Gaussian 09 GINC-KIMIK2029 CBGUSER 000227516 EM64L-G09RevD.01 7-Jan-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 295.62039999999985 0 1 AuxInfo=1/0/N:15,16,17,20,21,13,14,19,10,12,11,18,1,6,5,8,7,4,9,2,3/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,17.2,20.1,21.1/rA:30ClO1O1NNN2N2N2NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;;;s2s3;;s4s7s10;s5s8s10;s6s10;s5;s4;s14;s14;s1s7s8;s9;s16s19;s17s19;s5;s13;s15;s15;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11214.inp" -scrdir="/scratch/" chk=000227516.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 000227516 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 35 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 R32 1 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 10 13 14 14 15 15 15 16 16 17 17 19 19 20 21 18 9 9 6 11 15 12 14 22 13 11 18 12 18 19 11 12 13 23 16 17 24 25 26 20 27 21 28 20 21 29 30 1.7149 1.2217 1.2207 1.3717 1.3892 1.4691 1.3975 1.4239 1.0269 1.353 1.3814 1.3486 1.3627 1.3862 1.4709 1.4459 1.4279 1.4352 1.0787 1.4195 1.4068 1.1069 1.1069 1.1086 1.3875 1.0889 1.3908 1.0989 1.4068 1.4054 1.0969 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 12 12 14 4 11 12 2 2 3 11 11 12 4 4 7 5 5 8 6 6 10 5 5 16 4 4 4 24 24 25 14 14 20 14 14 21 1 1 7 9 9 20 16 16 19 17 17 19 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 15 15 14 22 22 13 18 18 3 19 19 12 13 13 7 10 10 8 10 10 10 23 23 16 17 17 24 25 26 25 26 26 20 27 27 21 28 28 7 8 8 20 21 21 19 29 29 19 30 30 110.8418 121.5761 127.5822 128.7902 115.3689 115.8408 108.0146 113.0686 118.3956 124.6442 117.5844 117.7714 116.3607 104.9108 138.7285 129.227 106.2463 124.5267 121.3803 118.9004 119.7194 109.9866 122.2224 127.791 115.449 124.3245 120.2265 110.637 110.6376 109.9566 108.0393 108.7565 108.754 119.8262 120.8832 119.2906 119.6762 121.172 119.1518 117.2598 114.8112 127.929 119.5277 119.7838 120.6885 119.6295 120.8658 119.5047 119.9531 120.4847 119.5623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 6 6 15 15 6 6 6 11 11 11 14 14 22 22 12 12 22 22 4 4 18 18 11 11 18 18 12 12 2 2 3 3 12 12 13 13 11 11 13 13 11 11 12 12 5 5 17 17 5 5 16 16 14 14 27 27 14 14 28 28 9 9 21 21 9 9 20 20 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 6 6 11 11 11 11 15 15 15 15 15 15 12 12 12 12 14 14 14 14 13 13 11 11 18 18 12 12 18 18 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 13 13 7 10 7 10 24 25 26 24 25 26 8 10 8 10 16 17 16 17 10 23 4 10 1 8 5 10 1 7 20 21 20 21 4 7 4 7 5 8 5 8 6 23 6 23 20 27 20 27 21 28 21 28 19 29 19 29 19 30 19 30 16 29 16 29 17 30 17 30 0.002 -179.9887 179.9958 0.0 -0.0141 179.9901 -59.7447 59.9537 -179.8968 120.2662 -120.0354 0.1141 -0.0042 179.992 -179.9931 0.0031 -179.9733 0.0392 0.0156 -179.9719 -0.0033 179.9974 -179.9962 -0.0011 179.9995 0.0014 179.9929 -0.0033 -179.9974 0.0008 0.0393 -179.9593 -179.9625 0.0389 179.9949 -0.0011 -0.0019 -179.998 -179.9929 0.0034 0.0025 179.9988 0.0033 -179.9975 -179.9925 0.0067 179.9922 -0.0085 -0.0197 179.9795 -179.991 0.0 0.022 -179.9869 0.0042 -179.9943 -179.9951 0.0064 -0.0089 179.9899 179.9998 -0.0013 -179.9896 0.0089 0.009 -179.9925 179.9919 -0.0069 -0.0066 179.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 11026 NPrTT= 57083 LenC2= 8980 LenP2D= 28930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.32D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00753 0.00777 0.01286 0.01374 0.01550 0.01631 0.01640 0.01699 0.01719 0.01722 0.01774 0.01788 0.01835 0.01904 0.01933 0.01956 0.02029 0.02046 0.02092 0.02105 0.02118 0.02139 0.02153 0.02169 0.07438 0.07682 0.09591 0.15109 0.15400 0.16000 0.16000 0.16000 0.16000 0.16008 0.16049 0.16079 0.17261 0.21859 0.22239 0.23090 0.24087 0.24421 0.24785 0.25000 0.25000 0.25000 0.25000 0.25000 0.25030 0.25201 0.26939 0.30872 0.32761 0.32926 0.32928 0.33535 0.33950 0.33967 0.34105 0.34941 0.35831 0.36264 0.37003 0.37882 0.39783 0.40249 0.40570 0.41628 0.43277 0.43883 0.44332 0.44468 0.45147 0.45818 0.46280 0.47759 0.48319 0.48982 0.51886 0.52936 0.54382 0.60592 0.77289 0.94844 RFO step: Lambda=-3.72868247D-07. 1 2 0.00075443 0.00000041 0.00000038 0.00000009 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 R32 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 3.42592 2.44599 2.44329 2.64650 2.60528 2.76457 2.62104 2.67418 1.93261 2.57519 2.58674 2.53743 2.57898 2.56939 2.78908 2.71077 2.71214 2.70955 2.05805 2.69604 2.69123 2.08287 2.08294 2.08041 2.64780 2.07337 2.65542 2.06009 2.67142 2.66888 2.06482 2.06567 1.94372 2.10854 2.23093 2.28878 1.99424 2.00016 1.84624 1.95093 2.06073 2.16285 2.05909 2.06125 2.01309 1.83027 2.43982 2.21932 1.86544 2.19842 2.10447 2.09382 2.08490 1.93911 2.06564 2.27844 2.03161 2.16278 2.08880 1.92213 1.92248 1.88189 1.90572 1.91579 1.91577 2.10729 2.09297 2.08293 2.08664 2.08011 2.11644 2.02402 2.00086 2.25830 2.07853 2.08616 2.11849 2.07310 2.12509 2.08500 2.09205 2.10982 2.08131 0.00046 3.14151 -3.14133 -0.00024 0.00085 -3.14124 -1.04786 1.05510 -3.13789 2.09309 -2.08713 0.00307 -0.00169 3.13957 3.14001 -0.00192 3.14002 -0.00222 -0.00168 3.13926 -0.00050 -3.14149 3.14133 0.00033 3.14134 0.00059 -3.14149 0.00043 3.14143 -0.00099 -0.00069 3.14132 3.14045 -0.00072 3.14134 -0.00075 -0.00007 3.14103 -3.14095 0.00032 0.00037 -3.14155 0.00036 3.14126 -3.14097 -0.00007 3.14119 -0.00042 0.00021 -3.14139 -3.14109 0.00021 -0.00017 3.14114 -0.00001 -3.14156 -3.14159 0.00005 -0.00007 3.14137 -3.14138 0.00007 -3.14140 0.00015 -0.00024 3.14131 3.14145 -0.00001 0.00028 -3.14117 0.00003 -0.00010 -0.00012 0.00003 -0.00001 -0.00006 -0.00004 -0.00011 -0.00002 -0.00008 -0.00004 0.00005 0.00010 -0.00007 -0.00006 -0.00020 -0.00004 0.00012 0.00002 0.00003 0.00005 -0.00002 -0.00002 -0.00003 -0.00010 0.00003 -0.00005 -0.00004 0.00003 0.00001 0.00004 0.00004 0.00010 -0.00011 0.00001 0.00000 0.00003 -0.00003 -0.00014 0.00002 -0.00003 0.00004 -0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00003 0.00000 0.00008 -0.00005 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00001 -0.00002 -0.00003 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00003 -0.00003 0.00007 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00006 -0.00009 0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00004 -0.00006 -0.00001 0.00000 0.00014 -0.00006 -0.00008 -0.00012 0.00005 0.00006 -0.00017 0.00007 0.00000 0.00009 -0.00004 -0.00005 -0.00006 -0.00002 0.00009 0.00006 -0.00007 0.00001 -0.00007 0.00000 0.00007 0.00012 -0.00012 0.00000 0.00006 -0.00008 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00007 0.00002 -0.00009 -0.00005 -0.00006 0.00011 -0.00006 0.00002 0.00004 -0.00006 0.00001 0.00005 -0.00005 -0.00003 0.00003 0.00003 0.00001 0.00000 -0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00004 0.00017 -0.00004 0.00009 -0.00004 0.00006 0.00003 0.00013 0.00005 0.00000 -0.00002 -0.00002 0.00007 -0.00002 0.00007 -0.00006 -0.00003 0.00006 -0.00021 -0.00020 0.00014 0.00015 0.00002 0.00002 0.00000 0.00000 -0.00011 0.00002 -0.00008 0.00005 -0.00003 0.00002 -0.00006 0.00000 0.00009 0.00007 0.00000 -0.00003 -0.00010 -0.00006 0.00000 0.00004 0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00014 -0.00015 -0.00018 0.00013 -0.00014 -0.00011 -0.00007 -0.00020 -0.00007 -0.00011 -0.00014 0.00007 0.00016 -0.00012 -0.00030 -0.00032 -0.00017 0.00021 0.00010 0.00006 0.00011 -0.00007 -0.00007 -0.00010 -0.00021 0.00009 -0.00010 -0.00015 0.00013 0.00011 0.00012 0.00011 0.00007 -0.00027 0.00021 0.00018 0.00009 -0.00028 -0.00017 -0.00008 -0.00006 -0.00003 -0.00002 0.00006 0.00014 -0.00007 -0.00007 -0.00015 0.00009 0.00005 -0.00003 0.00014 -0.00011 0.00008 0.00002 -0.00010 -0.00018 0.00017 0.00001 0.00001 0.00002 -0.00015 0.00002 0.00005 0.00005 -0.00003 0.00017 -0.00014 -0.00006 0.00020 -0.00014 -0.00006 0.00001 0.00005 0.00008 0.00010 -0.00018 0.00014 -0.00019 0.00005 0.00011 -0.00011 0.00000 -0.00079 -0.00048 0.00038 0.00050 0.00005 0.00017 0.00016 0.00021 0.00018 0.00052 0.00056 0.00054 -0.00088 0.00002 -0.00088 0.00002 -0.00047 -0.00024 -0.00047 -0.00024 0.00077 0.00026 0.00021 0.00007 0.00147 -0.00051 0.00024 -0.00065 -0.00113 0.00083 0.00032 0.00028 0.00012 0.00008 -0.00011 0.00001 -0.00002 0.00010 -0.00060 0.00029 -0.00073 0.00016 -0.00048 0.00011 -0.00036 0.00023 -0.00002 -0.00003 -0.00024 -0.00026 -0.00002 0.00007 0.00022 0.00031 0.00011 0.00004 0.00013 0.00005 -0.00007 0.00002 -0.00016 -0.00008 -0.00001 0.00007 0.00004 0.00011 -0.00002 -0.00010 -0.00006 -0.00014 0.00011 -0.00012 -0.00015 0.00010 -0.00007 -0.00012 -0.00007 -0.00023 -0.00005 -0.00012 -0.00011 0.00008 0.00018 -0.00013 -0.00024 -0.00041 -0.00013 0.00023 0.00007 0.00005 0.00011 -0.00007 -0.00007 -0.00008 -0.00021 0.00008 -0.00010 -0.00012 0.00009 0.00006 0.00012 0.00011 0.00021 -0.00033 0.00013 0.00006 0.00015 -0.00021 -0.00034 -0.00001 -0.00006 0.00005 -0.00006 0.00001 0.00008 -0.00009 0.00001 -0.00009 0.00002 0.00007 -0.00010 0.00014 -0.00004 0.00020 -0.00010 -0.00010 -0.00012 0.00009 0.00004 0.00000 0.00000 -0.00018 0.00004 0.00007 0.00006 -0.00004 0.00017 -0.00013 -0.00006 0.00019 -0.00013 0.00000 0.00003 -0.00004 0.00003 0.00005 -0.00008 0.00008 -0.00017 0.00009 0.00005 -0.00010 0.00004 -0.00084 -0.00051 0.00041 0.00053 0.00005 0.00017 0.00012 0.00017 0.00014 0.00050 0.00056 0.00053 -0.00084 0.00019 -0.00092 0.00011 -0.00051 -0.00018 -0.00044 -0.00011 0.00082 0.00026 0.00019 0.00005 0.00154 -0.00053 0.00031 -0.00071 -0.00116 0.00089 0.00012 0.00009 0.00026 0.00023 -0.00009 0.00003 -0.00002 0.00010 -0.00071 0.00031 -0.00081 0.00021 -0.00051 0.00013 -0.00041 0.00023 0.00007 0.00003 -0.00024 -0.00029 -0.00013 0.00000 0.00022 0.00035 0.00012 0.00003 0.00017 0.00007 -0.00008 0.00003 -0.00021 -0.00010 -0.00001 0.00008 0.00002 0.00011 -0.00001 -0.00011 -0.00005 -0.00015 3.42603 2.44587 2.44314 2.64660 2.60521 2.76444 2.62096 2.67395 1.93256 2.57508 2.58663 2.53750 2.57916 2.56926 2.78883 2.71036 2.71201 2.70979 2.05812 2.69610 2.69134 2.08280 2.08287 2.08033 2.64759 2.07345 2.65531 2.05997 2.67151 2.66893 2.06494 2.06578 1.94392 2.10821 2.23106 2.28885 1.99439 1.99995 1.84590 1.95092 2.06067 2.16291 2.05902 2.06126 2.01317 1.83018 2.43984 2.21923 1.86547 2.19849 2.10437 2.09396 2.08486 1.93931 2.06554 2.27834 2.03148 2.16287 2.08884 1.92213 1.92249 1.88171 1.90576 1.91586 1.91583 2.10725 2.09314 2.08279 2.08658 2.08030 2.11631 2.02403 2.00090 2.25826 2.07856 2.08621 2.11842 2.07318 2.12492 2.08509 2.09211 2.10972 2.08135 -0.00038 3.14100 -3.14092 0.00029 0.00091 -3.14107 -1.04774 1.05527 -3.13774 2.09360 -2.08657 0.00359 -0.00253 3.13976 3.13909 -0.00181 3.13950 -0.00241 -0.00212 3.13916 0.00032 -3.14123 3.14152 0.00038 -3.14030 0.00006 -3.14118 -0.00028 3.14027 -0.00010 -0.00057 3.14141 3.14071 -0.00049 3.14125 -0.00072 -0.00008 3.14113 3.14153 0.00063 -0.00044 -3.14135 -0.00015 3.14139 -3.14139 0.00015 3.14126 -0.00039 -0.00003 3.14151 -3.14122 0.00022 0.00005 3.14149 0.00011 -3.14153 -3.14142 0.00012 -0.00015 3.14140 -3.14158 -0.00003 -3.14141 0.00023 -0.00022 3.14143 3.14143 -0.00012 0.00024 -3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000038 0.005017 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.905534e-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 R32 1 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 10 13 14 14 15 15 15 16 16 17 17 19 19 20 21 18 9 9 6 11 15 12 14 22 13 11 18 12 18 19 11 12 13 23 16 17 24 25 26 20 27 21 28 20 21 29 30 1.8129 1.2944 1.2929 1.4005 1.3787 1.4629 1.387 1.4151 1.0227 1.3627 1.3688 1.3427 1.3647 1.3597 1.4759 1.4345 1.4352 1.4338 1.0891 1.4267 1.4241 1.1022 1.1022 1.1009 1.4012 1.0972 1.4052 1.0902 1.4137 1.4123 1.0927 1.0931 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 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 6 6 11 12 12 14 4 11 12 2 2 3 11 11 12 4 4 7 5 5 8 6 6 10 5 5 16 4 4 4 24 24 25 14 14 20 14 14 21 1 1 7 9 9 20 16 16 19 17 17 19 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 15 15 14 22 22 13 18 18 3 19 19 12 13 13 7 10 10 8 10 10 10 23 23 16 17 17 24 25 26 25 26 26 20 27 27 21 28 28 7 8 8 20 21 21 19 29 29 19 30 30 111.3669 120.8103 127.8228 131.1376 114.2616 114.6008 105.7816 111.7801 118.0714 123.9223 117.977 118.1007 115.3415 104.8669 139.7916 127.1576 106.8821 125.9603 120.5773 119.967 119.4557 111.1026 118.3524 130.545 116.4025 123.9181 119.6794 110.1299 110.1502 107.8242 109.1895 109.7669 109.7653 120.7386 119.9185 119.3428 119.5557 119.1815 121.2628 115.968 114.641 129.391 119.0911 119.5283 121.3807 118.7798 121.7585 119.4618 119.8659 120.8838 119.2503 -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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 15 6 6 15 15 6 6 6 11 11 11 14 14 22 22 12 12 22 22 4 4 18 18 11 11 18 18 12 12 2 2 3 3 12 12 13 13 11 11 13 13 11 11 12 12 5 5 17 17 5 5 16 16 14 14 27 27 14 14 28 28 9 9 21 21 9 9 20 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 6 6 11 11 11 11 15 15 15 15 15 15 12 12 12 12 14 14 14 14 13 13 11 11 18 18 12 12 18 18 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 13 13 7 10 7 10 24 25 26 24 25 26 8 10 8 10 16 17 16 17 10 23 4 10 1 8 5 10 1 7 20 21 20 21 4 7 4 7 5 8 5 8 6 23 6 23 20 27 20 27 21 28 21 28 19 29 19 29 19 30 19 30 16 29 16 29 17 30 17 0.0263 179.9952 -179.9849 -0.0137 0.0489 -179.98 -60.038 60.4529 -179.7876 119.9254 -119.5837 0.1758 -0.0967 179.8842 179.9092 -0.1098 179.9097 -0.1274 -0.0962 179.8666 -0.0286 -179.9943 179.9849 0.0189 -180.0143 0.0337 -179.9941 0.0249 179.9908 -0.0566 -0.0395 179.9846 179.9346 -0.0413 179.9856 -0.0428 -0.0038 179.9678 180.037 0.0182 0.0212 -179.9977 0.0206 179.9809 -179.9645 -0.0043 179.9768 -0.0241 0.0123 180.0114 -179.9714 0.0123 -0.0097 179.974 -0.0007 -179.9982 -179.9999 0.0027 -0.0043 179.9875 -179.9876 0.0042 -179.9891 0.0085 -0.0136 179.9839 179.9916 -0.0004 0.0162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.62039999999985 AuxInfo=1/0/N:15,16,17,20,21,13,14,19,10,12,11,18,1,6,5,8,7,4,9,2,3/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,17.2,20.1,21.1/rA:30ClO1O1NNN2N2N2NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;;;s2s3;;s4s7s10;s5s8s10;s6s10;s5;s4;s14;s14;s1s7s8;s9;s16s19;s17s19;s5;s13;s15;s15;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.368564 0.000000 8.186782 2.162932 0.000000 5.118857 11.007807 10.797117 0.000000 5.021623 6.320949 6.360140 4.700216 0.000000 6.138637 10.736041 10.797675 1.371707 4.465574 0.000000 2.622631 10.040282 9.377300 2.503082 4.263930 3.619304 0.000000 2.618699 7.599675 6.940400 4.115152 2.406936 4.612125 2.457362 0.000000 8.262339 1.221738 1.220673 10.284764 5.680533 10.145465 9.115917 6.659104 0.000000 4.443162 8.741300 8.605368 2.268152 2.433239 2.284224 2.502681 2.413483 8.039843 0.000000 3.869354 9.914323 9.549951 1.389187 3.725908 2.273186 1.381435 2.747732 9.114933 1.445942 0.000000 3.895608 7.473771 7.208193 3.594747 1.397534 3.704659 2.866408 1.362692 6.699524 1.427856 2.441920 0.000000 5.828735 9.407304 9.553505 2.204530 3.193968 1.352957 3.623027 3.829266 8.852994 1.435200 2.284408 2.679363 0.000000 5.395389 4.946545 4.947289 6.063866 1.423857 5.888708 5.277026 2.999592 4.260008 3.800913 4.984326 2.544343 4.614197 0.000000 5.686033 12.422582 12.114341 1.469078 6.138959 2.479949 3.160187 5.269702 11.660451 3.708008 2.564648 4.962841 3.604564 7.476429 0.000000 6.813601 4.120022 4.722236 7.062383 2.404064 6.655224 6.585489 4.396890 3.757611 4.811142 6.129931 3.753194 5.312548 1.419537 8.516778 0.000000 4.776960 4.726723 4.131165 6.670101 2.503088 6.753923 5.351535 2.895080 3.764407 4.510481 5.421070 3.093486 5.586938 1.406802 7.984647 2.450478 0.000000 1.714896 8.928641 8.123692 3.625338 3.657993 4.503232 1.348611 1.386220 7.943568 2.729859 2.277519 2.361182 4.115758 4.383493 4.478787 5.772954 4.202612 0.000000 7.117284 2.306644 2.308014 8.823239 4.209953 8.675248 7.741235 5.295481 1.470936 6.573212 7.672972 5.246030 7.386516 2.789073 10.208869 2.415451 2.421087 6.622136 0.000000 7.557573 2.733667 3.574742 8.385614 3.688309 8.031081 7.701724 5.366786 2.486475 6.120821 7.382826 4.956182 6.692843 2.428889 9.827262 1.387502 2.817877 6.750626 1.406829 0.000000 5.794667 3.575085 2.741383 8.060582 3.753008 8.114470 6.681513 4.228641 2.488507 5.889116 6.808720 4.479088 6.913361 2.418885 9.373011 2.810088 1.390846 5.473150 1.405433 2.443895 0.000000 5.906553 6.619330 6.960734 4.691138 1.026900 4.159676 4.791777 3.295591 6.146343 2.548018 3.980468 2.058488 2.810886 2.087229 6.160107 2.507073 3.384122 4.419580 4.704504 3.892587 4.506056 0.000000 6.700845 9.083809 9.472445 3.232409 3.217481 2.133145 4.644559 4.471798 8.659761 2.262875 3.339649 3.170613 1.078661 4.553158 4.566494 4.966789 5.718133 4.990356 7.221442 6.350397 6.953388 2.517008 0.000000 6.396211 12.969430 12.722234 2.128326 6.690342 2.803972 3.914984 5.952996 12.238898 4.293434 3.280197 5.580452 4.007850 8.043965 1.106936 9.027317 8.606313 5.203967 10.784856 10.352194 9.990168 6.636815 4.872473 0.000000 6.393593 12.968939 12.720873 2.128337 6.689705 2.805346 3.912856 5.951280 12.237969 4.292863 3.278996 5.579415 4.008444 8.043139 1.106939 9.026975 8.604853 5.201812 10.783923 10.351738 9.988757 6.636714 4.873434 1.791509 0.000000 5.040306 12.572959 12.073356 2.121052 6.420735 3.386709 2.762744 5.135450 11.726948 4.068467 2.695354 5.121448 4.318178 7.665183 1.108586 8.824788 7.982352 4.106842 10.306739 10.073930 9.348675 6.610666 5.353441 1.800953 1.800928 0.000000 7.464031 4.775663 5.678693 6.953355 2.614015 6.344575 6.869608 4.917847 4.627095 4.793242 6.203660 4.007168 4.993823 2.188095 8.422432 1.088942 3.441099 6.240064 3.400360 2.142276 3.899020 2.263478 4.447819 8.873490 8.873592 8.861690 0.000000 3.711543 5.690139 4.790326 6.235486 2.788453 6.536904 4.590800 2.184685 4.639207 4.252794 4.900871 2.846616 5.510978 2.187918 7.445829 3.454290 1.098882 3.338278 3.412730 3.916699 2.151979 3.795073 5.846374 8.103294 8.101348 7.311424 4.362407 0.000000 8.649026 2.420764 3.902721 9.216891 4.568960 8.743989 8.701789 6.413613 2.691715 6.973279 8.294246 5.901785 7.392022 3.431916 10.675549 2.165642 3.914592 7.799777 2.168499 1.096912 3.431976 4.587729 6.918869 11.166945 11.166778 10.989443 2.483016 5.013326 0.000000 5.753970 3.908131 2.433006 8.687330 4.661030 8.878567 7.051300 4.667624 2.696886 6.609802 7.372462 5.181969 7.742498 3.419420 9.924870 3.907505 2.165184 5.759460 2.168422 3.433229 1.097583 5.492660 7.878464 10.565936 10.564194 9.787851 4.996397 2.482990 4.328667 0.000000 0.6089653 0.1216650 0.1014712 -14.08376 -14.06004 -14.03793 -14.03232 -10.03927 -10.03313 -10.00891 -9.99209 -9.96747 -9.96331 -9.95872 -9.95257 -9.94190 -9.94151 -9.93755 -9.92706 -9.20637 -7.03205 -7.01865 -7.01693 -1.16909 -1.00866 -0.99822 -0.95250 -0.91786 -0.84829 -0.82665 -0.81622 -0.80410 -0.75579 -0.73685 -0.71715 -0.68482 -0.66121 -0.62891 -0.61436 -0.58962 -0.56937 -0.55389 -0.53850 -0.52208 -0.50499 -0.49984 -0.49338 -0.48249 -0.46181 -0.45242 -0.43782 -0.43151 -0.42954 -0.42639 -0.42509 -0.42006 -0.40730 -0.39321 -0.38769 -0.37930 -0.37429 -0.35233 -0.33751 -0.30597 -0.29920 -0.29273 -0.28846 -0.27410 -0.26328 -0.26278 -0.26040 -0.25802 -0.24685 -0.23916 -0.23522 -0.22107 -0.12310 -0.09694 -0.07186 -0.06471 -0.03694 -0.02594 0.00126 0.01599 0.05814 0.06410 0.06750 0.08319 0.08656 0.09458 0.10310 0.11018 0.11922 0.13041 0.13527 0.13854 0.14919 0.15081 0.15777 0.16799 0.17462 0.18325 0.19837 0.20089 0.20235 0.21106 0.22172 0.22563 0.22614 0.24022 0.25061 0.25098 0.25969 0.26523 0.27554 0.27685 0.28927 0.30049 0.30189 0.30388 0.31051 0.31474 0.31917 0.32233 0.33131 0.33508 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3.583777 1.386994 3.735542 2.858841 1.364739 6.739907 1.435202 2.424847 0.000000 5.901112 9.499927 9.662360 2.203734 3.234818 1.362734 3.607112 3.836327 8.906837 1.433834 2.273554 2.694223 0.000000 5.457291 5.026401 5.026434 6.065063 1.415116 5.930338 5.276853 3.014179 4.286906 3.813426 4.974351 2.551233 4.644027 0.000000 5.673315 12.492198 12.171410 1.462945 6.130882 2.490041 3.103235 5.222318 11.678048 3.693342 2.552356 4.940871 3.598093 7.465836 0.000000 6.882416 4.172433 4.798491 7.071970 2.415267 6.698728 6.589532 4.417261 3.769878 4.824577 6.124380 3.763933 5.345447 1.426685 8.517200 0.000000 4.839020 4.813970 4.187252 6.687936 2.505962 6.818245 5.374923 2.932657 3.785028 4.549258 5.434073 3.125271 5.638324 1.424136 7.986357 2.464886 0.000000 1.812917 9.027894 8.202338 3.576442 3.615967 4.498991 1.342749 1.359663 7.985527 2.710780 2.245144 2.336143 4.091683 4.370846 4.417321 5.765111 4.217270 0.000000 7.199799 2.376148 2.376483 8.847878 4.223727 8.737709 7.775482 5.345417 1.475915 6.610482 7.690730 5.280185 7.436013 2.810992 10.220986 2.422580 2.438373 6.651913 0.000000 7.647932 2.771974 3.651013 8.413071 3.714092 8.090857 7.731962 5.415003 2.491100 6.154997 7.398966 4.989906 6.741264 2.458078 9.844914 1.401156 2.848194 6.773271 1.413653 0.000000 5.874360 3.653777 2.782379 8.092407 3.767506 8.189427 6.725506 4.286273 2.495514 5.939391 6.837247 4.523474 6.974215 2.444779 9.389588 2.823740 1.405185 5.513344 1.412308 2.464200 0.000000 5.947407 6.665754 7.018939 4.697896 1.022691 4.206494 4.766319 3.270804 6.149012 2.543191 3.958731 2.033557 2.848562 2.062375 6.160147 2.499611 3.377151 4.369448 4.701767 3.898928 4.507066 0.000000 6.817058 9.227680 9.647246 3.229460 3.330219 2.110146 4.654791 4.533090 8.773764 2.296110 3.346822 3.239358 1.089073 4.649078 4.550592 5.062335 5.834425 5.006244 7.332522 6.457509 7.077231 2.631663 0.000000 6.372008 13.029622 12.770765 2.113039 6.676835 2.797478 3.849453 5.896713 12.247775 4.268195 3.256545 5.549712 3.991916 8.026032 1.102208 9.021706 8.599283 5.132951 10.788624 10.362723 9.997478 6.633508 4.842116 0.000000 6.367440 13.030328 12.771652 2.113320 6.676802 2.800605 3.845833 5.894471 12.248478 4.268000 3.255017 5.548796 3.993702 8.026171 1.102244 9.022039 8.599522 5.129459 10.789158 10.363235 9.997923 6.633979 4.844762 1.796792 0.000000 4.973723 12.591178 12.069984 2.082831 6.354859 3.376828 2.665487 5.035491 11.689080 4.012905 2.645671 5.049242 4.277297 7.598904 1.100907 8.770038 7.926233 4.003266 10.263021 10.036781 9.308663 6.554565 5.312268 1.802112 1.802123 0.000000 7.526079 4.827355 5.768569 6.947877 2.622364 6.365957 6.855157 4.923401 4.650456 4.784966 6.180138 4.000951 5.005850 2.191050 8.410679 1.097178 3.459186 6.214416 3.417788 2.161878 3.920916 2.252843 4.517501 8.856929 8.857226 8.797452 0.000000 3.773890 5.788193 4.857240 6.228268 2.754319 6.575044 4.604534 2.208741 4.673000 4.268802 4.896161 2.853519 5.532897 2.174982 7.422796 3.447975 1.090151 3.350319 3.435462 3.938182 2.180124 3.754944 5.928283 8.069756 8.069927 7.235114 4.353610 0.000000 8.735565 2.427153 3.973982 9.244081 4.597989 8.801286 8.727259 6.457285 2.690022 7.003810 8.307194 5.932182 7.439201 3.459038 10.694084 2.183752 3.940510 7.816935 2.170657 1.092658 3.445320 4.601460 7.022505 11.179533 11.180144 10.952710 2.514069 5.030598 0.000000 5.846711 3.978712 2.439311 8.729221 4.675879 8.962800 7.115398 4.740699 2.694184 6.671214 7.415862 5.236193 7.810096 3.444026 9.951242 3.916507 2.178599 5.824626 2.167528 3.444452 1.093105 5.493698 8.006039 10.581677 10.582205 9.760124 5.013669 2.532031 4.331163 0.000000 0.5962503 0.1201072 0.1000341 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= 221 221 221 221 222 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 57083 LenC2= 8957 LenP2D= 28819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.53D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 221 221 221 221 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1399.92916146936 -1399.91475015928 0.014411310086 -1400.29420384991 -0.379453690631 -1400.30052446848 -0.006320618572 -1400.31436030163 -0.013835833152 -1400.32290706064 -0.008546759011 -1400.32582016468 -0.002913104042 -1400.32602995887 -0.000209794183 -1400.32603983301 -0.000009874147 -1400.32604323606 -0.000003403050 -1400.32600133942 0.000041896643 -1400.32600126627 0.000000073154 -1400.32600145244 -0.000000186175 -1400.32600184916 -0.000000396715 -1400.32600189596 -0.000000046803 -1400.32600190132 -0.000000005362 -1400.32600190185 -0.000000000529 -1400.32600190187 -0.000000000017 -1400.32600190188 -0.000000000009 -1400.32600190 19 1.395567439455e+03 -6.563050959413e+03 2.128589777065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42102794e+00 -1.52879254e+00 1.35260555e-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 17 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.005436842 0.039910689 -0.003805413 -0.058076222 -0.077615730 0.007807114 -0.026955024 0.093093361 -0.008883849 -0.003273205 0.023110458 -0.002205454 0.000273354 0.011464419 -0.001115251 0.010170591 -0.024907469 0.002338285 0.005662253 -0.009857416 0.000919287 0.007354863 0.004841060 -0.000523728 0.068512936 -0.013089106 0.000927717 0.012725521 0.002865817 -0.000329726 -0.014247693 0.005407896 -0.000414991 -0.002862328 -0.003289837 0.000359651 -0.005530754 0.016701539 -0.001593787 0.016530938 -0.014819813 0.001338381 0.005447650 0.000078734 -0.000024300 0.003266685 0.002348649 -0.000237996 0.009995569 0.016957039 -0.001679546 -0.001410157 -0.050071440 0.004775758 0.011340261 -0.000856318 0.000000688 -0.014482796 -0.007821615 0.000831965 -0.012713762 0.007347690 -0.000649198 -0.001060892 0.004796688 -0.000460171 0.002477269 -0.009044718 0.000865404 -0.003048203 -0.000041084 -0.001341947 -0.003014058 0.000212086 0.001344224 -0.004780137 -0.005055737 0.000509104 0.002870965 -0.004290149 0.000397020 -0.000828660 -0.007915961 0.000799106 0.000751285 0.002441319 -0.000230838 0.000340591 -0.002901050 0.000282492 0.093093361 0.018902095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1400.34577583794 -1400.34583770654 -0.000061868603 -1400.34583339147 0.000004315073 -1400.34583868650 -0.000005295027 -1400.34583877177 -0.000000085276 -1400.34583903035 -0.000000258580 -1400.34583906802 -0.000000037667 -1400.34583906937 -0.000000001348 -1400.34583906952 -0.000000000155 -1400.34583906956 -0.000000000037 -1400.34583907 10 1.394948998287e+03 -6.538008696327e+03 2.116442261751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -100.716971 -18.797480 -18.797238 -14.208913 -14.108614 -14.090811 -14.065126 -14.042598 -14.038680 -10.044047 -10.040894 -10.012374 -9.999215 -9.978017 -9.968393 -9.959360 -9.957158 -9.949302 -9.948470 -9.944170 -9.934489 -9.195996 -7.022056 -7.008400 -7.006996 -1.105974 -1.005011 -0.961043 -0.950504 -0.926327 -0.857928 -0.822716 -0.807681 -0.799152 -0.756164 -0.739390 -0.718236 -0.688689 -0.664558 -0.635082 -0.617517 -0.595043 -0.575795 -0.559401 -0.540183 -0.524301 -0.507425 -0.493305 -0.484674 -0.466690 -0.465227 -0.452877 -0.438817 -0.431315 -0.431065 -0.429868 -0.422549 -0.416220 -0.410396 -0.396195 -0.390614 -0.380863 -0.373984 -0.353077 -0.341794 -0.305977 -0.298885 -0.294698 -0.284861 -0.271897 -0.269660 -0.264735 -0.261355 -0.255338 -0.250346 -0.242797 -0.236110 -0.225755 -0.138698 -0.105142 -0.075758 -0.069749 -0.043760 -0.031733 -0.027681 0.007924 0.050888 0.061923 0.063744 0.076478 0.078238 0.085305 0.092807 0.097809 0.113089 0.125248 0.130638 0.136593 0.142507 0.150367 0.152046 0.155489 0.163234 0.179724 0.180452 0.195138 0.199160 0.201891 0.211216 0.220016 0.222228 0.228466 0.236887 0.247063 0.248385 0.260366 0.274822 0.276394 0.282769 0.296508 0.298092 0.301926 0.303799 0.309536 0.315431 0.319752 0.325855 0.329393 0.337781 0.343307 0.354939 0.356786 0.370601 0.373038 0.375944 0.392579 0.394157 0.395681 0.403719 0.426715 0.443336 0.449295 0.454784 0.457877 0.465389 0.486361 0.488566 0.504581 0.505149 0.519128 0.531936 0.533197 0.537254 0.555249 0.556853 0.580028 0.580156 0.586127 0.599812 0.613679 0.625647 0.637414 0.638306 0.660766 0.673216 0.674610 0.678758 0.687796 0.690663 0.701342 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5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97502 1.00957 1.09894 0.90566 1.80372 1.78188 1.80153 0.22687 0.22880 0.22775 0.93997 0.65833 0.90377 0.94433 0.55955 0.95630 1.13276 0.85883 0.99062 0.92985 1.18857 1.05328 1.04441 0.35732 0.28602 0.37486 1.13276 0.85883 0.99121 0.92988 1.32924 0.91490 1.04148 0.43113 0.20925 0.37195 1.15926 0.83095 0.83427 0.71575 0.99400 0.92079 1.13639 0.11336 0.07483 0.39208 1.15908 0.83116 0.81988 0.75714 0.96970 0.99406 1.16853 0.10354 0.17818 0.46037 1.16012 0.82997 0.91688 0.81862 1.03609 0.88338 0.88289 0.11719 0.06629 0.28661 1.15970 0.83036 0.88357 0.73706 1.05671 0.98248 0.90554 0.08864 0.01219 0.28565 1.15962 0.83042 0.87508 0.73394 1.10622 0.94604 0.91596 0.20646 -0.04658 0.31102 1.15966 0.83047 0.89407 0.64664 1.00294 0.94356 0.96273 0.17283 0.05388 0.31251 1.17418 0.81399 0.74357 0.45698 0.90384 0.90422 0.86293 -0.04596 -0.05531 0.25893 1.17429 0.81405 0.76922 0.24954 0.86882 0.88879 0.83511 0.04203 -0.01467 0.19700 1.17437 0.81404 0.77352 0.24692 0.88825 0.87620 0.79328 0.02700 -0.02137 0.17203 1.17432 0.81412 0.75852 0.55006 0.84643 0.94746 0.81946 0.10870 0.15361 0.23759 1.17442 0.81406 0.76915 0.32485 0.81405 0.95588 0.79254 -0.08962 -0.22431 0.19021 1.17422 0.81437 0.73715 0.70355 0.76541 0.96398 0.97284 0.08021 0.18827 0.20688 1.17433 0.81410 0.74602 0.57169 0.91738 0.91843 0.79600 0.10698 0.13304 0.25989 1.17434 0.81403 0.75298 0.56630 0.94279 0.92376 0.76240 0.02408 0.10464 0.22598 1.17439 0.81426 0.76529 0.53554 0.88720 0.82435 0.81768 0.30232 -0.00235 0.21960 1.17437 0.81402 0.76661 0.36100 0.77970 0.94750 0.85429 -0.07498 -0.24138 0.22325 1.17438 0.81405 0.75617 0.55419 0.94058 0.93209 0.74177 0.11505 0.11153 0.20894 1.17439 0.81400 0.75524 0.58083 0.92385 0.95440 0.73308 0.09017 0.13113 0.21409 0.49613 0.17872 0.51185 0.22539 0.50839 0.23850 0.50840 0.23851 0.50462 0.23014 0.51414 0.25467 0.50242 0.16276 0.50622 0.20470 0.50584 0.20496 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 Cl O O N N N N N N C C C C C C C C C C C C H H H H H H H H H 0.010155 -0.216510 -0.210623 -0.171682 -0.441634 0.001949 0.058095 -0.038179 0.020711 -0.017372 0.175809 0.255769 -0.410259 0.478765 -0.606887 -0.437865 -0.291294 -0.338282 0.395628 -0.348763 -0.371179 0.325145 0.262756 0.253118 0.253092 0.265243 0.231194 0.334819 0.289077 0.289201 0.00000 2.53605714e+00 -1.75692103e+00 1.58444985e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4460 -4.4656 0.4027 7.8521 -160.4188 -128.3030 -128.5059 3.3334 -0.3753 0.1731 -21.3429 10.7728 10.5700 3.3334 -0.3753 0.1731 412.9002 -104.4204 20.9815 -59.1456 -25.0437 6.4704 -18.8018 -20.4622 11.4150 3.9136 -11822.6932 -2091.8286 -158.0667 57.9718 11.8259 -116.4277 92.9744 41.2375 104.7897 -2338.7326 -1713.6042 -397.5916 61.1922 12.1670 -54.7542 0 -1400.3458391 9.56E-9 6.288E-5 -15.8678962,8.0093452,7.8585511,2.4782711,-0.2790398,0.1286664 C01 [X(C12H9Cl1N6O2)] 2.5360571 -1.756921 0.158445 @ -0.000004807 0.000029524 -0.000024576 0.000081320 0.000056875 -0.000023208 0.000056291 -0.000105404 -0.000010963 -0.000104824 0.000112468 0.000022792 -0.000049834 0.000048061 -0.000030495 0.000050617 -0.000172540 -0.000025051 0.000051110 -0.000088429 -0.000003483 0.000026854 0.000114426 -0.000056890 -0.000077936 0.000045539 0.000049384 0.000020382 0.000232584 -0.000056083 -0.000145550 -0.000066139 -0.000023046 0.000046745 -0.000150719 0.000082606 0.000168363 0.000053458 0.000036781 0.000105274 -0.000042913 0.000033858 0.000020525 -0.000052047 0.000010343 -0.000085952 0.000008078 -0.000010259 -0.000004801 0.000081483 -0.000003509 -0.000092464 -0.000007449 0.000061507 -0.000072029 0.000027314 -0.000021669 0.000118574 0.000005645 -0.000000342 0.000049950 -0.000047528 0.000006527 -0.000033682 0.000011125 -0.000004793 0.000000581 -0.000020504 0.000002444 -0.000016478 -0.000001234 -0.000018979 -0.000016938 0.000006127 0.000015855 -0.000025314 -0.000025493 0.000004989 -0.000012191 -0.000036871 -0.000002173 -0.000041008 -0.000012558 -0.000008291 -0.000010706 -0.000043968 0.000003509 -0.000002069 0.000041090 -0.000006784 295.62039999999985 AuxInfo=1/0/N:15,16,17,20,21,13,14,19,10,12,11,18,1,6,5,8,7,4,9,2,3/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,17.2,20.1,21.1/rA:30ClO1O1NNN2N2N2NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;;;s2s3;;s4s7s10;s5s8s10;s6s10;s5;s4;s14;s14;s1s7s8;s9;s16s19;s17s19;s5;s13;s15;s15;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000227516 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H9ClN6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.62039999999985 0 1 AuxInfo=1/0/N:15,16,17,20,21,13,14,19,10,12,11,18,1,6,5,8,7,4,9,2,3/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,17.2,20.1,21.1/rA:30ClO1O1NNN2N2N2NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;;;s2s3;;s4s7s10;s5s8s10;s6s10;s5;s4;s14;s14;s1s7s8;s9;s16s19;s17s19;s5;s13;s15;s15;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11763.inp" -scrdir="/scratch/" chk=000227516-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 000227516 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 35 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000247 0.000069 0.015108 0.003702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.254525e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1626.2715702577 236 552 236 78 78 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 30 30 30 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 0 295.62039999999985 AuxInfo=1/0/N:15,16,17,20,21,13,14,19,10,12,11,18,1,6,5,8,7,4,9,2,3/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,17.2,20.1,21.1/rA:30ClO1O1NNN2N2N2NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;;;s2s3;;s4s7s10;s5s8s10;s6s10;s5;s4;s14;s14;s1s7s8;s9;s16s19;s17s19;s5;s13;s15;s15;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.526044 0.000000 8.284359 2.283625 0.000000 5.144079 11.086889 10.871670 0.000000 5.064720 6.391949 6.427755 4.703638 0.000000 6.219630 10.842029 10.918545 1.400467 4.515307 0.000000 2.687275 10.139381 9.458866 2.460520 4.245737 3.621010 0.000000 2.681564 7.716698 7.035707 4.085045 2.389998 4.632776 2.443123 0.000000 8.350547 1.294364 1.292933 10.314987 5.699355 10.212566 9.159753 6.717675 0.000000 4.522765 8.829462 8.699334 2.259878 2.443807 2.306492 2.497512 2.418406 8.082872 0.000000 3.925441 9.989239 9.619154 1.378657 3.709249 2.295410 1.368842 2.722436 9.139679 1.434476 0.000000 3.967257 7.565114 7.295677 3.583777 1.386994 3.735541 2.858842 1.364740 6.739907 1.435203 2.424847 0.000000 5.901112 9.499927 9.662359 2.203734 3.234818 1.362734 3.607112 3.836327 8.906836 1.433834 2.273554 2.694223 0.000000 5.457290 5.026401 5.026433 6.065063 1.415117 5.930338 5.276853 3.014180 4.286906 3.813427 4.974351 2.551232 4.644027 0.000000 5.673316 12.492198 12.171410 1.462945 6.130882 2.490041 3.103235 5.222318 11.678048 3.693341 2.552355 4.940871 3.598093 7.465836 0.000000 6.882416 4.172433 4.798491 7.071970 2.415267 6.698728 6.589532 4.417261 3.769878 4.824577 6.124380 3.763933 5.345446 1.426685 8.517199 0.000000 4.839020 4.813970 4.187252 6.687936 2.505961 6.818245 5.374923 2.932658 3.785028 4.549259 5.434073 3.125271 5.638323 1.424136 7.986357 2.464886 0.000000 1.812917 9.027894 8.202338 3.576442 3.615968 4.498991 1.342749 1.359662 7.985527 2.710780 2.245145 2.336144 4.091683 4.370846 4.417321 5.765111 4.217271 0.000000 7.199799 2.376147 2.376482 8.847878 4.223727 8.737709 7.775483 5.345417 1.475915 6.610483 7.690731 5.280185 7.436013 2.810992 10.220986 2.422581 2.438373 6.651914 0.000000 7.647932 2.771973 3.651013 8.413071 3.714092 8.090857 7.731962 5.415004 2.491100 6.154998 7.398966 4.989906 6.741264 2.458078 9.844914 1.401157 2.848194 6.773271 1.413653 0.000000 5.874360 3.653777 2.782379 8.092407 3.767506 8.189427 6.725506 4.286273 2.495514 5.939391 6.837247 4.523473 6.974214 2.444778 9.389588 2.823740 1.405185 5.513344 1.412308 2.464200 0.000000 5.947407 6.665754 7.018939 4.697896 1.022691 4.206494 4.766319 3.270805 6.149012 2.543191 3.958731 2.033557 2.848562 2.062376 6.160147 2.499611 3.377151 4.369449 4.701768 3.898928 4.507066 0.000000 6.817058 9.227680 9.647246 3.229460 3.330219 2.110146 4.654792 4.533091 8.773764 2.296109 3.346822 3.239358 1.089073 4.649079 4.550592 5.062334 5.834425 5.006244 7.332523 6.457509 7.077231 2.631663 0.000000 6.372008 13.029622 12.770765 2.113039 6.676835 2.797478 3.849453 5.896712 12.247774 4.268195 3.256544 5.549712 3.991916 8.026032 1.102207 9.021705 8.599282 5.132951 10.788624 10.362723 9.997477 6.633508 4.842117 0.000000 6.367440 13.030327 12.771652 2.113320 6.676802 2.800604 3.845832 5.894470 12.248478 4.268000 3.255016 5.548796 3.993702 8.026171 1.102244 9.022038 8.599522 5.129459 10.789157 10.363235 9.997923 6.633979 4.844761 1.796792 0.000000 4.973724 12.591178 12.069984 2.082831 6.354859 3.376828 2.665487 5.035492 11.689080 4.012905 2.645671 5.049243 4.277297 7.598904 1.100908 8.770038 7.926233 4.003267 10.263022 10.036781 9.308663 6.554565 5.312268 1.802111 1.802123 0.000000 7.526080 4.827354 5.768569 6.947878 2.622365 6.365957 6.855157 4.923402 4.650456 4.784967 6.180139 4.000951 5.005850 2.191051 8.410679 1.097178 3.459186 6.214417 3.417789 2.161878 3.920916 2.252843 4.517502 8.856929 8.857226 8.797453 0.000000 3.773890 5.788192 4.857240 6.228268 2.754319 6.575044 4.604534 2.208742 4.673000 4.268803 4.896161 2.853519 5.532897 2.174981 7.422796 3.447975 1.090151 3.350319 3.435462 3.938182 2.180124 3.754944 5.928283 8.069756 8.069927 7.235115 4.353610 0.000000 8.735565 2.427153 3.973982 9.244080 4.597988 8.801285 8.727259 6.457286 2.690023 7.003810 8.307194 5.932181 7.439200 3.459037 10.694083 2.183752 3.940510 7.816935 2.170657 1.092657 3.445320 4.601460 7.022505 11.179533 11.180143 10.952710 2.514068 5.030598 0.000000 5.846711 3.978711 2.439310 8.729222 4.675879 8.962801 7.115399 4.740700 2.694183 6.671215 7.415862 5.236194 7.810097 3.444026 9.951243 3.916508 2.178599 5.824627 2.167528 3.444452 1.093106 5.493699 8.006039 10.581677 10.582205 9.760124 5.013669 2.532032 4.331163 0.000000 C12H9ClN6O2 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 0 295.62039999999985 AuxInfo=1/0/N:15,16,17,20,21,13,14,19,10,12,11,18,1,6,5,8,7,4,9,2,3/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,17.2,20.1,21.1/rA:30ClO1O1NNN2N2N2NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;;;s2s3;;s4s7s10;s5s8s10;s6s10;s5;s4;s14;s14;s1s7s8;s9;s16s19;s17s19;s5;s13;s15;s15;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5962502 0.1201072 0.1000341 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= 11026 NPrTT= 57083 LenC2= 8957 LenP2D= 28819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.53D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 221 221 221 221 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1399.93816242373 -1400.07866887614 -0.140506452416 -1400.30076299702 -0.222094120882 -1400.29439656382 0.006366433206 -1400.26410540358 0.030291160243 -1400.34364745809 -0.079542054515 -1400.34558378196 -0.001936323866 -1400.34581146604 -0.000227684079 -1400.34587511246 -0.000063646421 -1400.34588313742 -0.000008024967 -1400.34586888914 0.000014248287 -1400.34586856927 0.000000319868 -1400.34586881429 -0.000000245026 -1400.34586849395 0.000000320344 -1400.34586944231 -0.000000948355 -1400.34586945768 -0.000000015374 -1400.34586945850 -0.000000000817 -1400.34586945867 -0.000000000171 -1400.34586945868 -0.000000000015 -1400.34586946 19 1.394948845390e+03 -6.538008250159e+03 2.116441965053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727687. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.33D-14 1.08D-09 XBig12= 1.43D+03 3.02D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.33D-14 1.08D-09 XBig12= 7.05D+02 6.32D+00. 90 vectors produced by pass 2 Test12= 1.33D-14 1.08D-09 XBig12= 1.80D+00 2.41D-01. 90 vectors produced by pass 3 Test12= 1.33D-14 1.08D-09 XBig12= 2.93D-03 7.70D-03. 86 vectors produced by pass 4 Test12= 1.33D-14 1.08D-09 XBig12= 6.60D-07 7.31D-05. 28 vectors produced by pass 5 Test12= 1.33D-14 1.08D-09 XBig12= 5.48D-11 8.60D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.08D-09 XBig12= 1.08D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 476 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.345 -13.680 221.196 0.030 0.120 74.410 749.480 -33.825 538.370 0.135 0.554 112.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2150.200S Sun Jan 7 19:18:55 2018 -100.71696 -18.79748 -18.79724 -14.20891 -14.10862 -14.09081 -14.06512 -14.04260 -14.03868 -10.04405 -10.04089 -10.01238 -9.99922 -9.97802 -9.96839 -9.95937 -9.95716 -9.94931 -9.94848 -9.94418 -9.93450 -9.19599 -7.02205 -7.00839 -7.00699 -1.10598 -1.00501 -0.96104 -0.95051 -0.92633 -0.85793 -0.82272 -0.80768 -0.79915 -0.75617 -0.73939 -0.71824 -0.68869 -0.66456 -0.63508 -0.61752 -0.59505 -0.57580 -0.55940 -0.54019 -0.52430 -0.50743 -0.49331 -0.48468 -0.46669 -0.46523 -0.45288 -0.43882 -0.43131 -0.43107 -0.42987 -0.42255 -0.41622 -0.41040 -0.39620 -0.39062 -0.38086 -0.37398 -0.35309 -0.34180 -0.30598 -0.29888 -0.29470 -0.28485 -0.27190 -0.26966 -0.26474 -0.26136 -0.25534 -0.25035 -0.24280 -0.23611 -0.22576 -0.13870 -0.10514 -0.07576 -0.06975 -0.04376 -0.03174 -0.02768 0.00793 0.05087 0.06192 0.06375 0.07648 0.07823 0.08530 0.09281 0.09781 0.11309 0.12524 0.13063 0.13659 0.14250 0.15038 0.15204 0.15548 0.16324 0.17972 0.18046 0.19512 0.19918 0.20190 0.21122 0.22003 0.22222 0.22847 0.23689 0.24707 0.24829 0.26037 0.27486 0.27642 0.28276 0.29653 0.29807 0.30195 0.30380 0.30952 0.31545 0.31975 0.32585 0.32940 0.33779 0.34330 0.35489 0.35677 0.37060 0.37301 0.37586 0.39255 0.39417 0.39565 0.40372 0.42672 0.44333 0.44929 0.45479 0.45788 0.46538 0.48637 0.48857 0.50457 0.50518 0.51913 0.53194 0.53319 0.53725 0.55524 0.55686 0.57999 0.58015 0.58613 0.59982 0.61367 0.62567 0.63743 0.63830 0.66075 0.67321 0.67461 0.67876 0.68778 0.69066 0.70132 0.71583 0.72741 0.73640 0.76668 0.80138 0.80391 0.83442 0.83990 0.86128 0.87675 0.88889 0.89731 0.91451 0.91946 0.93741 0.94552 0.97403 0.97773 1.01182 1.02495 1.02848 1.04317 1.08561 1.09451 1.12037 1.13312 1.15534 1.16764 1.18766 1.20314 1.28127 1.30897 1.34297 1.35708 1.38389 1.42567 1.44311 1.45888 1.54310 1.54464 1.74930 5.86332 5.88918 5.89416 8.82127 22.23793 22.32598 22.41707 22.52020 22.52497 22.53774 22.54195 22.57136 22.58994 22.68250 22.68561 22.74131 31.34549 31.41671 31.45537 31.46594 31.50131 31.52635 41.45103 41.55852 217.72692 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 Cl O O N N N N N N C C C C C C C C C C C C H H H H H H H H H 0.010090 -0.216508 -0.210614 -0.171739 -0.441529 0.001984 0.057953 -0.038354 0.020714 -0.017319 0.175919 0.255720 -0.410282 0.478656 -0.606860 -0.437946 -0.291247 -0.338069 0.395697 -0.348758 -0.371244 0.325137 0.262748 0.253124 0.253095 0.265231 0.231239 0.334841 0.289087 0.289232 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 21 Cl O O N N N N N N C C C C C C C C C C C C 0.010090 -0.216508 -0.210614 -0.171739 -0.116392 0.001984 0.057953 -0.038354 0.020714 -0.017319 0.175919 0.255720 -0.147535 0.478656 0.164591 -0.206706 0.043594 -0.338069 0.395697 -0.059670 -0.082012 0.00000 2.47039732e+00 -1.85488363e+00 -3.40017506e-04 3.92344586e+02 -1.36797189e+01 2.21196286e+02 2.97620459e-02 1.19676638e-01 7.44100831e+01 -3.6124 -0.0020 -0.0013 0.0005 2.5221 6.0073 28.5125 37.1200 58.5515 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3836 37.1123 58.5494 76.1131 81.0719 98.5014 111.6671 156.6964 157.7081 166.0159 212.0334 213.2748 259.2721 279.8258 310.6784 341.4809 349.9432 368.0532 410.8601 418.7747 501.0823 502.0389 519.0554 542.8148 616.3978 617.4898 622.9706 633.3459 659.9349 668.4179 674.6080 689.6501 740.2547 749.3814 766.1078 782.9224 787.2380 822.3150 831.1162 835.8320 884.0232 901.8916 958.0683 979.2767 999.8904 1019.4065 1026.9486 1096.4501 1114.5848 1123.8506 1130.0087 1179.9578 1187.5271 1219.7915 1222.9818 1231.3864 1268.6254 1299.8909 1304.8129 1351.3554 1360.2381 1370.2993 1395.8861 1416.9578 1425.6475 1434.3157 1461.1816 1468.2748 1486.1905 1492.4789 1515.7765 1540.2931 1579.3842 1607.6748 1616.9795 3010.8177 3106.4350 3125.1946 3130.7359 3179.3530 3186.3464 3198.5069 3213.2208 3533.4527 6.6609 6.7956 10.5777 5.8311 4.7826 1.2079 5.3266 4.3998 7.9149 7.8753 5.7022 6.9133 6.4067 5.5752 5.1115 5.7506 7.8607 15.8464 8.9768 3.0201 2.9103 8.6258 5.7954 6.5392 4.5223 7.4408 1.9981 7.6525 8.2540 5.1499 3.1368 8.2913 4.4332 8.6704 9.1855 3.0083 8.0942 1.8405 6.3370 1.4093 1.4700 9.3545 2.8484 1.3463 3.2142 1.3139 4.7082 2.9450 1.8686 2.0175 1.3128 1.4546 2.1949 2.4388 4.2223 4.0921 3.2789 1.6273 4.3249 5.3273 11.6712 5.0149 6.1814 3.3961 1.7815 3.9732 1.8781 1.0420 1.8157 1.8588 3.7924 5.7024 5.8360 3.6966 5.2646 1.0330 1.1029 1.0907 1.1021 1.0906 1.0945 1.0966 1.0975 1.0758 0.0032 0.0055 0.0214 0.0199 0.0185 0.0069 0.0391 0.0637 0.1160 0.1279 0.1510 0.1853 0.2537 0.2572 0.2907 0.3951 0.5672 1.2647 0.8928 0.3121 0.4305 1.2809 0.9199 1.1352 1.0124 1.6716 0.4569 1.8086 2.1180 1.3557 0.8411 2.3234 1.4313 2.8688 3.1764 1.0864 2.9555 0.7333 2.5790 0.5801 0.6768 4.4831 1.5404 0.7607 1.8933 0.8045 2.9255 2.0860 1.3677 1.5014 0.9877 1.1932 1.8237 2.1379 3.7208 3.6558 3.1092 1.6200 4.3383 5.7318 12.7232 5.5481 7.0964 4.0174 2.1334 4.8159 2.3626 1.3235 2.3629 2.4394 5.1338 7.9710 8.5770 5.6292 8.1101 5.5173 6.2705 6.2766 6.3648 6.4953 6.5471 6.6102 6.6764 7.9134 0.5788 0.2558 0.5714 0.4249 2.5714 0.0607 0.6653 1.3820 3.6363 0.5117 2.9839 0.0054 11.5237 3.6891 0.5214 1.2306 0.0165 6.5298 3.3109 0.0490 21.5292 0.4030 4.5512 13.7521 8.1720 8.9218 18.2365 3.1359 4.7098 27.3293 12.3356 17.1741 5.2399 28.6677 26.4321 30.7344 15.5820 5.1316 3.1539 41.1167 64.4388 70.0613 34.4616 0.8856 0.0097 0.2563 51.8216 35.3102 102.6285 20.7069 0.9768 261.4194 115.1285 13.3152 577.5969 17.0157 61.7365 47.4780 112.5993 42.6680 104.9890 85.3994 23.0759 175.2549 33.0355 23.2047 90.8752 18.1701 3.0291 276.5530 164.0571 528.7854 506.3749 386.7066 12.8638 41.8154 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