Gaussian 09 GINC-KIMIK2069 CBGUSER 000262559 EM64L-G09RevD.01 7-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 274.12289999999985 0 1 AuxInfo=1/0/N:13,19,17,18,12,20,14,16,15,11,8,10,9,1,2,3,6,7,4,5/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.1,17.1,18.1,19.1,20.1/rA:31OOO1O1O1O1O1NNNCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s11;s8;s2s3s11;s9s14;s14;s16;s17;s10s18s19;s8;s12;s12;s13;s13;s13;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5413.inp" -scrdir="/scratch/" chk=000262559.chk nprocshared=4 mem=3GB #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 000262559 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 13 14 14 16 17 17 18 18 19 19 12 30 15 31 15 9 9 10 10 11 14 21 16 20 12 13 15 22 23 24 25 26 16 17 18 19 27 20 28 20 29 1.4179 0.999 1.3652 1.0022 1.2079 1.2173 1.2305 1.2211 1.2194 1.4812 1.37 1.0627 1.4586 1.4668 1.5685 1.523 1.5516 1.1099 1.1047 1.1047 1.0997 1.0985 1.4399 1.4343 1.4095 1.3706 1.0976 1.3894 1.107 1.4229 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 15 11 11 14 4 4 5 6 6 7 8 8 8 12 12 13 1 1 1 11 11 22 11 11 11 24 24 25 8 8 16 2 2 3 9 9 14 14 14 19 16 16 20 17 17 20 10 10 18 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 31 14 21 21 5 16 16 7 20 20 12 13 15 13 15 15 11 22 23 22 23 23 24 25 26 25 26 26 16 17 17 3 11 11 14 18 18 19 27 27 20 28 28 20 29 29 18 19 19 110.467 112.7197 127.3426 113.6974 118.9582 123.6351 118.1291 118.2355 125.0065 117.327 117.6665 106.9399 114.1752 107.7576 109.0887 106.7717 111.7476 110.5954 103.5819 111.0093 110.9861 110.7578 109.7039 112.2317 111.7367 111.9594 106.9005 106.2313 107.4327 120.2605 122.3029 117.4317 120.8184 112.1839 126.9955 123.4391 116.4448 120.1146 121.7234 119.0408 119.2286 120.4678 119.369 120.1632 120.0234 121.4011 118.5752 120.4322 119.3296 120.238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 31 31 14 14 14 21 21 21 11 11 21 21 4 4 5 5 6 6 7 7 8 8 8 13 13 13 15 15 15 8 8 8 12 12 12 15 15 15 8 8 12 12 13 13 8 8 17 17 8 8 16 16 9 9 14 14 14 14 27 27 16 16 28 28 17 17 29 29 1 1 1 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 15 15 11 11 11 11 11 11 14 14 14 14 16 16 16 16 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 22 23 3 11 12 13 15 12 13 15 16 17 16 17 14 18 14 18 18 19 18 19 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 2 3 2 3 2 3 9 18 9 18 19 27 19 27 20 28 20 28 20 29 20 29 10 19 10 19 10 18 10 18 -69.3768 171.6508 53.9831 -1.5266 178.9784 -170.6144 -49.8536 74.9116 9.8843 130.6452 -104.5897 175.2208 -5.6086 -5.3012 173.8695 -178.6779 0.8763 1.1638 -179.282 -179.9874 0.1756 -0.0211 -179.8581 -46.3623 68.0209 -169.8676 -170.3087 -55.9254 66.186 68.7747 -176.8421 -54.7307 71.8116 -48.2584 -168.8222 -168.6302 71.2999 -49.264 -50.8038 -170.8738 68.5623 -94.7612 85.7819 150.6531 -28.8038 31.4467 -148.0102 -1.0185 179.4429 179.7713 0.2327 -179.3805 -0.3632 -0.1875 178.8298 -179.5728 0.3375 -0.0028 179.9075 -0.0879 179.736 -179.1034 0.7205 179.8842 -0.2803 -0.0254 179.8101 -179.835 0.3277 0.3361 -179.5012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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= 10153 NPrTT= 53103 LenC2= 8894 LenP2D= 29152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.82D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00354 0.00514 0.00733 0.00810 0.01108 0.01163 0.01525 0.01654 0.01718 0.01743 0.01927 0.02048 0.02059 0.02120 0.02163 0.02214 0.02298 0.03506 0.04627 0.05235 0.05438 0.05565 0.05761 0.05875 0.05992 0.08518 0.09820 0.10198 0.11774 0.14061 0.15431 0.15762 0.15947 0.15998 0.16000 0.16018 0.16029 0.16189 0.16467 0.17746 0.18113 0.21819 0.22517 0.22783 0.24131 0.24479 0.24591 0.24994 0.25001 0.25039 0.25198 0.25570 0.27143 0.27566 0.29965 0.31012 0.32595 0.32813 0.32918 0.33192 0.33356 0.33730 0.33768 0.33818 0.33940 0.34404 0.35965 0.36783 0.38059 0.39009 0.41490 0.42642 0.44080 0.45975 0.46934 0.47546 0.48287 0.49571 0.51492 0.57184 0.66891 0.79749 0.90971 0.95161 0.96524 1.00876 RFO step: Lambda=-2.90231154D-07. 1 2 3 0.00108740 0.00000127 0.00000000 0.00000087 0.00000010 0.00000010 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 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 2.74029 1.88364 2.62775 1.88458 2.37008 2.43337 2.47372 2.44749 2.44176 2.79662 2.59344 1.96532 2.77627 2.78138 2.97769 2.91743 2.93325 2.08388 2.09676 2.07704 2.08558 2.08628 2.74494 2.72125 2.66384 2.63109 2.06140 2.64456 2.06547 2.68293 2.06591 1.89439 1.91992 2.23454 2.03018 2.01566 2.13546 2.07793 2.06978 2.16684 2.05218 2.06417 1.83960 1.98386 1.91079 1.88870 1.84007 1.98883 1.96884 1.84149 1.96255 1.89177 1.89515 1.90142 1.97754 1.89928 1.92188 1.89225 1.87466 1.89654 2.12264 2.13537 2.02517 2.12765 1.99051 2.16474 2.13433 2.02233 2.12652 2.13072 2.08201 2.07012 2.08319 2.08983 2.11017 2.09038 2.11634 2.07643 2.08594 2.08694 2.11027 -1.05605 -3.11826 1.09444 -0.00617 -3.12325 -3.11975 -1.05430 1.19186 0.10661 2.17205 -1.86497 3.05165 -0.09370 -0.17411 2.96373 -3.04432 0.09271 0.10223 -3.04393 -3.13829 0.01152 0.00231 -3.13107 -0.78835 1.24417 -2.97586 -2.91654 -0.88402 1.17914 1.23232 -3.01834 -0.95518 1.16005 -0.94623 -3.02327 -3.08616 1.09074 -0.98629 -1.04565 3.13126 1.05422 -1.97168 1.19502 2.34024 -0.77625 0.27174 -2.84475 0.00728 -3.12948 -3.13078 0.01564 3.13356 -0.03661 -0.01160 3.10142 3.13879 -0.00297 -0.00734 3.13409 -0.00062 3.13315 -3.11383 0.01994 -3.13906 -0.00579 0.00271 3.13597 -3.14012 0.00980 0.00912 -3.12414 -0.00001 -0.00006 0.00000 -0.00003 0.00006 -0.00004 -0.00001 -0.00001 -0.00002 0.00006 0.00006 -0.00007 -0.00009 -0.00004 0.00009 0.00000 0.00010 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00007 0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00007 0.00001 -0.00007 0.00002 0.00007 -0.00004 -0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00007 -0.00003 0.00010 -0.00005 -0.00002 -0.00002 -0.00002 0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00003 0.00004 -0.00007 -0.00001 0.00000 0.00001 0.00008 -0.00004 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00002 -0.00006 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00004 0.00003 -0.00002 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00005 0.00000 0.00000 -0.00001 0.00006 0.00000 -0.00002 0.00005 0.00003 -0.00005 -0.00004 0.00008 0.00008 -0.00008 0.00017 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00015 0.00003 0.00005 -0.00010 0.00011 0.00002 0.00005 -0.00007 0.00003 -0.00002 -0.00001 -0.00002 -0.00010 -0.00001 -0.00002 0.00020 -0.00002 0.00011 -0.00008 -0.00002 0.00001 0.00001 -0.00004 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00008 -0.00001 0.00008 0.00001 0.00004 -0.00005 -0.00001 -0.00002 0.00003 0.00005 -0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00051 -0.00054 -0.00043 -0.00013 0.00017 0.00030 0.00021 0.00008 -0.00058 -0.00068 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0.00004 -0.00002 -0.00002 -0.00002 -0.00007 0.00009 0.00014 -0.00007 -0.00008 0.00009 0.00009 -0.00018 -0.00005 0.00002 0.00004 0.00021 -0.00009 -0.00012 0.00012 0.00001 -0.00013 0.00012 0.00008 -0.00019 0.00018 0.00034 0.00029 0.00012 0.00040 -0.00079 -0.00086 -0.00095 -0.00041 -0.00048 -0.00057 0.00088 0.00100 0.00052 0.00064 -0.00111 -0.00087 -0.00149 -0.00125 -0.00011 -0.00012 0.00012 0.00011 0.00057 0.00039 0.00045 0.00071 0.00053 0.00059 0.00074 0.00056 0.00062 0.00207 0.00200 0.00206 0.00205 0.00197 0.00204 0.00210 0.00202 0.00209 -0.00167 -0.00138 -0.00182 -0.00153 -0.00181 -0.00152 0.00058 0.00033 0.00046 0.00021 -0.00030 0.00002 -0.00018 0.00014 -0.00032 -0.00013 -0.00008 0.00011 0.00003 0.00002 -0.00029 -0.00030 -0.00009 -0.00009 -0.00028 -0.00028 0.00012 0.00011 0.00013 0.00012 -0.00005 -0.00009 -0.00002 -0.00004 0.00002 -0.00005 -0.00001 -0.00002 -0.00003 0.00006 0.00002 -0.00011 -0.00030 -0.00020 0.00015 0.00003 0.00008 -0.00002 -0.00002 0.00000 0.00003 0.00005 0.00011 0.00003 0.00003 -0.00008 -0.00002 -0.00001 0.00002 0.00013 0.00003 -0.00020 0.00004 -0.00009 0.00006 0.00006 0.00004 0.00006 -0.00010 0.00000 0.00000 0.00000 0.00004 -0.00024 0.00008 -0.00005 0.00028 -0.00007 0.00015 -0.00019 0.00004 -0.00008 0.00003 0.00004 0.00011 -0.00006 -0.00006 0.00004 -0.00001 -0.00002 -0.00003 -0.00009 0.00012 0.00006 -0.00007 0.00000 0.00010 0.00013 -0.00023 -0.00006 0.00000 0.00007 0.00026 -0.00011 -0.00015 0.00012 0.00005 -0.00016 0.00013 0.00008 -0.00020 -0.00034 -0.00020 -0.00015 -0.00001 0.00057 -0.00048 -0.00065 -0.00086 -0.00100 -0.00116 -0.00137 -0.00020 -0.00027 0.00031 0.00024 0.00018 0.00043 -0.00033 -0.00009 -0.00009 -0.00002 0.00019 0.00026 0.00066 0.00046 0.00048 0.00094 0.00074 0.00076 0.00089 0.00069 0.00071 0.00138 0.00129 0.00139 0.00125 0.00117 0.00127 0.00153 0.00144 0.00155 -0.00267 -0.00207 -0.00289 -0.00229 -0.00298 -0.00238 0.00047 0.00021 0.00054 0.00028 -0.00015 0.00009 -0.00022 0.00002 -0.00041 -0.00018 -0.00016 0.00007 0.00005 -0.00006 -0.00019 -0.00030 0.00004 -0.00002 -0.00019 -0.00025 0.00002 0.00008 0.00012 0.00019 2.74024 1.88355 2.62774 1.88454 2.37010 2.43332 2.47371 2.44747 2.44174 2.79668 2.59346 1.96521 2.77597 2.78118 2.97784 2.91746 2.93333 2.08386 2.09674 2.07704 2.08561 2.08633 2.74506 2.72128 2.66387 2.63101 2.06138 2.64455 2.06549 2.68306 2.06594 1.89419 1.91996 2.23445 2.03024 2.01572 2.13550 2.07799 2.06968 2.16684 2.05218 2.06417 1.83963 1.98362 1.91087 1.88865 1.84035 1.98876 1.96899 1.84129 1.96259 1.89169 1.89519 1.90146 1.97766 1.89922 1.92183 1.89229 1.87465 1.89652 2.12261 2.13528 2.02529 2.12771 1.99044 2.16474 2.13443 2.02246 2.12629 2.13066 2.08200 2.07018 2.08344 2.08972 2.11002 2.09050 2.11639 2.07627 2.08607 2.08702 2.11007 -1.05639 -3.11846 1.09430 -0.00618 -3.12268 -3.12023 -1.05495 1.19100 0.10561 2.17089 -1.86635 3.05145 -0.09397 -0.17380 2.96396 -3.04414 0.09314 0.10190 -3.04401 -3.13838 0.01149 0.00250 -3.13081 -0.78769 1.24463 -2.97538 -2.91560 -0.88328 1.17990 1.23322 -3.01765 -0.95448 1.16143 -0.94494 -3.02187 -3.08491 1.09191 -0.98502 -1.04412 3.13270 1.05577 -1.97435 1.19295 2.33735 -0.77854 0.26876 -2.84712 0.00775 -3.12928 -3.13024 0.01592 3.13341 -0.03651 -0.01182 3.10144 3.13838 -0.00315 -0.00750 3.13415 -0.00057 3.13309 -3.11402 0.01964 -3.13901 -0.00581 0.00252 3.13572 -3.14011 0.00988 0.00924 -3.12396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000032 0.005947 0.001087 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.949263e-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 1 2 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 13 14 14 16 17 17 18 18 19 19 12 30 15 31 15 9 9 10 10 11 14 21 16 20 12 13 15 22 23 24 25 26 16 17 18 19 27 20 28 20 29 1.4501 0.9968 1.3905 0.9973 1.2542 1.2877 1.309 1.2952 1.2921 1.4799 1.3724 1.04 1.4691 1.4718 1.5757 1.5438 1.5522 1.1027 1.1096 1.0991 1.1036 1.104 1.4526 1.44 1.4096 1.3923 1.0908 1.3994 1.093 1.4197 1.0932 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 12 15 11 11 14 4 4 5 6 6 7 8 8 8 12 12 13 1 1 1 11 11 22 11 11 11 24 24 25 8 8 16 2 2 3 9 9 14 14 14 19 16 16 20 17 17 20 10 10 18 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 31 14 21 21 5 16 16 7 20 20 12 13 15 13 15 15 11 22 23 22 23 23 24 25 26 25 26 26 16 17 17 3 11 11 14 18 18 19 27 27 20 28 28 20 29 29 18 19 19 108.5407 110.0035 128.0298 116.3206 115.4886 122.3527 119.0568 118.5899 124.1507 117.581 118.2682 105.401 113.6668 109.48 108.2146 105.4285 113.9514 112.8063 105.5094 112.4457 108.3907 108.5844 108.9431 113.3049 108.8207 110.1158 108.4177 107.4104 108.664 121.6182 122.3477 116.0338 121.9053 114.0481 124.0304 122.288 115.871 121.8405 122.0812 119.2901 118.609 119.3579 119.7386 120.9036 119.7701 121.2575 118.9709 119.5156 119.573 120.9098 -DE/DX = -0.0001|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001 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 30 30 30 31 31 14 14 14 21 21 21 11 11 21 21 4 4 5 5 6 6 7 7 8 8 8 13 13 13 15 15 15 8 8 8 12 12 12 15 15 15 8 8 12 12 13 13 8 8 17 17 8 8 16 16 9 9 14 14 14 14 27 27 16 16 28 28 17 17 29 1 1 1 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 12 15 15 11 11 11 11 11 11 14 14 14 14 16 16 16 16 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 22 23 3 11 12 13 15 12 13 15 16 17 16 17 14 18 14 18 18 19 18 19 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 2 3 2 3 2 3 9 18 9 18 19 27 19 27 20 28 20 28 20 29 20 29 10 19 10 19 10 18 10 -60.5073 -178.6632 62.7071 -0.3534 -178.9491 -178.7484 -60.4072 68.2884 6.1081 124.4493 -106.855 174.8468 -5.3687 -9.9756 169.809 -174.4268 5.3119 5.8573 -174.4041 -179.8109 0.6599 0.1322 -179.3971 -45.169 71.2856 -170.5041 -167.1055 -50.6508 67.5595 70.607 -172.9384 -54.7281 66.4659 -54.2152 -173.2205 -176.8239 62.495 -56.5103 -59.9111 179.4077 60.4025 -112.9689 68.4696 134.0859 -44.4757 15.5695 -162.992 0.4169 -179.3062 -179.3805 0.8964 179.5395 -2.0973 -0.6647 177.6984 179.8396 -0.17 -0.4205 179.5699 -0.0354 179.5163 -178.4092 1.1424 -179.8546 -0.3318 0.1551 179.678 -179.9158 0.5617 0.5223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.12289999999985 AuxInfo=1/0/N:13,19,17,18,12,20,14,16,15,11,8,10,9,1,2,3,6,7,4,5/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.1,17.1,18.1,19.1,20.1/rA:31OOO1O1O1O1O1NNNCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s11;s8;s2s3s11;s9s14;s14;s16;s17;s10s18s19;s8;s12;s12;s13;s13;s13;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.321073 0.000000 2.836948 2.238874 0.000000 5.738702 6.936291 6.783250 0.000000 3.625326 5.673189 5.126485 2.157662 0.000000 8.989836 6.603079 8.120757 6.136942 7.028725 0.000000 8.905162 7.519972 8.570585 4.749635 6.200263 2.164773 0.000000 2.723652 3.198262 3.189801 4.146905 2.602349 6.319271 6.340697 0.000000 4.632314 5.807044 5.642728 1.217307 1.230542 5.985488 5.002291 2.934336 0.000000 8.320499 6.500274 7.751433 4.963409 6.022561 1.221103 1.219351 5.673432 4.915135 0.000000 2.456737 2.423023 2.474317 5.618781 3.929796 7.132654 7.499456 1.481249 4.403730 6.683754 0.000000 1.417940 3.675908 2.847086 6.142073 4.125557 8.601691 8.774094 2.451185 4.958993 8.059621 1.568530 0.000000 3.765680 2.733525 3.650755 6.395548 4.932780 6.999673 7.643734 2.522146 5.232135 6.723114 1.522966 2.518362 0.000000 4.057954 3.468966 4.041923 3.627882 2.836757 4.973467 4.997969 1.370000 2.552560 4.303504 2.555950 3.785695 3.128133 0.000000 2.977672 1.365218 1.207910 6.369050 4.802388 7.267003 7.833023 2.450224 5.187798 6.944983 1.551630 2.504479 2.545212 3.207955 0.000000 4.823053 4.829288 5.174485 2.298598 2.310850 4.728602 4.147908 2.436896 1.458596 3.775423 3.849345 4.832231 4.465558 1.439917 4.511650 0.000000 5.064948 3.004047 4.337167 4.753731 4.260899 4.098519 4.719727 2.456517 3.825850 3.751234 3.037453 4.538953 3.116174 1.434345 3.338628 2.456354 0.000000 6.205910 5.575050 6.245333 2.666922 3.553117 3.559521 2.739278 3.717987 2.438277 2.479200 5.022859 6.153844 5.425141 2.469114 5.538599 1.409471 2.808404 0.000000 6.364131 4.086937 5.548887 4.928165 5.018195 2.728807 3.582887 3.706187 4.277195 2.494155 4.407446 5.897193 4.364609 2.450202 4.613112 2.820644 1.370640 2.438453 0.000000 6.860783 5.280243 6.407648 4.056221 4.733832 2.299382 2.302025 4.206688 3.728866 1.466818 5.248793 6.600142 5.388866 2.836816 5.585335 2.429582 2.419686 1.389371 1.422880 0.000000 2.225919 4.070532 3.516744 3.741295 1.824687 7.029051 6.758914 1.062655 2.551647 6.251290 2.142096 2.432371 3.324109 2.101400 3.086534 2.630818 3.406435 4.032496 4.548336 4.803557 0.000000 1.995424 4.546588 3.941670 6.030970 4.028110 8.840785 8.889405 2.780516 4.908844 8.241944 2.222454 1.109945 2.746971 4.043397 3.490256 4.930703 4.899063 6.257894 6.203328 6.796801 2.607051 0.000000 2.086621 3.771911 2.885488 7.235490 5.217417 9.339450 9.682274 3.417085 6.046165 8.895189 2.215578 1.104670 2.824908 4.694538 2.701720 5.844079 5.242329 7.124759 6.611871 7.453335 3.507448 1.810820 0.000000 4.628395 2.392721 3.953374 6.566623 5.389053 6.195117 7.090690 2.915338 5.455378 6.071754 2.193853 3.498087 1.104731 3.063794 2.754902 4.429965 2.549008 5.147590 3.648397 4.840272 3.894713 3.817114 3.779739 0.000000 4.093415 3.767609 4.572444 6.121259 4.747124 7.036101 7.521309 2.732584 5.026023 6.684375 2.183835 2.870326 1.099662 3.239320 3.507575 4.369649 3.397023 5.310538 4.526523 5.378183 3.386233 2.658938 3.340210 1.770879 0.000000 4.065171 3.042972 3.845022 7.431424 5.846589 7.936779 8.697687 3.466785 6.254018 7.740873 2.185692 2.692669 1.098471 4.197023 2.887037 5.546945 4.118408 6.518669 5.338411 6.437067 4.158627 2.946778 2.556848 1.762232 1.771909 0.000000 4.998935 2.160050 3.896952 5.743024 4.967136 4.757030 5.682198 2.706581 4.729551 4.626785 2.704642 4.270081 2.524414 2.188761 2.793096 3.453441 1.097637 3.905907 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AuxInfo=1/0/N:13,19,17,18,12,20,14,16,15,11,8,10,9,1,2,3,6,7,4,5/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.1,17.1,18.1,19.1,20.1/rA:31OOO1O1O1O1O1NNNCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s11;s8;s2s3s11;s9s14;s14;s16;s17;s10s18s19;s8;s12;s12;s13;s13;s13;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.382498 0.000000 2.843437 2.313031 0.000000 5.801988 7.395889 6.723052 0.000000 3.568746 5.969620 4.985576 2.275028 0.000000 9.038299 6.973687 7.889116 6.253625 7.172988 0.000000 8.936839 7.989883 8.366233 4.773104 6.301956 2.286030 0.000000 2.745615 3.430215 3.084140 4.239159 2.625574 6.405857 6.423509 0.000000 4.635624 6.163401 5.498347 1.287682 1.309036 6.061708 5.025364 2.957743 0.000000 8.312793 6.882466 7.487215 5.001587 6.099008 1.295156 1.292126 5.706248 4.918629 0.000000 2.521322 2.470245 2.482200 5.706941 3.940115 7.219154 7.594068 1.479909 4.425933 6.724022 0.000000 1.450097 3.611840 2.877669 6.193943 4.075344 8.691428 8.851510 2.431387 4.953337 8.093042 1.575726 0.000000 3.824327 2.773032 3.764959 6.448656 4.923236 7.232042 7.845235 2.531369 5.238431 6.889813 1.543837 2.527278 0.000000 4.048301 3.784592 3.834263 3.710221 2.875119 5.060343 5.080051 1.372388 2.558939 4.333909 2.564385 3.780062 3.214344 0.000000 3.033768 1.390548 1.254194 6.519732 4.855904 7.271873 7.896038 2.476202 5.252222 6.932297 1.552210 2.488703 2.595852 3.197249 0.000000 4.829673 5.196823 4.981466 2.377830 2.390091 4.792959 4.183567 2.466490 1.469137 3.771629 3.877753 4.843950 4.530579 1.452561 4.544004 0.000000 5.058688 3.302169 4.088228 4.829428 4.304718 4.165517 4.806083 2.464133 3.829331 3.774201 3.057069 4.557954 3.301160 1.440024 3.274325 2.453512 0.000000 6.206455 5.981601 6.025980 2.715643 3.630351 3.635906 2.774391 3.755002 2.439831 2.480780 5.062951 6.176866 5.533475 2.501495 5.566704 1.409645 2.829965 0.000000 6.368665 4.420163 5.293632 4.998847 5.086367 2.773583 3.658339 3.736534 4.286979 2.498919 4.448265 5.937848 4.566845 2.478296 4.571513 2.819869 1.392311 2.452618 0.000000 6.854141 5.655162 6.149896 4.114467 4.808376 2.368324 2.374300 4.234424 3.734945 1.471843 5.281697 6.625886 5.538674 2.862096 5.569878 2.424835 2.432524 1.399439 1.419743 0.000000 2.279867 4.286256 3.436907 3.793761 1.805962 7.060219 6.771437 1.040001 2.536039 6.221788 2.153276 2.434727 3.304100 2.047795 3.137911 2.605358 3.364483 4.007563 4.521825 4.770915 0.000000 2.043035 4.456683 3.952640 6.068847 3.980845 8.969750 8.995055 2.745817 4.904102 8.308443 2.189832 1.102740 2.662595 4.049266 3.449802 4.955319 4.941884 6.301139 6.274331 6.851658 2.598458 0.000000 2.136007 3.553888 2.986074 7.294027 5.175388 9.405281 9.750928 3.390437 6.044366 8.913228 2.197370 1.109557 2.810068 4.676727 2.648358 5.849148 5.239957 7.139188 6.631834 7.463323 3.516318 1.800431 0.000000 4.705268 2.637856 4.143172 6.550104 5.341322 6.393432 7.240622 2.895257 5.396655 6.195010 2.221293 3.519001 1.099122 3.104787 2.898513 4.428432 2.733575 5.193110 3.838010 4.944266 3.837418 3.715759 3.805065 0.000000 4.022547 3.861840 4.609210 6.162668 4.689586 7.492597 7.890027 2.737206 5.032472 7.044193 2.168132 2.758809 1.103640 3.419841 3.531018 4.510220 3.754912 5.539787 4.931079 5.705412 3.304097 2.433817 3.206820 1.786781 0.000000 4.137945 2.829873 3.963128 7.501335 5.850679 8.129318 8.881727 3.469983 6.274109 7.879555 2.185094 2.727635 1.104012 4.256405 2.855788 5.605310 4.243677 6.612822 5.491716 6.556369 4.159682 2.920638 2.556370 1.775689 1.793517 0.000000 5.007172 2.364456 3.664877 5.819185 5.003777 4.800132 5.760570 2.716257 4.734414 4.638201 2.736439 4.309775 2.787758 2.191035 2.687955 3.450886 1.090847 3.920285 2.140788 3.414310 3.731506 4.807168 4.785364 2.093605 3.500600 3.548499 0.000000 6.911722 7.047497 6.939076 2.342950 3.921662 3.991565 2.459870 4.634025 2.619545 2.707731 6.016362 7.009212 6.520261 3.486227 6.564246 2.170323 3.922963 1.093001 3.447418 2.173536 4.707434 7.061798 8.019372 6.227530 6.432174 7.611779 5.013249 0.000000 7.196013 4.601999 5.810845 6.056109 6.166155 2.426386 3.978307 4.631812 5.378933 2.695192 5.114708 6.665109 5.056517 3.473453 5.051334 3.912681 2.171013 3.431004 1.093232 2.171267 5.492711 7.051310 7.240751 4.169716 5.517780 5.858951 2.482084 4.335698 0.000000 0.996777 4.028792 2.104963 6.125866 4.005118 8.949902 8.953873 2.993371 4.952200 8.286139 2.702856 2.003889 4.143403 4.164488 2.666064 5.005421 5.025649 6.308618 6.306708 6.856806 2.693661 2.877765 2.419728 4.905208 4.566843 4.406323 4.903555 7.047959 7.071299 0.000000 4.914634 0.997275 2.397961 8.024697 6.634845 7.296707 8.411127 4.212704 6.816489 7.290553 3.336649 4.327167 3.761064 4.498488 1.968994 5.842405 3.942307 6.547343 4.912220 6.149361 5.002988 5.264903 4.163686 3.603225 4.852119 3.721023 3.035997 7.596196 4.977995 4.384088 0.000000 0.5216906 0.2122620 0.1646075 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= 214 214 214 214 215 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 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= 10153 NPrTT= 53103 LenC2= 8862 LenP2D= 28971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.06D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1076.42852000615 -1076.52223204338 -0.093712037230 -1074.40869780584 2.113534237548 -1076.58350827399 -2.174810468158 -1076.53870815366 0.044800120337 -1076.92826584179 -0.389557688133 -1076.84180626597 0.086459575817 -1076.96199874947 -0.120192483492 -1077.01334615114 -0.051347401676 -1077.01921413996 -0.005867988820 -1077.02165192362 -0.002437783662 -1077.02179119553 -0.000139271904 -1077.02181343577 -0.000022240244 -1077.02181951294 -0.000006077164 -1077.02188560843 -0.000066095492 -1077.02188246907 0.000003139354 -1077.02188670973 -0.000004240659 -1077.02188672530 -0.000000015563 -1077.02188681810 -0.000000092802 -1077.02188690321 -0.000000085113 -1077.02188690539 -0.000000002176 -1077.02188690554 -0.000000000150 -1077.02188690559 -0.000000000051 -1077.02188690560 -0.000000000011 -1077.02188691 24 1.073815721939e+03 -5.765664971981e+03 1.993533253431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.65513210e+00 1.98093730e+00 1.08583467e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005595848 -0.014636569 -0.026704573 0.011461436 0.026847474 0.004441565 -0.043907979 -0.016240647 -0.055241839 0.074594309 -0.058007998 -0.026709757 -0.092417572 -0.029514831 0.002495270 0.020375075 0.093174653 0.025905372 0.065370558 -0.068302719 -0.030610729 -0.017345698 -0.013432158 0.000388554 0.014771293 0.067554711 0.018229068 -0.068722639 -0.021775509 0.003082121 -0.003521034 0.000334236 0.001061747 0.004797151 0.000175262 0.008643405 0.008509695 0.010022978 0.011867525 -0.007591630 -0.008242500 -0.001919828 0.026657692 0.001421000 0.044503449 0.011322604 0.019791622 0.004189532 -0.016169098 0.002310359 0.003363500 0.009212369 -0.014057437 -0.005675412 0.020678684 0.007413939 -0.000325098 -0.016967689 0.004342401 0.003587144 0.010028976 0.016449958 0.003848915 0.001784738 0.007933646 0.001782402 0.000767258 0.004809695 0.004596518 -0.005878703 -0.003595123 0.003783426 0.000053929 -0.004972433 -0.000611973 -0.005332695 0.000369971 -0.000912240 0.007898766 -0.004406614 -0.005790512 -0.006051888 0.005454916 0.002659365 -0.001160761 -0.003233584 -0.000760480 0.002349486 -0.001651784 0.004265098 0.000029214 -0.006336916 0.002568466 0.093174653 0.025955136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1077.05849376964 -1077.05857354439 -0.000079774743 -1077.05857039515 0.000003149238 -1077.05857392464 -0.000003529495 -1077.05857432063 -0.000000395982 -1077.05857442515 -0.000000104520 -1077.05857443764 -0.000000012496 -1077.05857443934 -0.000000001703 -1077.05857443958 -0.000000000235 -1077.05857443957 0.000000000008 -1077.05857443959 -0.000000000015 -1077.05857444 11 1.072491409911e+03 -5.719543064499e+03 1.971308837657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O O O O O O O O O O V V V V V V V V V 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85948 0.94584 0.90789 1.33898 1.13931 0.96473 0.53668 0.40149 0.20076 1.13236 0.85936 0.95388 0.89059 1.24692 0.99995 1.20068 0.49524 0.21237 0.41464 1.13253 0.85915 0.97514 0.86264 1.02346 1.29354 1.05903 0.35070 0.45242 0.22732 1.13276 0.85881 0.99242 0.93274 1.08212 1.15484 1.04892 0.28746 0.33602 0.36227 1.13274 0.85886 0.98520 0.94539 0.89783 1.31303 1.08267 0.18216 0.44075 0.40118 1.13276 0.85883 0.99100 0.92860 1.34159 0.89342 1.05068 0.44047 0.20377 0.37197 1.13277 0.85882 0.99185 0.92984 1.14906 1.10332 1.03235 0.33479 0.31319 0.35825 1.15913 0.83105 0.81668 0.78255 0.94183 1.03928 1.12718 0.06545 0.25855 0.41302 1.15965 0.83048 0.89138 0.65295 0.94188 0.99577 0.97319 0.05110 0.17375 0.30490 1.15965 0.83048 0.89330 0.64478 0.99823 0.94874 0.96537 0.17146 0.07647 0.29609 1.17439 0.81397 0.73621 0.50244 0.82421 0.85025 0.87828 0.03015 0.02109 0.02155 1.17442 0.81411 0.73968 0.65375 0.89887 0.88327 0.80135 0.15706 0.17595 0.10011 1.17420 0.81429 0.72255 0.72097 0.94164 0.93835 0.84371 0.21011 0.20076 0.12300 1.17441 0.81398 0.77049 0.32385 0.85561 0.92921 0.78079 -0.04781 -0.10020 0.14934 1.17471 0.81382 0.81119 0.25132 0.72598 0.82455 0.86266 0.16381 0.07830 0.10349 1.17428 0.81392 0.75271 0.40542 0.93088 0.77598 0.89070 -0.12790 -0.05694 0.21681 1.17429 0.81407 0.74945 0.53299 0.93971 0.89710 0.80892 0.06256 0.04517 0.25515 1.17436 0.81394 0.75597 0.61571 0.93646 0.94347 0.74078 0.17985 0.16436 0.18297 1.17440 0.81396 0.75632 0.59411 0.91932 0.95447 0.73427 0.14528 0.15440 0.20070 1.17432 0.81401 0.76214 0.36067 0.79116 0.93432 0.87244 -0.08524 -0.26996 0.19304 0.45686 0.13786 0.51307 0.23941 0.51280 0.27362 0.51078 0.24000 0.50718 0.25739 0.50754 0.26104 0.51311 0.20449 0.49594 0.16633 0.50559 0.20217 0.47133 0.15212 0.46686 0.13779 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 O O O N N N C C C C C C C C C C H H H H H H H H H H H -0.427503 -0.405978 -0.235924 -0.188381 -0.239829 -0.213093 -0.204236 -0.434735 0.024938 0.015437 0.147457 -0.398563 -0.689567 0.350328 0.190179 0.224138 -0.279405 -0.507890 -0.447225 0.453107 0.405283 0.247529 0.213583 0.249226 0.235431 0.231424 0.282399 0.337727 0.292237 0.376551 0.395356 0.00000 -2.78905082e+00 2.15184037e+00 1.22802029e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0891 5.4694 3.1213 9.4822 -139.4625 -126.3361 -113.4143 -15.3960 -4.4573 -5.7522 -13.0582 0.0682 12.9900 -15.3960 -4.4573 -5.7522 -187.0279 109.6787 22.0581 -33.6351 6.6233 44.5314 -1.2366 -1.3684 13.2033 5.6649 -6161.5066 -2019.5770 -530.8867 -361.8797 169.9450 -176.1366 -238.5469 149.6434 -118.3951 -1318.5547 -947.5521 -409.9885 -69.4244 84.1995 14.3366 0 -1077.0585744 4.8E-9 5.32E-5 -9.7084468,0.0506857,9.6577611,-11.4465553,-3.3138786,-4.2766274 C01 [X(C10H11N3O7)] -2.7890508 2.1518404 1.2280203 @ -0.000006908 -0.000056941 -0.000015826 -0.000025043 0.000010461 -0.000022002 -0.000015605 0.000011049 -0.000060971 -0.000030260 0.000017693 0.000037578 0.000000893 0.000019187 0.000037787 -0.000012942 -0.000004321 -0.000021776 -0.000021600 0.000013856 -0.000016454 0.000000785 -0.000074137 -0.000029846 0.000066996 0.000047812 -0.000091955 -0.000006263 -0.000018501 0.000051723 -0.000089732 -0.000008325 0.000024757 -0.000039508 -0.000007742 -0.000014701 0.000075876 0.000006363 -0.000026803 0.000053003 0.000069625 0.000029257 0.000079755 0.000092095 0.000014754 -0.000024854 -0.000259403 -0.000030054 0.000011427 0.000076758 -0.000016809 -0.000082217 0.000111021 0.000055569 -0.000144513 -0.000036567 0.000021325 0.000209550 -0.000022768 -0.000056701 0.000007505 0.000055162 0.000043152 -0.000000240 -0.000003382 -0.000017212 0.000007301 -0.000000717 0.000002798 -0.000023267 0.000008607 0.000016665 0.000008938 -0.000015776 0.000003242 -0.000029937 0.000000205 0.000007748 0.000014330 -0.000019752 -0.000003473 0.000003270 0.000002355 -0.000005964 0.000023103 0.000010289 -0.000014070 -0.000012375 -0.000013051 0.000072627 0.000002533 -0.000011152 0.000025635 274.12289999999985 AuxInfo=1/0/N:13,19,17,18,12,20,14,16,15,11,8,10,9,1,2,3,6,7,4,5/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.1,17.1,18.1,19.1,20.1/rA:31OOO1O1O1O1O1NNNCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s11;s8;s2s3s11;s9s14;s14;s16;s17;s10s18s19;s8;s12;s12;s13;s13;s13;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000262559 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H11N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.12289999999985 0 1 AuxInfo=1/0/N:13,19,17,18,12,20,14,16,15,11,8,10,9,1,2,3,6,7,4,5/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.1,17.1,18.1,19.1,20.1/rA:31OOO1O1O1O1O1NNNCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s11;s8;s2s3s11;s9s14;s14;s16;s17;s10s18s19;s8;s12;s12;s13;s13;s13;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-567.inp" -scrdir="/scratch/" chk=000262559-Freq.chk nprocshared=4 mem=3GB #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 000262559 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000297 0.000074 0.116734 0.030699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.627384e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1598.6842881320 222 524 222 74 74 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 0 274.12289999999985 AuxInfo=1/0/N:13,19,17,18,12,20,14,16,15,11,8,10,9,1,2,3,6,7,4,5/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.1,17.1,18.1,19.1,20.1/rA:31OOO1O1O1O1O1NNNCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s11;s8;s2s3s11;s9s14;s14;s16;s17;s10s18s19;s8;s12;s12;s13;s13;s13;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.382498 0.000000 2.843437 2.313031 0.000000 5.801987 7.395889 6.723052 0.000000 3.568746 5.969620 4.985577 2.275028 0.000000 9.038299 6.973687 7.889116 6.253625 7.172988 0.000000 8.936839 7.989884 8.366234 4.773104 6.301956 2.286030 0.000000 2.745615 3.430215 3.084140 4.239159 2.625575 6.405857 6.423509 0.000000 4.635623 6.163401 5.498347 1.287682 1.309035 6.061708 5.025365 2.957743 0.000000 8.312793 6.882466 7.487216 5.001586 6.099008 1.295156 1.292126 5.706247 4.918629 0.000000 2.521322 2.470245 2.482201 5.706941 3.940115 7.219154 7.594068 1.479910 4.425933 6.724022 0.000000 1.450096 3.611840 2.877669 6.193943 4.075344 8.691429 8.851510 2.431388 4.953336 8.093042 1.575726 0.000000 3.824326 2.773032 3.764959 6.448655 4.923235 7.232041 7.845235 2.531369 5.238429 6.889812 1.543836 2.527278 0.000000 4.048300 3.784592 3.834263 3.710221 2.875119 5.060343 5.080052 1.372387 2.558939 4.333909 2.564385 3.780061 3.214343 0.000000 3.033767 1.390548 1.254195 6.519732 4.855904 7.271873 7.896038 2.476201 5.252222 6.932297 1.552210 2.488702 2.595852 3.197249 0.000000 4.829673 5.196823 4.981466 2.377829 2.390091 4.792959 4.183567 2.466490 1.469137 3.771630 3.877753 4.843949 4.530578 1.452562 4.544004 0.000000 5.058687 3.302169 4.088228 4.829428 4.304718 4.165518 4.806083 2.464132 3.829331 3.774201 3.057069 4.557954 3.301159 1.440024 3.274325 2.453513 0.000000 6.206455 5.981601 6.025980 2.715642 3.630351 3.635906 2.774391 3.755001 2.439830 2.480780 5.062951 6.176865 5.533474 2.501495 5.566704 1.409645 2.829965 0.000000 6.368664 4.420163 5.293632 4.998846 5.086367 2.773584 3.658339 3.736533 4.286979 2.498919 4.448264 5.937847 4.566844 2.478296 4.571512 2.819869 1.392311 2.452618 0.000000 6.854141 5.655162 6.149896 4.114467 4.808377 2.368324 2.374301 4.234423 3.734945 1.471843 5.281697 6.625885 5.538673 2.862096 5.569878 2.424835 2.432524 1.399440 1.419743 0.000000 2.279867 4.286256 3.436908 3.793761 1.805962 7.060219 6.771438 1.040002 2.536039 6.221788 2.153276 2.434727 3.304099 2.047795 3.137910 2.605358 3.364483 4.007563 4.521825 4.770915 0.000000 2.043035 4.456683 3.952640 6.068846 3.980845 8.969750 8.995055 2.745817 4.904101 8.308443 2.189832 1.102740 2.662595 4.049266 3.449801 4.955319 4.941884 6.301138 6.274331 6.851657 2.598457 0.000000 2.136006 3.553888 2.986074 7.294026 5.175388 9.405281 9.750928 3.390437 6.044365 8.913227 2.197369 1.109556 2.810067 4.676726 2.648357 5.849147 5.239956 7.139187 6.631833 7.463322 3.516317 1.800431 0.000000 4.705267 2.637856 4.143172 6.550103 5.341322 6.393432 7.240621 2.895256 5.396654 6.195009 2.221292 3.519001 1.099122 3.104786 2.898512 4.428431 2.733574 5.193109 3.838009 4.944265 3.837417 3.715758 3.805065 0.000000 4.022546 3.861840 4.609211 6.162667 4.689586 7.492597 7.890027 2.737206 5.032471 7.044193 2.168131 2.758809 1.103640 3.419840 3.531017 4.510220 3.754912 5.539786 4.931078 5.705412 3.304096 2.433817 3.206819 1.786781 0.000000 4.137945 2.829873 3.963129 7.501335 5.850680 8.129319 8.881728 3.469984 6.274109 7.879555 2.185094 2.727635 1.104013 4.256405 2.855788 5.605311 4.243677 6.612823 5.491716 6.556369 4.159682 2.920639 2.556370 1.775689 1.793517 0.000000 5.007171 2.364456 3.664877 5.819184 5.003777 4.800132 5.760570 2.716256 4.734413 4.638201 2.736438 4.309775 2.787757 2.191034 2.687955 3.450885 1.090846 3.920285 2.140787 3.414310 3.731505 4.807168 4.785363 2.093604 3.500599 3.548500 0.000000 6.911722 7.047497 6.939076 2.342949 3.921662 3.991566 2.459870 4.634024 2.619545 2.707731 6.016362 7.009212 6.520260 3.486228 6.564246 2.170323 3.922964 1.093001 3.447418 2.173537 4.707434 7.061798 8.019372 6.227529 6.432174 7.611780 5.013249 0.000000 7.196013 4.602000 5.810846 6.056108 6.166155 2.426386 3.978307 4.631811 5.378933 2.695192 5.114708 6.665109 5.056516 3.473453 5.051335 3.912681 2.171013 3.431004 1.093232 2.171267 5.492711 7.051310 7.240751 4.169715 5.517780 5.858952 2.482084 4.335699 0.000000 0.996777 4.028792 2.104963 6.125865 4.005118 8.949902 8.953873 2.993370 4.952199 8.286139 2.702856 2.003888 4.143403 4.164488 2.666063 5.005421 5.025649 6.308617 6.306707 6.856806 2.693660 2.877765 2.419728 4.905207 4.566842 4.406323 4.903555 7.047959 7.071299 0.000000 4.914634 0.997275 2.397962 8.024697 6.634846 7.296708 8.411128 4.212704 6.816489 7.290553 3.336649 4.327168 3.761065 4.498488 1.968994 5.842406 3.942308 6.547343 4.912220 6.149362 5.002988 5.264904 4.163686 3.603225 4.852119 3.721024 3.035998 7.596197 4.977996 4.384089 0.000000 C10H11N3O7 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 0 274.12289999999985 AuxInfo=1/0/N:13,19,17,18,12,20,14,16,15,11,8,10,9,1,2,3,6,7,4,5/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.1,17.1,18.1,19.1,20.1/rA:31OOO1O1O1O1O1NNNCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s11;s8;s2s3s11;s9s14;s14;s16;s17;s10s18s19;s8;s12;s12;s13;s13;s13;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5216906 0.2122620 0.1646075 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= 10153 NPrTT= 53103 LenC2= 8862 LenP2D= 28971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.06D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1076.41582526599 -1076.51577268734 -0.099947421348 -1074.37462848756 2.141144199781 -1076.40223878815 -2.027610300589 -1076.33384247980 0.068396308343 -1076.97193250480 -0.638090024996 -1076.76688640209 0.205046102709 -1076.90939284924 -0.142506447152 -1077.00660865924 -0.097215809993 -1077.05078481628 -0.044176157047 -1077.05793107244 -0.007146256152 -1077.05864466485 -0.000713592415 -1077.05870748337 -0.000062818514 -1077.05871217703 -0.000004693663 -1077.05857754255 0.000134634475 -1077.05857533003 0.000002212521 -1077.05857787961 -0.000002549583 -1077.05857790452 -0.000000024909 -1077.05857812093 -0.000000216411 -1077.05857814509 -0.000000024158 -1077.05857814985 -0.000000004759 -1077.05857815035 -0.000000000504 -1077.05857815043 -0.000000000071 -1077.05857815048 -0.000000000051 -1077.05857815 24 1.072491320757e+03 -5.719542906565e+03 1.971308719525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921894. 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= 24753 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= 1.14D-14 1.04D-09 XBig12= 1.01D+03 2.54D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.14D-14 1.04D-09 XBig12= 9.67D+02 8.22D+00. 93 vectors produced by pass 2 Test12= 1.14D-14 1.04D-09 XBig12= 1.73D+00 1.15D-01. 93 vectors produced by pass 3 Test12= 1.14D-14 1.04D-09 XBig12= 1.80D-03 3.75D-03. 81 vectors produced by pass 4 Test12= 1.14D-14 1.04D-09 XBig12= 3.46D-07 4.42D-05. 19 vectors produced by pass 5 Test12= 1.14D-14 1.04D-09 XBig12= 4.75D-11 9.28D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.04D-09 XBig12= 2.30D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.72D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.373 10.032 192.486 6.549 -4.631 92.395 573.011 20.328 492.513 14.911 -27.589 157.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2303.500S Wed Mar 7 11:18:44 2018 -18.86428 -18.81972 -18.81406 -18.81261 -18.80316 -18.80313 -18.78630 -14.22576 -14.21555 -14.06685 -10.08794 -10.01907 -10.01592 -10.00023 -9.98780 -9.98769 -9.96326 -9.96129 -9.95288 -9.93197 -1.12177 -1.11229 -1.07139 -0.99118 -0.96675 -0.96098 -0.95693 -0.91455 -0.84114 -0.78631 -0.76577 -0.73988 -0.67438 -0.66611 -0.65234 -0.64752 -0.60563 -0.57698 -0.56033 -0.53251 -0.51490 -0.50185 -0.48960 -0.48391 -0.48300 -0.47489 -0.47288 -0.46922 -0.44916 -0.44752 -0.43676 -0.43233 -0.42468 -0.41352 -0.40547 -0.40305 -0.39624 -0.38298 -0.37631 -0.37375 -0.35947 -0.32921 -0.32423 -0.31281 -0.28601 -0.28085 -0.27853 -0.27225 -0.27001 -0.26138 -0.25660 -0.25249 -0.24220 -0.23207 -0.15183 -0.14089 -0.10884 -0.07301 -0.05187 -0.00843 0.02489 0.03401 0.05371 0.06498 0.06591 0.06923 0.08287 0.08744 0.09099 0.10335 0.11550 0.12883 0.13161 0.13226 0.14037 0.14573 0.14676 0.15361 0.15765 0.17529 0.17958 0.19082 0.19938 0.20073 0.20910 0.22468 0.23428 0.23674 0.24979 0.25298 0.26496 0.27332 0.27706 0.29204 0.30080 0.30339 0.31260 0.32279 0.32585 0.33706 0.34045 0.34173 0.35013 0.36059 0.36235 0.36920 0.37953 0.39934 0.41803 0.42242 0.42342 0.43087 0.43853 0.45663 0.47777 0.48943 0.50480 0.51498 0.52176 0.52325 0.53941 0.54949 0.55908 0.57025 0.57471 0.58374 0.60441 0.60612 0.61807 0.64519 0.65697 0.66359 0.66704 0.67906 0.69053 0.69932 0.70591 0.71661 0.73589 0.74701 0.76749 0.78685 0.80309 0.80385 0.81716 0.83495 0.84909 0.87029 0.88708 0.89785 0.89896 0.92418 0.92525 0.95267 0.96606 0.98852 1.01068 1.03155 1.04476 1.05565 1.05824 1.09173 1.11740 1.12378 1.14601 1.15835 1.17345 1.25835 1.28011 1.31181 1.34102 1.34571 1.38737 1.42670 1.51447 1.55300 1.58481 1.60251 1.65241 1.71814 1.73426 1.77087 22.21604 22.36727 22.49745 22.52086 22.54579 22.57030 22.60116 22.62043 22.67567 22.73728 31.32390 31.35046 31.52340 41.40712 41.44246 41.44617 41.47329 41.50549 41.53837 41.56355 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 O O O N N N C C C C C C C C C C H H H H H H H H H H H -0.427498 -0.406037 -0.235961 -0.188387 -0.239803 -0.213095 -0.204234 -0.434652 0.024910 0.015430 0.147198 -0.398543 -0.689459 0.350041 0.190480 0.224067 -0.279127 -0.507987 -0.447226 0.453201 0.405295 0.247499 0.213585 0.249234 0.235389 0.231384 0.282357 0.337776 0.292244 0.376567 0.395353 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 18 19 20 O O O O O O O N N N C C C C C C C C C C -0.050930 -0.010683 -0.235961 -0.188387 -0.239803 -0.213095 -0.204234 -0.029357 0.024910 0.015430 0.147198 0.062541 0.026548 0.350041 0.190480 0.224067 0.003230 -0.170211 -0.154982 0.453201 0.00000 2.83290506e+00 -2.33536485e+00 6.60902638e-01 2.52372861e+02 1.00317817e+01 1.92486415e+02 6.54850763e+00 -4.63080535e+00 9.23951954e+01 0.0007 0.0010 0.0012 4.4090 8.0705 10.0423 19.7106 41.3573 51.3317 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 19.5845 41.3493 51.3312 62.1930 74.3152 89.7715 120.7074 141.6998 161.0043 168.6091 180.3767 189.1343 207.3261 247.0126 286.8478 306.0016 319.1149 345.1093 371.0690 383.9393 387.8055 419.2368 447.9084 503.6737 518.5017 528.7006 565.8229 574.4914 598.6896 631.2228 653.2788 660.0363 673.5144 707.5873 711.0515 732.6652 740.4599 756.0918 798.6686 811.7411 847.9967 872.5231 895.2795 939.1150 968.4079 984.3346 1002.0142 1017.5438 1041.7412 1053.7653 1107.9125 1124.6298 1140.8507 1149.2995 1168.6928 1176.9545 1210.5098 1230.8564 1265.6404 1297.5873 1314.5324 1324.7500 1346.8508 1364.8651 1380.6980 1383.3440 1406.8486 1451.2476 1457.9865 1471.6667 1478.1765 1486.7392 1521.7831 1579.8651 1626.5711 1627.7919 2977.3817 3008.8633 3083.7004 3099.9318 3134.5399 3176.6840 3187.6928 3199.2823 3242.6451 3473.6498 3492.2395 8.6023 8.1804 7.8874 11.4178 11.2956 7.7332 6.8207 3.9954 2.1593 7.5416 3.7903 2.0760 5.2183 2.6615 6.1666 4.4006 5.9819 6.8183 5.6439 7.8248 5.1409 5.6003 4.1854 8.9996 3.2371 2.2791 1.9702 2.5910 4.1161 2.1150 3.6060 6.2511 5.0653 6.9348 4.3241 4.0661 4.7996 11.2196 2.1830 1.7523 1.4566 5.0398 2.2959 2.8099 1.4125 1.5405 1.3265 4.2279 2.7693 2.2440 3.4767 1.7214 2.0766 2.6135 1.8901 7.2330 2.8101 2.2513 1.7256 2.3502 2.6464 1.3016 4.4013 4.7263 4.2666 1.2470 1.1966 4.2044 1.0850 1.1054 1.0634 2.4445 3.0530 4.9468 7.7995 7.6533 1.0660 1.0383 1.0988 1.1003 1.0970 1.0898 1.0918 1.0951 1.0783 1.0652 1.0640 0.0019 0.0082 0.0122 0.0260 0.0368 0.0367 0.0586 0.0473 0.0330 0.1263 0.0727 0.0438 0.1322 0.0957 0.2990 0.2428 0.3589 0.4785 0.4579 0.6796 0.4555 0.5799 0.4947 1.3452 0.5128 0.3754 0.3716 0.5038 0.8692 0.4965 0.9067 1.6045 1.3538 2.0457 1.2881 1.2860 1.5504 3.7790 0.8204 0.6803 0.6171 2.2606 1.0842 1.4601 0.7805 0.8794 0.7847 2.5792 1.7707 1.4681 2.5144 1.2828 1.5924 2.0340 1.5210 5.9032 2.4261 2.0096 1.6285 2.3315 2.6943 1.3459 4.7040 5.1875 4.7922 1.4059 1.3954 5.2172 1.3589 1.4106 1.3690 3.1835 4.1657 7.2747 12.1580 11.9480 5.5678 5.5386 6.1561 6.2295 6.3505 6.4794 6.5365 6.6038 6.6804 7.5730 7.6454 0.8180 0.0871 0.2549 0.6577 0.6024 1.2748 5.1868 5.1680 0.9187 8.8517 4.3833 1.0321 2.1527 1.5466 2.0391 1.7894 0.0958 3.2516 4.8996 0.6762 2.9236 0.5439 0.4092 9.6419 43.4882 94.8634 97.9428 96.0210 19.4826 48.2045 76.1912 30.0888 87.4407 10.7053 0.1544 6.8816 8.7607 7.0711 44.2533 43.0752 33.7274 2.4387 16.4836 15.1642 24.5138 26.2484 1.7562 93.6411 216.5257 9.4602 52.1649 2.0727 18.7073 53.6983 38.9870 377.8026 454.8044 38.9861 40.5569 23.5741 117.4720 14.5606 168.9158 49.3776 51.7703 23.0021 31.5110 16.7518 6.8369 9.2238 15.6137 27.9754 167.8641 129.4268 392.1889 143.4867 55.0751 17.7948 9.2543 24.4614 12.4039 2.4610 19.6763 0.4790 150.5932 46.9355 33.4765 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.03 0.08 0.19 -0.17 0.06 -0.20 0.45 0.05 0.08 0.01 -0.02 -0.07 0.01 -0.05 -0.16 -0.06 0.02 0.15 -0.04 0.03 0.14 -0.01 -0.05 -0.09 0.00 -0.03 -0.09 -0.05 0.02 0.11 0.00 -0.02 -0.01 -0.05 0.03 0.16 -0.09 -0.08 -0.06 -0.02 -0.04 -0.07 0.13 0.04 -0.04 -0.01 -0.03 -0.06 -0.04 -0.03 -0.06 -0.02 -0.01 0.00 -0.04 -0.02 0.00 -0.04 0.00 0.04 -0.01 -0.05 -0.11 -0.18 0.00 0.17 -0.03 0.07 0.23 -0.02 -0.17 -0.18 -0.25 -0.13 -0.04 -0.06 0.00 0.02 -0.04 -0.04 -0.11 -0.01 0.00 0.02 -0.06 -0.01 0.01 0.22 0.10 0.18 -0.11 0.10 -0.21 0.04 -0.06 -0.18 -0.01 -0.04 0.17 0.22 -0.21 0.07 -0.04 0.02 0.42 -0.04 0.02 -0.09 0.00 -0.01 -0.10 -0.02 0.00 0.05 -0.01 0.01 -0.17 -0.03 0.02 0.11 -0.01 0.00 -0.03 -0.01 0.05 -0.04 -0.02 0.07 -0.06 -0.08 0.17 0.02 -0.01 0.01 -0.10 0.08 -0.07 0.07 -0.02 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