Gaussian 09 GINC-KIMIK2065 CBGUSER 000100845 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:11,12,6,5,7,8,3,4,10,9,2,1/E:(1,2)/CRV:6.3,9.3,10.3,12.1/rA:32O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s8;s1s7;s9;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9987.inp" -scrdir="/scratch/" chk=000100845.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100845 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 R31 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 10 3 4 6 13 5 14 15 7 16 17 8 18 19 20 21 22 10 23 24 9 25 11 12 26 27 28 29 30 31 32 1.2263 1.5437 1.5444 1.5333 1.0969 1.5325 1.0972 1.0953 1.5277 1.0981 1.0982 1.5038 1.0916 1.097 1.0954 1.0919 1.0954 1.5109 1.0935 1.0949 1.3465 1.0894 1.5053 1.5025 1.1037 1.0949 1.0951 1.0951 1.0956 1.095 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 3 4 4 6 2 2 2 5 5 14 2 2 2 7 7 16 3 3 3 8 8 18 2 2 2 20 20 21 4 4 4 10 10 23 5 5 9 8 8 11 1 1 7 9 9 9 27 27 28 9 9 9 30 30 31 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 6 13 6 13 13 5 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 10 23 24 23 24 24 9 25 25 11 12 12 7 26 26 27 28 29 28 29 29 30 31 32 31 32 32 111.7397 111.8149 109.6113 108.8389 106.774 107.8627 113.787 109.8061 110.2244 108.9825 107.2814 106.4746 113.8257 109.5339 109.0149 109.1895 108.8665 106.1227 111.1378 109.7486 108.6055 113.3404 108.0059 105.7483 110.722 111.9381 111.0862 107.0061 107.8614 108.038 112.5271 111.5075 110.4282 105.9906 107.6157 108.5555 127.5802 114.4109 118.0029 120.5 125.021 114.4756 124.823 120.3307 114.8446 110.3096 112.4148 110.1838 107.6584 108.54 107.6034 109.9218 109.9734 114.1608 108.1344 106.5522 107.8807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4 4 4 6 6 6 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 4 4 4 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 18 18 19 19 4 4 23 23 24 24 5 5 25 25 8 8 8 12 12 12 8 8 8 11 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 5 14 15 5 14 15 5 14 15 7 16 17 7 16 17 7 16 17 20 21 22 20 21 22 20 21 22 8 18 19 8 18 19 8 18 19 10 23 24 10 23 24 10 23 24 9 25 9 25 9 25 1 26 1 26 1 26 11 12 11 12 27 28 29 27 28 29 30 31 32 30 31 32 -174.9717 62.5778 -54.4168 62.7484 -59.7022 -176.6967 -56.8135 -179.2641 63.7413 59.154 -63.3887 -179.1057 -176.8762 60.5811 -55.1359 -60.6866 176.7707 61.0537 177.6331 -63.0602 57.8091 53.7079 173.0146 -66.116 -61.7807 57.5261 178.3954 57.1997 -68.9658 175.8751 -179.8977 53.9368 -61.2223 -64.994 168.8405 53.6814 176.6551 -64.398 56.3835 -60.6133 58.3337 179.1151 54.8325 173.7794 -65.4391 -120.3679 58.7135 3.7839 -177.1347 120.5967 -60.3218 2.2814 -178.1941 -119.8418 59.6826 124.1621 -56.3134 178.3987 -2.3099 -0.654 178.6375 119.0895 -1.0788 -121.0903 -60.273 179.5588 59.5472 -127.3239 113.7313 -7.6741 52.0054 -66.9395 171.6552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 171 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 5892 LenP2D= 19749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.00D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00168 0.00305 0.00331 0.00388 0.00406 0.00531 0.00658 0.00743 0.01320 0.01581 0.02894 0.03396 0.03478 0.03517 0.03551 0.04266 0.04739 0.04755 0.04826 0.04840 0.05045 0.05151 0.05427 0.05527 0.05550 0.06907 0.07033 0.07201 0.07322 0.08607 0.08951 0.09372 0.09825 0.12376 0.12598 0.13059 0.13404 0.15794 0.15926 0.15998 0.16000 0.16001 0.16004 0.16011 0.16030 0.16040 0.16162 0.16337 0.17993 0.18637 0.21862 0.21946 0.22051 0.22700 0.23878 0.24706 0.25092 0.27118 0.28781 0.29425 0.29687 0.30162 0.30724 0.31026 0.32131 0.32233 0.33240 0.33415 0.33897 0.33918 0.33961 0.34045 0.34166 0.34172 0.34184 0.34218 0.34224 0.34236 0.34274 0.34313 0.34376 0.34586 0.34699 0.34771 0.34854 0.35039 0.36829 0.58452 0.88534 RFO step: Lambda=-2.29710784D-08. 1 2 0.00158389 0.00000095 0.00000056 0.00000001 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 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.37069 2.93528 2.93490 2.92458 2.10063 2.94016 2.09863 2.09665 2.91036 2.09474 2.09229 2.86590 2.08730 2.09958 2.08984 2.08742 2.09308 2.86878 2.10031 2.10375 2.57929 2.08479 2.87563 2.87086 2.12235 2.09481 2.08638 2.09507 2.09465 2.09445 2.08257 1.95015 1.94595 1.87950 1.91360 1.88803 1.88423 2.00766 1.89753 1.91094 1.90248 1.88173 1.85777 1.99332 1.91431 1.90750 1.90797 1.89027 1.84445 1.96970 1.91951 1.87788 1.94278 1.89928 1.84946 1.93549 1.95269 1.93265 1.87606 1.87970 1.88443 2.00468 1.95589 1.93537 1.86365 1.86781 1.82523 2.24629 1.99239 2.04449 2.10831 2.17757 1.99729 2.18596 2.09978 1.99745 1.93862 1.95223 1.93825 1.88541 1.85868 1.88703 1.92951 1.93021 1.97516 1.85871 1.88042 1.88522 -3.02059 1.12409 -0.89892 1.11435 -1.02416 -3.04716 -0.94959 -3.08810 1.17208 1.14674 -1.00169 -3.01621 -2.96993 1.16482 -0.84970 -0.91917 -3.06760 1.20106 3.13388 -1.05491 1.04818 0.96492 3.05932 -1.12078 -1.08821 1.00619 3.10927 1.11540 -1.06548 -3.07231 -3.03194 1.07036 -0.93646 -1.02204 3.08026 1.07344 3.01829 -1.13417 0.89822 -1.11303 1.01769 3.05009 0.88858 3.01930 -1.23149 -2.22666 0.92179 -0.05849 3.08996 1.97338 -1.16135 0.00383 -3.13599 -2.17607 0.96730 2.16031 -0.97951 -3.13327 0.00243 0.00128 3.13699 2.10800 -0.00015 -2.11013 -1.02828 -3.13643 1.03677 -2.07260 2.15635 0.03852 1.06344 -0.99080 -3.10863 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 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0.00003 0.00000 -0.00001 -0.00002 0.00006 -0.00005 0.00002 -0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00046 -0.00048 -0.00053 -0.00050 -0.00053 -0.00057 -0.00042 -0.00045 -0.00049 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00082 -0.00081 -0.00082 -0.00084 -0.00083 -0.00084 -0.00089 -0.00088 -0.00089 0.00035 0.00042 0.00040 0.00047 0.00053 0.00051 0.00038 0.00044 0.00043 0.00014 0.00008 -0.00001 0.00014 0.00008 -0.00001 0.00014 0.00007 -0.00001 0.00011 0.00007 0.00005 0.00000 0.00019 0.00015 0.00054 0.00055 0.00058 0.00059 0.00075 0.00076 -0.00020 -0.00014 -0.00015 -0.00010 0.00063 0.00056 0.00056 0.00058 0.00051 0.00051 -0.00073 -0.00068 -0.00070 -0.00068 -0.00063 -0.00065 0.00000 0.00008 0.00006 0.00003 -0.00004 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 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-0.00041 -0.00043 -0.00039 -0.00116 -0.00122 -0.00115 -0.00128 -0.00133 -0.00127 -0.00129 -0.00134 -0.00128 -0.00066 -0.00052 -0.00053 -0.00055 -0.00041 -0.00042 -0.00057 -0.00044 -0.00044 0.00012 -0.00011 -0.00025 0.00016 -0.00007 -0.00021 0.00006 -0.00017 -0.00031 0.00000 -0.00023 -0.00022 -0.00045 -0.00006 -0.00029 0.00150 0.00131 0.00170 0.00150 0.00187 0.00167 -0.00057 -0.00011 -0.00034 0.00012 0.00186 0.00176 0.00183 0.00145 0.00135 0.00142 -0.00083 -0.00080 -0.00087 -0.00040 -0.00037 -0.00045 2.37072 2.93528 2.93491 2.92464 2.10062 2.94022 2.09862 2.09664 2.91030 2.09473 2.09230 2.86585 2.08727 2.09956 2.08983 2.08741 2.09307 2.86869 2.10037 2.10374 2.57931 2.08478 2.87560 2.87084 2.12232 2.09479 2.08637 2.09509 2.09463 2.09446 2.08255 1.95017 1.94597 1.87942 1.91368 1.88804 1.88415 2.00768 1.89759 1.91092 1.90250 1.88163 1.85779 1.99340 1.91432 1.90753 1.90793 1.89023 1.84440 1.96959 1.91940 1.87790 1.94281 1.89942 1.84950 1.93544 1.95268 1.93269 1.87605 1.87970 1.88447 2.00476 1.95579 1.93553 1.86350 1.86796 1.82508 2.24631 1.99241 2.04445 2.10831 2.17756 1.99730 2.18593 2.09975 1.99750 1.93865 1.95224 1.93824 1.88546 1.85865 1.88698 1.92942 1.93025 1.97518 1.85871 1.88043 1.88525 -3.02153 1.12306 -0.89999 1.11326 -1.02534 -3.04839 -0.95055 -3.08915 1.17099 1.14626 -1.00219 -3.01666 -2.97030 1.16444 -0.85003 -0.91959 -3.06803 1.20068 3.13272 -1.05612 1.04703 0.96364 3.05798 -1.12205 -1.08950 1.00485 3.10800 1.11474 -1.06601 -3.07284 -3.03249 1.06995 -0.93688 -1.02261 3.07982 1.07299 3.01841 -1.13428 0.89797 -1.11287 1.01762 3.04987 0.88864 3.01913 -1.23180 -2.22667 0.92156 -0.05871 3.08951 1.97332 -1.16164 0.00533 -3.13468 -2.17437 0.96881 2.16218 -0.97784 -3.13384 0.00232 0.00095 3.13711 2.10986 0.00161 -2.10830 -1.02683 -3.13508 1.03819 -2.07343 2.15555 0.03765 1.06304 -0.99117 -3.10907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.006324 0.001584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.029801e-07 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 R31 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 10 3 4 6 13 5 14 15 7 16 17 8 18 19 20 21 22 10 23 24 9 25 11 12 26 27 28 29 30 31 32 1.2545 1.5533 1.5531 1.5476 1.1116 1.5559 1.1105 1.1095 1.5401 1.1085 1.1072 1.5166 1.1045 1.1111 1.1059 1.1046 1.1076 1.5181 1.1114 1.1133 1.3649 1.1032 1.5217 1.5192 1.1231 1.1085 1.1041 1.1087 1.1084 1.1083 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 3 4 4 6 2 2 2 5 5 14 2 2 2 7 7 16 3 3 3 8 8 18 2 2 2 20 20 21 4 4 4 10 10 23 5 5 9 8 8 11 1 1 7 9 9 9 27 27 28 9 9 9 30 30 31 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 6 13 6 13 13 5 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 10 23 24 23 24 24 9 25 25 11 12 12 7 26 26 27 28 29 28 29 29 30 31 32 31 32 32 111.7351 111.4945 107.6872 109.641 108.176 107.9587 115.0304 108.7203 109.4886 109.0042 107.8153 106.4424 114.2087 109.682 109.2916 109.3184 108.3046 105.6794 112.8555 109.98 107.5944 111.3132 108.8206 105.9661 110.8953 111.881 110.7327 107.4905 107.6987 107.9699 114.86 112.0645 110.8886 106.7794 107.0175 104.5779 128.7032 114.1554 117.1404 120.7971 124.7656 114.4366 125.2462 120.3083 114.4454 111.0745 111.8547 111.0538 108.0258 106.4946 108.119 110.5528 110.5932 113.1684 106.496 107.7402 108.015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 4 4 4 6 6 6 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 4 4 4 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 18 18 19 19 4 4 23 23 24 24 5 5 25 25 8 8 8 12 12 12 8 8 8 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 5 14 15 5 14 15 5 14 15 7 16 17 7 16 17 7 16 17 20 21 22 20 21 22 20 21 22 8 18 19 8 18 19 8 18 19 10 23 24 10 23 24 10 23 24 9 25 9 25 9 25 1 26 1 26 1 26 11 12 11 12 27 28 29 27 28 29 30 31 32 30 31 -173.0671 64.4054 -51.5042 63.8474 -58.6801 -174.5897 -54.4077 -176.9352 67.1552 65.7034 -57.3925 -172.8159 -170.1646 66.7394 -48.684 -52.6648 -175.7607 68.8159 179.558 -60.4418 60.0561 55.2858 175.286 -64.2161 -62.3498 57.6503 178.1483 63.9078 -61.0477 -176.0302 -173.7172 61.3272 -53.6552 -58.5586 176.4859 61.5034 172.9355 -64.9834 51.4644 -63.7717 58.3093 174.7571 50.912 172.9931 -70.5591 -127.5785 52.8146 -3.3514 177.0418 113.0665 -66.5404 0.2195 -179.6787 -124.6794 55.4223 123.7768 -56.1215 -179.5234 0.1394 0.0735 179.7363 120.7794 -0.0087 -120.9015 -58.9163 -179.7045 59.4028 -118.7512 123.5497 2.207 60.9307 -56.7685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 0 0 0 148.1171 AuxInfo=1/0/N:11,12,6,5,7,8,3,4,10,9,2,1/E:(1,2)/CRV:6.3,9.3,10.3,12.1/rA:32O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s8;s1s7;s9;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.362296 0.000000 5.111839 1.543681 0.000000 2.825938 1.544378 2.556188 0.000000 6.600416 2.576752 1.532453 3.937724 0.000000 5.163543 1.533281 2.548142 2.503062 3.102588 0.000000 2.429520 2.573952 3.070018 1.527727 4.461433 3.894427 0.000000 7.026253 3.015255 2.504346 4.405697 1.503765 3.670512 4.733508 0.000000 7.837254 3.709314 3.606174 5.162949 2.558166 3.975883 5.655972 1.346519 0.000000 1.226302 3.916039 4.484345 2.526914 5.932967 5.026023 1.510867 6.242245 7.133198 0.000000 8.503782 4.746402 4.807592 6.039080 3.919077 5.146398 6.314652 2.477204 1.505306 7.723218 0.000000 8.486518 4.190969 4.234739 5.704865 3.126487 3.880779 6.516401 2.528369 1.502492 7.956594 2.529329 0.000000 4.737808 1.096853 2.173163 2.136804 2.801485 2.141441 2.785618 2.646274 3.144479 4.160504 3.921332 3.834599 0.000000 5.136376 2.175945 1.097244 2.819072 2.155517 2.790298 3.451755 3.444887 4.512175 4.668728 5.809728 4.924014 3.079166 0.000000 4.920243 2.179806 1.095274 2.760451 2.131961 3.494882 2.677916 2.753424 4.009276 4.084190 4.991767 4.926885 2.535825 1.756472 0.000000 2.773434 2.173710 2.822139 1.098102 4.269871 2.737421 2.154672 5.043271 5.867316 2.773335 6.893593 6.265821 3.050985 2.641059 3.124232 0.000000 2.716715 2.167092 3.497368 1.098186 4.734692 2.684826 2.150580 5.024358 5.559100 2.723385 6.305066 5.988831 2.459307 3.805276 3.773280 1.755447 0.000000 7.070243 2.894678 2.161105 4.319739 1.091568 2.844248 5.134891 2.180252 2.759048 6.557567 4.253740 2.753568 3.249197 2.444683 3.035705 4.515699 5.006901 0.000000 7.186464 3.504472 2.150492 4.700594 1.097026 4.102068 5.020823 2.117700 3.233861 6.450704 4.489325 3.849338 3.778109 2.476621 2.400253 4.918799 5.604595 1.744995 0.000000 5.032742 2.177045 3.501495 2.695862 4.108324 1.095431 4.130318 4.445217 4.554168 5.062248 5.525666 4.389326 2.494717 3.783251 4.331650 3.013814 2.411342 3.869461 5.143557 0.000000 6.207671 2.189521 2.844099 3.471876 2.815366 1.091851 4.737596 3.243238 3.279421 5.981835 4.526291 2.899479 2.483529 3.196101 3.851786 3.773200 3.672763 2.307570 3.840148 1.758332 0.000000 5.228488 2.181575 2.791569 2.803038 3.450917 1.095370 4.241242 4.363394 4.796893 5.234056 6.081110 4.589953 3.064697 2.585522 3.782285 2.586730 3.098659 3.045396 4.285097 1.770837 1.769926 0.000000 3.079557 2.881666 2.787428 2.180519 4.170789 4.281357 1.093510 4.601480 5.709986 2.094934 6.451251 6.644985 3.225975 3.047484 2.120766 2.498986 3.071231 4.945257 4.506661 4.750851 5.037781 4.497016 0.000000 3.121969 2.804204 3.390868 2.168070 4.547731 4.193589 1.094933 4.460918 5.272270 2.117281 5.692688 6.275832 2.570286 4.047111 2.912857 3.068072 2.525188 5.308489 5.153311 4.352473 4.890864 4.774222 1.776703 0.000000 6.881578 3.368615 2.799563 4.516955 2.191398 4.360711 4.482691 1.089417 2.092230 5.955357 2.643381 3.493630 2.872820 3.802598 2.607206 5.240756 5.178067 3.109641 2.511181 5.074684 4.126105 5.070822 4.266491 4.063030 0.000000 2.022097 4.776965 5.174384 3.517488 6.563265 6.007609 2.214061 6.768065 7.706832 1.103680 8.169585 8.668120 4.900918 5.409200 4.576301 3.806045 3.752316 7.299064 6.975981 6.081770 6.911017 6.255794 2.494911 2.500023 6.317995 0.000000 9.576325 5.718740 5.643802 7.068983 4.556168 6.013571 7.358697 3.187020 2.146798 8.785097 1.094856 2.796589 4.960254 6.589071 5.844264 7.879900 7.360627 4.785958 4.971664 6.428198 5.276955 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-0.16691 1.12354 0.24082 0.78400 -0.13739 -0.05629 -0.04995 0.01296 0.02057 -0.02663 -0.07211 0.05348 -0.10212 -0.01708 0.05622 -0.02107 -0.07535 -0.00250 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13252 0.85918 0.97970 0.85043 1.25913 1.14765 0.97206 0.35581 0.30824 0.31080 1.17431 0.81411 0.72331 0.55009 0.86584 0.89174 0.86661 0.01069 0.05643 0.03162 1.17428 0.81418 0.72549 0.62746 0.86794 0.92193 0.87895 0.08112 0.22201 0.12690 1.17426 0.81420 0.72342 0.62935 0.87760 0.87851 0.91843 0.08437 0.11111 0.19391 1.17422 0.81416 0.72331 0.64541 0.87269 0.90340 0.91770 0.09701 0.15056 0.18974 1.17421 0.81425 0.72424 0.70739 0.92714 0.88652 0.91182 0.23886 0.16879 0.22245 1.17422 0.81415 0.73094 0.60946 0.87705 0.91011 0.91938 0.07159 0.15296 0.20817 1.17441 0.81403 0.74920 0.49209 0.85195 0.89926 0.85269 0.16225 0.18206 0.15407 1.17444 0.81408 0.75724 0.34327 0.84246 0.87478 0.84743 0.07285 -0.18561 0.06907 1.17465 0.81396 0.79902 0.46456 0.91900 0.86514 0.69832 0.10833 0.10871 0.13640 1.17419 0.81429 0.72752 0.71122 0.92512 0.89295 0.92294 0.23622 0.16706 0.22346 1.17417 0.81428 0.72586 0.71399 0.92024 0.90380 0.92356 0.22199 0.17664 0.22729 0.52105 0.26077 0.51868 0.27167 0.52312 0.27373 0.51561 0.27421 0.51605 0.26625 0.52182 0.26035 0.51685 0.27817 0.51542 0.26845 0.51989 0.23739 0.51497 0.27176 0.51289 0.24558 0.51126 0.25665 0.52246 0.25237 0.52064 0.30678 0.51314 0.26752 0.51535 0.25642 0.51307 0.27023 0.51267 0.26653 0.51250 0.26397 0.51736 0.25195 2.5417 1.3885 0.9920 3.0614 -92.7042 -72.4492 -74.9957 -5.9870 -7.9861 -0.3239 -12.6545 7.6005 5.0540 -5.9870 -7.9861 -0.3239 94.7263 9.9791 2.2095 -16.9179 23.1883 22.7743 -10.0633 2.0625 4.3034 -1.8654 -4149.7823 -619.5371 -423.5413 -92.6695 -140.1511 -12.7138 -9.3088 30.2493 -4.5727 -662.2330 -685.3549 -180.1790 -1.3642 12.2928 -3.3025 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 0 0 0 0 148.1171 AuxInfo=1/0/N:11,12,6,5,7,8,3,4,10,9,2,1/E:(1,2)/CRV:6.3,9.3,10.3,12.1/rA:32O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s8;s1s7;s9;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.450883 0.000000 5.254162 1.553286 0.000000 2.913481 1.553081 2.571272 0.000000 6.750724 2.622673 1.555863 3.983992 0.000000 5.276675 1.547618 2.563093 2.534363 3.161050 0.000000 2.465061 2.597228 3.162858 1.540094 4.546509 3.930415 0.000000 7.177880 3.171037 2.560008 4.531201 1.516568 3.880368 4.806306 0.000000 8.085573 3.978496 3.728188 5.413117 2.598381 4.351234 5.787751 1.364903 0.000000 1.254514 3.962516 4.595099 2.577267 6.036224 5.094213 1.518095 6.317773 7.273626 0.000000 8.757699 5.060394 4.939013 6.336615 3.970598 5.583569 6.447164 2.511061 1.521718 7.851530 0.000000 8.815422 4.478412 4.390718 6.004806 3.180121 4.309843 6.695561 2.556496 1.519194 8.165311 2.556615 0.000000 4.804218 1.111607 2.167381 2.173660 2.805353 2.166024 2.774323 2.774693 3.374358 4.169750 4.228415 4.036387 0.000000 5.332187 2.180202 1.110547 2.837425 2.186169 2.782026 3.595615 3.500782 4.645740 4.845554 5.947897 5.113403 3.082778 0.000000 5.015316 2.189425 1.109498 2.745834 2.169786 3.516954 2.751175 2.775029 4.075643 4.158513 5.053310 5.033074 2.543294 1.778152 0.000000 2.927384 2.190996 2.793972 1.108490 4.291155 2.828117 2.174894 5.135752 6.113066 2.862701 7.171339 6.609402 3.093659 2.607582 3.027657 0.000000 2.744676 2.184980 3.519416 1.107193 4.797315 2.674765 2.160753 5.224199 5.908328 2.749050 6.751773 6.362596 2.557905 3.794884 3.794627 1.765785 0.000000 7.227077 2.890408 2.194346 4.348906 1.104549 2.842684 5.204344 2.176628 2.772400 6.660955 4.282725 2.776363 3.166578 2.529977 3.089908 4.576790 5.012882 0.000000 7.354340 3.545884 2.167995 4.737978 1.111053 4.114073 5.157375 2.149789 3.250043 6.599051 4.523694 3.849745 3.822265 2.446148 2.479515 4.882594 5.656343 1.769068 0.000000 5.132622 2.199771 3.528256 2.749078 4.166747 1.105898 4.149492 4.663532 4.953207 5.113783 6.022027 4.836738 2.528219 3.795446 4.363612 3.158695 2.421102 3.850015 5.169538 0.000000 6.327680 2.211222 2.840916 3.512224 2.847792 1.104613 4.778409 3.463725 3.683510 6.052003 4.994867 3.362120 2.511623 3.161334 3.872092 3.854567 3.698482 2.238120 3.824029 1.782546 0.000000 5.361804 2.198994 2.821638 2.820401 3.538792 1.107609 4.301084 4.574821 5.172844 5.331952 6.504217 5.054538 3.096859 2.583055 3.806397 2.663336 3.036060 3.132293 4.292231 1.787338 1.789384 0.000000 3.160888 2.926546 2.905771 2.212054 4.262415 4.370769 1.111434 4.601310 5.751316 2.124636 6.439149 6.772928 3.195335 3.264752 2.179401 2.534873 3.103195 5.068240 4.655776 4.824232 5.117904 4.635706 0.000000 3.160622 2.806676 3.469487 2.198604 4.600411 4.187171 1.113257 4.499693 5.333678 2.129125 5.766480 6.348681 2.522138 4.172971 3.013922 3.106473 2.584395 5.306522 5.295879 4.320394 4.885111 4.798857 1.759966 0.000000 6.951852 3.486593 2.818006 4.587466 2.210519 4.529976 4.497298 1.103222 2.110417 5.955961 2.667203 3.528303 2.999114 3.813355 2.581169 5.246459 5.347266 3.123378 2.586265 5.262497 4.318903 5.226491 4.163545 4.083220 0.000000 2.063302 4.820670 5.288169 3.574073 6.654727 6.075294 2.230939 6.790667 7.763244 1.123099 8.182718 8.795790 4.890126 5.606206 4.657576 3.894699 3.804133 7.394292 7.136272 6.129722 6.974263 6.365001 2.499981 2.509005 6.261270 0.000000 9.839547 6.038911 5.782996 7.370795 4.626748 6.464601 7.502668 3.247416 2.181190 8.922436 1.108528 2.828781 5.271855 6.727788 5.914799 8.158554 7.811562 4.846307 5.010581 6.941961 5.766115 7.332931 7.430422 6.845217 3.446652 9.235894 0.000000 8.454270 5.139474 4.930169 6.249726 4.149000 5.940970 6.097642 2.635682 2.187559 7.446226 1.104066 3.515282 4.278141 5.981149 4.798716 7.109495 6.736845 4.712345 4.605032 6.402512 5.522981 6.850891 5.997758 5.347524 2.314707 7.639502 1.790321 0.000000 8.755867 5.229754 5.426412 6.435035 4.630903 5.631692 6.591350 3.247972 2.181031 7.918890 1.108662 2.832203 4.281113 6.460866 5.606562 7.354294 6.672664 4.830674 5.346430 5.869700 5.061997 6.642044 6.761299 5.823343 3.447132 8.274548 1.776469 1.791486 0.000000 9.885988 5.532312 5.285691 7.068212 3.919182 5.352901 7.715880 3.266792 2.172314 9.201976 2.835483 1.108440 5.108997 5.952413 5.877583 7.638412 7.461293 3.506755 4.358299 5.902635 4.364376 6.022197 7.718375 7.354606 4.157141 9.794786 2.656990 3.841855 3.210998 0.000000 8.848240 4.680922 4.942029 6.130427 3.969195 4.359749 6.871006 3.292596 2.172745 8.269980 2.804377 1.108333 4.113003 5.703812 5.611020 6.823173 6.299304 3.535367 4.784573 4.635844 3.429374 5.213479 7.116651 6.443483 4.176951 8.927745 3.154903 3.822448 2.626480 1.776151 0.000000 8.550376 4.114415 3.962843 5.659620 2.780608 3.702417 6.539119 2.733519 2.199967 7.999463 3.524181 1.102048 3.943095 4.492632 4.780681 6.109777 6.044483 2.044879 3.440928 4.341250 2.673312 4.276648 6.603623 6.372567 3.824963 8.725145 3.853375 4.369994 3.840331 1.785376 1.788410 0.000000 1.5954482 0.3302965 0.3095640 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 5857 LenP2D= 19506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.15D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.295072150072 -505.425624095871 -0.130551945799 -505.572852636726 -0.147228540855 -504.874743287927 0.698109348799 -505.580341614268 -0.705598326342 -505.658946926048 -0.078605311779 -505.659382831236 -0.000435905188 -505.659449343437 -0.000066512201 -505.659450699078 -0.000001355641 -505.659452064256 -0.000001365178 -505.659452034848 0.000000029407 -505.659452202006 -0.000000167157 -505.659452250907 -0.000000048901 -505.659452258534 -0.000000007627 -505.659452259380 -0.000000000847 -505.659452259418 -0.000000000038 -505.659452259410 0.000000000008 -505.659452259 17 5.035842875847e+02 -2.584126429217e+03 8.705319840961e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.99971555e-01 5.46258552e-01 3.90272617e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025181056 -0.027527871 -0.019849403 -0.009125566 -0.003973566 0.001961040 -0.000956505 0.000886870 -0.004547552 0.004449566 -0.000622511 0.003007823 0.002857687 0.003303219 0.002656841 0.001772266 0.000848330 -0.000981175 -0.007976318 -0.008321133 -0.007561128 -0.003425725 -0.007091005 0.006974785 0.005544228 0.002821152 -0.002262611 0.020349055 0.018944804 0.013471041 -0.001566433 0.001563628 0.001359257 0.000539174 -0.001274146 0.001258936 0.006145390 0.006912714 -0.000986962 -0.004816385 -0.006595184 0.002494539 -0.004307318 0.007090438 0.002644123 -0.003332219 -0.005182247 0.002012406 -0.002059264 -0.000504824 -0.005210909 0.004962665 -0.005446308 -0.004563153 0.000404256 -0.000745062 0.009210198 -0.002892338 -0.000412054 -0.006480505 0.007776151 -0.000957081 0.000298140 -0.003015152 -0.006117849 0.003385717 0.004028324 0.003827576 0.009543846 0.005328472 0.009598497 0.000471893 -0.003299507 0.007470609 0.002084649 -0.004162374 0.011067666 0.005039949 0.008678418 0.001589941 -0.001868087 -0.003140496 0.004226845 0.002913350 0.001705470 0.001180482 -0.008955978 0.007967635 0.000745877 -0.002576193 0.000436388 -0.001914908 -0.008869521 -0.003688492 -0.005392899 0.003924646 0.027527871 0.007080243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -505.666601451888 -505.666620885352 -0.000019433465 -505.666620767101 0.000000118251 -505.666620927920 -0.000000160819 -505.666620940219 -0.000000012299 -505.666620941523 -0.000000001304 -505.666620941887 -0.000000000364 -505.666620941890 -0.000000000003 -505.666620942 8 5.028917799003e+02 -2.554670553778e+03 8.562044160664e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766254 -9.988791 -9.910579 -9.905614 -9.897772 -9.892831 -9.891207 -9.890791 -9.888541 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96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13258 0.85914 0.98156 0.86406 1.22161 1.18387 0.95004 0.34166 0.33100 0.32942 1.17435 0.81413 0.72280 0.56085 0.85854 0.88246 0.86503 0.00645 0.05757 0.04473 1.17433 0.81420 0.72429 0.63955 0.85659 0.91448 0.87308 0.07963 0.20675 0.13171 1.17429 0.81422 0.72301 0.63982 0.87400 0.86174 0.92388 0.08598 0.09239 0.20132 1.17427 0.81418 0.72185 0.66114 0.86352 0.89267 0.91256 0.09907 0.14291 0.18778 1.17426 0.81429 0.72372 0.70803 0.91794 0.87740 0.90731 0.23548 0.16461 0.22351 1.17427 0.81417 0.72948 0.62482 0.87098 0.90005 0.91019 0.07473 0.14680 0.21382 1.17445 0.81408 0.74955 0.49892 0.85317 0.89117 0.83801 0.14648 0.16735 0.16611 1.17448 0.81411 0.75656 0.37261 0.84277 0.86790 0.82983 0.05954 -0.17243 0.08268 1.17471 0.81398 0.79845 0.47917 0.89823 0.88831 0.66511 0.09446 0.10477 0.15265 1.17423 0.81432 0.72570 0.72334 0.91832 0.88298 0.91693 0.23536 0.16311 0.23110 1.17422 0.81430 0.72375 0.72752 0.91222 0.89802 0.91347 0.22473 0.18173 0.21983 0.51488 0.28165 0.51327 0.28854 0.51706 0.28844 0.51125 0.28349 0.51146 0.27192 0.51633 0.27703 0.51057 0.28639 0.51119 0.27362 0.51328 0.26668 0.51012 0.28143 0.50573 0.25791 0.50360 0.26607 0.51635 0.27487 0.51144 0.32187 0.50771 0.27589 0.51167 0.26247 0.50791 0.27649 0.50731 0.27094 0.50772 0.27406 0.51311 0.26298 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 29 30 31 32 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.194935 0.013082 -0.414607 -0.390657 -0.469949 -0.746556 -0.459321 -0.299269 0.371930 -0.069841 -0.785407 -0.789789 0.203477 0.198181 0.194500 0.205259 0.216619 0.206648 0.203038 0.215191 0.220038 0.208453 0.236358 0.230330 0.208779 0.166697 0.216400 0.225863 0.215605 0.221750 0.218219 0.223911 0.00000 1.14243792e+00 5.34925142e-01 3.12063305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9038 1.3596 0.7932 3.3030 -95.0266 -72.1253 -75.2259 -5.3520 -7.2155 -0.1511 -14.2340 8.6673 5.5667 -5.3520 -7.2155 -0.1511 122.3854 10.4028 1.4005 -17.9308 20.7511 17.5708 -9.2858 1.3745 4.0105 -3.0736 -4493.4679 -710.4506 -393.4950 -84.9866 -127.6510 -36.5423 -5.5820 30.5845 -3.2062 -706.2475 -710.3285 -188.4575 1.3528 10.1977 -7.3300 0 -505.6666209 7.513E-9 1.29E-5 -10.5826485,6.4439229,4.1387256,-3.9791137,-5.3645276,-0.1123521 C01 [X(C11H20O1)] 1.1424379 0.5349251 0.3120633 @ -0.000008004 -0.000008234 0.000016770 -0.000007053 0.000000576 -0.000025919 -0.000000813 -0.000006926 0.000031904 0.000011155 0.000017835 0.000005458 0.000020882 0.000009813 0.000016786 0.000005461 -0.000007552 0.000011869 -0.000041971 -0.000010095 -0.000048657 -0.000027222 -0.000000813 -0.000007381 0.000036022 -0.000001746 0.000004729 0.000036957 0.000026107 0.000012812 0.000005429 -0.000010885 0.000000999 -0.000006873 0.000002040 0.000001895 -0.000002665 -0.000008434 0.000010415 -0.000003623 0.000012890 -0.000011537 0.000004779 -0.000005793 -0.000000587 -0.000001144 -0.000000427 -0.000002844 -0.000014300 -0.000000731 0.000010467 -0.000014626 0.000002389 0.000002713 0.000012400 -0.000003832 -0.000015331 0.000001544 0.000002557 0.000005724 -0.000001255 -0.000004732 -0.000007985 0.000005730 0.000005229 -0.000004192 0.000001068 -0.000001969 0.000016115 0.000006316 0.000000764 0.000022181 0.000000230 -0.000006519 -0.000007412 -0.000001113 -0.000012072 -0.000004937 -0.000007210 -0.000001610 -0.000012868 0.000006206 -0.000001428 -0.000005452 -0.000009768 0.000006711 -0.000004159 -0.000007877 0.000002199 -0.000003310 -0.000006702 -0.000000353 -0.000005990 0.000008038 0.000005044 -0.000002274 148.1171 AuxInfo=1/0/N:11,12,6,5,7,8,3,4,10,9,2,1/E:(1,2)/CRV:6.3,9.3,10.3,12.1/rA:32O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s8;s1s7;s9;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000100845 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:11,12,6,5,7,8,3,4,10,9,2,1/E:(1,2)/CRV:6.3,9.3,10.3,12.1/rA:32O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s8;s1s7;s9;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22162.inp" -scrdir="/scratch/" chk=000100845-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100845 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000020 0.043189 0.014857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.576123e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.9077372909 160 368 160 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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 0 0 0 0 148.1171 AuxInfo=1/0/N:11,12,6,5,7,8,3,4,10,9,2,1/E:(1,2)/CRV:6.3,9.3,10.3,12.1/rA:32O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s8;s1s7;s9;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.450884 0.000000 5.254163 1.553286 0.000000 2.913481 1.553081 2.571272 0.000000 6.750725 2.622673 1.555863 3.983992 0.000000 5.276675 1.547618 2.563093 2.534363 3.161049 0.000000 2.465061 2.597228 3.162858 1.540094 4.546509 3.930414 0.000000 7.177881 3.171038 2.560009 4.531202 1.516568 3.880368 4.806306 0.000000 8.085574 3.978496 3.728188 5.413117 2.598380 4.351233 5.787751 1.364903 0.000000 1.254514 3.962516 4.595099 2.577267 6.036225 5.094213 1.518095 6.317773 7.273627 0.000000 8.757699 5.060394 4.939012 6.336615 3.970598 5.583569 6.447164 2.511060 1.521718 7.851530 0.000000 8.815422 4.478412 4.390718 6.004806 3.180121 4.309843 6.695561 2.556496 1.519194 8.165312 2.556615 0.000000 4.804218 1.111607 2.167381 2.173660 2.805353 2.166024 2.774322 2.774694 3.374358 4.169750 4.228415 4.036388 0.000000 5.332187 2.180202 1.110547 2.837425 2.186169 2.782025 3.595615 3.500782 4.645740 4.845554 5.947897 5.113403 3.082778 0.000000 5.015316 2.189425 1.109498 2.745834 2.169786 3.516954 2.751175 2.775029 4.075643 4.158514 5.053310 5.033074 2.543294 1.778152 0.000000 2.927384 2.190996 2.793973 1.108489 4.291156 2.828117 2.174893 5.135753 6.113066 2.862700 7.171339 6.609402 3.093659 2.607582 3.027658 0.000000 2.744676 2.184980 3.519416 1.107193 4.797316 2.674765 2.160753 5.224200 5.908328 2.749050 6.751773 6.362596 2.557905 3.794884 3.794627 1.765785 0.000000 7.227077 2.890408 2.194345 4.348906 1.104549 2.842684 5.204344 2.176628 2.772400 6.660955 4.282726 2.776363 3.166578 2.529977 3.089908 4.576791 5.012882 0.000000 7.354341 3.545884 2.167996 4.737978 1.111053 4.114073 5.157375 2.149789 3.250042 6.599052 4.523694 3.849745 3.822265 2.446149 2.479515 4.882595 5.656344 1.769068 0.000000 5.132623 2.199771 3.528256 2.749079 4.166747 1.105899 4.149492 4.663532 4.953207 5.113784 6.022027 4.836738 2.528220 3.795445 4.363612 3.158695 2.421103 3.850015 5.169538 0.000000 6.327680 2.211222 2.840917 3.512224 2.847792 1.104613 4.778409 3.463726 3.683510 6.052003 4.994866 3.362120 2.511623 3.161334 3.872092 3.854568 3.698482 2.238121 3.824030 1.782546 0.000000 5.361805 2.198994 2.821639 2.820401 3.538792 1.107609 4.301084 4.574822 5.172843 5.331952 6.504217 5.054537 3.096859 2.583055 3.806397 2.663336 3.036060 3.132292 4.292231 1.787338 1.789384 0.000000 3.160888 2.926547 2.905771 2.212054 4.262416 4.370769 1.111434 4.601310 5.751316 2.124637 6.439148 6.772928 3.195334 3.264753 2.179402 2.534873 3.103196 5.068241 4.655776 4.824232 5.117904 4.635707 0.000000 3.160622 2.806676 3.469487 2.198604 4.600411 4.187170 1.113257 4.499694 5.333678 2.129126 5.766480 6.348681 2.522137 4.172971 3.013923 3.106472 2.584395 5.306523 5.295879 4.320394 4.885111 4.798857 1.759966 0.000000 6.951853 3.486593 2.818006 4.587467 2.210519 4.529975 4.497298 1.103221 2.110416 5.955962 2.667203 3.528303 2.999114 3.813355 2.581170 5.246459 5.347266 3.123378 2.586264 5.262497 4.318903 5.226491 4.163545 4.083221 0.000000 2.063301 4.820670 5.288169 3.574073 6.654727 6.075293 2.230939 6.790667 7.763244 1.123099 8.182718 8.795790 4.890125 5.606206 4.657576 3.894698 3.804133 7.394292 7.136272 6.129722 6.974262 6.365001 2.499981 2.509005 6.261270 0.000000 9.839547 6.038911 5.782995 7.370795 4.626748 6.464600 7.502668 3.247415 2.181190 8.922436 1.108527 2.828781 5.271854 6.727788 5.914799 8.158554 7.811561 4.846307 5.010580 6.941961 5.766115 7.332930 7.430421 6.845217 3.446651 9.235893 0.000000 8.454270 5.139474 4.930169 6.249726 4.149000 5.940970 6.097642 2.635682 2.187559 7.446227 1.104066 3.515282 4.278141 5.981150 4.798716 7.109495 6.736845 4.712345 4.605032 6.402513 5.522981 6.850891 5.997758 5.347524 2.314707 7.639503 1.790320 0.000000 8.755868 5.229754 5.426412 6.435036 4.630903 5.631692 6.591350 3.247972 2.181031 7.918891 1.108662 2.832204 4.281113 6.460867 5.606562 7.354295 6.672664 4.830675 5.346430 5.869701 5.061997 6.642044 6.761299 5.823344 3.447132 8.274547 1.776469 1.791485 0.000000 9.885988 5.532312 5.285691 7.068212 3.919182 5.352901 7.715879 3.266792 2.172314 9.201976 2.835483 1.108439 5.108998 5.952413 5.877583 7.638412 7.461293 3.506755 4.358299 5.902635 4.364376 6.022197 7.718375 7.354606 4.157140 9.794786 2.656990 3.841855 3.210998 0.000000 8.848240 4.680922 4.942029 6.130428 3.969195 4.359748 6.871006 3.292596 2.172745 8.269980 2.804377 1.108333 4.113004 5.703812 5.611020 6.823173 6.299304 3.535368 4.784574 4.635844 3.429374 5.213479 7.116651 6.443482 4.176950 8.927744 3.154902 3.822447 2.626480 1.776152 0.000000 8.550377 4.114416 3.962843 5.659620 2.780608 3.702417 6.539119 2.733519 2.199967 7.999464 3.524181 1.102048 3.943096 4.492632 4.780681 6.109778 6.044483 2.044879 3.440928 4.341251 2.673313 4.276648 6.603624 6.372567 3.824962 8.725145 3.853374 4.369994 3.840332 1.785376 1.788411 0.000000 C11H20O 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 0 0 0 0 148.1171 AuxInfo=1/0/N:11,12,6,5,7,8,3,4,10,9,2,1/E:(1,2)/CRV:6.3,9.3,10.3,12.1/rA:32O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s8;s1s7;s9;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5954483 0.3302965 0.3095640 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 5857 LenP2D= 19506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.15D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.319324575624 -505.441084883174 -0.121760307550 -505.559372076580 -0.118287193406 -504.790146584603 0.769225491977 -505.582760726175 -0.792614141572 -505.666100933449 -0.083340207274 -505.666556683079 -0.000455749630 -505.666640825245 -0.000084142166 -505.666643879154 -0.000003053910 -505.666609927161 0.000033951994 -505.666610129634 -0.000000202473 -505.666610043447 0.000000086187 -505.666610207260 -0.000000163813 -505.666610209648 -0.000000002387 -505.666610209803 -0.000000000156 -505.666610209871 -0.000000000068 -505.666610209859 0.000000000013 -505.666610210 17 5.028918454941e+02 -2.554670687246e+03 8.562044942516e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 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. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049477. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.36D-15 1.01D-09 XBig12= 1.55D+02 6.94D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.36D-15 1.01D-09 XBig12= 5.14D+01 1.67D+00. 96 vectors produced by pass 2 Test12= 5.36D-15 1.01D-09 XBig12= 1.44D-01 3.89D-02. 96 vectors produced by pass 3 Test12= 5.36D-15 1.01D-09 XBig12= 2.89D-05 3.92D-04. 37 vectors produced by pass 4 Test12= 5.36D-15 1.01D-09 XBig12= 1.65D-09 4.30D-06. 3 vectors produced by pass 5 Test12= 5.36D-15 1.01D-09 XBig12= 8.69D-14 5.00D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 424 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.028 2.987 113.503 10.607 -1.748 105.240 217.300 14.579 183.243 23.506 -5.496 185.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1383.700S 2017-07-25T04:17:05.000+02:00 -18.76625 -9.98879 -9.91058 -9.90561 -9.89777 -9.89283 -9.89120 -9.89079 -9.88854 -9.88763 -9.88644 -9.87785 -0.95696 -0.74497 -0.72860 -0.69638 -0.66403 -0.62127 -0.60541 -0.59627 -0.54938 -0.50524 -0.49152 -0.46000 -0.42784 -0.42379 -0.40919 -0.39592 -0.38465 -0.38305 -0.37724 -0.37277 -0.34530 -0.34117 -0.33679 -0.33101 -0.33051 -0.31969 -0.31313 -0.30951 -0.30054 -0.28789 -0.27634 -0.27122 -0.26849 -0.20434 -0.19784 -0.07326 -0.00532 0.07276 0.08270 0.09388 0.09650 0.09985 0.11255 0.11472 0.12492 0.12951 0.13795 0.13875 0.14212 0.14831 0.15304 0.16073 0.16345 0.17367 0.17449 0.18887 0.19065 0.19769 0.20456 0.20946 0.21758 0.21972 0.23023 0.23594 0.23868 0.24158 0.25906 0.26516 0.26933 0.28014 0.29017 0.30301 0.31034 0.32002 0.32803 0.33321 0.35050 0.35639 0.36239 0.36878 0.38113 0.38526 0.39087 0.40213 0.42389 0.42976 0.44328 0.45042 0.46023 0.48072 0.49632 0.50018 0.50850 0.51878 0.54387 0.55230 0.56713 0.61143 0.62176 0.66519 0.68426 0.72472 0.73770 0.77977 0.79654 0.85066 0.86727 0.88033 0.88665 0.92242 0.96325 0.98192 0.98916 1.00641 1.02799 1.03295 1.04989 1.06201 1.07182 1.09070 1.09730 1.11317 1.13747 1.15611 1.16478 1.17737 1.18469 1.23162 1.24957 1.29890 1.32281 1.33476 1.37164 1.39175 1.43592 1.61866 22.40382 22.41955 22.51785 22.59792 22.60417 22.63094 22.65133 22.66845 22.68785 22.69244 22.74852 41.49440 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 29 30 31 32 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.194938 0.013125 -0.414628 -0.390597 -0.469934 -0.746607 -0.459318 -0.299272 0.371932 -0.069839 -0.785389 -0.789800 0.203469 0.198176 0.194502 0.205244 0.216611 0.206645 0.203033 0.215201 0.220041 0.208460 0.236351 0.230322 0.208780 0.166695 0.216393 0.225858 0.215598 0.221753 0.218220 0.223913 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.194938 0.216594 -0.021949 0.031259 -0.060256 -0.102905 0.007354 -0.090493 0.371932 0.096856 -0.127540 -0.125914 0.00000 -1.14240352e+00 -5.27551393e-01 3.24757311e-01 1.47027538e+02 2.98687929e+00 1.13502998e+02 1.06070177e+01 -1.74812280e+00 1.05240018e+02 -5.0975 -0.0007 -0.0005 -0.0004 2.0878 7.1707 15.7695 25.8912 35.8652 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 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9608 25.6887 35.7383 60.1197 103.0921 130.6991 134.6514 158.2791 160.7563 180.0029 199.6868 226.6792 248.2958 306.0786 336.1386 365.7394 390.2848 426.6790 441.3851 488.6657 521.3560 654.7352 668.7506 755.0173 783.7501 814.2877 849.0096 871.6651 891.4335 920.1515 946.1957 953.5720 971.6923 994.9460 998.1599 1028.7774 1063.5456 1081.1920 1094.3413 1106.3772 1130.7421 1143.7770 1158.9524 1179.9003 1227.6187 1238.6353 1258.0990 1277.7775 1308.2232 1311.6463 1327.7871 1349.7698 1359.0169 1360.2031 1379.6767 1386.2325 1388.0723 1397.9770 1423.0813 1454.6981 1455.7412 1461.0646 1464.6670 1467.8943 1472.0341 1474.7402 1477.9315 1488.8602 1644.9245 1695.0975 2844.1570 2946.3924 2949.0028 2955.3697 2956.2411 2963.0028 2965.3462 2971.4103 2983.4244 2987.5598 3010.3086 3027.1661 3030.7602 3043.0435 3043.8476 3060.7674 3063.2837 3075.8594 3077.7764 3093.4764 3.5359 4.2514 3.1076 2.9591 2.6540 1.1336 2.5345 1.7346 1.8790 1.4353 1.8210 1.9412 1.8857 2.0606 2.6885 2.2303 2.3673 2.2403 2.4416 2.3842 2.8998 1.4438 2.4262 2.0771 2.4830 1.3525 1.4381 1.6828 2.5430 1.7571 1.3741 1.7504 1.5035 1.2542 1.9083 2.0162 1.9063 1.6658 1.9144 2.2661 2.2221 1.9129 1.3677 1.6149 1.5628 1.6632 1.4043 1.1845 1.3331 1.2577 1.4404 1.4940 1.4654 1.5229 1.2256 1.2363 1.2878 1.2303 1.1028 1.0628 1.0662 1.0789 1.0813 1.0603 1.0509 1.0790 1.0600 1.0546 7.4116 6.5087 1.0837 1.0626 1.0651 1.0782 1.0380 1.0414 1.0602 1.0387 1.0706 1.0846 1.1002 1.0970 1.0964 1.0986 1.0926 1.0917 1.0984 1.0981 1.0973 1.0954 0.0004 0.0017 0.0023 0.0063 0.0166 0.0114 0.0271 0.0256 0.0286 0.0274 0.0428 0.0588 0.0685 0.1137 0.1790 0.1758 0.2125 0.2403 0.2803 0.3354 0.4644 0.3647 0.6393 0.6976 0.8986 0.5284 0.6108 0.7533 1.1906 0.8765 0.7248 0.9378 0.8364 0.7315 1.1202 1.2573 1.2705 1.1473 1.3508 1.6343 1.6740 1.4744 1.0824 1.3246 1.3877 1.5034 1.3096 1.1394 1.3442 1.2749 1.4962 1.6037 1.5946 1.6601 1.3745 1.3997 1.4619 1.4167 1.3158 1.3251 1.3313 1.3570 1.3667 1.3461 1.3417 1.3826 1.3641 1.3773 11.8156 11.0188 5.1650 5.4350 5.4574 5.5482 5.3446 5.3868 5.4929 5.4032 5.6142 5.7038 5.8740 5.9229 5.9339 5.9939 5.9641 6.0256 6.0729 6.1211 6.1243 6.1761 0.4457 6.4492 1.8634 0.1380 1.6168 0.7235 5.1611 1.7354 1.0568 1.2376 2.1514 0.5110 0.2270 0.4900 1.6128 2.9536 2.9991 2.5984 4.9623 2.9024 0.4248 7.9341 9.2940 4.9431 2.2215 16.9638 7.5111 3.0270 14.3575 2.7305 0.7153 0.3357 0.3852 4.8606 0.7532 3.3394 6.4395 3.8200 12.7054 1.6498 5.2834 14.1982 1.0684 4.1775 2.4483 4.2586 26.8391 1.8276 1.5212 1.0423 15.8157 2.6045 1.4184 4.8909 9.5056 1.0795 41.0857 10.6523 31.9382 6.3188 3.8744 3.2338 8.1891 14.6265 17.8318 12.6704 23.4773 9.1098 129.6277 3.4720 165.0271 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