Gaussian 09 GINC-KIMIK2027 CBGUSER 000280770 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.12069999999989 0 1 AuxInfo=1/0/N:10,9,12,17,11,15,16,13,14,6,5,7,8,4,3,1,2/CRV:4.3,6.3,7.3,8.3,9.3,13.2,14.1,17.1/rA:31OO1OO1NNNN2CCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s5s10;s1s2s11;s5s7s8;s4s7;s3s8;s15s16;s9;s9;s10;s10;s11;s12;s12;s5;s6;s6;s7;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1933.inp" -scrdir="/scratch/" chk=000280770.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000280770 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 15 16 17 13 30 13 16 31 15 12 14 25 11 26 27 14 15 28 14 16 10 11 18 19 12 20 21 13 22 23 24 17 17 29 1.3725 0.9953 1.2074 1.3596 0.9998 1.21 1.4883 1.398 1.021 1.4812 1.0167 1.0186 1.4022 1.4788 1.0241 1.3605 1.3865 1.5306 1.5435 1.1102 1.1094 1.5356 1.1114 1.111 1.5286 1.1302 1.1135 1.1186 1.4277 1.3805 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 16 12 12 14 11 11 26 14 14 15 14 10 10 10 11 11 18 9 9 9 12 12 20 6 6 6 9 9 13 5 5 5 10 10 23 1 1 2 5 5 7 4 4 7 3 3 8 15 15 16 1 3 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 31 14 25 25 26 27 27 15 28 28 16 11 18 19 18 19 19 12 20 21 20 21 21 9 13 22 13 22 22 10 23 24 23 24 24 2 11 11 7 8 8 7 17 17 8 17 17 16 29 29 113.0711 111.2747 119.8253 114.9177 117.5837 110.6935 111.5309 107.6448 121.5473 121.6271 116.7366 116.5644 113.4551 109.6414 110.3518 108.7087 109.0081 105.3454 110.8111 110.2831 110.0592 110.7035 109.036 105.8227 116.4212 106.3613 107.3681 109.4241 108.6643 108.3342 112.2021 106.7496 108.958 111.3249 110.2487 107.1616 120.3805 109.2241 130.3655 117.8023 119.8507 122.2524 114.1954 131.8584 113.946 110.8969 123.8088 125.2902 120.343 116.2738 123.3831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 31 31 14 14 14 25 25 25 12 12 25 25 26 26 26 27 27 27 15 15 28 28 14 14 28 28 16 16 14 14 11 11 11 18 18 18 19 19 19 10 10 10 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 6 6 9 9 22 22 4 4 7 7 3 3 8 8 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 13 13 16 16 12 12 12 12 12 12 14 14 14 14 11 11 11 11 11 11 14 14 14 14 15 15 15 15 14 14 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 2 11 8 17 10 23 24 10 23 24 7 8 7 8 9 13 22 9 13 22 5 8 5 8 4 17 4 17 5 7 3 17 12 20 21 12 20 21 12 20 21 6 13 22 6 13 22 6 13 22 5 23 24 5 23 24 5 23 24 1 2 1 2 1 2 16 29 16 29 15 29 15 29 3.3469 -178.4424 179.597 0.2992 -78.6987 159.0921 43.6756 70.0445 -52.1646 -167.5811 174.8004 -8.6563 26.8681 -156.5887 61.0714 -176.7278 -60.9222 -58.7538 63.447 179.2526 173.8738 -2.581 -2.5838 -179.0386 -179.1687 0.9823 -2.546 177.6051 -173.5226 2.8616 178.918 -1.7969 172.709 49.7745 -66.6108 -65.5487 171.5168 55.1315 50.0512 -72.8833 170.7314 56.0634 -64.5166 177.3731 -66.198 173.2221 55.1118 179.4605 58.8806 -59.2298 -179.1111 -59.5419 59.25 -56.4203 63.1489 -178.0592 59.6037 179.1729 -62.0352 121.8164 -60.2097 -111.6525 66.3214 6.6637 -175.3624 -179.7306 0.3919 0.0844 -179.7932 179.5398 -0.5917 0.3436 -179.7879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7334 LenP2D= 23825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.11D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00199 0.00291 0.00344 0.00475 0.00511 0.00812 0.01077 0.01273 0.01502 0.01782 0.01830 0.01888 0.02015 0.02107 0.02138 0.02213 0.02310 0.03557 0.03656 0.04037 0.04427 0.04654 0.04757 0.04825 0.05107 0.05283 0.05323 0.06631 0.08118 0.08465 0.09455 0.11895 0.12315 0.12835 0.15133 0.15840 0.15947 0.16004 0.16009 0.16078 0.16297 0.17264 0.18195 0.20750 0.21871 0.22011 0.22151 0.22984 0.23493 0.24299 0.24974 0.25193 0.25296 0.25656 0.27073 0.28355 0.28859 0.30339 0.30791 0.31736 0.31984 0.32286 0.32504 0.32551 0.32653 0.32711 0.33526 0.33841 0.35137 0.35539 0.40302 0.43277 0.43721 0.44225 0.44504 0.44856 0.46640 0.46922 0.47964 0.48265 0.48850 0.49192 0.52467 0.53359 0.89221 1.00824 RFO step: Lambda=-2.29989629D-08. 1 2 0.00105329 0.00000036 0.00000019 0.00000004 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 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 2.64512 1.88129 2.36384 2.63538 1.87212 2.39451 2.79126 2.59886 1.92656 2.76007 1.92778 1.93184 2.62278 2.74152 1.93656 2.53745 2.59150 2.91422 2.97331 2.09540 2.09303 2.92096 2.09421 2.08939 2.88088 2.09558 2.09069 2.08604 2.73180 2.64260 2.06480 1.90596 1.92524 2.12233 2.07291 2.08201 2.02684 2.01251 2.01522 2.15415 2.13128 1.99766 2.03882 1.98659 1.90690 1.93839 1.86206 1.89496 1.86995 1.94309 1.93031 1.90823 1.91783 1.88741 1.87518 2.01075 1.89049 1.93246 1.90743 1.85646 1.86058 1.97740 1.88025 1.87385 1.93494 1.90562 1.88890 2.13253 1.94501 2.20529 2.06889 2.08138 2.13286 2.07205 2.24104 1.97008 1.95949 2.13948 2.18419 2.08622 2.04883 2.14814 0.01202 3.12646 -3.14019 0.00843 -1.43809 2.69817 0.66730 1.58579 -0.56113 -2.59199 3.13022 -0.02216 0.10694 -3.04545 0.73194 2.87364 -1.37528 -1.70477 0.43694 2.47120 3.13280 0.00233 0.00696 -3.12350 3.14076 -0.00401 -0.01550 3.12292 -3.12483 0.00556 3.13663 -0.01220 -3.00810 1.13762 -0.92380 -0.92891 -3.06638 1.15539 1.13012 -1.00735 -3.06877 1.03400 -1.09863 -3.10100 -1.07053 3.08003 1.07765 -3.08063 1.06993 -0.93245 3.04103 -1.12573 0.95372 -1.09751 1.01892 3.09837 0.94438 3.06081 -1.14292 2.85458 -0.31554 -1.22532 1.88775 0.77439 -2.39572 3.13606 -0.00423 -0.00198 3.14092 -3.13905 0.00115 0.01049 -3.13249 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 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-0.00004 -0.00006 -0.00019 -0.00021 0.00066 0.00058 0.00062 0.00077 0.00069 0.00074 -0.00001 0.00001 -0.00004 -0.00002 -0.00011 0.00006 -0.00008 0.00009 -0.00005 -0.00007 0.00001 0.00007 -0.00042 -0.00042 -0.00038 -0.00043 -0.00043 -0.00039 -0.00044 -0.00044 -0.00040 0.00012 0.00014 0.00012 0.00017 0.00019 0.00017 0.00011 0.00013 0.00011 0.00005 0.00007 0.00009 0.00008 0.00011 0.00012 0.00004 0.00006 0.00008 -0.00036 -0.00027 -0.00029 -0.00021 -0.00031 -0.00023 0.00012 0.00011 -0.00007 -0.00007 0.00007 0.00008 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00010 0.00000 -0.00005 -0.00003 0.00004 0.00005 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00005 -0.00004 -0.00004 0.00006 -0.00004 -0.00009 -0.00016 -0.00005 0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00003 0.00004 -0.00002 -0.00011 0.00009 -0.00003 0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00005 0.00005 0.00006 -0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00006 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00008 0.00020 0.00017 -0.00009 -0.00003 -0.00006 -0.00032 -0.00027 -0.00029 -0.00003 -0.00013 0.00019 0.00009 -0.00106 -0.00101 -0.00105 -0.00065 -0.00061 -0.00064 0.00001 0.00012 0.00000 0.00010 0.00004 -0.00011 0.00005 -0.00010 0.00004 -0.00006 -0.00002 0.00001 -0.00040 -0.00038 -0.00036 -0.00042 -0.00040 -0.00038 -0.00031 -0.00029 -0.00027 0.00023 0.00024 0.00026 0.00025 0.00027 0.00029 0.00021 0.00023 0.00025 0.00009 0.00008 0.00008 0.00008 0.00006 0.00006 0.00007 0.00006 0.00006 0.00040 0.00045 0.00040 0.00046 0.00038 0.00043 -0.00011 -0.00011 0.00006 0.00005 0.00003 0.00003 -0.00001 0.00000 -0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00012 0.00000 -0.00007 -0.00003 0.00003 0.00017 -0.00001 -0.00004 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00005 -0.00004 -0.00012 -0.00018 -0.00007 -0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00008 0.00001 0.00001 -0.00007 0.00011 -0.00004 0.00005 0.00000 -0.00003 0.00009 -0.00007 0.00011 -0.00005 -0.00002 -0.00006 -0.00003 0.00004 -0.00002 0.00006 -0.00003 -0.00007 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00006 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00010 0.00028 0.00020 -0.00047 -0.00041 -0.00046 -0.00055 -0.00049 -0.00054 -0.00007 -0.00019 0.00000 -0.00012 -0.00040 -0.00043 -0.00042 0.00012 0.00008 0.00009 0.00000 0.00013 -0.00004 0.00009 -0.00007 -0.00005 -0.00003 -0.00001 -0.00001 -0.00013 -0.00001 0.00008 -0.00082 -0.00079 -0.00074 -0.00085 -0.00082 -0.00077 -0.00075 -0.00073 -0.00067 0.00035 0.00038 0.00038 0.00043 0.00046 0.00045 0.00033 0.00036 0.00035 0.00014 0.00015 0.00017 0.00016 0.00017 0.00018 0.00011 0.00012 0.00013 0.00004 0.00018 0.00011 0.00025 0.00007 0.00021 0.00001 0.00000 -0.00001 -0.00002 0.00009 0.00011 -0.00001 0.00001 2.64508 1.88128 2.36385 2.63535 1.87211 2.39450 2.79123 2.59886 1.92655 2.76009 1.92780 1.93186 2.62277 2.74141 1.93656 2.53738 2.59147 2.91425 2.97348 2.09539 2.09299 2.92094 2.09423 2.08939 2.88085 2.09557 2.09068 2.08604 2.73183 2.64261 2.06481 1.90594 1.92521 2.12231 2.07297 2.08197 2.02672 2.01233 2.01515 2.15414 2.13127 1.99768 2.03879 1.98662 1.90682 1.93840 1.86207 1.89488 1.87006 1.94305 1.93036 1.90823 1.91780 1.88750 1.87511 2.01086 1.89044 1.93244 1.90737 1.85643 1.86062 1.97738 1.88031 1.87382 1.93488 1.90566 1.88892 2.13254 1.94501 2.20528 2.06889 2.08132 2.13292 2.07209 2.24102 1.97007 1.95952 2.13948 2.18416 2.08623 2.04882 2.14813 0.01198 3.12656 -3.13991 0.00862 -1.43856 2.69775 0.66685 1.58524 -0.56163 -2.59253 3.13015 -0.02235 0.10694 -3.04556 0.73154 2.87321 -1.37571 -1.70465 0.43702 2.47129 3.13280 0.00246 0.00693 -3.12342 3.14069 -0.00406 -0.01553 3.12291 -3.12484 0.00542 3.13662 -0.01213 -3.00892 1.13682 -0.92453 -0.92976 -3.06720 1.15463 1.12937 -1.00808 -3.06943 1.03435 -1.09825 -3.10062 -1.07010 3.08048 1.07811 -3.08030 1.07028 -0.93209 3.04116 -1.12558 0.95389 -1.09736 1.01909 3.09855 0.94449 3.06093 -1.14279 2.85462 -0.31536 -1.22521 1.88799 0.77446 -2.39552 3.13607 -0.00423 -0.00199 3.14090 -3.13896 0.00126 0.01049 -3.13247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.003705 0.001053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.768353e-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 R31 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 15 16 17 13 30 13 16 31 15 12 14 25 11 26 27 14 15 28 14 16 10 11 18 19 12 20 21 13 22 23 24 17 17 29 1.3997 0.9955 1.2509 1.3946 0.9907 1.2671 1.4771 1.3753 1.0195 1.4606 1.0201 1.0223 1.3879 1.4508 1.0248 1.3428 1.3714 1.5421 1.5734 1.1088 1.1076 1.5457 1.1082 1.1057 1.5245 1.1089 1.1063 1.1039 1.4456 1.3984 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 16 12 12 14 11 11 26 14 14 15 14 10 10 10 11 11 18 9 9 9 12 12 20 6 6 6 9 9 13 5 5 5 10 10 23 1 1 2 5 5 7 4 4 7 3 3 8 15 15 16 1 3 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 31 14 25 25 26 27 27 15 28 28 16 11 18 19 18 19 19 12 20 21 20 21 21 9 13 22 13 22 22 10 23 24 23 24 24 2 11 11 7 8 8 7 17 17 8 17 17 16 29 29 109.2035 110.3083 121.6005 118.7692 119.2904 116.1295 115.3084 115.4636 123.4235 122.1135 114.4575 116.8155 113.8235 109.2573 111.0614 106.6884 108.5731 107.1402 111.3309 110.5986 109.3334 109.8835 108.1406 107.4398 115.2074 108.317 110.7217 109.2879 106.3672 106.6032 113.2969 107.7302 107.3635 110.8642 109.1841 108.2258 122.1852 111.4406 126.3535 118.5387 119.2542 122.2041 118.72 128.4022 112.8775 112.2707 122.5833 125.1447 119.5313 117.3892 123.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 31 31 14 14 14 25 25 25 12 12 25 25 26 26 26 27 27 27 15 15 28 28 14 14 28 28 16 16 14 14 11 11 11 18 18 18 19 19 19 10 10 10 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 6 6 9 9 22 22 4 4 7 7 3 3 8 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 13 13 16 16 12 12 12 12 12 12 14 14 14 14 11 11 11 11 11 11 14 14 14 14 15 15 15 15 14 14 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 2 11 8 17 10 23 24 10 23 24 7 8 7 8 9 13 22 9 13 22 5 8 5 8 4 17 4 17 5 7 3 17 12 20 21 12 20 21 12 20 21 6 13 22 6 13 22 6 13 22 5 23 24 5 23 24 5 23 24 1 2 1 2 1 2 16 29 16 29 15 29 15 0.6885 179.1332 -179.9199 0.4828 -82.3967 154.5937 38.2337 90.8592 -32.1504 -148.5104 179.3486 -1.2697 6.1271 -174.4913 41.937 164.6476 -78.798 -97.6759 25.0348 141.5891 179.4961 0.1337 0.3988 -178.9636 179.9521 -0.2298 -0.8878 178.9303 -179.0396 0.3185 179.7158 -0.6992 -172.3513 65.1807 -52.9297 -53.2224 -175.6904 66.1992 64.751 -57.717 -175.8274 59.2441 -62.9466 -177.674 -61.3368 176.4725 61.745 -176.507 61.3022 -53.4252 174.2379 -64.4996 54.6441 -62.8829 58.3796 177.5233 54.1092 175.3717 -65.4847 163.5551 -18.0793 -70.2057 108.1599 44.3696 -137.2649 179.6829 -0.2421 -0.1136 179.9615 -179.8544 0.0661 0.6013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.12069999999989 AuxInfo=1/0/N:10,9,12,17,11,15,16,13,14,6,5,7,8,4,3,1,2/CRV:4.3,6.3,7.3,8.3,9.3,13.2,14.1,17.1/rA:31OO1OO1NNNN2CCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s5s10;s1s2s11;s5s7s8;s4s7;s3s8;s15s16;s9;s9;s10;s10;s11;s12;s12;s5;s6;s6;s7;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.240053 0.000000 9.089757 7.913219 0.000000 10.546568 8.654335 4.809480 0.000000 6.475560 5.041647 4.646036 4.657227 0.000000 3.375006 3.001328 6.422280 8.732741 5.485327 0.000000 8.461066 6.701851 4.083156 2.262239 2.397717 6.904539 0.000000 7.554292 6.215541 2.261753 4.102724 2.387172 5.476298 2.419340 0.000000 3.377830 3.140686 5.959621 8.049384 3.855772 2.571160 5.897915 4.472743 0.000000 4.239579 3.111577 5.168221 6.596803 2.509999 3.091548 4.443155 3.354156 1.530590 0.000000 2.366856 2.486982 6.850234 8.961922 5.074868 1.481185 6.916522 5.564409 1.543497 2.570165 0.000000 5.411786 4.393018 4.878940 6.011411 1.488291 4.560147 3.767176 2.823697 2.524027 1.535556 3.916132 0.000000 1.372520 1.207401 7.873748 9.238231 5.346373 2.409580 7.197638 6.321006 2.507634 3.064178 1.528591 4.390474 0.000000 7.406187 5.857857 3.512036 3.552313 1.397962 5.808500 1.402201 1.360499 4.606507 3.233427 5.724892 2.497775 6.171268 0.000000 9.659406 7.878912 3.707814 1.210049 3.770071 7.728651 1.478766 2.904502 6.995584 5.594553 7.948417 5.011946 8.351446 2.514491 0.000000 8.772707 7.368430 1.359581 3.602666 3.627530 6.388827 2.730033 1.386482 5.724235 4.647903 6.697225 4.209502 7.504476 2.336753 2.436316 0.000000 9.731335 8.119016 2.417216 2.410056 4.188346 7.427362 2.437020 2.457570 6.843673 5.607942 7.777017 5.118947 8.421354 2.794133 1.427748 1.380497 0.000000 4.219135 4.184604 5.460111 8.184601 4.186426 2.878563 6.099589 4.297545 1.110155 2.171970 2.171191 2.812513 3.463006 4.729661 7.055616 5.452263 6.696439 0.000000 3.246830 3.395706 6.746955 8.593428 4.104629 3.495092 6.366185 5.120105 1.109358 2.180467 2.174500 2.699292 2.727404 5.092807 7.576150 6.443343 7.532522 1.764923 0.000000 3.883593 2.316537 5.961786 6.689374 2.756691 3.280061 4.580729 4.037147 2.181156 1.111438 2.754503 2.190881 2.656346 3.606167 5.820903 5.285530 6.057041 3.094499 2.613081 0.000000 4.844937 3.559603 4.378445 6.121791 2.755081 2.842921 4.141434 2.814337 2.177992 1.111037 2.881260 2.169157 3.564791 2.973542 5.077985 3.941645 4.924745 2.480957 3.097108 1.772876 0.000000 2.350654 3.327552 7.535151 9.982124 5.992894 2.114380 7.917025 6.405282 2.185446 3.527598 1.130171 4.706633 2.168114 6.666893 8.932968 7.521034 8.677935 2.465258 2.496898 3.807512 3.870562 0.000000 5.277194 4.498550 5.900896 6.737941 2.099985 5.124256 4.487445 3.845499 2.791046 2.200287 4.194618 1.113457 4.464636 3.360944 5.824922 5.216921 6.061376 3.206663 2.501255 2.574365 3.108143 4.861987 0.000000 6.003887 5.231048 4.282390 6.183786 2.132590 4.819775 4.052816 2.533465 2.774264 2.190460 4.253331 1.118588 5.038737 2.687231 5.089877 3.844760 4.929517 2.601785 3.005230 3.118540 2.528295 4.886976 1.796117 0.000000 6.404446 4.799652 5.515408 4.751350 1.020975 5.780778 2.594053 3.265402 4.253405 2.867666 5.323607 2.130208 5.301518 2.078094 4.065874 4.404618 4.754557 4.795823 4.404703 2.705087 3.232080 6.294161 2.407827 3.016062 0.000000 4.181421 3.974914 5.936158 8.787561 5.703319 1.016686 7.023640 5.306621 2.816099 3.418197 2.071675 4.735933 3.316439 5.870010 7.721114 6.107551 7.237316 2.716178 3.804439 3.879114 3.000824 2.411178 5.393426 4.761320 6.156403 0.000000 3.855269 2.823319 5.965016 7.894588 4.960369 1.018642 6.153125 4.934420 2.812589 2.787219 2.083028 4.278329 2.651526 5.173810 6.943105 5.795503 6.718548 3.237267 3.802977 2.831192 2.322784 2.985286 4.960505 4.652651 5.193606 1.642899 0.000000 8.593190 6.755372 5.106399 2.443180 2.617210 7.380636 1.024102 3.345768 6.292895 4.803279 7.289326 4.096311 7.371786 2.126263 2.144334 3.753600 3.356971 6.635450 6.647228 4.738141 4.669458 8.316442 4.622959 4.572344 2.425501 7.618695 6.609394 0.000000 10.698067 9.081643 2.742944 2.716235 5.272209 8.232131 3.419230 3.445182 7.810947 6.620583 8.689114 6.176986 9.377890 3.878639 2.141402 2.174779 1.084550 7.601588 8.538938 7.080304 5.871915 9.567906 7.127964 5.925862 5.823873 7.975661 7.520597 4.254423 0.000000 0.995313 2.377211 9.836824 10.924639 6.930189 4.165998 8.872689 8.198365 4.202908 4.869112 3.270832 5.991657 1.986234 7.916591 10.112696 9.425513 10.300393 5.121702 3.996850 4.321633 5.505752 3.343503 5.777100 6.695543 6.719325 5.045161 4.512449 8.901431 11.280430 0.000000 10.013702 8.788458 0.999840 4.875559 5.509714 7.235015 4.607593 3.142304 6.931914 6.125766 7.762069 5.848650 8.781149 4.280876 3.917762 1.958215 2.499803 6.423271 7.739320 6.876565 5.291797 8.442697 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85941 0.95364 0.87142 1.05971 1.17777 1.22565 0.26385 0.39151 0.47456 1.13245 0.85922 0.97398 0.82454 1.25123 1.10202 1.06178 0.41636 0.21340 0.37935 1.13231 0.85939 0.95453 0.88263 1.16317 1.14008 1.15838 0.36843 0.36088 0.36332 1.13240 0.85928 0.96894 0.82899 1.16149 1.10163 1.16064 0.33286 0.28204 0.40243 1.15918 0.83115 0.82462 0.73003 0.99637 0.99183 1.10919 0.18820 0.16201 0.34753 1.15939 0.83101 0.84401 0.78838 1.11961 0.97480 0.96845 0.41333 0.17793 0.27470 1.15924 0.83102 0.83102 0.74948 1.00275 1.01306 1.07839 0.18726 0.24494 0.35628 1.15965 0.83043 0.87776 0.72999 1.02393 1.01217 0.92578 0.20687 0.18319 0.12771 1.17429 0.81418 0.72386 0.62954 0.87077 0.89774 0.89810 0.07126 0.17391 0.15793 1.17424 0.81423 0.72099 0.62125 0.87805 0.90644 0.89351 0.08059 0.15112 0.13389 1.17435 0.81411 0.72872 0.62464 0.90896 0.88184 0.80376 0.10340 0.16603 0.03048 1.17435 0.81421 0.73157 0.66142 0.81833 0.87876 0.92138 0.08035 0.17432 0.15976 1.17463 0.81383 0.81466 0.21835 0.79792 0.92157 0.73055 0.07989 0.10368 0.16935 1.17445 0.81447 0.78311 0.20568 0.83483 0.85263 0.82816 0.03719 0.16430 0.08902 1.17453 0.81404 0.79593 0.17953 0.79782 0.89861 0.81381 0.07723 0.10606 0.13744 1.17445 0.81413 0.78936 0.22921 0.90316 0.81675 0.80308 0.11325 0.07644 0.07724 1.17414 0.81430 0.73470 0.49588 0.91688 0.88439 0.90638 0.17085 0.12878 0.27394 0.51167 0.25527 0.51183 0.28466 0.50851 0.24874 0.50952 0.26243 0.50408 0.22970 0.51204 0.26827 0.50282 0.24617 0.49866 0.20899 0.50814 0.21584 0.50580 0.20974 0.48756 0.19305 0.50992 0.24745 0.47229 0.15519 0.47702 0.15683 -2.4479 -1.6844 1.7759 3.4617 -112.8658 -103.7244 -93.0894 -13.5350 -15.0094 9.7696 -9.6393 -0.4979 10.1372 -13.5350 -15.0094 9.7696 -71.5064 -20.2658 46.3458 -18.2520 -73.5599 25.1007 49.2854 -6.0283 22.0849 15.6113 -6699.7594 -852.3829 -700.1048 -946.5958 -421.1030 -169.9530 -69.5136 -86.0059 -65.5124 -1330.0893 -1181.8944 -208.1219 116.0725 9.1915 -82.1601 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 0 228.12069999999989 AuxInfo=1/0/N:10,9,12,17,11,15,16,13,14,6,5,7,8,4,3,1,2/CRV:4.3,6.3,7.3,8.3,9.3,13.2,14.1,17.1/rA:31OO1OO1NNNN2CCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s5s10;s1s2s11;s5s7s8;s4s7;s3s8;s15s16;s9;s9;s10;s10;s11;s12;s12;s5;s6;s6;s7;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321480 0.000000 8.593974 7.671594 0.000000 10.276551 9.163828 4.881824 0.000000 6.060907 5.734795 4.641156 4.714470 0.000000 3.648440 2.776199 5.804049 8.699518 5.423989 0.000000 8.110203 7.274633 4.091736 2.340294 2.375173 6.841550 0.000000 7.096161 6.382072 2.296756 4.165587 2.345031 5.136197 2.390755 0.000000 3.020759 3.451546 5.848770 8.151745 3.875889 2.562487 5.931180 4.422251 0.000000 3.769548 3.540662 5.162332 6.738483 2.525245 3.126170 4.512808 3.368675 1.542138 0.000000 2.417310 2.479838 6.494269 9.035950 5.123338 1.460564 6.952172 5.398835 1.573410 2.610357 0.000000 4.984086 5.043130 4.889137 6.073563 1.477071 4.502674 3.747807 2.806878 2.549811 1.545703 3.969871 0.000000 1.399738 1.250890 7.529268 9.390745 5.505104 2.420098 7.330672 6.200169 2.526723 3.082773 1.524496 4.534890 0.000000 7.010316 6.349147 3.531691 3.623113 1.375255 5.677020 1.387916 1.342758 4.623416 3.292115 5.715317 2.490359 6.242232 0.000000 9.273299 8.231758 3.756296 1.267122 3.733634 7.562633 1.450753 2.903590 6.999809 5.644050 7.901422 4.989316 8.367622 2.499837 0.000000 8.285851 7.351010 1.394583 3.663454 3.579008 5.935974 2.701539 1.371361 5.634281 4.636005 6.445288 4.178164 7.281199 2.311930 2.457262 0.000000 9.295516 8.214133 2.449664 2.443575 4.157637 7.085147 2.413523 2.458456 6.803105 5.634159 7.607061 5.105253 8.285837 2.782665 1.445604 1.398405 0.000000 3.967775 4.387494 5.330711 8.190944 4.094689 2.801346 6.024275 4.187093 1.108839 2.176156 2.169599 2.732306 3.462288 4.649536 6.976992 5.317223 6.597906 0.000000 2.701829 3.833853 6.773885 8.793466 4.246498 3.480201 6.497227 5.195003 1.107585 2.198310 2.193741 2.852004 2.761455 5.219808 7.681726 6.480820 7.609680 1.783300 0.000000 3.376782 3.036242 6.011440 6.931918 2.814548 3.544675 4.748129 4.106962 2.192908 1.108211 2.913193 2.186897 2.797040 3.735944 5.960783 5.340807 6.163860 3.101153 2.535401 0.000000 4.378252 3.584377 4.377895 6.239935 2.719274 2.749701 4.188890 2.833469 2.174774 1.105655 2.796475 2.162378 3.382609 3.014361 5.114951 3.930017 4.942486 2.544280 3.102645 1.784672 0.000000 2.526662 3.223055 7.193645 10.024073 5.993766 2.123477 7.910386 6.233373 2.165340 3.523621 1.108933 4.712137 2.126018 6.623091 8.860346 7.271258 8.500694 2.459526 2.432032 3.871578 3.805135 0.000000 4.895153 5.388125 5.909966 6.779046 2.097870 5.160709 4.448175 3.818611 2.847285 2.198024 4.345941 1.106347 4.759983 3.337176 5.781595 5.179105 6.036626 3.126387 2.704164 2.528231 3.091055 4.947275 0.000000 5.560200 5.674178 4.284200 6.198851 2.091291 4.580192 3.978403 2.490176 2.741383 2.174658 4.182259 1.103884 5.061966 2.632432 5.029994 3.792089 4.887526 2.457671 3.147001 3.093044 2.521207 4.789965 1.790672 0.000000 6.242424 5.959148 5.547212 4.778035 1.019491 6.084598 2.560915 3.261694 4.462243 3.082801 5.673000 2.161154 5.814137 2.074263 4.010276 4.383577 4.729121 4.846785 4.668991 3.020470 3.411140 6.558284 2.371899 2.965027 0.000000 4.494957 3.750082 5.029523 8.392297 5.326548 1.020135 6.601866 4.651085 2.753493 3.276843 2.118087 4.423284 3.346166 5.402868 7.207248 5.340129 6.568299 2.596433 3.769491 3.953712 2.751563 2.616423 5.186313 4.267312 6.113989 0.000000 3.864958 2.346404 5.863256 8.352657 5.412358 1.022284 6.617992 5.157137 3.134508 3.269159 2.110662 4.720949 2.484670 5.591006 7.290254 5.878880 6.890347 3.557224 4.051719 3.461718 2.715979 2.945493 5.442341 4.954247 5.990271 1.726985 0.000000 8.299257 7.528186 5.116268 2.490369 2.611975 7.436512 1.024781 3.321118 6.366753 4.893866 7.418031 4.086213 7.627485 2.118651 2.094255 3.726097 3.326802 6.584588 6.809148 4.931255 4.726992 8.390457 4.590309 4.504969 2.379076 7.305218 7.170266 0.000000 10.253969 9.069695 2.758029 2.735461 5.250246 7.830858 3.410677 3.449722 7.757247 6.641853 8.476027 6.168646 9.187895 3.875202 2.176445 2.194841 1.092644 7.498649 8.606098 7.184356 5.882800 9.351944 7.111717 5.891799 5.807114 7.258004 7.611305 4.237910 0.000000 0.995538 2.396452 9.293244 10.616537 6.526428 4.367235 8.504473 7.716301 3.885713 4.391302 3.283894 5.593958 1.966486 7.508245 9.688274 8.897618 9.816896 4.891040 3.554539 3.779584 4.977648 3.469161 5.459651 6.288509 6.575249 5.281409 4.396258 8.599730 10.779597 0.000000 9.512858 8.476396 0.990682 4.903964 5.480059 6.602112 4.584880 3.151370 6.814611 6.108452 7.389755 5.840818 8.404825 4.271657 3.938820 1.971126 2.503945 6.296552 7.755357 6.917031 5.279313 8.087932 6.858855 5.254008 6.333704 5.813467 6.602498 5.595612 2.390841 10.194255 0.000000 0.8804507 0.1783266 0.1668895 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= 192 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7345 LenP2D= 23858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.21D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -869.766786539156 -869.881529183258 -0.114742644102 -869.981762213391 -0.100233030133 -868.368535436632 1.613226776759 -870.021673235748 -1.653137799115 -870.129867162718 -0.108193926971 -870.148447811579 -0.018580648861 -870.195815778281 -0.047367966702 -870.199014339755 -0.003198561474 -870.199425912017 -0.000411572261 -870.199446960762 -0.000021048745 -870.199547678521 -0.000100717760 -870.199546447911 0.000001230610 -870.199548554057 -0.000002106146 -870.199548625476 -0.000000071418 -870.199548708153 -0.000000082678 -870.199548709511 -0.000000001358 -870.199548709812 -0.000000000301 -870.199548709815 -0.000000000003 -870.199548709790 0.000000000025 -870.199548710 20 8.667776220171e+02 -4.409295450956e+03 1.485730393330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.63096627e-01 -6.62702843e-01 6.98704306e-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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027425776 -0.012219295 0.006910418 0.036387127 0.060662151 -0.004537614 0.009249348 -0.021338494 -0.019746381 0.063567057 0.056640910 -0.001538016 0.003809784 -0.009066509 -0.015304219 0.001344765 -0.001356649 0.004021145 -0.015297333 -0.027137728 -0.008802900 0.002912193 0.013805331 0.010329299 0.001782571 -0.006606624 0.003849219 0.002379980 0.005629269 -0.003271236 -0.012679472 -0.007895509 -0.005982411 0.006774932 -0.004316385 0.005269938 -0.026176065 -0.052663435 0.000645849 0.004011424 -0.000456109 0.002490336 -0.059230561 -0.029075973 0.015042337 -0.020736654 0.010196995 0.018216496 0.007891007 0.001470811 -0.003327947 -0.000229392 0.000737671 -0.001423793 -0.000881851 0.001219182 0.000804983 0.001220158 -0.003221519 0.002413128 0.000901691 -0.002013506 0.003567039 0.009709984 0.013937731 0.000403091 0.000255764 0.000445398 -0.004051314 -0.000359852 0.010508676 0.000042254 0.002564489 0.001832390 0.002540770 -0.000153129 -0.011339927 -0.006297999 0.003378938 0.011249918 -0.001416606 0.003216003 0.000153054 -0.000837183 0.004571106 -0.001959077 -0.003989076 0.003971101 0.001722960 -0.000378708 -0.006729338 0.000454293 0.004359102 0.063567057 0.016797521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -870.219074736350 -870.219095997836 -0.000021261485 -870.219095862627 0.000000135209 -870.219096109163 -0.000000246536 -870.219096114438 -0.000000005275 -870.219096124444 -0.000000010007 -870.219096124703 -0.000000000258 -870.219096124731 -0.000000000028 -870.219096124734 -0.000000000003 -870.219096125 9 8.663291469610e+02 -4.404415498691e+03 1.483525131877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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 V V V V V V V V V V V V V V V V V V V V V -18.822475 -18.808136 -18.779079 -18.730235 -14.059064 -14.052442 -14.002622 -13.973713 -10.046462 -10.039895 -10.014786 -10.008897 -9.956408 -9.949874 -9.911695 -9.907581 -9.904524 -1.028707 -0.995374 -0.959352 -0.948721 -0.927396 -0.859601 -0.834489 -0.814523 -0.729737 -0.708618 -0.675857 -0.636663 -0.624284 -0.584064 -0.558100 -0.549088 -0.534348 -0.526466 -0.485918 -0.476621 -0.465274 -0.446414 -0.435053 -0.430979 -0.423711 -0.415058 -0.401660 -0.387716 -0.383763 -0.379198 -0.360368 -0.356838 -0.354284 -0.349212 -0.336116 -0.328674 -0.321091 -0.314944 -0.304026 -0.286737 -0.250114 -0.245038 -0.241956 -0.236705 -0.207696 -0.195640 -0.179304 -0.061610 -0.059102 -0.028922 0.015458 0.026217 0.030263 0.064197 0.066228 0.078412 0.080431 0.096390 0.100127 0.112729 0.114015 0.126861 0.133364 0.141511 0.145595 0.155829 0.167017 0.169263 0.174127 0.183482 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41.525203 41.575952 29.116076 29.116395 29.117060 29.117759 22.043974 22.045987 22.044881 22.049095 15.957011 15.958853 15.958125 15.958447 15.958997 15.958828 15.957610 15.953874 15.957264 2.508976 2.498690 2.114313 2.848266 2.331042 1.990835 2.174675 1.758171 1.557517 1.767564 1.656773 1.714246 1.710406 1.821327 1.639708 1.536438 1.584199 1.731129 1.570561 1.293208 1.751102 1.457923 1.724261 1.215866 1.528452 1.522062 1.589644 1.450671 1.618646 1.520496 1.543658 1.750820 2.097241 1.754922 1.659513 2.348938 1.507515 1.418375 1.158536 2.346715 2.034012 2.392053 1.911374 1.936558 2.410290 1.772497 1.664154 2.294251 2.003075 2.118724 1.336742 1.551838 1.440025 1.305518 1.430658 2.038143 1.825785 1.408607 1.207686 1.616343 1.717988 1.985127 1.402784 1.918845 1.486175 1.558138 1.755741 1.607566 1.512826 1.795722 1.493887 1.565066 1.625397 1.544387 1.662180 1.944222 1.824274 1.427776 1.663945 1.761770 1.517949 1.515345 1.512156 1.631774 1.486012 1.529362 1.710626 1.659817 1.751912 1.714997 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O O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.409845 -0.214326 -0.383132 -0.230707 -0.340111 -0.551622 -0.453430 -0.077463 -0.411579 -0.374307 -0.236278 -0.414464 0.175575 0.216154 0.205009 0.202926 -0.500246 0.233062 0.203516 0.242758 0.228047 0.266221 0.219692 0.251015 0.292346 0.276025 0.284462 0.319398 0.242631 0.372520 0.366152 0.00000 -14.05244 -14.00262 -13.97371 -10.04646 -10.03989 -10.01479 -10.00890 -9.95641 -9.94987 -9.91169 -9.90758 -9.90452 -1.02871 -0.99537 -0.95935 -0.94872 -0.92740 -0.85960 -0.83449 -0.81452 -0.72974 -0.70862 -0.67586 -0.63666 -0.62428 -0.58406 -0.55810 -0.54909 -0.53435 -0.52647 -0.48592 -0.47662 -0.46527 -0.44641 -0.43505 -0.43098 -0.42371 -0.41506 -0.40166 -0.38772 -0.38376 -0.37920 -0.36037 -0.35684 -0.35428 -0.34921 -0.33612 -0.32867 -0.32109 -0.31494 -0.30403 -0.28674 -0.25011 -0.24504 -0.24196 -0.23670 -0.20770 -0.19564 -0.17930 -0.06161 -0.05910 -0.02892 0.01546 0.02622 0.03026 0.06420 0.06623 0.07841 0.08043 0.09639 0.10013 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82247 -18.80814 -18.77908 -18.73023 -14.05906 -14.05244 -14.00262 -13.97371 -10.04646 -10.03989 -10.01479 -10.00890 -9.95641 -9.94987 -9.91169 -9.90758 -9.90452 -1.02871 -0.99537 -0.95935 -0.94872 -0.92740 -0.85960 -0.83449 -0.81452 -0.72974 -0.70862 -0.67586 -0.63666 -0.62428 -0.58406 -0.55810 -0.54909 -0.53435 -0.52647 -0.48592 -0.47662 -0.46527 -0.44641 -0.43505 -0.43098 -0.42371 -0.41506 -0.40166 -0.38772 -0.38376 -0.37920 -0.36037 -0.35684 -0.35428 -0.34921 -0.33612 -0.32867 -0.32109 -0.31494 -0.30403 -0.28674 -0.25011 -0.24504 -0.24196 -0.23670 -0.20770 -0.19564 -0.17930 -0.06161 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1.3606444 @ -0.000005125 -0.000004017 0.000003838 -0.000008361 0.000005354 -0.000010912 0.000003020 0.000009768 0.000004223 -0.000015496 -0.000011448 -0.000010608 -0.000018688 -0.000008835 0.000007445 -0.000020814 -0.000018602 -0.000019057 0.000025258 -0.000006932 -0.000025632 0.000006830 0.000010825 0.000025878 0.000021331 -0.000023642 0.000079188 0.000007338 0.000000560 0.000006014 -0.000030774 0.000016332 -0.000036640 0.000009641 0.000007793 0.000005021 0.000022808 -0.000021420 0.000011764 0.000019676 0.000002302 -0.000037670 -0.000017482 0.000030121 0.000025603 -0.000032018 -0.000010391 -0.000005605 0.000006445 0.000002538 -0.000000594 0.000006792 0.000007671 -0.000006382 0.000002814 0.000005924 -0.000011450 0.000005476 0.000005527 -0.000004378 -0.000005934 0.000000139 -0.000001429 0.000003256 -0.000004050 0.000008285 -0.000003871 0.000003609 -0.000003839 0.000006314 0.000001838 -0.000000284 0.000008396 0.000003535 -0.000012840 0.000005050 -0.000004806 0.000008906 -0.000002575 0.000002068 0.000008045 -0.000001309 0.000006260 -0.000005810 -0.000000053 -0.000003436 -0.000006214 0.000002312 -0.000001488 -0.000003628 -0.000000259 -0.000003095 0.000008762 228.12069999999989 AuxInfo=1/0/N:10,9,12,17,11,15,16,13,14,6,5,7,8,4,3,1,2/CRV:4.3,6.3,7.3,8.3,9.3,13.2,14.1,17.1/rA:31OO1OO1NNNN2CCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s5s10;s1s2s11;s5s7s8;s4s7;s3s8;s15s16;s9;s9;s10;s10;s11;s12;s12;s5;s6;s6;s7;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000280770 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.12069999999989 0 1 AuxInfo=1/0/N:10,9,12,17,11,15,16,13,14,6,5,7,8,4,3,1,2/CRV:4.3,6.3,7.3,8.3,9.3,13.2,14.1,17.1/rA:31OO1OO1NNNN2CCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s5s10;s1s2s11;s5s7s8;s4s7;s3s8;s15s16;s9;s9;s10;s10;s11;s12;s12;s5;s6;s6;s7;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28977.inp" -scrdir="/scratch/" chk=000280770-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 000280770 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000242 0.000049 0.092995 0.031002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.271498e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1184.3421235609 198 464 198 64 64 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 31 31 31 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 0 228.12069999999989 AuxInfo=1/0/N:10,9,12,17,11,15,16,13,14,6,5,7,8,4,3,1,2/CRV:4.3,6.3,7.3,8.3,9.3,13.2,14.1,17.1/rA:31OO1OO1NNNN2CCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s5s10;s1s2s11;s5s7s8;s4s7;s3s8;s15s16;s9;s9;s10;s10;s11;s12;s12;s5;s6;s6;s7;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321481 0.000000 8.593974 7.671594 0.000000 10.276550 9.163827 4.881824 0.000000 6.060907 5.734795 4.641157 4.714470 0.000000 3.648439 2.776199 5.804049 8.699517 5.423989 0.000000 8.110202 7.274633 4.091737 2.340293 2.375173 6.841550 0.000000 7.096161 6.382072 2.296756 4.165587 2.345031 5.136197 2.390755 0.000000 3.020759 3.451547 5.848771 8.151745 3.875889 2.562487 5.931181 4.422252 0.000000 3.769548 3.540663 5.162332 6.738482 2.525245 3.126170 4.512807 3.368675 1.542139 0.000000 2.417310 2.479839 6.494269 9.035949 5.123338 1.460564 6.952172 5.398834 1.573409 2.610357 0.000000 4.984086 5.043130 4.889137 6.073563 1.477071 4.502673 3.747808 2.806879 2.549811 1.545703 3.969870 0.000000 1.399738 1.250891 7.529268 9.390744 5.505104 2.420097 7.330672 6.200169 2.526723 3.082773 1.524496 4.534889 0.000000 7.010316 6.349147 3.531691 3.623113 1.375255 5.677020 1.387917 1.342758 4.623416 3.292114 5.715316 2.490359 6.242232 0.000000 9.273299 8.231758 3.756297 1.267121 3.733634 7.562632 1.450752 2.903590 6.999810 5.644050 7.901421 4.989316 8.367622 2.499837 0.000000 8.285850 7.351010 1.394583 3.663455 3.579009 5.935973 2.701539 1.371360 5.634281 4.636005 6.445287 4.178163 7.281199 2.311930 2.457263 0.000000 9.295517 8.214134 2.449664 2.443575 4.157637 7.085147 2.413523 2.458456 6.803106 5.634159 7.607061 5.105253 8.285837 2.782665 1.445605 1.398406 0.000000 3.967774 4.387494 5.330712 8.190943 4.094689 2.801345 6.024275 4.187093 1.108838 2.176156 2.169598 2.732305 3.462288 4.649536 6.976992 5.317223 6.597907 0.000000 2.701829 3.833853 6.773885 8.793466 4.246498 3.480201 6.497227 5.195003 1.107584 2.198311 2.193741 2.852003 2.761455 5.219808 7.681726 6.480820 7.609680 1.783299 0.000000 3.376782 3.036242 6.011440 6.931918 2.814548 3.544675 4.748129 4.106962 2.192908 1.108211 2.913193 2.186897 2.797040 3.735943 5.960782 5.340807 6.163860 3.101153 2.535402 0.000000 4.378252 3.584377 4.377896 6.239935 2.719275 2.749700 4.188891 2.833470 2.174774 1.105655 2.796474 2.162378 3.382609 3.014361 5.114951 3.930017 4.942487 2.544280 3.102645 1.784672 0.000000 2.526662 3.223055 7.193645 10.024073 5.993766 2.123477 7.910387 6.233373 2.165340 3.523622 1.108934 4.712137 2.126018 6.623091 8.860346 7.271257 8.500694 2.459526 2.432032 3.871579 3.805135 0.000000 4.895152 5.388125 5.909967 6.779046 2.097870 5.160709 4.448175 3.818612 2.847285 2.198024 4.345940 1.106348 4.759983 3.337176 5.781596 5.179105 6.036627 3.126386 2.704164 2.528231 3.091055 4.947275 0.000000 5.560200 5.674178 4.284200 6.198850 2.091291 4.580192 3.978403 2.490177 2.741384 2.174658 4.182259 1.103884 5.061965 2.632432 5.029994 3.792089 4.887527 2.457672 3.147001 3.093044 2.521208 4.789966 1.790672 0.000000 6.242424 5.959149 5.547212 4.778034 1.019490 6.084598 2.560915 3.261694 4.462244 3.082801 5.673000 2.161154 5.814137 2.074262 4.010275 4.383577 4.729122 4.846785 4.668991 3.020470 3.411141 6.558284 2.371899 2.965027 0.000000 4.494956 3.750082 5.029523 8.392297 5.326548 1.020134 6.601866 4.651085 2.753493 3.276843 2.118086 4.423283 3.346166 5.402867 7.207248 5.340128 6.568299 2.596433 3.769491 3.953711 2.751562 2.616423 5.186313 4.267313 6.113989 0.000000 3.864958 2.346404 5.863256 8.352657 5.412359 1.022284 6.617993 5.157137 3.134508 3.269160 2.110662 4.720948 2.484671 5.591006 7.290254 5.878879 6.890347 3.557224 4.051719 3.461718 2.715979 2.945493 5.442341 4.954248 5.990271 1.726984 0.000000 8.299257 7.528186 5.116269 2.490368 2.611975 7.436512 1.024781 3.321118 6.366754 4.893866 7.418031 4.086214 7.627485 2.118652 2.094255 3.726097 3.326802 6.584588 6.809149 4.931255 4.726993 8.390458 4.590310 4.504970 2.379076 7.305218 7.170266 0.000000 10.253969 9.069696 2.758029 2.735461 5.250247 7.830858 3.410677 3.449722 7.757248 6.641853 8.476027 6.168646 9.187896 3.875202 2.176445 2.194842 1.092643 7.498650 8.606098 7.184356 5.882800 9.351944 7.111718 5.891800 5.807114 7.258005 7.611305 4.237909 0.000000 0.995538 2.396453 9.293244 10.616536 6.526428 4.367234 8.504473 7.716301 3.885712 4.391302 3.283893 5.593957 1.966486 7.508244 9.688274 8.897617 9.816896 4.891039 3.554539 3.779584 4.977647 3.469161 5.459651 6.288508 6.575249 5.281408 4.396258 8.599731 10.779597 0.000000 9.512858 8.476396 0.990682 4.903964 5.480059 6.602112 4.584880 3.151369 6.814611 6.108451 7.389755 5.840817 8.404824 4.271657 3.938820 1.971125 2.503945 6.296552 7.755357 6.917031 5.279313 8.087932 6.858855 5.254007 6.333703 5.813467 6.602498 5.595612 2.390841 10.194255 0.000000 C9H14N4O4 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 0 228.12069999999989 AuxInfo=1/0/N:10,9,12,17,11,15,16,13,14,6,5,7,8,4,3,1,2/CRV:4.3,6.3,7.3,8.3,9.3,13.2,14.1,17.1/rA:31OO1OO1NNNN2CCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s5s10;s1s2s11;s5s7s8;s4s7;s3s8;s15s16;s9;s9;s10;s10;s11;s12;s12;s5;s6;s6;s7;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8804506 0.1783266 0.1668895 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= 8515 NPrTT= 43764 LenC2= 7345 LenP2D= 23858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.21D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -869.774570258468 -869.788688513774 -0.014118255306 -869.646201304474 0.142487209300 -869.704966467671 -0.058765163198 -870.192199447240 -0.487232979568 -870.205744579796 -0.013545132556 -870.217656549303 -0.011911969507 -870.218769442397 -0.001112893094 -870.218862877431 -0.000093435034 -870.218880377279 -0.000017499848 -870.218881825740 -0.000001448461 -870.219119614056 -0.000237788316 -870.219118882536 0.000000731520 -870.219120039926 -0.000001157390 -870.219120100022 -0.000000060096 -870.219120138161 -0.000000038139 -870.219120140094 -0.000000001933 -870.219120140264 -0.000000000170 -870.219120140257 0.000000000007 -870.219120140278 -0.000000000021 -870.219120140 20 8.663290367471e+02 -4.404415359508e+03 1.483525079059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024009. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.93D-15 1.04D-09 XBig12= 2.81D+02 1.08D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.93D-15 1.04D-09 XBig12= 1.22D+02 2.88D+00. 93 vectors produced by pass 2 Test12= 8.93D-15 1.04D-09 XBig12= 4.58D-01 8.27D-02. 93 vectors produced by pass 3 Test12= 8.93D-15 1.04D-09 XBig12= 3.25D-04 1.60D-03. 67 vectors produced by pass 4 Test12= 8.93D-15 1.04D-09 XBig12= 9.19D-08 2.86D-05. 8 vectors produced by pass 5 Test12= 8.93D-15 1.04D-09 XBig12= 7.30D-12 2.60D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.04D-09 XBig12= 1.36D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 449 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.165 10.867 143.312 26.459 -3.794 107.097 285.110 3.546 277.154 79.900 -20.920 206.368 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1735.600S 2018-03-24T11:49:09.000+01:00 -18.82248 -18.80815 -18.77908 -18.73024 -14.05906 -14.05246 -14.00263 -13.97371 -10.04646 -10.03990 -10.01480 -10.00890 -9.95640 -9.94987 -9.91169 -9.90759 -9.90451 -1.02871 -0.99538 -0.95935 -0.94872 -0.92740 -0.85961 -0.83449 -0.81452 -0.72973 -0.70862 -0.67585 -0.63666 -0.62429 -0.58406 -0.55810 -0.54909 -0.53435 -0.52647 -0.48592 -0.47662 -0.46528 -0.44641 -0.43505 -0.43098 -0.42371 -0.41506 -0.40166 -0.38772 -0.38376 -0.37920 -0.36037 -0.35684 -0.35428 -0.34921 -0.33612 -0.32868 -0.32109 -0.31494 -0.30402 -0.28674 -0.25012 -0.24504 -0.24196 -0.23671 -0.20769 -0.19564 -0.17930 -0.06160 -0.05910 -0.02892 0.01546 0.02622 0.03026 0.06421 0.06623 0.07841 0.08044 0.09639 0.10014 0.11272 0.11401 0.12686 0.13337 0.14152 0.14560 0.15583 0.16702 0.16927 0.17414 0.18348 0.18776 0.19624 0.20159 0.21156 0.21938 0.22306 0.24049 0.24167 0.25466 0.26142 0.26998 0.28974 0.29633 0.30659 0.30824 0.32321 0.33115 0.33266 0.33980 0.34393 0.35233 0.36772 0.37898 0.38568 0.39080 0.39397 0.40568 0.41303 0.41354 0.42544 0.43945 0.44998 0.45956 0.46346 0.47283 0.48071 0.50171 0.52889 0.54118 0.54724 0.55278 0.58669 0.60389 0.60729 0.62024 0.62588 0.65620 0.67123 0.67801 0.69424 0.70492 0.71430 0.71967 0.75988 0.76074 0.77379 0.78050 0.78987 0.79972 0.81303 0.81977 0.83520 0.84796 0.86736 0.89907 0.89989 0.90549 0.92485 0.96073 0.96751 0.98585 0.99867 1.01164 1.02393 1.03500 1.04322 1.06079 1.08081 1.08791 1.11508 1.14510 1.20262 1.25097 1.25530 1.29354 1.34128 1.40315 1.41865 1.44639 1.53073 1.61391 1.66816 1.70394 1.75261 22.30399 22.38850 22.40756 22.48537 22.51842 22.58326 22.63251 22.65944 22.66310 31.43206 31.48563 31.49401 31.53744 41.44932 41.49257 41.52520 41.57595 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 O O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.414319 -0.238299 -0.397615 -0.271043 -0.357002 -0.626319 -0.425839 -0.059284 -0.409428 -0.354994 -0.151168 -0.396583 0.151055 0.228139 0.181957 0.178249 -0.466607 0.222166 0.223069 0.208265 0.242549 0.260160 0.218455 0.251482 0.301423 0.282744 0.312793 0.321255 0.240702 0.379930 0.364111 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N N N C C C C C C C C C -0.034389 -0.238299 -0.033504 -0.271043 -0.055580 -0.030783 -0.104584 -0.059284 0.035806 0.095819 0.108992 0.073354 0.151055 0.228139 0.181957 0.178249 -0.225904 0.00000 -1.02540050e+00 -8.65268355e-01 -1.10982197e+00 1.75164974e+02 1.08671156e+01 1.43311857e+02 2.64585322e+01 -3.79384631e+00 1.07096663e+02 -4.9646 0.0003 0.0005 0.0007 3.0103 8.4848 15.8090 22.8461 33.2311 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4807 22.6794 33.1814 49.4113 65.0105 98.8718 141.3366 171.2431 179.5164 192.5583 207.8960 216.2502 226.2624 276.9842 297.8278 330.8604 352.8260 383.9198 418.4435 438.5326 473.8622 483.1069 498.5390 515.9636 520.5798 573.1232 589.6672 616.7811 633.1141 648.8549 659.3735 697.5735 717.5264 724.9537 749.0129 787.1760 803.3787 849.5853 908.1033 922.3134 932.1130 1001.3894 1041.1293 1047.1686 1053.7238 1066.3117 1102.1611 1143.3160 1172.0055 1187.9458 1197.4662 1204.8411 1214.9604 1233.8779 1261.0516 1269.6608 1291.3858 1303.6966 1311.1802 1361.0752 1373.9189 1387.5827 1390.2141 1447.0826 1454.7575 1461.4689 1475.1271 1522.4856 1542.8766 1595.2015 1608.0126 1660.1534 1668.7963 2969.0546 2981.1466 2986.2135 3005.2660 3033.1230 3055.3448 3080.8853 3179.6392 3498.4781 3508.1605 3517.8691 3576.2734 3577.3847 3638.8139 6.3310 5.6296 8.9753 6.9924 5.0900 3.4219 2.7152 4.0026 5.6299 4.9380 5.1894 1.3369 2.5258 3.2917 3.2773 2.2570 3.4360 1.5909 2.8909 1.1230 3.9237 1.6802 6.8872 7.3365 2.6235 2.6414 6.0157 1.5988 1.7956 3.8283 3.0897 2.3488 4.4692 3.7474 1.2008 2.3982 3.2402 1.7087 3.6781 3.8219 3.9029 2.9659 3.3091 3.4934 1.8897 2.3976 2.7523 1.5707 1.3360 1.8781 2.7182 3.3135 1.5859 1.3404 1.5391 1.5709 1.2438 1.2260 1.1536 1.3506 1.4050 1.9406 1.9676 1.3336 1.9374 1.0916 1.0998 4.0934 3.2821 5.0055 1.3229 7.2495 3.8578 1.0725 1.0682 1.0646 1.0625 1.0981 1.1000 1.1049 1.0932 1.0451 1.0777 1.0640 1.0670 1.0763 1.1003 0.0009 0.0017 0.0058 0.0101 0.0127 0.0197 0.0320 0.0692 0.1069 0.1079 0.1321 0.0368 0.0762 0.1488 0.1713 0.1456 0.2520 0.1382 0.2982 0.1272 0.5191 0.2310 1.0085 1.1507 0.4189 0.5112 1.2324 0.3583 0.4241 0.9496 0.7915 0.6734 1.3557 1.1604 0.3969 0.8756 1.2322 0.7266 1.7871 1.9155 1.9979 1.7523 2.1134 2.2570 1.2362 1.6062 1.9699 1.2097 1.0812 1.5616 2.2964 2.8339 1.3792 1.2023 1.4421 1.4920 1.2221 1.2277 1.1685 1.4741 1.5625 2.2015 2.2405 1.6453 2.4157 1.3737 1.4101 5.5904 4.6033 7.5047 2.0153 11.7721 6.3299 5.5701 5.5931 5.5933 5.6541 5.9523 6.0503 6.1789 6.5117 7.5364 7.8143 7.7583 8.0406 8.1155 8.5839 0.7069 0.1935 0.5207 0.7846 0.4824 0.6452 0.3614 0.1563 1.7163 8.7327 22.3598 37.3351 6.6328 6.0978 7.4704 11.8740 17.5758 42.1490 147.1852 91.1612 40.7416 213.4388 7.4090 2.0069 15.3677 68.3394 15.5334 146.0135 134.9336 5.0090 8.8673 13.9254 29.8429 2.2976 8.3828 94.9002 1.4484 2.3480 12.0424 12.9888 5.2539 50.8162 157.8032 78.8525 104.9657 36.1212 56.3183 9.4574 70.9241 4.2698 41.7516 8.5867 128.4678 23.4632 21.8971 49.9505 29.6034 2.5979 42.0590 0.8925 16.1133 0.3204 13.1725 24.5528 201.6725 3.4642 14.3308 14.1892 138.7687 831.1879 247.8502 571.9792 153.2067 14.8667 16.2849 50.4269 53.6708 6.3197 23.5745 27.2630 1.4779 9.4471 26.2292 29.2652 74.0062 23.4507 15.8963 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.06 0.04 0.15 0.16 0.16 0.05 -0.22 0.01 0.22 -0.01 0.03 -0.04 0.03 -0.06 -0.11 0.15 0.04 -0.17 0.01 -0.02 -0.07 -0.09 -0.03 0.05 0.01 -0.09 -0.07 0.02 -0.08 -0.08 0.08 -0.01 -0.06 0.01 -0.08 -0.10 0.11 0.07 0.05 -0.02 -0.04 -0.04 -0.04 0.01 0.00 -0.14 0.00 0.12 -0.12 0.02 0.10 0.00 -0.14 -0.13 -0.04 -0.11 0.00 0.04 -0.08 -0.07 0.03 -0.08 -0.10 0.05 -0.03 -0.04 0.02 -0.09 -0.08 -0.01 -0.08 -0.11 0.08 -0.08 -0.18 0.18 -0.04 -0.24 0.17 0.10 -0.15 0.06 -0.02 -0.14 -0.16 0.05 0.15 0.07 0.09 0.22 -0.25 0.03 0.26 -0.14 0.23 -0.16 -0.10 -0.08 -0.07 -0.15 -0.01 -0.02 0.08 0.11 -0.07 0.03 -0.09 0.06 0.18 -0.07 0.15 0.05 0.01 0.00 -0.06 -0.05 0.02 0.09 0.00 0.05 0.03 -0.10 0.06 0.11 0.05 0.05 0.01 -0.14 0.07 -0.05 0.05 -0.06 0.01 -0.05 0.03 0.03 0.06 -0.04 -0.08 0.00 -0.02 -0.04 0.06 -0.05 0.17 0.00 0.09 0.05 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