Gaussian 09 GINC-KIMIK2077 CBGUSER 000232275 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.1311 0 1 AuxInfo=1/0/N:12,13,7,3,11,10,8,9,6,5,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27NN2CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s5;s8;s6;s9s10;s7;s9;s3;s3;s7;s7;s1;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25586.inp" -scrdir="/scratch/" chk=000232275.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 000232275 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 3 3 3 3 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 4 5 18 4 6 4 7 14 15 6 8 10 12 16 17 9 19 11 13 11 20 21 22 23 24 25 26 27 1.4301 1.407 1.0006 1.3418 1.4129 1.4878 1.5373 1.116 1.1094 1.4386 1.4036 1.4067 1.5251 1.1069 1.1102 1.3913 1.0835 1.4259 1.4952 1.3836 1.0889 1.0886 1.097 1.0958 1.0967 1.0997 1.0973 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 4 4 4 4 7 7 14 1 1 2 1 1 6 2 2 5 3 3 3 12 12 16 5 5 9 8 8 11 6 6 11 9 9 10 7 7 7 22 22 23 9 9 9 25 25 26 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 18 18 6 7 14 15 14 15 15 2 3 3 6 8 8 5 10 10 12 16 17 16 17 17 9 19 19 11 13 13 11 20 20 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 106.5863 127.2098 126.1977 106.2643 111.5367 108.8691 110.6202 109.6023 110.673 105.335 111.7646 121.5821 126.6528 105.6866 132.3008 122.0125 109.6978 130.5945 119.7076 111.3954 110.2226 109.3039 110.0053 109.9396 105.8209 117.0658 121.0412 121.8929 121.2356 120.3569 118.4074 118.0091 119.82 122.1709 121.9692 118.4253 119.6054 111.6561 111.9702 111.0578 107.3988 107.1277 107.378 111.1622 112.9263 111.1523 107.0534 107.1965 107.0528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 18 18 4 4 18 18 6 6 4 4 7 7 14 14 15 15 4 4 4 14 14 14 15 15 15 1 1 8 8 1 1 6 6 2 2 5 5 3 3 3 16 16 16 17 17 17 5 5 19 19 8 8 13 13 8 8 8 11 11 11 6 6 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 4 4 4 4 5 5 5 5 4 4 6 6 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 11 11 11 11 2 3 2 3 6 8 6 8 1 3 5 10 1 2 1 2 1 2 12 16 17 12 16 17 12 16 17 2 10 2 10 9 19 9 19 11 20 11 20 22 23 24 22 23 24 22 23 24 11 13 11 13 10 21 10 21 25 26 27 25 26 27 9 21 9 21 0.2063 179.9422 179.3471 -0.9171 -0.1841 179.9463 -179.3361 0.7943 -0.1339 -179.8535 0.0123 179.9819 74.3826 -105.9231 -164.5507 15.1436 -49.2599 130.4344 179.8044 -57.7909 58.1141 59.1661 -178.4293 -62.5242 -56.583 65.8216 -178.2733 0.1117 -179.8618 179.9979 0.0244 179.844 -0.1385 -0.0079 -179.9904 -179.9956 0.0126 -0.0285 179.9797 -60.1342 60.3371 -179.634 177.336 -62.1926 57.8362 61.1863 -178.3423 -58.3135 -0.0035 -179.9998 179.9789 -0.0174 -0.0016 -179.9946 179.9948 0.0018 -120.4127 -0.0697 120.2654 59.5909 179.9339 -59.731 0.0178 -179.9893 -179.9906 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5179 LenP2D= 17619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.11D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00432 0.00828 0.00891 0.01344 0.01457 0.01515 0.01700 0.01776 0.01793 0.01942 0.02034 0.02125 0.02146 0.02173 0.03580 0.04049 0.04499 0.04799 0.05351 0.05534 0.05571 0.07155 0.07240 0.08212 0.09557 0.12119 0.12456 0.14547 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16020 0.16234 0.20131 0.22011 0.22236 0.22521 0.23522 0.24707 0.24960 0.25037 0.26217 0.28923 0.30079 0.31944 0.32560 0.32657 0.32922 0.33084 0.33714 0.33734 0.33747 0.33973 0.34014 0.34086 0.34156 0.34930 0.34983 0.35397 0.35815 0.37829 0.40655 0.41389 0.42141 0.43618 0.44625 0.46233 0.47752 0.49034 0.53283 RFO step: Lambda=-8.51464601D-07. 1 2 3 0.00180103 0.00000182 0.00000000 0.00000152 0.00000067 0.00000067 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 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 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 2.66134 2.65160 1.92430 2.54134 2.67689 2.83708 2.94016 2.08568 2.09616 2.71309 2.66446 2.67021 2.91565 2.09542 2.09060 2.67297 2.07138 2.70634 2.87308 2.66112 2.06775 2.07291 2.08979 2.09121 2.08814 2.09093 2.08608 2.09102 1.88387 2.19175 2.20756 1.83892 1.98145 1.86903 1.92603 1.90715 1.90428 1.87254 1.95173 2.13722 2.19401 1.82352 2.32006 2.13960 1.92673 2.27268 2.08377 1.95351 1.91745 1.89620 1.91361 1.92137 1.85927 2.05466 2.12946 2.09906 2.09064 2.10527 2.08728 2.06196 2.09927 2.12196 2.13575 2.06629 2.08115 1.93635 1.94136 1.94010 1.87952 1.88144 1.88247 1.94140 1.94865 1.94202 1.87995 1.86847 1.87979 -0.00194 -3.12179 -3.14109 0.02225 0.00182 -3.13588 3.14094 0.00324 0.00114 3.12013 0.00006 3.13842 1.27385 -1.84289 -2.90284 0.26361 -0.87015 2.29630 3.10937 -1.04360 0.98404 1.02450 -3.12848 -1.10084 -1.01789 1.11232 3.13996 -0.00120 -3.13995 3.13702 -0.00174 3.13887 -0.00348 0.00175 -3.14060 -3.13753 0.00370 0.00058 -3.14137 -1.04679 1.04499 -3.14017 3.10398 -1.08742 1.01061 1.06402 -3.12738 -1.02935 -0.00065 3.14027 -3.14151 -0.00059 -0.00045 3.14148 -3.14137 0.00055 -2.10065 0.00000 2.10089 1.04027 3.14092 -1.04138 0.00048 -3.14145 -3.14075 0.00051 0.00019 0.00002 -0.00003 -0.00003 -0.00008 -0.00009 0.00002 0.00002 0.00000 0.00003 0.00017 0.00004 0.00002 -0.00001 0.00001 0.00004 -0.00008 0.00001 0.00004 0.00007 0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00012 0.00018 -0.00005 -0.00002 -0.00004 -0.00001 0.00005 0.00005 0.00003 -0.00007 0.00006 0.00005 -0.00011 0.00004 -0.00006 0.00002 0.00004 0.00005 -0.00008 0.00009 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 -0.00007 0.00006 -0.00002 0.00006 -0.00004 0.00009 -0.00009 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00010 -0.00001 -0.00006 -0.00006 0.00006 0.00012 0.00006 -0.00010 -0.00006 -0.00010 0.00008 0.00005 0.00004 0.00001 -0.00006 -0.00005 -0.00001 0.00000 -0.00006 -0.00003 0.00003 0.00003 0.00000 -0.00004 0.00003 -0.00001 -0.00004 -0.00008 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00003 0.00005 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00061 -0.00012 0.00003 -0.00038 -0.00010 -0.00002 -0.00006 0.00004 0.00002 -0.00017 0.00035 0.00013 -0.00006 0.00002 0.00003 -0.00012 -0.00001 0.00024 0.00003 -0.00002 0.00004 -0.00001 0.00004 0.00002 0.00006 0.00005 0.00004 0.00005 -0.00008 0.00029 -0.00021 0.00022 0.00012 0.00021 -0.00007 0.00003 0.00024 -0.00057 -0.00020 -0.00043 0.00065 0.00006 -0.00003 -0.00003 -0.00001 0.00005 -0.00004 0.00043 0.00002 -0.00013 0.00004 -0.00005 -0.00035 0.00007 -0.00034 0.00027 -0.00005 0.00031 -0.00026 0.00011 -0.00036 0.00025 -0.00006 -0.00020 0.00026 0.00009 0.00014 0.00021 -0.00010 -0.00022 -0.00016 0.00017 0.00033 0.00016 -0.00027 -0.00018 -0.00027 0.00121 0.00046 0.00007 -0.00067 -0.00063 -0.00061 0.00051 0.00053 -0.00122 -0.00046 0.00080 0.00065 0.00085 0.00001 0.00110 0.00026 0.00050 -0.00034 0.00075 0.00111 0.00062 0.00039 0.00074 0.00026 0.00092 0.00128 0.00080 -0.00009 0.00005 -0.00011 0.00003 -0.00006 -0.00001 -0.00004 0.00001 0.00017 0.00009 0.00000 -0.00008 0.00024 0.00028 0.00032 -0.00010 -0.00006 -0.00002 0.00033 0.00037 0.00041 0.00001 0.00007 -0.00003 0.00002 0.00002 0.00007 -0.00004 0.00002 -0.00008 -0.00008 -0.00008 -0.00003 -0.00003 -0.00003 -0.00002 -0.00008 0.00005 0.00000 -0.00005 0.00017 -0.00012 0.00029 -0.00011 -0.00027 0.00007 0.00005 -0.00002 0.00024 0.00003 -0.00005 0.00009 -0.00007 0.00000 0.00014 -0.00023 -0.00022 0.00003 0.00008 -0.00001 -0.00009 -0.00013 -0.00015 -0.00006 -0.00006 -0.00010 -0.00007 -0.00041 0.00067 -0.00026 -0.00034 -0.00020 -0.00040 0.00072 0.00020 0.00016 -0.00053 0.00049 0.00054 -0.00102 0.00016 -0.00024 0.00007 0.00010 0.00017 -0.00026 0.00013 0.00013 0.00002 0.00003 -0.00012 -0.00020 -0.00001 -0.00012 0.00013 0.00002 -0.00008 0.00006 0.00025 -0.00009 -0.00016 -0.00007 0.00015 -0.00008 -0.00006 0.00005 0.00039 0.00001 -0.00024 -0.00018 0.00020 0.00044 0.00021 -0.00035 -0.00021 -0.00035 0.00102 0.00076 0.00092 0.00066 -0.00167 -0.00104 -0.00156 -0.00094 0.00012 0.00042 -0.00121 -0.00003 -0.00202 -0.00235 -0.00216 -0.00249 -0.00263 -0.00296 -0.00060 -0.00038 -0.00055 -0.00011 0.00011 -0.00005 0.00032 0.00054 0.00037 0.00180 0.00076 0.00126 0.00022 -0.00078 -0.00051 -0.00006 0.00020 -0.00153 -0.00088 -0.00026 0.00039 -0.00070 -0.00068 -0.00061 -0.00097 -0.00096 -0.00089 -0.00067 -0.00066 -0.00059 -0.00004 0.00008 -0.00031 -0.00018 -0.00001 -0.00011 -0.00013 -0.00024 0.00028 0.00027 0.00027 0.00041 0.00040 0.00040 0.00016 0.00027 -0.00050 -0.00039 0.00056 0.00005 -0.00010 -0.00009 -0.00021 -0.00029 0.00001 0.00009 0.00001 0.00007 0.00038 0.00008 0.00003 -0.00005 0.00003 0.00002 -0.00023 0.00002 0.00006 0.00006 0.00003 -0.00010 -0.00009 -0.00013 0.00000 -0.00001 -0.00006 -0.00002 -0.00049 0.00096 -0.00046 -0.00012 -0.00008 -0.00019 0.00065 0.00023 0.00040 -0.00110 0.00029 0.00010 -0.00038 0.00023 -0.00027 0.00004 0.00009 0.00022 -0.00030 0.00056 0.00015 -0.00012 0.00007 -0.00017 -0.00055 0.00006 -0.00046 0.00040 -0.00003 0.00024 -0.00020 0.00036 -0.00045 0.00009 -0.00013 -0.00005 0.00018 0.00003 0.00019 0.00060 -0.00008 -0.00046 -0.00033 0.00037 0.00077 0.00037 -0.00062 -0.00038 -0.00062 0.00224 0.00122 0.00100 -0.00002 -0.00230 -0.00166 -0.00105 -0.00041 -0.00110 -0.00004 -0.00041 0.00062 -0.00117 -0.00234 -0.00106 -0.00223 -0.00213 -0.00330 0.00015 0.00072 0.00008 0.00028 0.00086 0.00021 0.00124 0.00181 0.00117 0.00171 0.00081 0.00115 0.00025 -0.00083 -0.00053 -0.00010 0.00021 -0.00137 -0.00079 -0.00026 0.00032 -0.00045 -0.00041 -0.00029 -0.00107 -0.00102 -0.00091 -0.00034 -0.00029 -0.00018 -0.00003 0.00015 -0.00034 -0.00016 0.00001 -0.00004 -0.00017 -0.00022 0.00020 0.00019 0.00019 0.00038 0.00037 0.00037 0.00014 0.00019 -0.00045 -0.00039 2.66190 2.65165 1.92421 2.54124 2.67668 2.83678 2.94018 2.08577 2.09617 2.71315 2.66484 2.67029 2.91568 2.09537 2.09063 2.67299 2.07115 2.70636 2.87315 2.66118 2.06778 2.07280 2.08970 2.09108 2.08814 2.09092 2.08602 2.09100 1.88338 2.19271 2.20709 1.83880 1.98137 1.86884 1.92668 1.90738 1.90468 1.87144 1.95202 2.13732 2.19363 1.82375 2.31978 2.13964 1.92682 2.27290 2.08346 1.95407 1.91760 1.89608 1.91368 1.92121 1.85872 2.05472 2.12900 2.09946 2.09061 2.10550 2.08707 2.06232 2.09882 2.12205 2.13562 2.06624 2.08133 1.93638 1.94155 1.94070 1.87944 1.88098 1.88214 1.94177 1.94942 1.94240 1.87933 1.86809 1.87918 0.00029 -3.12057 -3.14008 0.02223 -0.00048 -3.13754 3.13989 0.00283 0.00003 3.12009 -0.00034 3.13903 1.27268 -1.84523 -2.90390 0.26138 -0.87228 2.29300 3.10953 -1.04287 0.98412 1.02478 -3.12762 -1.10063 -1.01665 1.11414 3.14113 0.00051 -3.13914 3.13817 -0.00149 3.13803 -0.00400 0.00165 -3.14039 -3.13890 0.00292 0.00031 -3.14106 -1.04725 1.04458 -3.14046 3.10291 -1.08844 1.00970 1.06368 -3.12768 -1.02953 -0.00069 3.14042 3.14134 -0.00074 -0.00043 3.14143 -3.14154 0.00033 -2.10045 0.00019 2.10108 1.04065 3.14130 -1.04101 0.00062 -3.14126 -3.14120 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000049 0.007457 0.001801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.312672e-06 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 1 1 1 2 2 3 3 3 3 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 4 5 18 4 6 4 7 14 15 6 8 10 12 16 17 9 19 11 13 11 20 21 22 23 24 25 26 27 1.4083 1.4032 1.0183 1.3448 1.4166 1.5013 1.5559 1.1037 1.1092 1.4357 1.41 1.413 1.5429 1.1088 1.1063 1.4145 1.0961 1.4321 1.5204 1.4082 1.0942 1.0969 1.1059 1.1066 1.105 1.1065 1.1039 1.1065 -DE/DX = 0.0002|-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 = 0.0002|-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 = 0.0001|-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 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 4 4 5 4 4 4 4 7 7 14 1 1 2 1 1 6 2 2 5 3 3 3 12 12 16 5 5 9 8 8 11 6 6 11 9 9 10 7 7 7 22 22 23 9 9 9 25 25 26 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 18 18 6 7 14 15 14 15 15 2 3 3 6 8 8 5 10 10 12 16 17 16 17 17 9 19 19 11 13 13 11 20 20 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 107.938 125.5781 126.4837 105.3626 113.5286 107.0876 110.3534 109.2716 109.1074 107.2884 111.8257 122.4537 125.7076 104.4802 132.9294 122.59 110.3934 130.2152 119.3911 111.9278 109.8616 108.6441 109.6419 110.0866 106.5283 117.7233 122.0092 120.2675 119.7849 120.6228 119.5923 118.1413 120.2794 121.5793 122.3692 118.3897 119.2411 110.9448 111.2316 111.1595 107.6886 107.7987 107.8577 111.2342 111.6492 111.2698 107.7129 107.0554 107.7042 -DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 5 5 18 18 4 4 18 18 6 6 4 4 7 7 14 14 15 15 4 4 4 14 14 14 15 15 15 1 1 8 8 1 1 6 6 2 2 5 5 3 3 3 16 16 16 17 17 17 5 5 19 19 8 8 13 13 8 8 8 11 11 11 6 6 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 4 4 4 4 5 5 5 5 4 4 6 6 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 11 11 11 2 3 2 3 6 8 6 8 1 3 5 10 1 2 1 2 1 2 12 16 17 12 16 17 12 16 17 2 10 2 10 9 19 9 19 11 20 11 20 22 23 24 22 23 24 22 23 24 11 13 11 13 10 21 10 21 25 26 27 25 26 27 9 21 9 -0.1114 -178.8655 -179.971 1.2749 0.1045 -179.6725 179.9626 0.1855 0.0652 178.7705 0.0036 179.818 72.986 -105.5897 -166.3207 15.1037 -49.8558 131.5685 178.154 -59.7938 56.3812 58.6992 -179.2485 -63.0735 -58.3209 63.7314 179.9064 -0.0685 -179.9058 179.7378 -0.0996 179.844 -0.1992 0.1002 -179.943 -179.7673 0.2122 0.033 -179.9875 -59.9769 59.8735 -179.9182 177.8452 -62.3044 57.9038 60.9638 -179.1858 -58.9776 -0.0374 179.9241 180.0049 -0.0336 -0.0255 179.9935 -179.9874 0.0315 -120.3585 0.0 120.372 59.6031 179.9617 -59.6664 0.0273 -179.9918 -179.9519 -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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.1311 AuxInfo=1/0/N:12,13,7,3,11,10,8,9,6,5,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27NN2CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s5;s8;s6;s9s10;s7;s9;s3;s3;s7;s7;s1;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295348 0.000000 2.547013 2.529321 0.000000 1.430083 1.341809 1.487795 0.000000 1.406994 2.331507 3.695906 2.274539 0.000000 2.267959 1.412889 3.660113 2.204230 1.438574 0.000000 3.230687 3.491267 1.537345 2.501250 4.407702 4.506225 0.000000 2.570604 3.663581 5.041781 3.663178 1.403607 2.486036 5.651187 0.000000 3.754772 4.191906 6.048191 4.582908 2.383891 2.799325 6.708742 1.391293 0.000000 3.601213 2.561573 5.006195 3.586618 2.460502 1.406710 5.822413 2.879936 2.456923 0.000000 4.146277 3.757625 6.025955 4.545345 2.769520 2.391894 6.773448 2.454837 1.425867 1.383586 0.000000 4.616295 4.816062 2.529815 3.851077 5.868726 5.946150 1.525093 7.110640 8.203112 7.259163 8.259750 0.000000 5.062897 5.686927 7.465328 6.023109 3.769855 4.293298 8.066131 2.504811 1.495221 3.798715 2.509446 9.556541 0.000000 3.439080 2.664656 1.115977 2.129054 4.386213 4.007105 2.181742 5.778861 6.632884 5.217116 6.390578 2.771790 8.098187 0.000000 2.795499 3.296481 1.109437 2.146388 4.067007 4.269915 2.190558 5.309997 6.421666 5.636948 6.550763 2.765394 7.772445 1.769497 0.000000 2.955436 3.876357 2.182936 2.746563 4.175380 4.601119 1.106935 5.248323 6.412141 5.933556 6.694403 2.169398 7.663620 3.103456 2.572326 0.000000 3.581699 3.360013 2.173601 2.736110 4.502311 4.370410 1.110240 5.740877 6.642883 5.549668 6.554728 2.171041 8.014736 2.525760 3.101846 1.768628 0.000000 1.000626 3.254042 2.853489 2.185661 2.154945 3.240999 3.306153 2.951649 4.287137 4.526880 4.914342 4.550857 5.430194 3.889376 2.818326 2.762497 3.860383 0.000000 2.911441 4.501597 5.457692 4.228385 2.170858 3.469859 5.951712 1.083532 2.168565 3.963454 3.447164 7.346061 2.744512 6.320312 5.574625 5.375275 6.164510 2.921865 0.000000 4.432257 2.870416 5.399406 4.112180 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15915 0.83108 0.82705 0.74334 0.97536 0.99343 1.14892 0.14343 0.17850 0.47316 1.15980 0.83026 0.88840 0.75747 0.92456 1.10232 0.88532 -0.02963 0.24505 0.28898 1.17422 0.81419 0.72188 0.66075 0.86248 0.94118 0.89175 0.10024 0.21549 0.11757 1.17446 0.81401 0.77643 0.31493 0.91636 0.79984 0.81010 -0.11542 0.12033 0.21236 1.17432 0.81396 0.76111 0.28563 0.84976 0.92032 0.82768 -0.08084 -0.06035 0.20381 1.17432 0.81396 0.76029 0.39972 0.88094 0.89402 0.83209 -0.06180 0.09891 0.22455 1.17430 0.81429 0.72759 0.59332 0.86620 0.91707 0.87443 0.06367 0.19564 0.12892 1.17428 0.81404 0.74295 0.54300 0.90691 0.93753 0.81426 0.16643 0.24199 0.26289 1.17437 0.81404 0.75872 0.35652 0.90757 0.91541 0.76986 -0.16063 -0.25399 0.20098 1.17434 0.81403 0.75132 0.54076 0.91766 0.95223 0.76487 0.01762 0.18256 0.23232 1.17434 0.81407 0.74915 0.53365 0.93341 0.91123 0.79056 0.17525 0.02238 0.25794 1.17422 0.81436 0.72678 0.67277 0.87318 0.92501 0.92344 0.12901 0.23315 0.22413 1.17416 0.81429 0.72411 0.72773 0.89770 0.92427 0.92717 0.17445 0.24039 0.22974 0.50421 0.25268 0.51025 0.28044 0.51586 0.29230 0.51131 0.25657 0.49973 0.20305 0.52095 0.23492 0.51593 0.23468 0.51961 0.24805 0.51394 0.26372 0.51506 0.27311 0.51443 0.25870 0.51111 0.25841 0.51484 0.26299 0.51107 0.25831 0.7361 -3.5697 -0.0339 3.6450 -66.1662 -74.2932 -80.9448 -3.9135 1.4829 -1.6039 7.6352 -0.4918 -7.1434 -3.9135 1.4829 -1.6039 -25.7776 -9.3789 2.4210 -14.8613 2.0603 -1.5782 1.1664 0.5106 1.2765 -0.9498 -3855.6956 -500.3993 -180.6377 10.6957 9.7590 -15.9537 -25.0289 -5.4688 -17.5794 -733.9008 -696.8958 -128.5259 -7.6521 4.1017 0.5601 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 0 160.1311 AuxInfo=1/0/N:12,13,7,3,11,10,8,9,6,5,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27NN2CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s5;s8;s6;s9s10;s7;s9;s3;s3;s7;s7;s1;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280386 0.000000 2.550781 2.533624 0.000000 1.408319 1.344817 1.501316 0.000000 1.403167 2.342059 3.710881 2.273648 0.000000 2.244454 1.416551 3.663675 2.196480 1.435704 0.000000 3.277025 3.537972 1.555867 2.557273 4.462237 4.551052 0.000000 2.579126 3.682164 5.061774 3.667695 1.409971 2.495985 5.708705 0.000000 3.786648 4.239660 6.098031 4.618296 2.417505 2.841611 6.796465 1.414475 0.000000 3.585703 2.566700 5.014690 3.585300 2.459487 1.413015 5.871301 2.888936 2.488668 0.000000 4.152644 3.788046 6.057594 4.564315 2.781807 2.420050 6.844383 2.462576 1.432134 1.408205 0.000000 4.691041 4.859783 2.567910 3.916883 5.943708 5.996946 1.542896 7.194153 8.310673 7.310283 8.340509 0.000000 5.116964 5.759524 7.535416 6.079321 3.824737 4.361352 8.171634 2.550129 1.520371 3.864251 2.552062 9.685564 0.000000 3.409523 2.625980 1.103696 2.108519 4.366047 3.972319 2.184578 5.765627 6.646756 5.185781 6.384550 2.795740 8.135096 0.000000 2.808000 3.304662 1.109240 2.154714 4.087840 4.279587 2.186551 5.335759 6.478047 5.653492 6.589782 2.792348 7.847767 1.782194 0.000000 3.035418 3.953321 2.196030 2.819321 4.265469 4.682586 1.108846 5.341231 6.537669 6.023330 6.805658 2.181795 7.804164 3.101862 2.547324 0.000000 3.591080 3.397670 2.178335 2.773127 4.526864 4.397311 1.106295 5.766414 6.701454 5.582079 6.603585 2.185601 8.090501 2.522964 3.091866 1.775219 0.000000 1.018297 3.250562 2.840574 2.165417 2.169094 3.237998 3.330206 2.976644 4.336776 4.533560 4.941607 4.614018 5.498914 3.855758 2.803197 2.809377 3.852671 0.000000 2.948301 4.538510 5.497323 4.252281 2.197255 3.495300 6.024992 1.096129 2.182936 3.985056 3.459515 7.453765 2.765168 6.330431 5.618578 5.478100 6.202169 2.970329 0.000000 4.423696 2.882595 5.415873 4.121947 3.456454 2.180155 6.289030 3.983144 3.484021 1.094207 2.189559 7.645042 4.741348 5.371364 6.135821 6.601743 5.893578 5.416993 5.079262 0.000000 5.247710 4.713047 7.078812 5.599046 3.878543 3.415910 7.863714 3.444369 2.179025 2.166897 1.096935 9.352824 2.727953 7.331251 7.636492 7.856580 7.557310 6.035909 4.350724 2.517178 0.000000 5.238858 4.942254 2.829248 4.220844 6.404836 6.223190 2.196209 7.736045 8.752440 7.461126 8.612905 1.105872 10.189547 2.605180 3.153703 3.106985 2.545267 5.327537 8.116485 7.645559 9.577147 0.000000 4.867181 5.334354 2.833129 4.244074 6.216748 6.422983 2.200404 7.418716 8.622774 7.792769 8.764660 1.106622 9.958923 3.159820 2.603058 2.553210 3.112218 4.620758 7.571297 8.200635 9.811381 1.786405 0.000000 5.396208 5.661978 3.533291 4.745047 6.615091 6.724054 2.198264 7.793660 8.914445 8.006406 8.987734 1.104998 10.240798 3.811107 3.809002 2.523047 2.535384 5.248950 7.994510 8.351393 9.989243 1.786345 1.787622 0.000000 5.775289 6.256964 8.127270 6.666860 4.468692 4.861330 8.632812 3.285183 2.180450 4.206901 2.867566 10.169114 1.106471 8.705496 8.548408 8.263150 8.425898 6.192995 3.536581 4.966804 2.777723 10.665764 10.535269 10.647468 0.000000 5.180355 6.230499 7.703234 6.322709 4.058076 4.898914 8.262784 2.655031 2.183691 4.669757 3.478729 9.744612 1.103909 8.418450 7.907898 7.763644 8.280629 5.358080 2.406787 5.634854 3.803305 10.348632 9.934556 10.260196 1.784975 0.000000 5.775665 6.256748 8.131585 6.666184 4.469926 4.862365 8.916337 3.285686 2.180933 4.207931 2.868567 10.409977 1.106519 8.656745 8.388497 8.615876 8.872503 6.193087 3.536700 4.967674 2.778642 10.857337 10.642061 11.037638 1.779564 1.784914 0.000000 2.5711377 0.3495608 0.3192270 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5162 LenP2D= 17540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.61D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -536.086763256976 -536.135715569162 -0.048952312186 -536.296339751115 -0.160624181954 -535.792302428804 0.504037322311 -536.308714320886 -0.516411892081 -536.362920259672 -0.054205938786 -536.363472463697 -0.000552204025 -536.363493626043 -0.000021162346 -536.363500129161 -0.000006503118 -536.363596600553 -0.000096471392 -536.363596725645 -0.000000125092 -536.363596782795 -0.000000057150 -536.363596859544 -0.000000076749 -536.363596867312 -0.000000007768 -536.363596867844 -0.000000000532 -536.363596867871 -0.000000000027 -536.363596867885 -0.000000000014 -536.363596868 17 5.339579458067e+02 -2.720271212112e+03 9.128870006431e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.89597126e-01 -1.40443455e+00 -1.33248289e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006160923 0.032434510 -0.002133137 0.003179012 0.001926445 0.000653143 0.003514047 0.008873790 0.006689736 -0.013306750 -0.007704760 0.004299144 0.006399678 0.001751518 0.000688914 0.009293920 -0.010291684 0.000815443 0.000541061 0.000108469 -0.006103204 0.013664348 -0.001153515 0.001825465 -0.009656083 0.004859467 -0.001381202 0.013940436 0.009833749 0.001539740 -0.009984030 -0.006442634 -0.001113739 0.005491344 -0.000907555 -0.003860954 -0.010330982 -0.004797842 -0.001237891 -0.004582941 -0.005070692 -0.003695483 -0.000079282 -0.002232322 -0.001741643 -0.000210757 -0.001364360 0.000178897 -0.000282880 -0.000745151 0.002516126 0.006312510 -0.014642754 0.001354597 -0.002785223 -0.008109055 -0.000197005 -0.000001154 0.003744057 -0.000112437 -0.004839307 0.002334291 -0.000664220 0.001178119 0.005564024 0.001769792 0.000686498 -0.004649540 0.005289278 0.003013429 -0.001827100 -0.004755414 -0.002826395 0.001398529 -0.003550692 0.001528074 -0.004387229 0.000295296 -0.003695769 0.001497345 0.002631453 0.032434510 0.006417159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -536.367355073137 -536.367416190878 -0.000061117740 -536.367416395098 -0.000000204220 -536.367513828752 -0.000097433654 -536.367513785374 0.000000043379 -536.367514059237 -0.000000273863 -536.367514110793 -0.000000051557 -536.367514121638 -0.000000010845 -536.367514122077 -0.000000000439 -536.367514122105 -0.000000000028 -536.367514122138 -0.000000000033 -536.367514122 11 5.336219811837e+02 -2.710293361980e+03 9.080887058973e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -14.046688 -13.978448 -9.962557 -9.938453 -9.917200 -9.910488 -9.908182 -9.903635 -9.902706 -9.897056 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0.816340 0.832210 0.871251 0.893644 0.924299 0.947219 0.956433 0.967035 0.978192 0.995248 1.025239 1.031710 1.049137 1.070174 1.073671 1.094331 1.112206 1.115898 1.121605 1.158969 1.179825 1.199601 1.254713 1.282093 1.338149 1.425137 1.430853 1.453698 1.505759 22.343157 22.459945 22.548329 22.572456 22.588423 22.631757 22.642474 22.658574 22.662405 22.708823 22.790204 31.496141 31.576709 22.044433 22.046722 15.955369 15.953722 15.953003 15.956953 15.956514 15.954610 15.959072 15.954789 15.955505 15.956097 15.957698 1.788286 2.072748 1.516497 1.393025 1.541885 1.631297 1.456184 1.602318 1.514063 1.528508 1.474638 1.519760 1.320505 1.443021 1.221536 1.062425 1.287868 1.099088 1.255054 1.331766 1.000853 1.140414 1.104069 1.184745 1.420932 1.455210 1.148357 1.397217 1.080453 1.200642 1.363498 1.914297 1.369989 1.365355 1.555414 1.565439 1.819745 1.282473 0.995581 1.104440 1.064257 1.221212 1.429362 1.272732 1.291219 1.294295 1.264274 1.131544 1.099047 1.293056 1.145834 1.152146 1.035494 0.895400 1.250637 1.705877 1.087144 1.447107 1.631349 1.710088 1.686824 1.487991 1.476905 1.188612 1.165128 1.239034 1.317915 1.318193 1.309111 1.422140 1.536568 1.691196 1.893687 1.538416 2.117581 1.634148 2.196685 1.817921 1.811592 1.750303 1.974211 2.029380 2.009093 2.255583 2.266832 2.137791 2.255435 2.469086 1.789790 1.704500 2.186333 2.573643 1.971860 1.773848 2.092487 2.505515 3.062816 2.222238 2.247399 2.359203 2.219864 2.367149 2.217905 2.738316 3.013011 2.944318 3.119214 2.731453 2.855341 2.866181 2.928962 3.003079 3.010507 2.804467 2.713462 2.710327 2.563739 2.571078 2.610247 2.656092 2.721118 2.706548 2.677184 2.630861 2.698667 2.596317 2.636119 2.702174 2.775049 2.986844 3.772361 4.186811 57.409257 57.413967 57.415173 57.407851 57.407660 57.399409 57.387038 57.382304 57.383662 57.395936 57.382654 80.072216 80.068735 5.336219811837D+02 PT844.700S 2017-12-20T10:27:30.000+01:00 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.473433 -0.052536 -0.499755 0.176600 0.304601 -0.016998 -0.355417 -0.604276 0.517137 -0.347719 -0.361976 -0.696032 -0.834005 0.243112 0.209306 0.191847 0.232120 0.297220 0.244138 0.249396 0.232340 0.222344 0.211836 0.226876 0.230487 0.222164 0.230621 0.00000 -9.91049 -9.90818 -9.90364 -9.90271 -9.89706 -9.89304 -9.88855 -9.88825 -0.92789 -0.79766 -0.76742 -0.72609 -0.68640 -0.66944 -0.64120 -0.60099 -0.56483 -0.54709 -0.53256 -0.51759 -0.47689 -0.44716 -0.41631 -0.41087 -0.39567 -0.39389 -0.38127 -0.37212 -0.36761 -0.35623 -0.34153 -0.33597 -0.31520 -0.31144 -0.30640 -0.30198 -0.29283 -0.28135 -0.26108 -0.21002 -0.19851 -0.18983 -0.04160 -0.01267 0.01538 0.04850 0.08497 0.09540 0.10216 0.11432 0.11669 0.12014 0.12498 0.14111 0.15004 0.15513 0.15773 0.16527 0.17006 0.17442 0.18228 0.18343 0.18423 0.20089 0.20675 0.21817 0.23038 0.23432 0.24953 0.25217 0.26238 0.26529 0.27067 0.28362 0.29266 0.30043 0.32116 0.32506 0.33229 0.34403 0.35120 0.35374 0.37498 0.37947 0.38211 0.38599 0.39841 0.40196 0.40798 0.41589 0.42889 0.43250 0.43932 0.44518 0.46914 0.47547 0.49878 0.50454 0.50902 0.54455 0.56781 0.57753 0.60682 0.62970 0.63800 0.65833 0.66146 0.67460 0.71526 0.74038 0.79168 0.81634 0.83221 0.87125 0.89364 0.92430 0.94722 0.95643 0.96704 0.97819 0.99525 1.02524 1.03171 1.04914 1.07017 1.07367 1.09433 1.11221 1.11590 1.12161 1.15897 1.17983 1.19960 1.25471 1.28209 1.33815 1.42514 1.43085 1.45370 1.50576 22.34316 22.45995 22.54833 22.57246 22.58842 22.63176 22.64247 22.65857 22.66240 22.70882 22.79020 31.49614 31.57671 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 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 -14.04669 -13.97845 -9.96256 -9.93845 -9.91720 -9.91049 -9.90818 -9.90364 -9.90271 -9.89706 -9.89304 -9.88855 -9.88825 -0.92789 -0.79766 -0.76742 -0.72609 -0.68640 -0.66944 -0.64120 -0.60099 -0.56483 -0.54709 -0.53256 -0.51759 -0.47689 -0.44716 -0.41631 -0.41087 -0.39567 -0.39389 -0.38127 -0.37212 -0.36761 -0.35623 -0.34153 -0.33597 -0.31520 -0.31144 -0.30640 -0.30198 -0.29283 -0.28135 -0.26108 -0.21002 -0.19851 -0.18983 -0.04160 -0.01267 0.01538 0.04850 0.08497 0.09540 0.10216 0.11432 0.11669 0.12014 0.12498 0.14111 0.15004 0.15513 0.15773 0.16527 0.17006 0.17442 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0.06277 -0.13611 0.26300 0.18863 -0.05429 0.02877 0.00971 0.00911 -0.14795 0.07566 0.11315 0.51697 0.10724 0.02212 0.26213 -1.34169 -0.14679 0.23780 -0.27916 -0.02446 -0.65077 0.37757 0.44994 0.51640 0.24184 1.55397 -1.16744 -0.56400 0.39000 0.22300 -0.32236 -0.35426 -0.30442 0.34366 -0.18891 0.54402 0.38699 -0.33094 -0.06366 -0.05938 0.20096 -0.05326 -0.01494 -0.03962 -0.01246 0.01820 -0.10795 0.03729 0.05438 -0.01713 -0.00570 -0.01102 0.00044 0.01297 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15915 0.83108 0.82770 0.74159 0.97869 0.99286 1.14833 0.13198 0.18526 0.46685 1.15982 0.83024 0.88947 0.76362 0.92155 1.09777 0.88668 -0.02177 0.24049 0.29118 1.17423 0.81419 0.72220 0.66227 0.85474 0.94498 0.88833 0.09867 0.21075 0.12084 1.17444 0.81404 0.77599 0.31568 0.91485 0.80787 0.80907 -0.10890 0.12138 0.20933 1.17432 0.81397 0.76076 0.28421 0.84858 0.91944 0.83169 -0.08772 -0.06084 0.20421 1.17433 0.81396 0.75998 0.40848 0.87964 0.89506 0.82855 -0.06363 0.09503 0.22454 1.17432 0.81430 0.72711 0.60230 0.85733 0.91571 0.87180 0.06576 0.19083 0.13453 1.17431 0.81407 0.74176 0.55804 0.89809 0.92928 0.81041 0.15013 0.23552 0.26728 1.17442 0.81407 0.75714 0.38665 0.89506 0.90777 0.76533 -0.15194 -0.24347 0.20535 1.17437 0.81406 0.75074 0.55470 0.90869 0.94666 0.76110 0.02113 0.18059 0.23660 1.17438 0.81410 0.74845 0.55099 0.92413 0.90634 0.78456 0.17221 0.02365 0.26227 1.17426 0.81438 0.72560 0.68231 0.86441 0.91993 0.91779 0.12992 0.23247 0.22144 1.17420 0.81431 0.72295 0.73526 0.88773 0.91808 0.92358 0.17540 0.23811 0.23042 0.50878 0.24653 0.51054 0.28441 0.51495 0.29718 0.51274 0.25634 0.49186 0.20546 0.51540 0.24974 0.51353 0.24126 0.51602 0.25786 0.51044 0.27019 0.51083 0.28116 0.51085 0.26540 0.50829 0.26212 0.51201 0.26823 0.50824 0.26206 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.463498 -0.059072 -0.491208 0.166252 0.311382 -0.015927 -0.353992 -0.578892 0.489633 -0.348646 -0.361071 -0.682512 -0.820035 0.244689 0.205049 0.187870 0.230918 0.302677 0.234864 0.245219 0.226118 0.219371 0.208010 0.223750 0.229594 0.219766 0.229693 0.00000 2.90930676e-01 -1.42887096e+00 -2.00157723e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7395 -3.6318 -0.0509 3.7067 -66.0127 -74.3100 -81.2722 -3.9769 1.4165 -1.7033 7.8522 -0.4451 -7.4072 -3.9769 1.4165 -1.7033 -26.8466 -9.2409 1.8300 -14.5672 0.9851 -2.7477 1.6217 0.2623 1.1297 -1.1978 -3929.2218 -502.5516 -182.6186 8.4538 8.8982 -16.2691 -26.1236 -4.0350 -18.9190 -747.8757 -713.0195 -129.7514 -8.0792 4.6001 -0.0483 0 -536.3675141 6.824E-9 8.716E-5 5.8379542,-0.330888,-5.5070662,-2.9567424,1.0531,-1.2663924 C01 [X(C11H14N2)] 0.2909307 -1.428871 -0.0200158 @ 0.000084717 -0.000278640 0.000126783 -0.000009160 -0.000001144 0.000159564 -0.000199847 -0.000065233 -0.000138138 0.000047297 0.000174325 -0.000232525 0.000125209 0.000120136 -0.000052357 0.000205367 0.000119293 0.000042761 0.000024481 -0.000012515 0.000148553 -0.000172671 -0.000164819 -0.000062208 0.000021508 0.000010453 -0.000008563 -0.000052766 -0.000099992 0.000009279 -0.000113340 0.000055179 -0.000022146 -0.000075037 -0.000031690 -0.000028736 0.000159053 0.000091103 0.000023646 0.000004466 -0.000005326 0.000077616 0.000066977 0.000105207 0.000069880 -0.000008058 0.000034692 -0.000051396 -0.000009719 -0.000014081 -0.000016145 -0.000125629 -0.000010839 0.000018029 0.000063912 0.000072589 0.000003081 0.000040961 0.000012834 0.000006624 0.000017292 -0.000026670 0.000008665 0.000015401 -0.000028108 -0.000028706 0.000019888 0.000017295 -0.000040026 0.000073592 0.000010346 0.000031714 -0.000047794 -0.000046851 0.000002843 -0.000109696 0.000011727 -0.000020189 -0.000046403 -0.000049272 -0.000027903 160.1311 AuxInfo=1/0/N:12,13,7,3,11,10,8,9,6,5,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27NN2CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s5;s8;s6;s9s10;s7;s9;s3;s3;s7;s7;s1;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000232275 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:12,13,7,3,11,10,8,9,6,5,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27NN2CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s5;s8;s6;s9s10;s7;s9;s3;s3;s7;s7;s1;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26020.inp" -scrdir="/scratch/" chk=000232275-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 000232275 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000290 0.000091 0.100189 0.033156 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.293131e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 732.2151874845 158 368 158 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 160.1311 AuxInfo=1/0/N:12,13,7,3,11,10,8,9,6,5,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27NN2CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s5;s8;s6;s9s10;s7;s9;s3;s3;s7;s7;s1;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280385 0.000000 2.550780 2.533623 0.000000 1.408319 1.344816 1.501315 0.000000 1.403167 2.342058 3.710880 2.273647 0.000000 2.244454 1.416551 3.663674 2.196479 1.435704 0.000000 3.277025 3.537972 1.555868 2.557274 4.462237 4.551052 0.000000 2.579127 3.682164 5.061774 3.667695 1.409972 2.495986 5.708705 0.000000 3.786649 4.239660 6.098031 4.618296 2.417505 2.841611 6.796466 1.414476 0.000000 3.585703 2.566701 5.014690 3.585300 2.459487 1.413016 5.871301 2.888937 2.488668 0.000000 4.152644 3.788046 6.057594 4.564315 2.781807 2.420050 6.844383 2.462576 1.432134 1.408206 0.000000 4.691040 4.859782 2.567909 3.916883 5.943708 5.996945 1.542895 7.194153 8.310672 7.310283 8.340508 0.000000 5.116965 5.759525 7.535416 6.079321 3.824738 4.361353 8.171634 2.550130 1.520371 3.864252 2.552062 9.685564 0.000000 3.409522 2.625980 1.103695 2.108519 4.366047 3.972318 2.184578 5.765627 6.646756 5.185781 6.384550 2.795740 8.135097 0.000000 2.808000 3.304661 1.109240 2.154714 4.087840 4.279587 2.186551 5.335759 6.478047 5.653492 6.589782 2.792347 7.847768 1.782193 0.000000 3.035417 3.953320 2.196030 2.819322 4.265469 4.682586 1.108846 5.341231 6.537669 6.023330 6.805658 2.181794 7.804164 3.101861 2.547323 0.000000 3.591079 3.397670 2.178334 2.773128 4.526865 4.397311 1.106295 5.766414 6.701455 5.582079 6.603585 2.185600 8.090502 2.522963 3.091865 1.775219 0.000000 1.018297 3.250562 2.840573 2.165417 2.169094 3.237998 3.330206 2.976644 4.336777 4.533560 4.941606 4.614017 5.498915 3.855757 2.803197 2.809377 3.852671 0.000000 2.948301 4.538509 5.497322 4.252281 2.197255 3.495300 6.024992 1.096128 2.182936 3.985056 3.459515 7.453765 2.765169 6.330431 5.618578 5.478100 6.202169 2.970329 0.000000 4.423696 2.882595 5.415873 4.121946 3.456454 2.180154 6.289030 3.983144 3.484020 1.094207 2.189559 7.645041 4.741348 5.371364 6.135820 6.601743 5.893578 5.416993 5.079262 0.000000 5.247710 4.713047 7.078812 5.599046 3.878543 3.415910 7.863714 3.444369 2.179024 2.166897 1.096935 9.352823 2.727953 7.331251 7.636491 7.856580 7.557310 6.035909 4.350724 2.517178 0.000000 5.238857 4.942254 2.829248 4.220844 6.404836 6.223189 2.196209 7.736044 8.752440 7.461126 8.612905 1.105872 10.189547 2.605180 3.153703 3.106985 2.545267 5.327536 8.116484 7.645559 9.577147 0.000000 4.867180 5.334353 2.833129 4.244074 6.216747 6.422983 2.200404 7.418715 8.622774 7.792768 8.764659 1.106623 9.958923 3.159819 2.603058 2.553210 3.112217 4.620758 7.571296 8.200634 9.811380 1.786405 0.000000 5.396207 5.661977 3.533290 4.745046 6.615090 6.724053 2.198263 7.793660 8.914445 8.006405 8.987734 1.104997 10.240798 3.811106 3.809001 2.523047 2.535384 5.248950 7.994509 8.351392 9.989242 1.786345 1.787622 0.000000 5.775290 6.256964 8.127270 6.666861 4.468693 4.861331 8.632813 3.285183 2.180450 4.206902 2.867566 10.169114 1.106471 8.705497 8.548409 8.263151 8.425898 6.192996 3.536581 4.966804 2.777723 10.665765 10.535269 10.647468 0.000000 5.180355 6.230498 7.703233 6.322709 4.058076 4.898914 8.262784 2.655031 2.183691 4.669757 3.478728 9.744611 1.103908 8.418450 7.907898 7.763644 8.280629 5.358080 2.406787 5.634854 3.803305 10.348632 9.934555 10.260196 1.784975 0.000000 5.775665 6.256748 8.131584 6.666184 4.469926 4.862365 8.916337 3.285687 2.180933 4.207931 2.868567 10.409976 1.106519 8.656745 8.388497 8.615876 8.872504 6.193087 3.536700 4.967674 2.778642 10.857336 10.642060 11.037638 1.779564 1.784915 0.000000 C11H14N2 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 0 160.1311 AuxInfo=1/0/N:12,13,7,3,11,10,8,9,6,5,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27NN2CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2s5;s3;s5;s8;s6;s9s10;s7;s9;s3;s3;s7;s7;s1;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5711379 0.3495608 0.3192270 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= 5671 NPrTT= 28756 LenC2= 5162 LenP2D= 17540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.61D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -536.105049536957 -536.150648623856 -0.045599086899 -536.303250035841 -0.152601411985 -535.823009651290 0.480240384552 -536.315327417481 -0.492317766192 -536.366915238314 -0.051587820833 -536.367386727867 -0.000471489553 -536.367407605888 -0.000020878021 -536.367413648727 -0.000006042839 -536.367495211294 -0.000081562567 -536.367495287027 -0.000000075733 -536.367495363638 -0.000000076611 -536.367495423802 -0.000000060164 -536.367495430224 -0.000000006422 -536.367495430613 -0.000000000389 -536.367495430643 -0.000000000030 -536.367495430656 -0.000000000013 -536.367495431 17 5.336220428103e+02 -2.710293563637e+03 9.080888379113e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913408. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.21D-15 1.19D-09 XBig12= 3.75D+02 1.27D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.21D-15 1.19D-09 XBig12= 1.10D+02 1.60D+00. 81 vectors produced by pass 2 Test12= 6.21D-15 1.19D-09 XBig12= 3.90D-01 9.01D-02. 81 vectors produced by pass 3 Test12= 6.21D-15 1.19D-09 XBig12= 1.28D-04 1.20D-03. 45 vectors produced by pass 4 Test12= 6.21D-15 1.19D-09 XBig12= 1.25D-08 1.15D-05. 5 vectors produced by pass 5 Test12= 6.21D-15 1.19D-09 XBig12= 1.29D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 6.21D-15 1.19D-09 XBig12= 7.17D-16 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 376 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.734 0.761 123.408 9.442 4.284 75.699 337.034 6.430 261.280 26.845 16.238 120.506 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1003.200S 2017-12-20T10:32:44.000+01:00 -14.04669 -13.97844 -9.96255 -9.93845 -9.91720 -9.91049 -9.90817 -9.90363 -9.90270 -9.89706 -9.89304 -9.88855 -9.88825 -0.92789 -0.79766 -0.76742 -0.72609 -0.68640 -0.66944 -0.64120 -0.60099 -0.56483 -0.54709 -0.53255 -0.51759 -0.47689 -0.44716 -0.41631 -0.41087 -0.39566 -0.39389 -0.38127 -0.37212 -0.36761 -0.35623 -0.34153 -0.33597 -0.31520 -0.31144 -0.30640 -0.30198 -0.29282 -0.28135 -0.26108 -0.21002 -0.19851 -0.18983 -0.04159 -0.01267 0.01538 0.04850 0.08497 0.09540 0.10216 0.11433 0.11669 0.12014 0.12499 0.14112 0.15005 0.15513 0.15773 0.16528 0.17007 0.17443 0.18228 0.18343 0.18423 0.20088 0.20676 0.21817 0.23039 0.23432 0.24953 0.25217 0.26239 0.26529 0.27067 0.28362 0.29267 0.30043 0.32118 0.32506 0.33230 0.34405 0.35121 0.35376 0.37499 0.37946 0.38211 0.38599 0.39841 0.40197 0.40796 0.41588 0.42889 0.43250 0.43932 0.44518 0.46914 0.47547 0.49879 0.50456 0.50901 0.54455 0.56781 0.57753 0.60682 0.62966 0.63800 0.65835 0.66144 0.67458 0.71525 0.74036 0.79168 0.81634 0.83221 0.87125 0.89364 0.92430 0.94721 0.95644 0.96705 0.97820 0.99526 1.02523 1.03170 1.04912 1.07017 1.07367 1.09434 1.11220 1.11590 1.12161 1.15894 1.17984 1.19961 1.25472 1.28209 1.33817 1.42513 1.43085 1.45371 1.50578 22.34316 22.45995 22.54833 22.57246 22.58842 22.63175 22.64247 22.65857 22.66241 22.70882 22.79020 31.49614 31.57671 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.463532 -0.059103 -0.491099 0.166332 0.311359 -0.015862 -0.354038 -0.578889 0.489646 -0.348641 -0.361065 -0.682517 -0.820061 0.244653 0.205001 0.187862 0.230915 0.302675 0.234847 0.245210 0.226108 0.219375 0.208005 0.223749 0.229603 0.219770 0.229697 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.160857 -0.059103 -0.041445 0.166332 0.311359 -0.015862 0.064739 -0.344042 0.489646 -0.103431 -0.134958 -0.031387 -0.140991 0.00000 -2.96068982e-01 -1.42413952e+00 -1.05154630e-01 2.05734459e+02 7.61418148e-01 1.23407838e+02 9.44205338e+00 4.28447812e+00 7.56987604e+01 -13.9548 -5.8893 -0.0004 0.0001 0.0008 3.8164 16.7442 57.5045 63.2419 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3038 57.4973 63.2277 68.4508 143.9695 213.3197 229.9783 235.8560 285.8879 296.5671 331.2077 381.5633 436.1810 469.5303 474.9553 587.7738 596.0529 609.6130 668.6509 727.2748 736.6235 760.9500 772.5594 822.1610 827.4453 862.8056 864.4533 890.7985 934.9829 957.7384 971.7771 1003.1671 1044.8718 1048.5684 1069.6868 1093.0871 1125.5194 1154.0842 1208.7305 1215.7321 1233.1244 1266.7361 1279.4683 1286.0009 1298.7261 1338.0589 1368.2347 1384.6863 1391.4185 1396.5545 1452.8110 1455.4094 1468.4156 1471.9832 1472.6168 1478.4609 1485.2897 1492.9343 1531.9954 1590.2059 1641.9749 2973.5198 2974.5025 2976.4179 2979.5659 3033.7828 3051.4378 3067.2059 3076.8639 3079.8161 3080.0249 3123.5830 3129.5273 3164.0438 3594.7765 2.5554 2.3622 1.2163 2.0537 3.7164 3.3358 2.5751 1.2099 3.0331 4.1368 2.6799 4.6327 3.0234 4.9542 3.7615 1.3346 3.7752 2.9688 4.9849 2.8641 1.4167 5.3576 3.5073 1.4548 3.4131 1.4065 1.4656 2.1008 2.7077 1.3373 4.9165 1.5134 1.5383 2.6019 1.6455 2.0913 1.5264 1.9680 1.6877 2.3178 1.4654 2.0945 1.3369 1.5024 1.7680 1.4601 3.1987 3.4128 1.2114 1.2618 3.3645 1.1922 1.0460 1.0713 1.2628 1.0469 1.0773 2.7270 4.3897 7.2401 7.3632 1.0369 1.0474 1.0509 1.0660 1.0961 1.0978 1.0976 1.0994 1.1001 1.0988 1.0891 1.0922 1.0957 1.0811 0.0004 0.0046 0.0029 0.0057 0.0454 0.0894 0.0802 0.0397 0.1461 0.2144 0.1732 0.3974 0.3389 0.6435 0.4999 0.2717 0.7902 0.6500 1.3131 0.8925 0.4529 1.8278 1.2333 0.5794 1.3768 0.6169 0.6453 0.9822 1.3946 0.7227 2.7355 0.8973 0.9895 1.6856 1.1093 1.4722 1.1393 1.5444 1.4528 2.0183 1.3128 1.9801 1.2895 1.4640 1.7570 1.5402 3.5281 3.8553 1.3818 1.4499 4.1839 1.4878 1.3289 1.3676 1.6134 1.3482 1.4002 3.5811 6.0701 10.7871 11.6963 5.4019 5.4602 5.4852 5.5759 5.9441 6.0223 6.0837 6.1325 6.1482 6.1413 6.2606 6.3024 6.4630 8.2309 0.8781 0.7300 0.1415 0.0919 0.0881 4.2177 3.3291 0.4837 0.6611 2.6878 0.1596 5.2692 8.4794 3.2431 5.9563 65.1320 4.2998 31.0352 2.3244 1.4379 5.7615 0.1971 0.5891 58.6336 2.7980 6.8957 3.2880 4.7768 0.5232 1.2109 0.4963 8.5035 13.0918 0.9581 2.1066 17.4536 2.8160 0.2398 5.8353 10.5151 16.6721 19.9129 1.7143 4.0765 16.6207 2.3532 53.1028 1.0010 11.3166 7.4679 27.1565 11.1150 12.3688 1.6424 17.5539 15.9333 15.1513 16.2254 44.3588 2.6122 23.3611 50.5494 18.8327 36.7229 49.2115 4.7580 22.7923 8.6663 46.7333 53.8440 31.2129 17.4312 15.6575 12.2866 31.3379 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.06 0.10 0.04 0.07 -0.03 -0.01 0.12 0.06 0.00 0.08 0.05 -0.02 0.03 0.05 0.03 0.04 -0.03 0.01 -0.17 -0.06 -0.04 0.00 0.07 -0.01 -0.03 0.00 0.05 0.02 -0.10 0.03 -0.01 -0.08 0.01 -0.12 -0.05 -0.03 -0.06 0.02 0.00 0.16 0.30 -0.02 0.32 -0.07 0.01 -0.22 -0.30 0.02 -0.37 0.08 -0.07 0.06 0.17 -0.08 -0.01 0.13 0.09 0.03 -0.16 0.05 -0.03 -0.13 0.01 -0.08 0.18 0.00 0.08 -0.19 0.01 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