.05 -0.03 0.00 -0.00 -0.00 0.03 0.00 0.00 -0.00 0.03 0.00 -0.00 0.03 0.00 -0.03 -0.01 0.02 0.08 0.06 0.42 0.01 -0.01 0.01 -0.03 0.11 -0.10 0.01 0.00 -0.00 -0.17 0.03 0.00 -0.00 0.00 0.00 0.04 -0.01 0.05 0.02 0.03 -0.07 -0.02 0.03 -0.05 0.37 -0.30 0.11 -0.27 0.10 0.28 -0.00 0.00 0.01 -0.02 -0.04 -0.12 0.04 -0.09 0.05 -0.04 -0.04 -0.07 0.02 0.00 0.01 0.02 -0.06 0.13 -0.04 -0.01 -0.01 -0.01 -0.03 -0.01 0.08 0.05 -0.06 -0.08 0.02 -0.06 0.00 0.00 -0.01 -0.05 -0.03 0.02 -0.00 -0.00 0.00 0.04 0.00 -0.01 -0.02 -0.04 -0.00 -0.00 0.02 0.01 -0.02 -0.01 0.00 0.01 0.10 0.08 0.00 -0.00 0.00 -0.03 0.05 -0.04 0.01 -0.00 -0.01 0.29 0.00 0.02 0.02 0.00 -0.00 -0.46 -0.04 -0.47 -0.23 0.05 0.59 -0.00 -0.00 -0.01 0.03 -0.03 0.01 0.02 0.04 0.03 0.00 -0.00 0.00 -0.03 -0.00 -0.02 -0.01 -0.01 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.01 0.05 0.03 -0.19 -0.03 0.00 -0.04 0.02 0.06 0.01 0.07 0.04 -0.05 0.03 0.02 -0.06 -0.01 -0.01 0.01 0.10 0.07 -0.03 0.01 0.01 0.00 -0.10 0.00 0.00 0.03 0.04 0.00 0.00 -0.07 -0.03 -0.02 -0.03 -0.00 0.02 0.62 0.07 0.01 -0.01 0.00 -0.03 0.08 -0.07 -0.03 0.01 0.01 0.55 -0.02 0.04 -0.01 0.01 -0.01 0.15 0.08 0.12 0.08 -0.24 -0.05 0.00 -0.02 0.01 0.00 0.11 -0.01 -0.13 -0.16 -0.09 -0.01 0.00 -0.00 0.06 0.02 0.06 0.11 0.01 -0.07 -0.03 -0.03 -0.05 0.01 -0.01 0.02 0.08 0.00 -0.21 -0.11 -0.03 -0.07 -0.02 0.01 0.07 -0.00 -0.02 0.00 -0.01 -0.01 0.02 -0.03 -0.01 0.01 0.51 0.40 -0.08 0.00 0.00 0.00 -0.07 0.02 0.15 0.02 0.02 -0.00 -0.08 -0.17 -0.16 0.00 0.01 -0.00 -0.00 -0.16 -0.00 -0.00 0.00 -0.01 0.04 -0.07 0.06 0.01 -0.00 -0.00 -0.16 0.01 -0.01 0.00 -0.01 0.01 -0.09 0.28 -0.22 -0.03 0.06 0.04 -0.01 0.00 0.01 0.04 0.08 0.01 -0.03 -0.04 -0.04 -0.03 -0.00 0.00 0.16 -0.01 0.03 0.37 -0.04 -0.17 0.03 -0.01 0.03 0.00 0.00 0.01 -0.00 0.04 -0.06 0.06 0.04 -0.04 -0.04 -0.21 -0.07 -0.07 -0.03 0.06 -0.05 -0.01 0.01 0.01 -0.00 0.00 -0.26 -0.22 0.01 -0.00 0.00 0.00 0.14 0.03 0.21 -0.01 0.06 0.00 -0.04 -0.06 -0.07 0.02 -0.02 0.00 0.01 0.40 -0.08 0.01 -0.00 0.00 -0.16 0.17 -0.14 0.02 -0.01 -0.00 -0.39 0.03 -0.01 0.00 -0.02 0.01 -0.09 0.15 -0.16 -0.06 0.34 -0.11 0.01 -0.01 0.01 -0.01 0.07 -0.00 -0.22 -0.21 -0.10 -0.00 0.01 -0.00 -0.03 0.02 0.03 0.17 -0.04 -0.06 0.01 -0.01 0.01 0.01 0.00 0.00 0.07 -0.04 -0.10 -0.13 -0.05 0.02 0.00 -0.21 -0.17 -0.07 0.03 0.05 -0.04 -0.00 -0.01 -0.02 -0.00 0.00 0.40 0.33 -0.03 -0.01 0.00 0.00 0.23 0.01 -0.04 0.04 -0.06 -0.00 0.08 0.20 0.18 0.01 -0.01 0.00 -0.00 0.18 -0.07 0.00 -0.01 0.01 -0.21 0.23 -0.19 0.01 -0.01 0.00 -0.07 0.01 0.01 -0.00 0.00 -0.00 -0.04 -0.24 0.08 -0.05 0.21 -0.03 0.01 -0.01 0.00 -0.05 -0.02 -0.02 0.10 0.06 0.02 0.00 -0.02 -0.01 0.06 0.00 0.07 -0.37 0.13 0.08 -0.02 0.03 -0.01 -0.01 -0.02 0.02 -0.00 0.13 -0.28 0.09 0.03 -0.04 0.12 0.12 -0.21 -0.00 0.02 0.00 0.03 -0.01 0.02 0.00 -0.00 0.01 -0.04 -0.04 0.00 0.00 -0.00 -0.02 -0.19 0.00 0.09 0.05 0.03 0.00 0.24 -0.10 0.20 0.00 0.00 0.00 -0.01 -0.15 -0.01 -0.00 -0.01 0.02 -0.05 0.09 -0.07 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 0.01 0.00 0.52 -0.24 0.04 -0.13 -0.00 0.02 0.01 -0.00 -0.02 -0.06 -0.01 -0.10 -0.06 -0.01 0.01 0.01 -0.00 0.04 -0.01 -0.05 -0.45 0.08 0.18 -0.08 0.05 -0.07 -0.01 -0.01 -0.02 -0.11 -0.12 0.54 0.05 0.01 -0.02 0.03 -0.08 -0.13 -0.04 0.05 0.03 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.05 0.06 0.02 0.01 0.00 -0.00 -0.05 0.03 0.21 -0.07 -0.10 -0.00 0.05 -0.16 -0.02 0.01 -0.01 0.00 -0.00 0.08 -0.03 0.00 -0.01 0.01 -0.18 0.19 -0.16 -0.01 -0.00 0.01 0.15 -0.01 0.01 -0.01 -0.01 0.00 0.09 0.32 -0.05 0.07 0.01 -0.19 -0.02 -0.00 -0.00 -0.00 -0.05 0.01 0.37 0.29 0.12 -0.01 0.00 0.01 0.01 -0.04 -0.10 0.12 -0.07 -0.01 -0.02 0.03 -0.00 0.00 -0.00 -0.01 -0.03 -0.07 0.23 -0.02 -0.01 -0.02 0.02 0.24 0.14 -0.01 -0.13 0.00 0.02 -0.01 0.03 -0.00 0.00 -0.00 0.11 0.10 0.01 -0.00 -0.01 -0.01 -0.15 -0.03 -0.12 -0.01 -0.07 -0.00 0.02 0.02 0.03 -0.00 -0.01 -0.01 0.02 0.54 0.00 -0.00 0.01 -0.00 0.30 -0.27 0.22 0.01 0.00 -0.01 -0.40 0.02 -0.02 0.01 -0.00 0.01 -0.03 0.10 -0.08 0.01 -0.03 0.03 -0.00 -0.01 -0.00 -0.03 -0.02 -0.01 0.11 0.07 0.03 0.01 -0.00 -0.00 0.02 -0.01 -0.02 -0.23 0.05 0.09 -0.03 -0.06 -0.06 -0.01 -0.01 0.01 -0.00 0.07 -0.17 0.05 0.01 0.02 -0.14 -0.20 0.20 0.05 -0.01 -0.05 -0.07 0.02 -0.08 0.00 -0.00 0.00 -0.02 -0.02 -0.00 0.00 -0.01 -0.01 0.23 0.02 0.16 0.02 0.02 0.00 -0.20 0.10 -0.18 -0.02 0.00 -0.01 0.00 0.01 0.06 -0.01 0.02 -0.01 0.21 -0.23 0.19 -0.01 -0.01 0.01 0.36 -0.00 0.05 -0.01 -0.02 0.01 -0.00 0.21 -0.09 -0.02 0.41 -0.27 -0.00 -0.00 -0.01 -0.00 -0.04 -0.00 0.13 0.11 0.05 0.02 -0.00 0.00 -0.03 -0.01 -0.04 -0.24 0.05 0.10 0.05 -0.07 0.03 0.02 0.01 -0.01 -0.03 -0.19 0.54 -0.09 -0.00 -0.11 0.01 -0.02 -0.04 0.05 0.01 -0.03 -0.02 0.01 -0.03 -0.00 0.01 -0.01 0.11 0.11 0.01 -0.00 -0.00 -0.01 0.04 0.01 0.04 -0.04 -0.10 -0.00 0.04 0.02 0.06 -0.01 0.01 0.00 -0.00 -0.17 0.03 -0.00 0.01 0.00 0.08 -0.07 0.06 -0.00 -0.00 0.00 0.15 -0.00 0.02 -0.00 -0.01 0.01 0.02 0.06 -0.00 0.01 0.14 -0.13 0.02 0.01 0.00 0.00 0.05 -0.01 -0.53 -0.40 -0.15 0.00 -0.00 -0.01 0.05 0.02 0.08 -0.14 0.05 0.03 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.02 -0.09 0.00 -0.00 0.03 0.18 0.16 -0.38 0.02 -0.02 -0.02 -0.06 0.01 -0.05 0.00 -0.00 0.00 -0.03 -0.03 -0.00 -0.03 -0.00 -0.01 -0.07 0.01 0.04 -0.00 0.02 0.00 0.37 -0.10 0.38 -0.01 0.00 -0.00 0.00 0.03 0.03 -0.01 0.01 0.02 0.23 -0.15 0.14 -0.00 -0.01 0.01 0.13 0.00 0.03 0.02 -0.01 0.00 -0.05 -0.18 0.02 -0.06 0.42 -0.14 -0.01 -0.00 0.00 0.02 0.01 0.01 0.08 0.06 0.02 -0.02 0.00 -0.00 0.00 0.00 0.02 0.28 -0.07 -0.10 -0.11 0.01 -0.11 -0.00 -0.01 0.00 -0.02 0.01 0.02 0.03 0.01 -0.02 0.00 0.11 0.11 -0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.10 -0.08 -0.55 -0.01 0.01 0.00 -0.00 0.56 0.24 0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.01 -0.00 -0.08 0.07 -0.07 -0.00 -0.00 0.00 0.04 -0.00 0.00 -0.01 -0.02 0.03 -0.00 0.36 -0.14 0.03 0.05 -0.13 -0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 -0.00 -0.01 -0.02 -0.01 -0.07 0.03 0.11 0.25 -0.03 -0.13 0.02 0.01 0.03 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.00 0.01 0.03 0.51 0.30 -0.01 0.03 0.01 -0.05 0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.35 -0.04 -0.19 0.00 -0.00 -0.00 -0.09 -0.22 -0.18 0.00 -0.00 0.00 -0.00 -0.04 -0.02 0.01 -0.03 -0.01 -0.22 0.20 -0.18 -0.00 -0.01 0.00 0.08 0.00 0.02 0.02 -0.01 0.01 -0.06 -0.15 -0.01 -0.05 0.43 -0.15 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.03 -0.01 -0.05 -0.11 0.02 0.06 0.05 0.04 0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.10 0.32 0.47 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.06 0.11 0.08 0.61 -0.00 0.00 0.00 0.20 0.29 0.32 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.05 0.07 -0.07 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.02 0.04 -0.04 0.05 -0.02 -0.05 0.07 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.05 0.06 -0.03 -0.02 0.05 0.02 0.06 0.05 -0.02 -0.00 -0.32 0.48 0.07 -0.43 -0.14 -0.09 0.00 0.00 0.00 -0.04 0.00 0.03 0.00 -0.00 0.00 0.01 -0.02 -0.02 -0.03 0.04 0.25 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.13 0.19 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.02 -0.01 0.06 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.04 -0.03 -0.03 0.03 -0.03 -0.06 0.02 -0.02 -0.02 -0.18 0.29 -0.09 -0.16 0.13 0.36 0.00 -0.00 0.00 -0.02 -0.02 -0.04 0.00 0.05 -0.04 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.07 -0.10 -0.01 0.10 0.03 0.03 0.02 0.03 -0.03 -0.16 0.01 0.09 -0.02 -0.11 0.34 -0.01 0.02 0.02 0.00 -0.06 -0.26 0.00 -0.00 -0.00 0.00 -0.01 0.02 0.14 -0.19 -0.01 -0.02 0.03 0.01 0.00 -0.00 -0.02 0.07 -0.01 0.23 0.00 0.00 0.00 -0.05 -0.02 0.02 -0.00 -0.01 -0.03 0.05 0.35 0.23 -0.00 -0.01 -0.01 0.07 0.04 0.05 -0.05 0.05 0.07 0.02 -0.02 -0.01 -0.10 0.20 -0.05 -0.14 0.07 0.22 0.01 -0.02 0.03 -0.13 -0.10 -0.29 0.02 0.35 -0.24 -0.02 -0.04 -0.03 0.00 -0.00 0.00 -0.02 0.03 0.01 -0.03 -0.01 -0.01 -0.02 -0.03 0.02 -0.16 0.02 0.09 -0.02 -0.14 0.40 0.01 -0.01 -0.02 -0.00 0.06 0.24 -0.00 0.00 0.00 -0.02 -0.00 -0.03 -0.13 0.17 0.01 0.01 -0.02 -0.01 0.01 -0.00 -0.02 0.06 -0.00 0.24 0.01 0.01 0.00 -0.13 -0.06 0.06 -0.00 -0.02 -0.04 0.06 0.42 0.27 -0.00 -0.00 -0.00 0.05 0.03 0.03 -0.03 0.04 0.04 -0.01 0.01 0.00 0.08 -0.14 0.04 0.09 -0.04 -0.15 -0.00 0.01 -0.03 0.12 0.09 0.27 -0.02 -0.32 0.22 -0.03 -0.09 -0.08 0.00 -0.00 -0.00 -0.03 0.04 0.01 -0.03 -0.01 -0.01 0.02 0.02 -0.07 0.15 -0.01 -0.09 -0.01 -0.07 0.20 0.00 -0.00 -0.00 -0.00 0.02 0.08 -0.00 -0.00 0.01 0.06 -0.01 -0.01 -0.04 0.05 0.00 -0.04 -0.00 -0.03 -0.01 -0.00 0.02 -0.06 0.03 -0.20 -0.04 -0.04 -0.00 0.58 0.25 -0.26 -0.00 -0.01 -0.02 0.02 0.21 0.14 -0.00 -0.00 -0.00 0.04 0.03 0.03 -0.02 0.02 0.04 -0.00 0.00 0.00 0.01 -0.02 0.01 0.02 -0.01 -0.03 0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.02 -0.01 0.14 0.40 0.35 -0.03 0.01 -0.00 0.19 -0.27 -0.04 0.26 0.08 0.07 -0.02 -0.03 0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.05 -0.00 0.00 0.00 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.00 -0.01 -0.00 0.01 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.07 0.03 -0.03 0.00 0.00 0.00 -0.01 -0.05 -0.03 -0.00 -0.00 -0.00 0.03 0.03 0.02 -0.03 0.03 0.05 0.03 -0.03 -0.02 -0.23 0.35 -0.12 -0.22 0.18 0.48 -0.01 0.02 -0.03 0.12 0.09 0.28 -0.00 -0.34 0.23 0.02 0.05 0.05 -0.02 0.01 -0.00 0.18 -0.28 -0.04 0.24 0.08 0.05 0.02 0.03 -0.03 -0.01 -0.00 0.00 -0.00 0.02 -0.05 0.01 -0.03 -0.04 0.02 0.16 0.58 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.30 0.41 0.03 -0.02 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.05 -0.03 -0.00 -0.00 -0.01 0.06 0.04 0.04 -0.04 0.04 0.07 0.00 -0.00 0.00 -0.01 0.03 -0.00 -0.04 -0.00 0.02 0.01 -0.01 0.02 -0.09 -0.07 -0.21 -0.01 0.27 -0.17 -0.01 -0.03 -0.03 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.45 0.01 0.26 0.01 0.06 -0.18 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.03 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.05 0.18 0.00 0.65 -0.02 -0.02 -0.00 0.25 0.11 -0.13 0.00 0.01 0.02 -0.01 -0.20 -0.14 0.00 0.01 0.01 -0.07 -0.04 -0.05 0.04 -0.05 -0.07 -0.00 0.01 -0.00 0.06 -0.05 0.02 0.01 -0.03 -0.06 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 0.06 0.17 0.15 0.01 -0.01 -0.00 -0.09 0.11 0.04 -0.10 -0.03 -0.03 0.05 0.05 -0.08 -0.04 -0.00 0.03 -0.01 0.04 -0.12 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.00 -0.00 0.01 -0.00 -0.04 -0.02 0.02 -0.03 -0.00 -0.07 0.04 -0.05 0.00 0.00 -0.00 0.02 0.00 0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.12 -0.08 -0.01 -0.03 -0.05 0.49 0.27 0.34 -0.31 0.30 0.52 -0.00 0.00 0.00 0.02 -0.02 0.01 0.02 -0.01 -0.03 -0.00 0.00 -0.00 0.01 0.01 0.03 -0.00 -0.03 0.02 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.33 -0.34 0.44 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.04 -0.02 0.04 0.06 -0.31 -0.01 0.01 0.00 0.43 -0.43 0.26 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 0.07 0.04 -0.04 0.05 0.07 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.07 0.01 0.06 -0.04 0.04 0.01 0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.10 0.44 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.01 0.01 0.79 0.02 -0.12 -0.00 0.00 0.00 0.01 -0.35 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.08 -0.02 0.02 -0.10 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.01 -0.01 -0.01 0.02 -0.02 -0.03 -0.04 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.14 0.05 -0.10 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.08 0.02 -0.05 0.96 -0.11 0.00 -0.00 -0.00 0.03 0.04 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.02 0.03 0.04 0.05 0.03 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.84 -0.26 0.34 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.07 0.00 -0.01 0.00 0.17 -0.03 -0.00 -0.00 -0.00 0.18 0.06 -0.18 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.01 0.05 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.02 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.23 0.08 -0.08 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.03 0.01 -0.03 -0.01 0.04 0.01 -0.15 0.03 -0.00 0.00 -0.00 0.68 0.26 -0.61 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.02 -0.02 -0.03 -0.04 -0.07 -0.00 -0.00 0.00 -0.03 -0.02 -0.01 0.52 0.35 0.17 0.02 -0.07 -0.01 0.01 -0.00 0.00 -0.02 0.00 -0.02 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.09 0.11 -0.03 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.03 -0.02 -0.01 0.02 -0.02 0.00 0.01 0.26 -0.01 -0.07 0.00 0.00 0.01 -0.00 -0.07 -0.09 -0.00 -0.00 0.00 0.00 0.03 -0.05 0.00 0.00 0.00 0.04 -0.02 -0.04 -0.09 -0.03 -0.03 -0.02 0.03 -0.02 0.01 0.00 -0.06 0.23 -0.42 0.28 0.01 0.01 0.02 0.00 0.03 -0.01 -0.14 -0.20 -0.28 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.11 0.08 0.04 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.03 0.01 0.04 0.01 0.00 -0.00 0.00 -0.03 0.04 -0.01 0.00 0.00 -0.00 0.00 -0.05 0.00 0.00 -0.00 0.01 -0.02 -0.01 0.02 0.02 -0.00 -0.01 -0.30 0.01 0.08 -0.00 -0.00 -0.00 0.00 0.05 0.05 0.00 0.01 -0.01 -0.02 -0.13 0.20 -0.05 -0.01 -0.02 -0.02 -0.00 -0.00 0.78 0.23 0.30 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.02 -0.00 -0.09 -0.13 -0.18 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.01 0.01 -0.04 -0.00 -0.05 0.00 0.01 0.00 -0.00 0.00 -0.00 0.05 -0.06 0.01 -0.00 0.00 0.00 0.00 -0.03 0.00 -0.00 0.00 -0.01 0.03 0.01 -0.03 -0.04 0.00 0.01 0.60 -0.02 -0.16 0.00 0.02 0.02 -0.02 -0.28 -0.33 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.02 -0.01 -0.01 -0.05 0.02 0.03 0.36 0.11 0.14 -0.00 0.01 -0.00 0.01 0.00 -0.01 0.04 -0.07 0.04 -0.01 -0.01 -0.02 -0.01 -0.04 0.01 0.18 0.25 0.36 -0.02 0.00 0.02 -0.03 -0.02 -0.01 0.52 0.35 0.17 0.01 -0.06 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.04 0.02 -0.04 0.01 -0.00 -0.00 -0.16 0.01 0.04 -0.00 -0.01 -0.01 0.01 0.12 0.14 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.21 -0.10 -0.20 -0.03 -0.01 -0.00 0.01 -0.01 0.01 -0.01 0.00 0.04 -0.13 0.23 -0.16 -0.01 -0.02 -0.03 -0.01 -0.05 0.01 0.22 0.30 0.42 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.07 -0.05 -0.02 0.00 0.00 0.00 -0.05 0.01 -0.02 -0.01 0.01 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.03 -0.04 0.01 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.21 -0.00 -0.05 -0.00 -0.03 -0.04 0.03 0.52 0.60 -0.00 -0.01 0.01 0.01 0.13 -0.20 -0.00 -0.01 -0.01 -0.14 0.06 0.13 0.15 0.04 0.05 -0.01 0.02 -0.01 0.01 0.00 -0.03 0.14 -0.27 0.18 -0.01 -0.01 -0.01 -0.00 -0.02 0.00 0.08 0.12 0.16 0.05 -0.00 -0.05 0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.04 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.05 0.06 -0.02 0.00 -0.00 -0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.02 -0.01 0.02 -0.03 0.00 0.01 0.48 -0.01 -0.12 -0.00 -0.01 -0.01 0.01 0.13 0.16 -0.00 -0.01 0.01 0.02 0.15 -0.22 -0.03 0.01 0.01 0.29 -0.13 -0.28 0.11 0.04 0.05 0.01 -0.03 0.02 0.00 -0.01 0.02 -0.21 0.40 -0.27 0.01 0.01 0.02 0.01 0.04 -0.01 -0.15 -0.22 -0.30 0.01 0.00 -0.01 0.01 0.01 0.00 -0.23 -0.16 -0.08 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.03 0.00 -0.00 0.01 -0.00 0.08 -0.09 0.03 0.00 -0.00 0.00 0.00 0.04 -0.00 -0.01 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.00 0.02 -0.00 -0.00 -0.00 0.00 0.03 0.04 0.00 0.01 -0.01 -0.02 -0.13 0.19 -0.03 0.02 0.03 0.55 -0.25 -0.53 -0.02 0.00 0.01 -0.01 0.02 -0.01 0.01 0.00 -0.04 0.17 -0.31 0.21 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.04 0.05 0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.03 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.09 0.01 0.00 -0.00 0.00 -0.03 0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.02 0.00 0.01 0.31 -0.01 -0.07 -0.00 -0.01 -0.01 0.01 0.17 0.19 0.00 0.03 -0.05 -0.06 -0.49 0.71 0.02 0.00 -0.00 -0.09 0.04 0.09 -0.15 -0.05 -0.06 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.06 0.11 -0.07 0.00 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.04 -0.05 0.02 0.00 -0.02 0.01 0.00 0.00 -0.13 -0.09 -0.04 -0.00 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.05 0.01 -0.59 0.73 -0.21 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.02 0.11 0.03 0.01 -0.03 0.00 -0.00 -0.00 -0.03 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.04 0.03 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.06 0.09 0.12 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.04 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.05 -0.01 0.04 -0.02 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.76 0.21 -0.61 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.04 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.19 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.08 0.02 0.25 0.01 -0.02 0.01 -0.01 -0.06 0.01 0.10 0.89 -0.30 0.02 0.01 0.06 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.03 -0.10 -0.02 0.00 -0.00 0.00 -0.13 0.00 -0.21 0.00 0.05 0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.09 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.06 -0.27 0.07 0.88 0.03 -0.05 0.01 0.00 0.02 -0.00 -0.02 -0.23 0.08 -0.01 -0.02 -0.03 -0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.05 0.14 0.03 -0.00 0.00 -0.00 0.02 -0.00 0.02 -0.00 -0.01 -0.00 -0.01 0.00 -0.06 0.07 -0.09 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.16 0.01 0.94 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.02 0.19 -0.06 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.05 -0.01 -0.00 0.00 -0.00 0.40 -0.01 0.62 -0.05 -0.60 -0.18 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.03 0.00 -0.04 0.05 -0.00 -0.03 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.04 0.01 -0.00 -0.01 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.06 0.02 0.20 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.02 -0.00 -0.01 -0.01 0.02 0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.05 -0.01 -0.00 0.00 -0.00 0.33 -0.01 0.52 0.06 0.73 0.22 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.03 0.04 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.05 -0.01 0.00 0.03 -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.03 0.01 0.10 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.00 -0.01 0.03 0.01 -0.02 0.01 -0.06 -0.01 0.07 0.02 0.01 -0.30 0.90 0.21 0.00 -0.00 0.00 0.03 -0.00 0.04 0.00 0.02 0.01 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.15 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 0.12 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 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 1 298.150 1.00000 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 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 1 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 1.00783 163.10291 1895.79699 3178.91963 3459.01929 0.99998 0.00285 0.00595 -0.00293 0.99989 0.01443 -0.00591 -0.01445 0.99988 asymmetric 1 0.04569 0.02725 0.02504 0.95197 0.56772 0.52175 609488.6 40.58 49.19 62.13 86.86 99.32 118.38 123.51 134.81 155.92 258.15 264.83 281.25 285.08 310.30 316.54 326.34 347.17 358.94 368.89 380.83 383.60 398.43 420.38 440.84 465.96 482.79 492.06 512.90 513.85 526.68 583.41 629.19 659.06 686.45 743.26 856.90 963.45 985.50 1035.23 1049.15 1077.14 1098.63 1124.95 1197.18 1254.14 1324.11 1391.78 1450.73 1951.99 2294.06 2299.10 2302.72 2315.44 2324.93 2331.73 2350.87 2376.66 2475.57 2537.48 3195.04 3833.65 4218.80 4795.47 4808.09 4819.32 4846.46 4883.96 4930.67 4976.88 5013.30 5077.60 5489.31 5499.53 5504.06 5506.50 5508.71 5511.24 5513.36 0.232142 0.254418 0.255362 0.182142 -688.541057 -688.518781 -688.517837 -688.591057 159.650 76.009 154.105 0.000 0.000 0.000 0.889 2.981 41.176 0.889 2.981 31.411 157.872 70.047 81.517 1 0.593 1.984 5.952 2 0.594 1.983 5.570 3 0.595 1.980 5.107 4 0.597 1.973 4.445 5 0.598 1.969 4.181 6 0.600 1.961 3.836 7 0.601 1.959 3.753 8 0.603 1.954 3.581 9 0.606 1.943 3.298 10 0.629 1.868 2.334 11 0.631 1.862 2.287 12 0.636 1.846 2.175 13 0.637 1.842 2.150 14 0.645 1.817 1.995 15 0.647 1.811 1.959 16 0.650 1.800 1.904 17 0.658 1.777 1.793 18 0.662 1.764 1.734 19 0.666 1.752 1.686 20 0.671 1.738 1.631 21 0.672 1.734 1.618 22 0.678 1.716 1.553 23 0.688 1.688 1.461 24 0.697 1.662 1.382 25 0.708 1.628 1.291 26 0.717 1.604 1.233 27 0.721 1.592 1.203 28 0.732 1.562 1.137 29 0.732 1.561 1.135 30 0.739 1.542 1.096 31 0.770 1.458 0.943 32 0.798 1.389 0.835 33 0.816 1.343 0.772 34 0.834 1.301 0.718 35 0.872 1.213 0.618 36 0.953 1.041 0.457 0.166188e-83 -83.779401 -192.909200 0.996301e+23 22.998391 52.955752 0.124192e-97 -97.905905 -225.436678 1 0.734095e+01 0.865752 1.993469 2 0.605399e+01 0.782041 1.800717 3 0.478989e+01 0.680325 1.566506 4 0.342035e+01 0.534071 1.229744 5 0.298819e+01 0.475408 1.094669 6 0.250218e+01 0.398318 0.917161 7 0.239688e+01 0.379647 0.874169 8 0.219283e+01 0.341005 0.785194 9 0.189064e+01 0.276608 0.636913 10 0.111966e+01 0.049085 0.113022 11 0.108962e+01 0.037277 0.085833 12 0.102177e+01 0.009354 0.021539 13 0.100706e+01 0.003054 0.007033 14 0.918814e+00 -0.036772 -0.084671 15 0.899073e+00 -0.046205 -0.106391 16 0.869545e+00 -0.060708 -0.139785 17 0.812137e+00 -0.090370 -0.208086 18 0.782513e+00 -0.106508 -0.245244 19 0.758896e+00 -0.119818 -0.275891 20 0.732105e+00 -0.135427 -0.311831 21 0.726108e+00 -0.138999 -0.320057 22 0.695405e+00 -0.157762 -0.363260 23 0.653724e+00 -0.184606 -0.425070 24 0.618422e+00 -0.208715 -0.480584 25 0.579104e+00 -0.237243 -0.546273 26 0.554913e+00 -0.255775 -0.588944 27 0.542255e+00 -0.265797 -0.612019 28 0.515362e+00 -0.287887 -0.662885 29 0.514185e+00 -0.288880 -0.665171 30 0.498680e+00 -0.302178 -0.695790 31 0.437784e+00 -0.358740 -0.826029 32 0.396150e+00 -0.402140 -0.925961 33 0.371908e+00 -0.429565 -0.989109 34 0.351409e+00 -0.454187 -1.045804 35 0.313435e+00 -0.503853 -1.160164 36 0.251857e+00 -0.598846 -1.378894 0.744537e+09 8.871886 20.428274 1 0.785796e+01 0.895310 2.061527 2 0.657460e+01 0.817869 1.883213 3 0.531591e+01 0.725578 1.670704 4 0.395671e+01 0.597334 1.375412 5 0.352973e+01 0.547742 1.261223 6 0.305164e+01 0.484534 1.115680 7 0.294848e+01 0.469598 1.081289 8 0.274911e+01 0.439193 1.011279 9 0.245563e+01 0.390164 0.898385 10 0.172623e+01 0.237098 0.545938 11 0.169887e+01 0.230159 0.529961 12 0.163755e+01 0.214194 0.493201 13 0.162435e+01 0.210680 0.485108 14 0.154605e+01 0.189223 0.435703 15 0.152875e+01 0.184337 0.424452 16 0.150305e+01 0.176973 0.407496 17 0.145371e+01 0.162478 0.374120 18 0.142862e+01 0.154915 0.356706 19 0.140880e+01 0.148850 0.342740 20 0.138655e+01 0.141937 0.326822 21 0.138161e+01 0.140385 0.323248 22 0.135650e+01 0.132419 0.304906 23 0.132302e+01 0.121565 0.279914 24 0.129526e+01 0.112359 0.258715 25 0.126509e+01 0.102121 0.235143 26 0.124695e+01 0.095848 0.220697 27 0.123759e+01 0.092577 0.213167 28 0.121805e+01 0.085666 0.197253 29 0.121721e+01 0.085365 0.196559 30 0.120617e+01 0.081410 0.187453 31 0.116457e+01 0.066166 0.152353 32 0.113791e+01 0.056110 0.129197 33 0.112315e+01 0.050438 0.116137 34 0.111114e+01 0.045768 0.105384 35 0.109012e+01 0.037474 0.086288 36 0.105985e+01 0.025244 0.058127 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.163440e+07 6.213358 14.306785 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2674 0.5486 6.6675 6.6954 -43.5834 -40.9905 -45.0461 2.1395 6.7671 4.9945 -0.3767 2.2161 -1.8395 2.1395 6.7671 4.9945 51.6627 33.1456 69.2429 -25.8979 3.9145 -1.8077 -1.4492 -8.5758 19.8713 11.0818 -1556.8961 -525.6302 -426.0260 -43.4754 138.2348 86.5527 1.0986 36.3835 22.5780 -279.6590 -227.2651 -223.1456 41.6700 -28.1194 -14.5945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7731987 9.516E-10 1.672E-5 0.232142 0.2544178 -688.5187809 -688.5178367 -688.5910568 -1.0955464,6.3786696,-5.2831232,-0.2924689,-1.7935979,2.400335 C01 [X(H19O9)] -0.2070553 -1.2035141 -2.3339956 -0.8892946 0.0808876 0.008423 0.022772 -1.1094625 0.0126285 0.0142414 0.0207415 -1.0874508 0.3219845 -0.0630178 0.0027496 -0.0906757 1.0746161 -0.1062643 0.0052671 -0.0981302 0.4317632 0.294918 -0.023833 -0.0045792 0.0397887 0.393657 0.005349 -0.0139733 0.0012597 0.4175367 1.3069383 -0.4993953 -0.1839107 -0.5113413 0.6687348 0.1291571 -0.1837714 0.125637 0.4020189 0.4030782 -0.0060048 -0.0426692 0.0149648 0.4010434 -0.021671 0.000868 -0.0585648 0.3087146 0.4012786 -0.0429704 0.0059136 -0.0570346 0.3252447 -0.0279472 -0.0184629 -0.0782871 0.371744 -0.971008 0.1140234 0.1250726 0.1095075 -1.0594815 0.1589355 0.1094152 0.1379275 -0.7560192 0.8421367 -0.0593198 -0.156011 -0.0653792 0.387262 -0.0239779 -0.1923693 -0.0283297 0.4353478 -1.4202682 0.0055591 0.1010976 0.0162881 -1.1109642 0.308611 0.0816672 0.295958 -1.108985 0.8940025 0.6160165 -0.3719164 0.6212447 1.060287 -0.3823888 -0.370814 -0.3787138 0.611285 0.3838804 -0.0577193 -0.0442654 -0.0256696 0.3786095 -0.0716836 -0.0007916 -0.0531769 0.349251 0.5249705 -0.1276968 0.3909039 -0.1296143 0.4829075 -0.2509858 0.4157935 -0.2492623 1.2055527 -1.0884583 -0.0116662 -0.0760782 -0.0214571 -1.0047982 0.0890676 -0.0932825 0.102333 -0.9638803 0.8560058 -0.2562425 0.2137496 -0.2576755 0.5309191 -0.1675727 0.1960531 -0.1521596 0.4142033 -1.2116683 0.0693978 0.0474519 0.071481 -0.9499775 -0.2569542 0.0527747 -0.240483 -0.8237607 0.5471449 0.2549553 0.1338898 0.2441903 0.7129034 0.2563727 0.1415089 0.2911148 0.5655821 -0.9468735 0.2109068 0.091889 0.2144722 -0.9125884 0.1236821 0.1167289 0.1536703 -0.9836754 0.4655097 0.0148923 -0.1670574 0.0233648 0.3865705 -0.1712943 -0.1606182 -0.1635797 0.879394 -1.2770173 -0.0696242 0.0130345 -0.0945861 -1.2425276 0.2065418 0.0106525 0.2047367 -0.9651137 0.7341078 0.027103 0.3125282 0.0059081 0.3471472 -0.0034761 0.2999525 0.0086554 0.6822971 0.6197459 -0.360748 -0.0282303 -0.3351221 0.8527891 -0.0078773 -0.0249806 -0.0263238 0.3908879 -1.0260311 0.1467581 0.1408647 0.1334113 -1.1167343 0.0402433 0.1269765 0.0268068 -0.9059434 0.3338847 -0.0335644 -0.0610357 -0.0245016 0.4032387 -0.03054 -0.0096306 -0.010877 0.3812205 0.7100693 -0.0535729 -0.3491636 -0.0447932 0.4036504 0.0064357 -0.3798319 0.009365 0.6727221 -1.0266802 0.0410152 -0.1763121 0.0161172 -1.0903934 0.0165025 -0.1985046 -0.0075984 -1.0059957 0.3893936 -0.0130698 0.0362723 0.0121889 0.4129381 -0.0393842 0.0451954 0.0116681 0.3369768 0.4021165 0.087414 0.0548086 0.071082 1.0444614 0.149882 0.0502235 0.1421023 0.3693775 0.4261338 0.0095162 -0.0174195 0.0410688 0.3299477 0.0586087 -0.0202872 0.01351 0.374949 98.2839131|-1.6684153|97.6891448|-0.5259008|-1.7859795|94.064745 -0.000013998 0.000011997 0.000029224 -0.000001082 -0.000018927 0.000017058 0.000008791 -0.000001874 0.000027313 -0.000004529 0.000013003 -0.000019644 -0.000004401 0.000013671 -0.000028528 0.000017403 -0.000006717 -0.000013688 0.000017926 0.000018483 0.000018707 -0.000022343 -0.000004518 0.000013342 0.000025682 -0.000008161 0.000016089 -0.000020904 -0.000007624 0.000008477 -0.000006285 -0.000009993 0.000027182 -0.000009683 0.000013038 -0.000027211 -0.000020611 -0.000022505 -0.000005322 -0.000004767 0.000006646 -0.000026625 0.000004595 -0.000017247 -0.000003333 -0.000004959 0.000004856 -0.000010795 0.000004910 0.000004675 -0.000007676 0.000020058 0.000017472 -0.000007404 0.000041866 0.000004566 0.000001287 -0.000000530 -0.000004603 -0.000009192 0.000011601 -0.000019642 0.000003394 -0.000002929 0.000015496 0.000013196 -0.000016271 -0.000001678 0.000002211 0.000001787 0.000011972 -0.000000801 -0.000006792 -0.000021602 0.000054973 -0.000015000 0.000007174 0.000003982 -0.000013708 -0.000003572 -0.000040532 0.000014175 0.000005615 -0.000035683 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.457,-.5009,-.1083;-2.7636,.4246,-.2588;-3.2469,-1.0543,-.0757;1.7887,1.0224,.7602;2.1558,-2.4757,-1.4362;.4984,-3.2931,1.8244;-2.8947,2.1525,-.617;-1.9598,2.2738,-.8817;.9127,1.5066,.9753;.266,.7914,1.3854;-2.9926,2.6566,.2005;.5134,1.7905,.0913;1.7457,-1.8624,-.8138;.9707,-1.4685,-1.2778;3.0552,.2271,.3589;2.6876,-.5738,-.0836;.992,-2.4655,1.7719;1.2643,-2.3821,.8326;-.6154,-.2549,1.9316;-1.3229,-.395,1.2634;-.0775,-1.0828,1.9188;-.4186,-.6065,-1.9258;-.7044,-.8943,-2.8022;-1.2025,-.7065,-1.3371;-.1953,2.0413,-1.3236;.2829,2.6098,-1.9407;-.2082,1.136,-1.7156;3.5039,-.0961,1.1512; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.457,-.5009,-.1083;-2.7636,.4246,-.2588;-3.2469,-1.0543,-.0757;1.7887,1.0224,.7602;2.1558,-2.4757,-1.4362;.4984,-3.2931,1.8244;-2.8947,2.1525,-.617;-1.9598,2.2738,-.8817;.9127,1.5066,.9753;.266,.7914,1.3854;-2.9926,2.6566,.2005;.5134,1.7905,.0913;1.7457,-1.8624,-.8138;.9707,-1.4685,-1.2778;3.0552,.2271,.3589;2.6876,-.5738,-.0836;.992,-2.4655,1.7719;1.2643,-2.3821,.8326;-.6154,-.2549,1.9316;-1.3229,-.395,1.2634;-.0775,-1.0828,1.9188;-.4186,-.6065,-1.9258;-.7044,-.8943,-2.8022;-1.2025,-.7065,-1.3371;-.1953,2.0413,-1.3236;.2829,2.6098,-1.9407;-.2082,1.136,-1.7156;3.5039,-.0961,1.1512; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF30 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 626.7721004188 28 28 28 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) -0.0270906613 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986519 0.000000 0.965070 1.566649 0.000000 4.593547 4.703135 5.510814 0.000000 5.190480 5.830863 5.749853 4.146716 0.000000 4.501816 5.366762 4.759192 4.628309 3.747896 0.000000 2.736916 1.769469 3.271202 5.010802 6.899180 6.865005 0.000000 2.922976 2.110294 3.658180 4.279406 6.308962 6.660024 0.979149 0.000000 4.069306 4.026086 4.996563 1.023734 4.818592 4.891809 4.177240 3.505539 0.000000 3.363892 3.466465 4.228713 1.662209 4.712398 4.114657 3.981448 3.505878 1.047802 0.000000 3.217417 2.290191 3.729841 5.083815 7.451525 7.086849 0.965380 1.544130 4.144264 3.937178 0.000000 3.756771 3.567497 4.718130 1.632098 4.819811 5.370917 3.499707 2.701339 1.010717 1.653460 3.613092 0.000000 4.473772 5.086569 5.111235 3.286539 0.965195 3.250080 6.139383 5.553720 3.904468 3.750870 6.625889 3.959965 0.000000 3.748770 4.309034 4.405128 3.320767 1.563302 3.629921 5.337586 4.769651 3.732481 3.563279 5.908470 3.564368 0.985507 0.000000 5.579695 5.854901 6.445790 1.548436 3.366919 4.590999 6.329404 5.556877 2.570481 3.025262 6.519539 2.996107 2.730554 3.146331 0.000000 5.145208 5.544720 5.953988 2.016911 2.393607 3.978437 6.235365 5.508593 2.932503 3.144242 6.540772 3.216780 1.755215 2.274788 0.986094 0.000000 4.392113 5.155718 4.834626 3.718030 3.412683 0.965085 6.491481 6.181871 4.051943 3.359190 6.677019 4.600732 2.760029 3.208670 3.674735 3.145878 0.000000 4.274635 5.029234 4.789502 3.445381 2.439460 1.549296 6.321490 5.916992 3.907119 3.372450 6.626418 4.303893 1.792352 2.318391 3.199936 2.476908 0.981523 0.000000 2.759193 3.142355 3.404867 2.963663 4.894178 3.237700 4.181640 4.014491 2.520399 1.473073 4.138217 2.973933 3.961820 3.780070 4.022331 3.882331 2.737862 3.043976 0.000000 1.782985 2.250474 2.435111 3.456064 4.870153 3.468549 3.535017 3.482742 2.949087 1.986717 3.637323 3.085797 3.985561 3.587632 4.513680 4.234475 3.147106 3.290549 0.983171 0.000000 3.179576 3.772192 3.744841 3.042555 4.264227 2.286048 4.983375 4.759455 2.928440 1.978727 5.043181 3.456108 3.376259 3.386166 3.736768 3.451775 1.754213 2.160641 0.987366 1.566381 0.000000 2.733068 3.056401 3.409278 3.839247 3.218826 4.703474 3.931458 3.429513 3.828042 3.658787 4.668479 3.268434 2.738256 1.758661 4.240502 3.611528 4.372478 3.686943 3.878347 3.321692 3.888958 0.000000 3.237824 3.528328 3.731499 4.751826 3.542238 5.348503 4.342303 3.911654 4.759092 4.617271 5.182757 4.130775 3.300629 2.336495 5.038325 4.358816 5.125323 4.393313 4.777583 4.142599 4.766157 0.965721 0.000000 1.768077 2.208942 2.427353 4.041657 3.797112 4.424832 3.399391 3.108483 3.836561 3.436893 4.108406 3.349530 3.209707 2.303682 4.677206 4.089252 4.192401 3.687909 3.351572 2.621910 3.465295 0.985421 1.558780 0.000000 3.613137 3.216153 4.522443 3.052344 5.093521 6.232780 2.792515 1.833772 2.607443 3.018868 3.244400 1.602233 4.389412 3.698763 4.085151 4.085112 5.594949 5.132873 4.005640 3.728232 4.504133 2.724618 3.326168 2.926587 0.000000 4.532253 4.109196 5.418870 3.475981 5.442850 7.004830 3.472557 2.502888 3.180772 3.790779 3.913596 2.203115 4.838469 4.188722 4.318743 4.400829 6.328160 5.794292 4.899842 4.676999 5.353653 3.291966 3.741085 3.683543 0.965817 0.000000 3.212394 3.026273 4.089039 3.182817 4.325587 5.713825 3.075278 2.249011 2.938551 3.155909 3.706282 2.052825 3.690740 2.892203 3.972394 3.738037 5.154990 4.586772 3.924558 3.530001 4.260156 1.767646 2.355581 2.127498 0.986696 1.569780 0.000000 6.105928 6.445233 6.927982 2.084642 3.764867 4.439292 7.008896 6.292943 3.051804 3.365504 7.119408 3.691268 3.173655 3.768421 0.966180 1.555383 3.508407 3.216032 4.195541 4.837332 3.793329 5.011380 5.828897 5.358575 4.937352 5.220810 4.849381 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7089,1.8207,.2993;-2.4994,1.2882,.0448;-2.0251,2.71,.5007;1.0556,-1.5629,-1.1182;2.7016,.0074,2.3488;2.6715,2.69,-.2684;-3.6441,.0006,-.3588;-3.0353,-.7419,-.1672;.1486,-1.3098,-1.5198;.1322,-.2646,-1.5922;-3.7881,-.0313,-1.3129;-.5525,-1.5676,-.8389;2.1992,.0208,1.5248;1.2471,.0514,1.7774;2.396,-1.8903,-.4155;2.4292,-1.2369,.3222;2.5965,1.7757,-.5681;2.5254,1.2371,.2493;.1461,1.2073,-1.649;-.5118,1.5144,-.9861;1.0249,1.4748,-1.287;-.4977,.055,1.9978;-.7928,.1437,2.913;-.9148,.7988,1.5039;-1.6181,-1.7911,.3365;-1.7086,-2.6973,.658;-1.2325,-1.2604,1.0735;3.1342,-1.6646,-.9966; 0.9519697 0.5677216 0.5217494 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= 312 RedAO= T EigKep= 1.83D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.773198729221 -688.773198729 1 6.863629385385e+02 -2.866899648039e+03 8.650069764519e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT144.200S Tue Aug 1 13:02:29 2023 -19.17404 -19.14469 -19.13887 -19.13804 -19.13607 -19.13602 -19.12961 -19.12779 -19.12761 -1.07934 -1.03905 -1.03276 -1.02879 -1.02253 -1.02105 -1.01387 -1.00842 -1.00527 -0.57469 -0.56879 -0.56047 -0.55129 -0.54737 -0.54271 -0.53980 -0.53851 -0.53360 -0.53097 -0.44390 -0.44140 -0.43518 -0.41551 -0.41138 -0.40715 -0.39883 -0.39094 -0.38146 -0.34424 -0.34036 -0.33910 -0.33407 -0.33310 -0.33228 -0.32873 -0.32589 -0.00008 0.03028 0.04430 0.04912 0.06658 0.06974 0.08722 0.09008 0.10917 0.11538 0.12468 0.12619 0.13563 0.14026 0.14339 0.14974 0.15496 0.16021 0.16670 0.16911 0.17480 0.18638 0.19287 0.20345 0.20620 0.21238 0.21738 0.22006 0.22405 0.23004 0.24160 0.24702 0.25126 0.26146 0.26467 0.26911 0.27135 0.27688 0.28458 0.28780 0.29213 0.29811 0.30237 0.30906 0.32424 0.34374 0.35366 0.37001 0.40038 0.42010 0.42581 0.44032 0.45786 0.46714 0.47049 0.49701 0.50458 0.51667 0.53113 0.54414 0.55171 0.56206 0.56787 0.57665 0.58076 0.58696 0.60642 0.60814 0.62793 0.63557 0.64175 0.66433 0.68268 0.70172 0.90170 0.91986 0.92241 0.94475 0.96263 0.97069 0.99590 1.00319 1.00632 1.01733 1.03785 1.04382 1.04965 1.05587 1.06381 1.06580 1.07235 1.07460 1.08292 1.09105 1.09540 1.09851 1.10703 1.12267 1.12830 1.14494 1.17191 1.19002 1.20942 1.24365 1.25131 1.25998 1.27579 1.29181 1.29498 1.31205 1.31678 1.33480 1.33628 1.35587 1.37669 1.38237 1.39317 1.39786 1.41502 1.42773 1.44886 1.47500 1.48045 1.49067 1.52627 1.53967 1.55055 1.56995 1.57861 1.59343 1.59381 1.60863 1.62336 1.63062 1.64561 1.65748 1.67728 1.70826 1.71643 1.73714 1.75419 1.76571 1.77850 1.82760 1.83911 1.85162 1.87489 2.01157 2.01634 2.02140 2.03040 2.03903 2.05159 2.06349 2.20496 2.22226 2.23236 2.27481 2.28698 2.31272 2.32763 2.34443 2.35976 2.39008 2.42682 2.43253 2.44680 2.56539 2.56875 2.58777 2.59743 2.60230 2.61850 2.63580 2.68450 2.69367 2.70663 2.71878 2.72181 2.75179 2.77896 2.80594 2.83337 2.83851 2.87002 2.91908 3.06555 3.07570 3.08498 3.09432 3.10705 3.11232 3.12465 3.12913 3.13854 3.14948 3.15733 3.16832 3.17988 3.18200 3.18694 3.19927 3.27650 3.28875 3.29185 3.29984 3.30131 3.31606 3.31909 3.32038 3.33627 3.35287 3.50316 3.65664 3.69184 3.69375 3.70327 3.71699 3.72034 3.73225 3.74233 3.85880 3.87830 3.90005 3.90201 3.91368 3.92483 3.93218 3.93686 3.94290 3.94606 4.97095 4.98643 5.00216 5.01043 5.01333 5.03101 5.03557 5.06453 5.17857 5.36072 5.37233 5.38706 5.41597 5.44967 5.46450 5.47495 5.48705 5.62833 5.63343 5.64848 5.65274 5.66407 5.67397 5.68939 5.71628 5.73016 5.76789 49.86556 49.87406 49.87974 49.90265 49.90487 49.92703 49.93497 49.93993 49.97281 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 28 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 H -0.750407 0.409064 0.358265 0.513320 0.355270 0.328761 -0.695701 0.382459 -0.662470 0.470244 0.315573 0.485008 -0.724379 0.383981 -0.705031 0.408906 -0.740585 0.407702 -0.769268 0.404016 0.431660 -0.689578 0.348383 0.391572 -0.711872 0.355450 0.382283 0.317371 1.00000 -0.2674 0.5486 6.6675 6.6954 -43.5834 -40.9905 -45.0461 2.1395 6.7671 4.9945 -0.3767 2.2161 -1.8395 2.1395 6.7671 4.9945 51.6627 33.1455 69.2429 -25.8979 3.9145 -1.8077 -1.4492 -8.5758 19.8713 11.0818 -1556.8960 -525.6301 -426.0260 -43.4753 138.2348 86.5527 1.0986 36.3835 22.5780 -279.6590 -227.2651 -223.1456 41.6700 -28.1194 -14.5945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF30 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7731987 RMSD=1.164e-09 Dipole=-0.2070553,-1.2035145,-2.3339959 Quadrupole=-1.0955467,6.3786703,-5.2831236,-0.292469,-1.7935981,2.4003345 PG=C01 [X(H19O9)] 0 -2.4570025603 -0.5008566596 -0.1083029343 0 -2.7636336259 0.424646285 -0.2587729807 0 -3.2469365711 -1.0543001823 -0.0756734401 0 1.7887133555 1.0223803846 0.7602111614 0 2.1557987438 -2.4756832586 -1.4361610629 0 0.4983517938 -3.2931360799 1.8244158249 0 -2.8946887618 2.1525142793 -0.6169886045 0 -1.9598259698 2.2737581111 -0.8816840009 0 0.9127479697 1.5065663017 0.9753401109 0 0.2659745994 0.7914294153 1.3854051664 0 -2.9926262259 2.6565996396 0.2004865701 0 0.513412752 1.7904558215 0.0913220385 0 1.7457457504 -1.8624158018 -0.8137783093 0 0.9706858143 -1.4685306824 -1.2778479306 0 3.0552407909 0.2270725094 0.3589049101 0 2.6876286514 -0.5738352839 -0.0835754885 0 0.9919844193 -2.4655122902 1.7719285373 0 1.2643029161 -2.3820868594 0.8326360225 0 -0.6153900048 -0.2549133654 1.9315795808 0 -1.3229043122 -0.3950063439 1.2634304142 0 -0.0775386892 -1.0828291936 1.918803901 0 -0.4185514061 -0.6065020492 -1.9257785629 0 -0.7043794532 -0.8942929604 -2.8021894417 0 -1.2024870463 -0.706455586 -1.3371293987 0 -0.1953301645 2.0413364873 -1.323560413 0 0.2829256728 2.6098229402 -1.9407286108 0 -0.2082390269 1.1359568745 -1.7155925692 0 3.5038810984 -0.096118531 1.1512262221 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.457,-.5009,-.1083;-2.7636,.4246,-.2588;-3.2469,-1.0543,-.0757;1.7887,1.0224,.7602;2.1558,-2.4757,-1.4362;.4984,-3.2931,1.8244;-2.8947,2.1525,-.617;-1.9598,2.2738,-.8817;.9127,1.5066,.9753;.266,.7914,1.3854;-2.9926,2.6566,.2005;.5134,1.7905,.0913;1.7457,-1.8624,-.8138;.9707,-1.4685,-1.2778;3.0552,.2271,.3589;2.6876,-.5738,-.0836;.992,-2.4655,1.7719;1.2643,-2.3821,.8326;-.6154,-.2549,1.9316;-1.3229,-.395,1.2634;-.0775,-1.0828,1.9188;-.4186,-.6065,-1.9258;-.7044,-.8943,-2.8022;-1.2025,-.7065,-1.3371;-.1953,2.0413,-1.3236;.2829,2.6098,-1.9407;-.2082,1.136,-1.7156;3.5039,-.0961,1.1512; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF30 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 626.7721004188 28 28 28 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) -0.0270906613 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986519 0.000000 0.965070 1.566649 0.000000 4.593547 4.703135 5.510814 0.000000 5.190480 5.830863 5.749853 4.146716 0.000000 4.501816 5.366762 4.759192 4.628309 3.747896 0.000000 2.736916 1.769469 3.271202 5.010802 6.899180 6.865005 0.000000 2.922976 2.110294 3.658180 4.279406 6.308962 6.660024 0.979149 0.000000 4.069306 4.026086 4.996563 1.023734 4.818592 4.891809 4.177240 3.505539 0.000000 3.363892 3.466465 4.228713 1.662209 4.712398 4.114657 3.981448 3.505878 1.047802 0.000000 3.217417 2.290191 3.729841 5.083815 7.451525 7.086849 0.965380 1.544130 4.144264 3.937178 0.000000 3.756771 3.567497 4.718130 1.632098 4.819811 5.370917 3.499707 2.701339 1.010717 1.653460 3.613092 0.000000 4.473772 5.086569 5.111235 3.286539 0.965195 3.250080 6.139383 5.553720 3.904468 3.750870 6.625889 3.959965 0.000000 3.748770 4.309034 4.405128 3.320767 1.563302 3.629921 5.337586 4.769651 3.732481 3.563279 5.908470 3.564368 0.985507 0.000000 5.579695 5.854901 6.445790 1.548436 3.366919 4.590999 6.329404 5.556877 2.570481 3.025262 6.519539 2.996107 2.730554 3.146331 0.000000 5.145208 5.544720 5.953988 2.016911 2.393607 3.978437 6.235365 5.508593 2.932503 3.144242 6.540772 3.216780 1.755215 2.274788 0.986094 0.000000 4.392113 5.155718 4.834626 3.718030 3.412683 0.965085 6.491481 6.181871 4.051943 3.359190 6.677019 4.600732 2.760029 3.208670 3.674735 3.145878 0.000000 4.274635 5.029234 4.789502 3.445381 2.439460 1.549296 6.321490 5.916992 3.907119 3.372450 6.626418 4.303893 1.792352 2.318391 3.199936 2.476908 0.981523 0.000000 2.759193 3.142355 3.404867 2.963663 4.894178 3.237700 4.181640 4.014491 2.520399 1.473073 4.138217 2.973933 3.961820 3.780070 4.022331 3.882331 2.737862 3.043976 0.000000 1.782985 2.250474 2.435111 3.456064 4.870153 3.468549 3.535017 3.482742 2.949087 1.986717 3.637323 3.085797 3.985561 3.587632 4.513680 4.234475 3.147106 3.290549 0.983171 0.000000 3.179576 3.772192 3.744841 3.042555 4.264227 2.286048 4.983375 4.759455 2.928440 1.978727 5.043181 3.456108 3.376259 3.386166 3.736768 3.451775 1.754213 2.160641 0.987366 1.566381 0.000000 2.733068 3.056401 3.409278 3.839247 3.218826 4.703474 3.931458 3.429513 3.828042 3.658787 4.668479 3.268434 2.738256 1.758661 4.240502 3.611528 4.372478 3.686943 3.878347 3.321692 3.888958 0.000000 3.237824 3.528328 3.731499 4.751826 3.542238 5.348503 4.342303 3.911654 4.759092 4.617271 5.182757 4.130775 3.300629 2.336495 5.038325 4.358816 5.125323 4.393313 4.777583 4.142599 4.766157 0.965721 0.000000 1.768077 2.208942 2.427353 4.041657 3.797112 4.424832 3.399391 3.108483 3.836561 3.436893 4.108406 3.349530 3.209707 2.303682 4.677206 4.089252 4.192401 3.687909 3.351572 2.621910 3.465295 0.985421 1.558780 0.000000 3.613137 3.216153 4.522443 3.052344 5.093521 6.232780 2.792515 1.833772 2.607443 3.018868 3.244400 1.602233 4.389412 3.698763 4.085151 4.085112 5.594949 5.132873 4.005640 3.728232 4.504133 2.724618 3.326168 2.926587 0.000000 4.532253 4.109196 5.418870 3.475981 5.442850 7.004830 3.472557 2.502888 3.180772 3.790779 3.913596 2.203115 4.838469 4.188722 4.318743 4.400829 6.328160 5.794292 4.899842 4.676999 5.353653 3.291966 3.741085 3.683543 0.965817 0.000000 3.212394 3.026273 4.089039 3.182817 4.325587 5.713825 3.075278 2.249011 2.938551 3.155909 3.706282 2.052825 3.690740 2.892203 3.972394 3.738037 5.154990 4.586772 3.924558 3.530001 4.260156 1.767646 2.355581 2.127498 0.986696 1.569780 0.000000 6.105928 6.445233 6.927982 2.084642 3.764867 4.439292 7.008896 6.292943 3.051804 3.365504 7.119408 3.691268 3.173655 3.768421 0.966180 1.555383 3.508407 3.216032 4.195541 4.837332 3.793329 5.011380 5.828897 5.358575 4.937352 5.220810 4.849381 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7089,1.8207,.2993;-2.4994,1.2882,.0448;-2.0251,2.71,.5007;1.0556,-1.5629,-1.1182;2.7016,.0074,2.3488;2.6715,2.69,-.2684;-3.6441,.0006,-.3588;-3.0353,-.7419,-.1672;.1486,-1.3098,-1.5198;.1322,-.2646,-1.5922;-3.7881,-.0313,-1.3129;-.5525,-1.5676,-.8389;2.1992,.0208,1.5248;1.2471,.0514,1.7774;2.396,-1.8903,-.4155;2.4292,-1.2369,.3222;2.5965,1.7757,-.5681;2.5254,1.2371,.2493;.1461,1.2073,-1.649;-.5118,1.5144,-.9861;1.0249,1.4748,-1.287;-.4977,.055,1.9978;-.7928,.1437,2.913;-.9148,.7988,1.5039;-1.6181,-1.7911,.3365;-1.7086,-2.6973,.658;-1.2325,-1.2604,1.0735;3.1342,-1.6646,-.9966; 0.9519697 0.5677216 0.5217494 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= 312 RedAO= T EigKep= 1.83D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.773198729221 -688.773198729 1 6.863629385385e+02 -2.866899648039e+03 8.650069764519e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1878.300S Tue Aug 1 13:06:56 2023 -19.17404 -19.14469 -19.13887 -19.13804 -19.13607 -19.13602 -19.12961 -19.12779 -19.12761 -1.07934 -1.03905 -1.03276 -1.02879 -1.02253 -1.02105 -1.01387 -1.00842 -1.00527 -0.57469 -0.56879 -0.56047 -0.55129 -0.54737 -0.54271 -0.53980 -0.53851 -0.53360 -0.53097 -0.44390 -0.44140 -0.43518 -0.41551 -0.41138 -0.40715 -0.39883 -0.39094 -0.38146 -0.34424 -0.34036 -0.33910 -0.33407 -0.33310 -0.33228 -0.32873 -0.32589 -0.00008 0.03028 0.04430 0.04912 0.06658 0.06974 0.08722 0.09008 0.10917 0.11538 0.12468 0.12619 0.13563 0.14026 0.14339 0.14974 0.15496 0.16021 0.16670 0.16911 0.17480 0.18638 0.19287 0.20345 0.20620 0.21238 0.21738 0.22006 0.22405 0.23004 0.24160 0.24702 0.25126 0.26146 0.26467 0.26911 0.27135 0.27688 0.28458 0.28780 0.29213 0.29811 0.30237 0.30906 0.32424 0.34374 0.35366 0.37001 0.40038 0.42010 0.42581 0.44032 0.45786 0.46714 0.47049 0.49701 0.50458 0.51667 0.53113 0.54414 0.55171 0.56206 0.56787 0.57665 0.58076 0.58696 0.60642 0.60814 0.62793 0.63557 0.64175 0.66433 0.68268 0.70172 0.90170 0.91986 0.92241 0.94475 0.96263 0.97069 0.99590 1.00319 1.00632 1.01733 1.03785 1.04382 1.04965 1.05587 1.06381 1.06580 1.07235 1.07460 1.08292 1.09105 1.09540 1.09851 1.10703 1.12267 1.12830 1.14494 1.17191 1.19002 1.20942 1.24365 1.25131 1.25998 1.27579 1.29181 1.29498 1.31205 1.31678 1.33480 1.33628 1.35587 1.37669 1.38237 1.39317 1.39786 1.41502 1.42773 1.44886 1.47500 1.48045 1.49067 1.52627 1.53967 1.55055 1.56995 1.57861 1.59343 1.59381 1.60863 1.62336 1.63062 1.64561 1.65748 1.67728 1.70826 1.71643 1.73714 1.75419 1.76571 1.77850 1.82760 1.83911 1.85162 1.87489 2.01157 2.01634 2.02140 2.03040 2.03903 2.05159 2.06349 2.20496 2.22226 2.23236 2.27481 2.28698 2.31272 2.32763 2.34443 2.35976 2.39008 2.42682 2.43253 2.44680 2.56539 2.56875 2.58777 2.59743 2.60230 2.61850 2.63580 2.68450 2.69367 2.70663 2.71878 2.72181 2.75179 2.77896 2.80594 2.83337 2.83851 2.87002 2.91908 3.06555 3.07570 3.08498 3.09432 3.10705 3.11232 3.12465 3.12913 3.13854 3.14948 3.15733 3.16832 3.17988 3.18200 3.18694 3.19927 3.27650 3.28875 3.29185 3.29984 3.30131 3.31606 3.31909 3.32038 3.33627 3.35287 3.50316 3.65664 3.69184 3.69375 3.70327 3.71699 3.72034 3.73225 3.74233 3.85880 3.87830 3.90005 3.90201 3.91368 3.92483 3.93218 3.93686 3.94290 3.94606 4.97095 4.98643 5.00216 5.01043 5.01333 5.03101 5.03557 5.06453 5.17857 5.36072 5.37233 5.38706 5.41597 5.44967 5.46450 5.47495 5.48705 5.62833 5.63343 5.64848 5.65274 5.66407 5.67397 5.68939 5.71628 5.73016 5.76789 49.86556 49.87406 49.87974 49.90265 49.90487 49.92703 49.93497 49.93993 49.97281 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 28 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 H -0.750407 0.409064 0.358265 0.513320 0.355270 0.328761 -0.695701 0.382459 -0.662470 0.470244 0.315573 0.485008 -0.724379 0.383981 -0.705031 0.408906 -0.740585 0.407702 -0.769268 0.404016 0.431660 -0.689578 0.348383 0.391572 -0.711872 0.355450 0.382283 0.317371 1.00000 -0.2674 0.5486 6.6675 6.6954 -43.5834 -40.9905 -45.0461 2.1395 6.7671 4.9945 -0.3767 2.2161 -1.8395 2.1395 6.7671 4.9945 51.6627 33.1455 69.2429 -25.8979 3.9145 -1.8077 -1.4492 -8.5758 19.8713 11.0818 -1556.8960 -525.6301 -426.0260 -43.4753 138.2348 86.5527 1.0986 36.3835 22.5780 -279.6590 -227.2651 -223.1456 41.6700 -28.1194 -14.5945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF30 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7731987 RMSD=1.163e-09 Dipole=-0.2070553,-1.2035145,-2.3339959 Quadrupole=-1.0955467,6.3786703,-5.2831236,-0.292469,-1.7935981,2.4003345 PG=C01 [X(H19O9)] 0 -2.4570025603 -0.5008566596 -0.1083029343 0 -2.7636336259 0.424646285 -0.2587729807 0 -3.2469365711 -1.0543001823 -0.0756734401 0 1.7887133555 1.0223803846 0.7602111614 0 2.1557987438 -2.4756832586 -1.4361610629 0 0.4983517938 -3.2931360799 1.8244158249 0 -2.8946887618 2.1525142793 -0.6169886045 0 -1.9598259698 2.2737581111 -0.8816840009 0 0.9127479697 1.5065663017 0.9753401109 0 0.2659745994 0.7914294153 1.3854051664 0 -2.9926262259 2.6565996396 0.2004865701 0 0.513412752 1.7904558215 0.0913220385 0 1.7457457504 -1.8624158018 -0.8137783093 0 0.9706858143 -1.4685306824 -1.2778479306 0 3.0552407909 0.2270725094 0.3589049101 0 2.6876286514 -0.5738352839 -0.0835754885 0 0.9919844193 -2.4655122902 1.7719285373 0 1.2643029161 -2.3820868594 0.8326360225 0 -0.6153900048 -0.2549133654 1.9315795808 0 -1.3229043122 -0.3950063439 1.2634304142 0 -0.0775386892 -1.0828291936 1.918803901 0 -0.4185514061 -0.6065020492 -1.9257785629 0 -0.7043794532 -0.8942929604 -2.8021894417 0 -1.2024870463 -0.706455586 -1.3371293987 0 -0.1953301645 2.0413364873 -1.323560413 0 0.2829256728 2.6098229402 -1.9407286108 0 -0.2082390269 1.1359568745 -1.7155925692 0 3.5038810984 -0.096118531 1.1512262221 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.457,-.5009,-.1083;-2.7636,.4246,-.2588;-3.2469,-1.0543,-.0757;1.7887,1.0224,.7602;2.1558,-2.4757,-1.4362;.4984,-3.2931,1.8244;-2.8947,2.1525,-.617;-1.9598,2.2738,-.8817;.9127,1.5066,.9753;.266,.7914,1.3854;-2.9926,2.6566,.2005;.5134,1.7905,.0913;1.7457,-1.8624,-.8138;.9707,-1.4685,-1.2778;3.0552,.2271,.3589;2.6876,-.5738,-.0836;.992,-2.4655,1.7719;1.2643,-2.3821,.8326;-.6154,-.2549,1.9316;-1.3229,-.395,1.2634;-.0775,-1.0828,1.9188;-.4186,-.6065,-1.9258;-.7044,-.8943,-2.8022;-1.2025,-.7065,-1.3371;-.1953,2.0413,-1.3236;.2829,2.6098,-1.9407;-.2082,1.136,-1.7156;3.5039,-.0961,1.1512; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF30 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 626.7721004188 28 28 28 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) -0.0270906613 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986519 0.000000 0.965070 1.566649 0.000000 4.593547 4.703135 5.510814 0.000000 5.190480 5.830863 5.749853 4.146716 0.000000 4.501816 5.366762 4.759192 4.628309 3.747896 0.000000 2.736916 1.769469 3.271202 5.010802 6.899180 6.865005 0.000000 2.922976 2.110294 3.658180 4.279406 6.308962 6.660024 0.979149 0.000000 4.069306 4.026086 4.996563 1.023734 4.818592 4.891809 4.177240 3.505539 0.000000 3.363892 3.466465 4.228713 1.662209 4.712398 4.114657 3.981448 3.505878 1.047802 0.000000 3.217417 2.290191 3.729841 5.083815 7.451525 7.086849 0.965380 1.544130 4.144264 3.937178 0.000000 3.756771 3.567497 4.718130 1.632098 4.819811 5.370917 3.499707 2.701339 1.010717 1.653460 3.613092 0.000000 4.473772 5.086569 5.111235 3.286539 0.965195 3.250080 6.139383 5.553720 3.904468 3.750870 6.625889 3.959965 0.000000 3.748770 4.309034 4.405128 3.320767 1.563302 3.629921 5.337586 4.769651 3.732481 3.563279 5.908470 3.564368 0.985507 0.000000 5.579695 5.854901 6.445790 1.548436 3.366919 4.590999 6.329404 5.556877 2.570481 3.025262 6.519539 2.996107 2.730554 3.146331 0.000000 5.145208 5.544720 5.953988 2.016911 2.393607 3.978437 6.235365 5.508593 2.932503 3.144242 6.540772 3.216780 1.755215 2.274788 0.986094 0.000000 4.392113 5.155718 4.834626 3.718030 3.412683 0.965085 6.491481 6.181871 4.051943 3.359190 6.677019 4.600732 2.760029 3.208670 3.674735 3.145878 0.000000 4.274635 5.029234 4.789502 3.445381 2.439460 1.549296 6.321490 5.916992 3.907119 3.372450 6.626418 4.303893 1.792352 2.318391 3.199936 2.476908 0.981523 0.000000 2.759193 3.142355 3.404867 2.963663 4.894178 3.237700 4.181640 4.014491 2.520399 1.473073 4.138217 2.973933 3.961820 3.780070 4.022331 3.882331 2.737862 3.043976 0.000000 1.782985 2.250474 2.435111 3.456064 4.870153 3.468549 3.535017 3.482742 2.949087 1.986717 3.637323 3.085797 3.985561 3.587632 4.513680 4.234475 3.147106 3.290549 0.983171 0.000000 3.179576 3.772192 3.744841 3.042555 4.264227 2.286048 4.983375 4.759455 2.928440 1.978727 5.043181 3.456108 3.376259 3.386166 3.736768 3.451775 1.754213 2.160641 0.987366 1.566381 0.000000 2.733068 3.056401 3.409278 3.839247 3.218826 4.703474 3.931458 3.429513 3.828042 3.658787 4.668479 3.268434 2.738256 1.758661 4.240502 3.611528 4.372478 3.686943 3.878347 3.321692 3.888958 0.000000 3.237824 3.528328 3.731499 4.751826 3.542238 5.348503 4.342303 3.911654 4.759092 4.617271 5.182757 4.130775 3.300629 2.336495 5.038325 4.358816 5.125323 4.393313 4.777583 4.142599 4.766157 0.965721 0.000000 1.768077 2.208942 2.427353 4.041657 3.797112 4.424832 3.399391 3.108483 3.836561 3.436893 4.108406 3.349530 3.209707 2.303682 4.677206 4.089252 4.192401 3.687909 3.351572 2.621910 3.465295 0.985421 1.558780 0.000000 3.613137 3.216153 4.522443 3.052344 5.093521 6.232780 2.792515 1.833772 2.607443 3.018868 3.244400 1.602233 4.389412 3.698763 4.085151 4.085112 5.594949 5.132873 4.005640 3.728232 4.504133 2.724618 3.326168 2.926587 0.000000 4.532253 4.109196 5.418870 3.475981 5.442850 7.004830 3.472557 2.502888 3.180772 3.790779 3.913596 2.203115 4.838469 4.188722 4.318743 4.400829 6.328160 5.794292 4.899842 4.676999 5.353653 3.291966 3.741085 3.683543 0.965817 0.000000 3.212394 3.026273 4.089039 3.182817 4.325587 5.713825 3.075278 2.249011 2.938551 3.155909 3.706282 2.052825 3.690740 2.892203 3.972394 3.738037 5.154990 4.586772 3.924558 3.530001 4.260156 1.767646 2.355581 2.127498 0.986696 1.569780 0.000000 6.105928 6.445233 6.927982 2.084642 3.764867 4.439292 7.008896 6.292943 3.051804 3.365504 7.119408 3.691268 3.173655 3.768421 0.966180 1.555383 3.508407 3.216032 4.195541 4.837332 3.793329 5.011380 5.828897 5.358575 4.937352 5.220810 4.849381 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7089,1.8207,.2993;-2.4994,1.2882,.0448;-2.0251,2.71,.5007;1.0556,-1.5629,-1.1182;2.7016,.0074,2.3488;2.6715,2.69,-.2684;-3.6441,.0006,-.3588;-3.0353,-.7419,-.1672;.1486,-1.3098,-1.5198;.1322,-.2646,-1.5922;-3.7881,-.0313,-1.3129;-.5525,-1.5676,-.8389;2.1992,.0208,1.5248;1.2471,.0514,1.7774;2.396,-1.8903,-.4155;2.4292,-1.2369,.3222;2.5965,1.7757,-.5681;2.5254,1.2371,.2493;.1461,1.2073,-1.649;-.5118,1.5144,-.9861;1.0249,1.4748,-1.287;-.4977,.055,1.9978;-.7928,.1437,2.913;-.9148,.7988,1.5039;-1.6181,-1.7911,.3365;-1.7086,-2.6973,.658;-1.2325,-1.2604,1.0735;3.1342,-1.6646,-.9966; 0.9519697 0.5677216 0.5217494 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= 522 RedAO= T EigKep= 9.47D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.780671771792 -688.797393819120 -0.016722047328 -688.797455410130 -0.000061591010 -688.797467131647 -0.000011721517 -688.797473063017 -0.000005931370 -688.797473111284 -0.000000048267 -688.797473137127 -0.000000025843 -688.797473137226 -0.000000000099 -688.797473137287 -0.000000000060 -688.797473137 9 6.863042843668e+02 -2.867033887894e+03 8.651755960708e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT2326.800S Tue Aug 1 13:11:47 2023 -19.17364 -19.14443 -19.13867 -19.13788 -19.13584 -19.13577 -19.12952 -19.12760 -19.12748 -1.07843 -1.03827 -1.03195 -1.02795 -1.02158 -1.02015 -1.01293 -1.00751 -1.00427 -0.57373 -0.56786 -0.55955 -0.55035 -0.54641 -0.54177 -0.53888 -0.53753 -0.53261 -0.52999 -0.44388 -0.44138 -0.43517 -0.41566 -0.41170 -0.40730 -0.39897 -0.39103 -0.38160 -0.34448 -0.34059 -0.33940 -0.33430 -0.33333 -0.33240 -0.32904 -0.32620 -0.00135 0.02893 0.04256 0.04731 0.06470 0.06798 0.08562 0.08865 0.10813 0.11450 0.12381 0.12510 0.13437 0.13896 0.14165 0.14779 0.15243 0.15852 0.16543 0.16750 0.17276 0.18371 0.18987 0.20086 0.20332 0.20942 0.21221 0.21635 0.21948 0.22576 0.23822 0.24380 0.24677 0.25675 0.26241 0.26631 0.26780 0.27406 0.28028 0.28543 0.28733 0.29463 0.29965 0.30684 0.31536 0.32824 0.34170 0.36339 0.38640 0.39737 0.41429 0.41704 0.44755 0.45352 0.45663 0.47521 0.48314 0.49065 0.49650 0.51107 0.51566 0.51659 0.52545 0.53679 0.53865 0.54507 0.54814 0.55781 0.56850 0.57386 0.58860 0.59114 0.59873 0.61143 0.61589 0.63200 0.64921 0.65939 0.66779 0.67310 0.69352 0.70568 0.71077 0.71718 0.72387 0.72751 0.75841 0.77296 0.77862 0.79367 0.80126 0.81820 0.82531 0.83773 0.83949 0.84836 0.85155 0.86699 0.87342 0.88122 0.88722 0.89622 0.90858 0.91698 0.91968 0.92387 0.93183 0.93626 0.94294 0.94893 0.95449 0.96355 0.96556 0.97206 0.98571 0.98728 0.99551 1.00217 1.01333 1.02386 1.02974 1.03434 1.05038 1.05730 1.06449 1.06560 1.07163 1.08571 1.10234 1.10361 1.11145 1.11885 1.12342 1.13498 1.14033 1.14615 1.15489 1.16103 1.17101 1.18119 1.19748 1.20128 1.22190 1.22971 1.24170 1.25231 1.26106 1.28355 1.28696 1.29538 1.30826 1.31987 1.32903 1.33245 1.34520 1.34767 1.35400 1.37066 1.37963 1.39504 1.41123 1.41361 1.43568 1.45164 1.45998 1.48022 1.49822 1.50910 1.51670 1.52874 1.53938 1.54694 1.56426 1.56495 1.58454 1.58913 1.59813 1.61675 1.62494 1.63453 1.64182 1.64730 1.67079 1.68501 1.70377 1.72689 1.74690 1.76855 1.79695 1.79999 1.82548 1.84225 1.86263 1.89534 1.90836 1.92546 1.95534 2.02223 2.04747 2.08193 2.10405 2.14668 2.16889 2.22423 2.23185 2.25351 2.28146 2.31445 2.32688 2.34070 2.35574 2.38468 2.69422 2.70768 2.73527 2.74080 2.76340 2.78026 2.78123 2.78649 2.80457 2.81920 2.82628 2.85484 2.86747 2.88819 2.92629 2.94739 2.98079 3.02439 3.02591 3.10559 3.11170 3.13216 3.14822 3.15558 3.18185 3.19560 3.21234 3.23086 3.23828 3.25424 3.27284 3.29275 3.29908 3.31614 3.32306 3.33276 3.33762 3.35372 3.35487 3.37505 3.38394 3.39717 3.40249 3.42661 3.42946 3.44055 3.45200 3.45467 3.46609 3.47370 3.47669 3.48825 3.50846 3.51429 3.52998 3.53595 3.54978 3.55319 3.56878 3.57733 3.59384 3.60076 3.60568 3.61791 3.77338 3.78871 3.81312 3.84293 3.85056 3.85647 3.88659 3.92016 3.96800 4.00603 4.01305 4.01983 4.03186 4.03789 4.05603 4.07058 4.07667 4.09641 4.13101 4.14704 4.16579 4.18089 4.19004 4.20078 4.20726 4.21525 4.25708 4.28561 4.31068 4.32894 4.33829 4.35284 4.36898 4.39119 4.39168 4.42188 4.43422 4.44443 4.61987 4.62859 4.63513 4.64037 4.64686 4.65034 4.66592 4.67585 4.74294 4.81254 4.83152 4.84373 4.85309 4.85877 4.86445 4.87928 4.89539 4.90953 4.91743 5.02806 5.04092 5.05869 5.08121 5.11000 5.14031 5.14243 5.15692 5.16556 5.17623 5.18791 5.21390 5.21850 5.24176 5.26236 5.26963 5.27498 5.28625 5.29447 5.29763 5.30987 5.31719 5.32978 5.33426 5.34870 5.35597 5.35796 5.36656 5.38807 5.39340 5.40996 5.42502 5.43695 5.44272 5.45065 5.45832 5.46260 5.47253 5.48111 5.50317 5.52595 5.55928 5.56100 5.56886 5.57189 5.57654 5.58496 5.58698 5.59408 5.59624 5.60602 5.62552 5.64223 5.66425 5.67403 5.68447 5.69695 5.71278 5.73722 5.74818 5.76998 5.77382 5.77748 5.79725 5.80310 5.85511 5.86377 5.90903 5.92892 5.94865 5.97703 6.72174 6.79424 6.92921 6.93995 6.94848 6.95878 6.97709 6.98406 6.99524 7.00353 7.00831 7.01591 7.02559 7.04544 7.06670 7.07463 7.10868 7.11887 7.17666 14.36062 14.37031 14.37463 14.37803 14.38407 14.38940 14.39344 14.40016 14.40407 14.41331 14.41587 14.42560 14.42851 14.43849 14.43970 14.44311 14.45144 14.45459 14.46034 14.46573 14.47393 14.48012 14.48707 14.49067 14.50120 14.51150 14.51819 14.66472 14.66587 14.67402 14.67778 14.68503 14.68662 14.69218 14.69732 14.84015 14.89897 15.03567 15.04518 15.04695 15.05168 15.05277 15.06350 15.06791 15.06915 49.99756 50.00269 50.00631 50.02856 50.02877 50.05232 50.05384 50.07616 50.10055 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 28 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 H -0.751815 0.461204 0.311490 0.632273 0.307907 0.299516 -0.754473 0.445502 -0.856115 0.613625 0.288628 0.569248 -0.742286 0.452465 -0.791250 0.476002 -0.791882 0.469596 -0.917950 0.461284 0.492538 -0.743142 0.303292 0.454912 -0.740809 0.307073 0.449931 0.293235 1.00000 -0.2856 0.4045 6.3957 6.4148 -42.9503 -40.6039 -44.5386 1.8837 6.3791 4.8526 -0.2527 2.0938 -1.8410 1.8837 6.3791 4.8526 49.1110 31.2843 66.8852 -25.1385 3.9731 -1.9235 -0.9553 -8.4673 18.9077 10.6362 -1538.7526 -521.6596 -421.7503 -45.1598 132.2039 83.3097 1.6957 35.6306 21.5414 -278.6534 -226.8872 -221.5211 39.9623 -28.8993 -14.2132 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF30 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7974731 RMSD=4.405e-09 Dipole=-0.1786909,-1.1135972,-2.2577578 Quadrupole=-0.8882377,6.0104246,-5.1221869,-0.2561819,-1.627373,2.3124436 PG=C01 [X(H19O9)] 0 -2.4570025603 -0.5008566596 -0.1083029343 0 -2.7636336259 0.424646285 -0.2587729807 0 -3.2469365711 -1.0543001823 -0.0756734401 0 1.7887133555 1.0223803846 0.7602111614 0 2.1557987438 -2.4756832586 -1.4361610629 0 0.4983517938 -3.2931360799 1.8244158249 0 -2.8946887618 2.1525142793 -0.6169886045 0 -1.9598259698 2.2737581111 -0.8816840009 0 0.9127479697 1.5065663017 0.9753401109 0 0.2659745994 0.7914294153 1.3854051664 0 -2.9926262259 2.6565996396 0.2004865701 0 0.513412752 1.7904558215 0.0913220385 0 1.7457457504 -1.8624158018 -0.8137783093 0 0.9706858143 -1.4685306824 -1.2778479306 0 3.0552407909 0.2270725094 0.3589049101 0 2.6876286514 -0.5738352839 -0.0835754885 0 0.9919844193 -2.4655122902 1.7719285373 0 1.2643029161 -2.3820868594 0.8326360225 0 -0.6153900048 -0.2549133654 1.9315795808 0 -1.3229043122 -0.3950063439 1.2634304142 0 -0.0775386892 -1.0828291936 1.918803901 0 -0.4185514061 -0.6065020492 -1.9257785629 0 -0.7043794532 -0.8942929604 -2.8021894417 0 -1.2024870463 -0.706455586 -1.3371293987 0 -0.1953301645 2.0413364873 -1.323560413 0 0.2829256728 2.6098229402 -1.9407286108 0 -0.2082390269 1.1359568745 -1.7155925692 0 3.5038810984 -0.096118531 1.1512262221