Gaussian 09 GINC-KIMIK2062 CBGUSER 000015824 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.06389999999993 0 1 AuxInfo=1/0/N:11,12,8,9,10,6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,12.1/rA:22OOO1OONNCCC3CCHHHHHHHHHH/rB:;;;;;;s1s6;s2s7s8;s3s6s7;s4s6;s5s7;s8;s9;s11;s11;s12;s12;s1;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1837.inp" -scrdir="/scratch/" chk=000015824.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000015824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 11 11 12 12 8 19 9 20 10 11 21 12 22 8 10 11 9 10 12 9 13 14 15 16 17 18 1.4202 0.9724 1.4204 0.9723 1.2243 1.4146 0.9722 1.4146 0.9722 1.4517 1.4089 1.4472 1.4529 1.409 1.4475 1.5292 1.0946 1.094 1.0934 1.0938 1.0936 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 11 12 8 8 10 9 9 10 1 1 1 6 6 9 2 2 2 7 7 8 3 3 6 4 4 4 6 6 15 5 5 5 7 7 17 1 2 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 19 20 21 22 10 11 11 10 12 12 6 9 13 9 13 13 7 8 14 8 14 14 6 7 7 6 15 16 15 16 16 7 17 18 17 18 18 107.3721 107.1669 107.1146 107.107 111.732 124.1345 124.1335 111.7797 124.1138 124.1065 109.0118 109.945 109.8732 103.842 110.4667 113.4921 108.73 110.0848 109.7319 103.6634 110.8367 113.5722 126.8596 126.8642 106.2761 109.0363 109.3842 109.5785 110.4141 108.5415 109.8665 109.0336 109.3909 109.5802 110.4102 108.5298 109.8761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 21 21 21 22 22 22 10 10 10 11 11 11 8 8 11 11 8 8 8 10 10 10 10 10 10 12 12 12 9 9 12 12 9 9 9 10 10 10 1 1 1 6 6 6 13 13 13 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 11 11 11 12 12 12 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 6 9 13 7 8 14 6 15 16 7 17 18 1 9 13 1 9 13 3 7 3 7 4 15 16 4 15 16 2 8 14 2 8 14 3 6 3 6 5 17 18 5 17 18 2 7 14 2 7 14 2 7 14 -177.7952 -64.5772 61.0198 -48.8306 64.0962 -170.206 178.9521 -60.2138 60.2833 178.9526 -60.2156 60.2986 103.3625 -13.7983 -135.8152 -76.6359 166.2032 44.1863 -174.4087 5.5642 5.5897 -174.4374 -60.1914 179.6069 59.1239 119.8103 -0.3913 -120.8743 103.1629 -13.9407 -136.1404 -76.8391 166.0573 43.8576 -174.1993 5.8278 5.8027 -174.1703 -60.1897 179.6045 59.1194 119.8081 -0.3977 -120.8829 143.4258 -100.4227 19.9391 -100.0658 16.0857 136.4475 19.9187 136.0702 -103.568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4070 LenP2D= 14323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.04D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00526 0.00925 0.00955 0.01123 0.01281 0.01351 0.01397 0.01418 0.01498 0.03773 0.04760 0.05429 0.06020 0.06557 0.06979 0.07127 0.07270 0.07566 0.07891 0.07925 0.11075 0.11632 0.12361 0.13745 0.14259 0.15376 0.16014 0.16024 0.16206 0.17013 0.21161 0.22337 0.23428 0.24106 0.24708 0.24983 0.25070 0.29105 0.34238 0.34353 0.34385 0.34424 0.34459 0.34781 0.35257 0.36173 0.38192 0.38626 0.39475 0.41707 0.42579 0.43002 0.43291 0.43481 0.52900 0.52926 0.52929 0.53485 0.88009 RFO step: Lambda=-1.21418273D-07. 1 2 3 0.00130501 0.00000159 0.00000000 0.00000247 0.00000205 0.00000205 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.77752 1.87383 2.76481 1.87703 2.37035 2.80277 1.87319 2.79438 1.87328 2.73406 2.66347 2.70989 2.75952 2.66778 2.71619 2.96674 2.09475 2.07902 2.09071 2.09267 2.09186 2.09507 1.90431 1.90253 1.90766 1.90950 1.97764 2.15248 2.14998 1.96903 2.14846 2.14321 1.88926 1.97318 1.91989 1.80753 1.95004 1.92179 1.97415 1.97344 1.81938 1.80480 1.95079 1.94584 2.21415 2.21524 1.85359 1.87239 1.94595 1.92298 1.87289 1.91142 1.93621 1.87958 1.94736 1.92101 1.87134 1.90890 1.93388 2.85713 -1.43424 0.72201 -0.94102 1.10302 -3.06381 3.09278 -1.14457 1.01325 3.08284 -1.15122 1.00319 1.95502 -0.14366 -2.21158 -1.26864 2.91586 0.84794 -3.07229 0.09019 0.15124 -2.96947 -1.22898 2.96110 0.85796 1.82253 -0.27057 -2.37371 2.04729 -0.09359 -2.18880 -1.31522 2.82708 0.73187 -3.11054 0.01014 0.25121 -2.91129 -1.17434 3.01103 0.91303 1.72460 -0.37322 -2.47122 2.23734 -1.90449 0.19410 -2.00523 0.13613 2.23472 0.08214 2.22349 -1.96110 0.00002 -0.00002 0.00007 -0.00004 0.00004 0.00002 -0.00001 0.00003 -0.00003 0.00004 -0.00006 0.00001 -0.00004 0.00001 0.00001 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00003 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00019 0.00003 0.00027 0.00005 0.00047 0.00016 0.00002 0.00018 0.00002 0.00005 -0.00041 0.00008 -0.00018 -0.00015 0.00009 0.00016 -0.00006 -0.00001 -0.00002 -0.00006 -0.00001 -0.00005 -0.00018 -0.00001 -0.00011 -0.00003 -0.00005 0.00002 0.00008 -0.00008 0.00013 -0.00023 -0.00006 0.00001 -0.00004 -0.00010 0.00013 0.00007 0.00009 -0.00022 -0.00015 0.00001 0.00016 0.00012 -0.00003 -0.00017 0.00021 -0.00014 0.00005 -0.00002 -0.00007 -0.00002 0.00018 -0.00015 0.00013 -0.00011 -0.00013 0.00016 0.00010 -0.00078 -0.00094 -0.00088 -0.00083 -0.00091 -0.00098 0.00122 0.00108 0.00134 0.00112 0.00094 0.00108 -0.00011 -0.00003 -0.00011 0.00100 0.00107 0.00099 0.00025 0.00028 -0.00084 -0.00081 -0.00030 -0.00024 -0.00041 0.00091 0.00096 0.00079 0.00018 0.00039 0.00016 -0.00061 -0.00040 -0.00064 -0.00040 -0.00043 0.00034 0.00032 0.00185 0.00185 0.00172 0.00100 0.00100 0.00087 -0.00007 -0.00007 0.00019 -0.00021 -0.00021 0.00005 -0.00008 -0.00008 0.00018 -0.00005 -0.00006 0.00005 -0.00008 -0.00012 -0.00005 -0.00002 -0.00004 -0.00006 0.00011 -0.00002 0.00001 0.00002 0.00011 0.00003 -0.00019 -0.00001 -0.00005 -0.00003 -0.00002 -0.00006 -0.00004 0.00022 -0.00011 -0.00003 -0.00009 -0.00001 -0.00001 0.00009 -0.00002 -0.00001 -0.00011 0.00019 -0.00007 -0.00010 0.00003 -0.00005 0.00001 -0.00006 0.00006 0.00003 0.00006 0.00001 -0.00010 0.00004 0.00000 -0.00003 0.00016 -0.00011 -0.00016 0.00016 -0.00014 0.00009 -0.00004 -0.00010 -0.00003 -0.00002 0.00004 0.00015 -0.00187 -0.00175 -0.00186 -0.00001 0.00006 -0.00001 0.00184 0.00207 0.00199 0.00144 0.00133 0.00144 0.00009 0.00006 0.00006 0.00109 0.00107 0.00106 0.00036 0.00011 -0.00064 -0.00089 -0.00061 -0.00066 -0.00078 0.00049 0.00044 0.00032 0.00038 0.00030 0.00038 -0.00030 -0.00038 -0.00030 -0.00052 -0.00027 0.00014 0.00039 0.00044 0.00059 0.00040 -0.00029 -0.00014 -0.00034 -0.00042 -0.00042 -0.00043 -0.00021 -0.00021 -0.00022 -0.00025 -0.00025 -0.00026 0.00014 -0.00003 0.00031 -0.00003 0.00035 0.00011 0.00000 0.00014 -0.00004 0.00016 -0.00043 0.00009 -0.00016 -0.00004 0.00012 -0.00003 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00009 0.00004 -0.00012 -0.00014 -0.00012 -0.00005 0.00002 0.00018 -0.00009 0.00012 -0.00033 0.00012 -0.00007 -0.00013 -0.00007 0.00008 0.00008 0.00002 -0.00016 -0.00012 0.00008 0.00017 0.00002 0.00001 -0.00017 0.00017 0.00003 -0.00005 -0.00018 0.00008 -0.00015 0.00027 -0.00019 0.00003 -0.00014 -0.00016 0.00020 0.00025 -0.00265 -0.00269 -0.00274 -0.00085 -0.00084 -0.00099 0.00306 0.00315 0.00333 0.00256 0.00227 0.00251 -0.00002 0.00003 -0.00006 0.00209 0.00214 0.00205 0.00061 0.00039 -0.00148 -0.00170 -0.00090 -0.00090 -0.00119 0.00140 0.00140 0.00111 0.00057 0.00069 0.00054 -0.00091 -0.00078 -0.00094 -0.00092 -0.00070 0.00049 0.00071 0.00229 0.00245 0.00212 0.00071 0.00086 0.00054 -0.00049 -0.00049 -0.00024 -0.00041 -0.00042 -0.00017 -0.00032 -0.00033 -0.00008 2.77766 1.87380 2.76512 1.87700 2.37070 2.80288 1.87320 2.79452 1.87324 2.73422 2.66304 2.70998 2.75935 2.66774 2.71631 2.96671 2.09468 2.07896 2.09066 2.09259 2.09179 2.09498 1.90435 1.90240 1.90752 1.90938 1.97759 2.15250 2.15016 1.96894 2.14858 2.14288 1.88938 1.97311 1.91975 1.80746 1.95012 1.92187 1.97417 1.97328 1.81926 1.80488 1.95095 1.94586 2.21416 2.21506 1.85376 1.87242 1.94590 1.92280 1.87297 1.91126 1.93648 1.87939 1.94739 1.92087 1.87119 1.90910 1.93413 2.85448 -1.43693 0.71927 -0.94187 1.10218 -3.06480 3.09584 -1.14142 1.01658 3.08540 -1.14895 1.00570 1.95500 -0.14363 -2.21164 -1.26655 2.91800 0.85000 -3.07168 0.09058 0.14975 -2.97117 -1.22988 2.96020 0.85677 1.82393 -0.26917 -2.37260 2.04786 -0.09290 -2.18826 -1.31613 2.82630 0.73093 -3.11147 0.00944 0.25169 -2.91058 -1.17204 3.01348 0.91516 1.72531 -0.37236 -2.47068 2.23685 -1.90498 0.19386 -2.00564 0.13571 2.23455 0.08181 2.22316 -1.96118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000019 0.004504 0.001305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.431475e-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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 11 11 12 12 8 19 9 20 10 11 21 12 22 8 10 11 9 10 12 9 13 14 15 16 17 18 1.4698 0.9916 1.4631 0.9933 1.2543 1.4832 0.9913 1.4787 0.9913 1.4468 1.4094 1.434 1.4603 1.4117 1.4373 1.5699 1.1085 1.1002 1.1064 1.1074 1.107 1.1087 -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 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 8 9 11 12 8 8 10 9 9 10 1 1 1 6 6 9 2 2 2 7 7 8 3 3 6 4 4 4 6 6 15 5 5 5 7 7 17 1 2 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 19 20 21 22 10 11 11 10 12 12 6 9 13 9 13 13 7 8 14 8 14 14 6 7 7 6 15 16 15 16 16 7 17 18 17 18 18 109.1089 109.0067 109.3009 109.4063 113.3104 123.328 123.1845 112.8169 123.0974 122.797 108.2465 113.0548 110.0014 103.5636 111.729 110.1104 113.1104 113.0697 104.2428 103.4076 111.7718 111.4884 126.8614 126.9237 106.203 107.28 111.4948 110.1789 107.3086 109.5161 110.9365 107.6921 111.5756 110.066 107.22 109.3716 110.8033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 20 20 20 21 21 21 22 22 22 10 10 10 11 11 11 8 8 11 11 8 8 8 10 10 10 10 10 10 12 12 12 9 9 12 12 9 9 9 10 10 10 1 1 1 6 6 6 13 13 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 9 9 9 11 11 11 12 12 12 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 6 9 13 7 8 14 6 15 16 7 17 18 1 9 13 1 9 13 3 7 3 7 4 15 16 4 15 16 2 8 14 2 8 14 3 6 3 6 5 17 18 5 17 18 2 7 14 2 7 14 2 7 163.7014 -82.176 41.3681 -53.9166 63.1986 -175.5436 177.203 -65.5789 58.055 176.6338 -65.9602 57.4784 112.0146 -8.2313 -126.7142 -72.6877 167.0664 48.5835 -176.0294 5.1674 8.6652 -170.1381 -70.4155 169.6585 49.1578 104.4233 -15.5027 -136.0034 117.3012 -5.3623 -125.4092 -75.3566 161.9799 41.933 -178.2211 0.5812 14.3931 -166.8046 -67.2845 172.5193 52.313 98.8123 -21.384 -141.5902 128.1902 -109.1192 11.1212 -114.8911 7.7994 128.0399 4.7062 127.3967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.06389999999993 AuxInfo=1/0/N:11,12,8,9,10,6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,12.1/rA:22OOO1OONNCCC3CCHHHHHHHHHH/rB:;;;;;;s1s6;s2s7s8;s3s6s7;s4s6;s5s7;s8;s9;s11;s11;s12;s12;s1;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.560878 0.000000 4.276557 4.270533 0.000000 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1S 2S 22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13231 0.85946 0.94734 0.89054 1.33312 1.06919 1.06409 0.50712 0.26928 0.32300 1.13228 0.85950 0.94391 0.89252 1.28096 1.20202 0.98798 0.47100 0.41770 0.21945 1.13244 0.85926 0.97082 0.83138 1.28082 1.04711 1.08436 0.43384 0.20966 0.39025 1.13229 0.85953 0.94395 0.89236 1.01112 1.27785 1.18131 0.22354 0.49677 0.41949 1.13230 0.85952 0.94492 0.89349 1.01108 1.27689 1.18033 0.22070 0.49534 0.41574 1.15910 0.83118 0.81677 0.66026 0.95909 0.94291 1.21590 0.08961 0.04559 0.45742 1.15911 0.83116 0.81695 0.66509 0.95609 0.94677 1.21452 0.09749 0.05128 0.46374 1.17439 0.81410 0.75431 0.55379 0.93306 0.83833 0.79382 0.06460 0.12273 0.07415 1.17442 0.81404 0.75707 0.52883 0.93477 0.83222 0.79200 0.08242 0.12847 0.09767 1.17444 0.81437 0.79283 0.09080 0.85072 0.88392 0.78496 0.14236 0.05923 0.15303 1.17432 0.81436 0.75339 0.59808 0.77763 0.96197 0.86946 0.08842 0.16691 0.10498 1.17432 0.81436 0.75301 0.59499 0.77880 0.96199 0.86769 0.08800 0.16877 0.10205 0.51570 0.20657 0.51573 0.19021 0.51729 0.23863 0.52174 0.24867 0.51690 0.23771 0.52295 0.26220 0.49653 0.15711 0.49419 0.15269 0.49561 0.14818 0.49608 0.14870 -0.3054 1.1047 0.6640 1.3246 -46.6544 -74.0771 -75.5001 -1.3718 2.8586 -4.7113 18.7562 -8.6666 -10.0896 -1.3718 2.8586 -4.7113 0.3812 34.3325 10.8653 -4.4964 -43.5730 -2.0248 -0.2880 -5.8612 -19.8619 -6.0307 -887.6596 -654.9738 -321.5198 2.6921 -12.8019 -11.4748 -51.8799 -8.2724 -2.5762 -335.1492 -331.8462 -164.4528 -0.0394 -15.2264 -3.9536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06389999999993 AuxInfo=1/0/N:11,12,8,9,10,6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,12.1/rA:22OOO1OONNCCC3CCHHHHHHHHHH/rB:;;;;;;s1s6;s2s7s8;s3s6s7;s4s6;s5s7;s8;s9;s11;s11;s12;s12;s1;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644720 0.000000 4.418042 4.552960 0.000000 3.944457 4.673409 3.820784 0.000000 4.518128 3.992328 3.780206 6.502619 0.000000 2.363302 3.398045 2.383481 2.349406 4.241478 0.000000 3.357984 2.439291 2.386199 4.291061 2.354661 2.256095 0.000000 1.469801 2.530881 3.593077 3.073352 4.186488 1.446802 2.379126 0.000000 2.536191 1.463073 3.602329 4.238600 3.058559 2.371351 1.460273 1.569929 0.000000 3.324682 3.431770 1.254338 3.351225 3.306833 1.409445 1.411730 2.386135 2.392538 0.000000 3.106638 4.630732 2.957987 1.483163 5.566074 1.434014 3.630859 2.535642 3.755546 2.501089 0.000000 4.547970 3.223443 2.963850 5.643430 1.478724 3.626398 1.437343 3.753299 2.547673 2.501432 4.946044 0.000000 2.122176 2.544602 4.342196 2.798500 5.141904 2.123553 3.184303 1.108493 2.211365 3.187680 2.803573 4.560731 0.000000 2.579734 2.035435 4.332765 5.183140 2.756272 3.185430 2.129447 2.222708 1.100170 3.180224 4.554659 2.775415 2.912719 0.000000 3.944721 5.339572 2.505230 2.150886 5.674991 2.055350 3.909446 3.410735 4.396541 2.555416 1.106357 5.040687 3.823695 5.189467 0.000000 2.804552 5.166400 3.822507 2.135233 6.019267 2.084164 4.305026 2.766703 4.199246 3.299243 1.107394 5.627473 3.011867 4.813749 1.823715 0.000000 5.245637 4.087059 2.524529 5.764436 2.148454 3.916756 2.057518 4.401898 3.427191 2.566914 5.055298 1.106963 5.205762 3.802842 4.915122 5.838965 0.000000 5.134104 2.951601 3.854163 6.154678 2.130898 4.323120 2.086197 4.224062 2.792660 3.324296 5.670053 1.108663 4.849142 2.978105 5.864543 6.387934 1.823798 0.000000 0.991587 3.725525 5.332132 4.514982 5.060910 3.207511 4.008337 2.024299 2.898342 4.180852 3.903782 5.144739 2.285254 2.750283 4.829865 3.532860 5.954990 5.580095 0.000000 4.080023 0.993284 4.329204 4.171098 4.514430 3.299430 2.601616 2.741041 2.018360 3.322113 4.372448 3.473426 2.562030 2.871958 5.035087 5.055792 4.125658 3.208440 4.264035 0.000000 4.646087 5.643978 4.510630 0.991252 7.404258 3.211275 5.238654 3.959640 5.206022 4.204179 2.038193 6.572832 3.643938 6.119594 2.459692 2.394780 6.628227 7.117651 5.188289 5.125932 0.000000 5.485958 4.706967 4.481379 7.423527 0.991296 5.196008 3.216391 5.158283 3.947266 4.169968 6.504968 2.035534 6.084869 3.591781 6.547346 6.985013 2.461020 2.387713 5.988648 5.222647 8.325697 0.000000 1.2589196 0.6998989 0.5808747 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4059 LenP2D= 14215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.98D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -681.034471073360 -680.922789802346 0.111681271014 -681.251403742322 -0.328613939976 -681.274916869101 -0.023513126779 -681.317704596613 -0.042787727512 -681.321946419771 -0.004241823158 -681.322170869828 -0.000224450057 -681.322182314885 -0.000011445057 -681.322286066631 -0.000103751745 -681.322285910503 0.000000156127 -681.322286533124 -0.000000622620 -681.322286582199 -0.000000049075 -681.322286626091 -0.000000043892 -681.322286626669 -0.000000000578 -681.322286626714 -0.000000000045 -681.322286626708 0.000000000007 -681.322286627 16 6.792974871235e+02 -3.198968128415e+03 1.039038296175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20161175e-01 4.34620937e-01 2.61232310e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.009503662 -0.004732473 -0.030095051 0.016162319 0.030903691 0.016758020 -0.000429577 -0.046262402 0.001379888 -0.005406677 0.019085015 0.028188705 0.004964633 0.019124051 -0.026307379 -0.000624609 -0.002532604 0.005057679 0.001557468 -0.013504484 -0.008974573 -0.012043259 -0.014359592 -0.000111489 0.006991555 -0.016192985 0.004453551 0.001310028 0.033460789 -0.005918458 0.019499454 -0.002996901 -0.018076673 -0.019065130 -0.003076705 0.014322580 -0.000956047 0.004988505 0.009301035 0.001838168 0.006283135 0.002477508 0.010613279 -0.009859095 -0.004052490 -0.002569735 0.001579101 -0.011779415 -0.010518876 -0.009932542 0.004228128 0.003601080 0.002017911 0.012480666 0.003272770 0.017508437 -0.006247491 -0.008801500 -0.009315100 0.013013135 -0.017528515 -0.000992262 0.003474095 0.017636832 -0.001193489 -0.003571969 0.046262402 0.013833146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -681.342786375845 -681.342800659329 -0.000014283484 -681.342799214898 0.000001444430 -681.342801098047 -0.000001883149 -681.342801139298 -0.000000041251 -681.342801150468 -0.000000011169 -681.342801150982 -0.000000000514 -681.342801150992 -0.000000000010 -681.342801150997 -0.000000000005 -681.342801151 9 6.784772353332e+02 -3.176023706336e+03 1.028205905998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 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 -18.780148 -18.779044 -18.768565 -18.765774 -18.743566 -14.039428 -14.038714 -10.033085 -10.005911 -10.001515 -9.987021 -9.986097 -0.989342 -0.955259 -0.950520 -0.937068 -0.934785 -0.885253 -0.839360 -0.699573 -0.661287 -0.631221 -0.580934 -0.526967 -0.502542 -0.497019 -0.475880 -0.467994 -0.463595 -0.437631 -0.423647 -0.409818 -0.386806 -0.382677 -0.368500 -0.362191 -0.317876 -0.312414 -0.303361 -0.297073 -0.266629 -0.237579 -0.233172 -0.231204 -0.229572 -0.224272 -0.223586 -0.016215 0.016033 0.033876 0.043903 0.045140 0.080096 0.088602 0.100288 0.105963 0.110447 0.123303 0.126578 0.133906 0.148808 0.152991 0.159850 0.169235 0.187944 0.219496 0.231165 0.245403 0.247878 0.254505 0.289987 0.292592 0.304438 0.317718 0.337542 0.345198 0.361433 0.377040 0.392202 0.407000 0.408871 0.439246 0.444251 0.476523 0.510615 0.555111 0.584475 0.603738 0.609141 0.621927 0.631043 0.640852 0.665017 0.708086 0.721884 0.752841 0.772628 0.789726 0.800682 0.803440 0.837731 0.841979 0.857484 0.867376 0.876605 0.895619 0.929005 0.935144 0.942102 0.966553 0.987051 1.003290 1.004041 1.049817 1.067544 1.084003 1.093957 1.136336 1.147147 1.183781 1.255334 1.355499 1.489280 1.594225 1.617949 1.666532 1.706389 1.739960 22.346910 22.441917 22.494312 22.497958 22.570911 31.468869 31.499934 41.457483 41.458324 41.490432 41.502459 41.546963 29.117941 29.118026 29.119051 29.118902 29.117662 22.044488 22.044702 15.958881 15.960306 15.959922 15.960896 15.960856 2.109434 2.539745 2.488417 2.531326 2.560262 2.389822 2.198187 1.790989 1.881514 1.790470 1.733921 1.650115 1.471433 1.636065 1.460751 1.626551 1.706657 1.615707 1.861058 1.386280 1.431747 1.564462 1.563693 2.302351 2.159693 2.222735 2.212466 2.209057 2.268190 2.293641 2.187376 2.242854 2.227911 2.153180 2.288927 2.289961 1.639768 1.503834 1.433677 1.568740 1.895513 1.739189 1.821848 2.080463 1.669669 1.926284 2.041896 1.861003 1.812743 1.693938 1.815646 1.620619 1.795740 1.466973 2.321469 2.068572 1.929605 2.075110 2.165465 1.874239 1.657471 2.088600 2.097301 1.990995 2.236676 2.137967 2.029625 2.188210 1.827510 2.436654 1.539329 1.539709 3.385449 2.973935 2.548135 2.220035 2.502401 2.316936 2.516494 2.509306 2.408917 2.624254 2.528661 2.624858 2.716790 2.762727 2.720080 2.636885 2.896513 2.815077 3.023708 3.082397 3.024531 2.841279 3.024624 2.932897 3.068177 2.841824 2.605002 2.515585 2.728103 2.732792 2.700043 2.812139 2.566836 2.775509 2.789017 2.923395 3.227122 4.086190 3.949888 4.672678 4.650240 5.134437 4.705712 4.951069 57.393852 57.406549 57.390862 57.399402 57.383951 80.073735 80.078155 105.853965 105.854554 105.850637 105.847551 105.845210 6.784772353332D+02 PT1006.100S 2017-04-21T21:39:22.000+02:00 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 O O O O O N N C C C C C H H H H H H H H H H -0.395442 -0.407324 -0.239941 -0.438206 -0.430307 -0.177825 -0.202204 -0.123269 -0.141923 0.253344 -0.309515 -0.303968 0.277727 0.294053 0.244072 0.229585 0.245389 0.214849 0.346355 0.353111 0.356215 0.355224 0.00000 -14.03943 -14.03871 -10.03309 -10.00591 -10.00151 -9.98702 -9.98610 -0.98934 -0.95526 -0.95052 -0.93707 -0.93479 -0.88525 -0.83936 -0.69957 -0.66129 -0.63122 -0.58093 -0.52697 -0.50254 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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 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 -18.78015 -18.77904 -18.76856 -18.76577 -18.74357 -14.03943 -14.03871 -10.03309 -10.00591 -10.00151 -9.98702 -9.98610 -0.98934 -0.95526 -0.95052 -0.93707 -0.93479 -0.88525 -0.83936 -0.69957 -0.66129 -0.63122 -0.58093 -0.52697 -0.50254 -0.49702 -0.47588 -0.46799 -0.46359 -0.43763 -0.42365 -0.40982 -0.38681 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13239 0.85941 0.95028 0.90859 1.35116 1.02569 1.05361 0.54124 0.24713 0.34917 1.13238 0.85942 0.94969 0.90315 1.25820 1.20243 0.97342 0.46888 0.44624 0.22661 1.13251 0.85920 0.97420 0.84884 1.26883 1.02369 1.09181 0.44131 0.22163 0.39806 1.13239 0.85946 0.94757 0.91219 1.00906 1.31404 1.10422 0.24921 0.52692 0.40614 1.13240 0.85945 0.94850 0.91205 1.02105 1.31087 1.09543 0.25738 0.52214 0.38853 1.15910 0.83117 0.81990 0.65264 0.97014 0.94470 1.20412 0.09317 0.04004 0.44615 1.15914 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3.75034603e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8298 1.9696 0.9532 2.3402 -47.3246 -74.3068 -74.2179 -4.0494 4.3804 -3.3102 17.9585 -9.0237 -8.9348 -4.0494 4.3804 -3.3102 -0.2450 39.3829 16.2487 -12.2704 -35.4686 -6.5851 -1.9425 -0.1560 -19.0220 -7.2720 -875.8998 -717.1025 -335.3478 -1.9167 -39.7774 -32.5754 -68.1699 -22.0088 4.3319 -332.8453 -318.1564 -173.3952 -5.9627 -12.1825 -9.0002 0 -681.3428012 3.832E-9 4.274E-5 13.3517161,-6.7089226,-6.6427935,-3.0106502,3.2567192,-2.4610419 C01 [X(C5H10N2O5)] -0.3264858 0.7748983 0.3750346 @ 0.000025480 0.000053573 -0.000000104 0.000002064 -0.000005675 0.000098634 0.000001077 -0.000037633 0.000001676 -0.000045815 0.000046515 0.000005915 0.000043591 0.000040864 -0.000019851 0.000006923 -0.000069392 0.000104614 -0.000002360 0.000065946 0.000030208 0.000050362 0.000004106 0.000029641 -0.000024655 -0.000070045 -0.000151635 -0.000042592 0.000071781 -0.000031160 0.000033993 -0.000054619 -0.000085724 0.000001658 -0.000070653 0.000071744 0.000012957 0.000008062 -0.000019430 -0.000013159 0.000001454 0.000011181 -0.000031607 0.000021085 0.000017519 0.000018584 0.000028886 0.000038982 0.000005361 0.000023190 -0.000027712 -0.000012461 0.000003675 -0.000033901 -0.000019403 -0.000023900 -0.000008259 0.000006603 0.000027162 -0.000036309 0.000018868 -0.000032589 0.000011595 -0.000035468 -0.000031792 -0.000007625 168.06389999999993 AuxInfo=1/0/N:11,12,8,9,10,6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,12.1/rA:22OOO1OONNCCC3CCHHHHHHHHHH/rB:;;;;;;s1s6;s2s7s8;s3s6s7;s4s6;s5s7;s8;s9;s11;s11;s12;s12;s1;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000015824 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H10N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.06389999999993 0 1 AuxInfo=1/0/N:11,12,8,9,10,6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,12.1/rA:22OOO1OONNCCC3CCHHHHHHHHHH/rB:;;;;;;s1s6;s2s7s8;s3s6s7;s4s6;s5s7;s8;s9;s11;s11;s12;s12;s1;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2413.inp" -scrdir="/scratch/" chk=000015824-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 000015824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 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 (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| 0.000130 0.000042 0.051342 0.010566 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.265167e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 787.9978403005 140 328 140 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 22 22 22 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 0 168.06389999999993 AuxInfo=1/0/N:11,12,8,9,10,6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,12.1/rA:22OOO1OONNCCC3CCHHHHHHHHHH/rB:;;;;;;s1s6;s2s7s8;s3s6s7;s4s6;s5s7;s8;s9;s11;s11;s12;s12;s1;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644720 0.000000 4.418041 4.552960 0.000000 3.944456 4.673409 3.820784 0.000000 4.518127 3.992328 3.780205 6.502618 0.000000 2.363302 3.398044 2.383481 2.349406 4.241478 0.000000 3.357983 2.439291 2.386199 4.291061 2.354661 2.256094 0.000000 1.469801 2.530881 3.593077 3.073352 4.186488 1.446802 2.379126 0.000000 2.536191 1.463072 3.602329 4.238599 3.058559 2.371350 1.460273 1.569929 0.000000 3.324681 3.431770 1.254338 3.351224 3.306833 1.409445 1.411730 2.386135 2.392538 0.000000 3.106637 4.630731 2.957987 1.483163 5.566073 1.434014 3.630859 2.535642 3.755545 2.501088 0.000000 4.547970 3.223443 2.963850 5.643430 1.478724 3.626397 1.437343 3.753300 2.547673 2.501432 4.946044 0.000000 2.122175 2.544601 4.342196 2.798500 5.141903 2.123554 3.184302 1.108493 2.211364 3.187680 2.803573 4.560731 0.000000 2.579734 2.035435 4.332765 5.183140 2.756272 3.185430 2.129447 2.222709 1.100171 3.180224 4.554659 2.775415 2.912719 0.000000 3.944720 5.339571 2.505230 2.150886 5.674990 2.055350 3.909446 3.410734 4.396541 2.555415 1.106357 5.040687 3.823695 5.189467 0.000000 2.804552 5.166399 3.822506 2.135233 6.019267 2.084165 4.305025 2.766702 4.199246 3.299242 1.107393 5.627472 3.011867 4.813749 1.823715 0.000000 5.245637 4.087059 2.524528 5.764436 2.148454 3.916755 2.057518 4.401898 3.427191 2.566914 5.055297 1.106963 5.205761 3.802842 4.915121 5.838965 0.000000 5.134104 2.951601 3.854163 6.154678 2.130897 4.323119 2.086197 4.224063 2.792660 3.324297 5.670052 1.108663 4.849142 2.978105 5.864543 6.387934 1.823799 0.000000 0.991588 3.725525 5.332132 4.514982 5.060910 3.207512 4.008337 2.024300 2.898342 4.180852 3.903782 5.144740 2.285255 2.750283 4.829865 3.532861 5.954990 5.580095 0.000000 4.080023 0.993284 4.329204 4.171098 4.514429 3.299430 2.601616 2.741042 2.018360 3.322113 4.372448 3.473426 2.562030 2.871959 5.035087 5.055792 4.125658 3.208440 4.264035 0.000000 4.646087 5.643978 4.510630 0.991252 7.404258 3.211275 5.238654 3.959640 5.206022 4.204178 2.038194 6.572831 3.643938 6.119594 2.459692 2.394780 6.628227 7.117651 5.188290 5.125932 0.000000 5.485958 4.706967 4.481379 7.423527 0.991296 5.196007 3.216391 5.158282 3.947266 4.169968 6.504967 2.035534 6.084869 3.591781 6.547346 6.985012 2.461020 2.387712 5.988647 5.222647 8.325697 0.000000 C5H10N2O5 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 0 168.06389999999993 AuxInfo=1/0/N:11,12,8,9,10,6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,12.1/rA:22OOO1OONNCCC3CCHHHHHHHHHH/rB:;;;;;;s1s6;s2s7s8;s3s6s7;s4s6;s5s7;s8;s9;s11;s11;s12;s12;s1;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2589199 0.6998991 0.5808748 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= 4278 NPrTT= 22018 LenC2= 4059 LenP2D= 14215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.98D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -681.055100192103 -680.886450049654 0.168650142449 -681.261749322511 -0.375299272858 -681.298233582425 -0.036484259914 -681.335167030237 -0.036933447811 -681.342394072450 -0.007227042214 -681.342746883796 -0.000352811346 -681.342760499932 -0.000013616135 -681.342802750473 -0.000042250541 -681.342801314027 0.000001436446 -681.342803266296 -0.000001952269 -681.342803249028 0.000000017268 -681.342803295806 -0.000000046778 -681.342803296659 -0.000000000853 -681.342803296697 -0.000000000038 -681.342803296696 0.000000000001 -681.342803297 16 6.784772011683e+02 -3.176023785691e+03 1.028205940926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121539. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.33D-15 1.45D-09 XBig12= 1.14D+02 5.08D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.33D-15 1.45D-09 XBig12= 5.94D+01 1.74D+00. 66 vectors produced by pass 2 Test12= 6.33D-15 1.45D-09 XBig12= 2.06D-01 7.52D-02. 66 vectors produced by pass 3 Test12= 6.33D-15 1.45D-09 XBig12= 1.32D-04 1.52D-03. 46 vectors produced by pass 4 Test12= 6.33D-15 1.45D-09 XBig12= 1.98D-08 1.92D-05. 4 vectors produced by pass 5 Test12= 6.33D-15 1.45D-09 XBig12= 1.64D-12 1.37D-07. 1 vectors produced by pass 6 Test12= 6.33D-15 1.45D-09 XBig12= 2.50D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 315 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.835 -0.158 88.064 0.248 -1.119 67.923 142.846 1.247 160.705 -0.014 -0.325 111.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT703.300S 2017-04-21T21:42:48.000+02:00 -18.78015 -18.77904 -18.76857 -18.76578 -18.74357 -14.03943 -14.03872 -10.03308 -10.00591 -10.00151 -9.98702 -9.98610 -0.98934 -0.95526 -0.95052 -0.93707 -0.93479 -0.88525 -0.83936 -0.69957 -0.66129 -0.63122 -0.58093 -0.52697 -0.50254 -0.49702 -0.47588 -0.46799 -0.46359 -0.43763 -0.42365 -0.40982 -0.38681 -0.38268 -0.36850 -0.36219 -0.31787 -0.31241 -0.30336 -0.29707 -0.26663 -0.23758 -0.23317 -0.23120 -0.22957 -0.22427 -0.22359 -0.01622 0.01603 0.03387 0.04390 0.04514 0.08010 0.08860 0.10029 0.10596 0.11045 0.12330 0.12658 0.13391 0.14881 0.15299 0.15985 0.16924 0.18794 0.21951 0.23117 0.24540 0.24790 0.25450 0.28998 0.29260 0.30445 0.31771 0.33754 0.34520 0.36143 0.37705 0.39220 0.40700 0.40887 0.43926 0.44425 0.47653 0.51061 0.55511 0.58447 0.60374 0.60914 0.62192 0.63104 0.64085 0.66500 0.70808 0.72187 0.75284 0.77263 0.78972 0.80068 0.80344 0.83773 0.84199 0.85749 0.86738 0.87660 0.89562 0.92901 0.93514 0.94210 0.96655 0.98707 1.00331 1.00405 1.04983 1.06754 1.08401 1.09397 1.13634 1.14715 1.18378 1.25535 1.35550 1.48929 1.59423 1.61795 1.66654 1.70638 1.73997 22.34691 22.44192 22.49431 22.49796 22.57091 31.46887 31.49993 41.45748 41.45832 41.49043 41.50246 41.54696 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 O O O O O N N C C C C C H H H H H H H H H H -0.418644 -0.420439 -0.260119 -0.461221 -0.447802 -0.161188 -0.188804 -0.111263 -0.099919 0.296726 -0.303931 -0.305114 0.258415 0.290698 0.244217 0.231712 0.242010 0.218858 0.348443 0.345777 0.350579 0.351010 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O N N C C C C C -0.070201 -0.074662 -0.260119 -0.110643 -0.096792 -0.161188 -0.188804 0.147151 0.190779 0.296726 0.171998 0.155755 0.00000 -3.23619143e-01 7.79373869e-01 3.68057579e-01 1.02835341e+02 -1.58183933e-01 8.80644729e+01 2.47631708e-01 -1.11915937e+00 6.79228558e+01 -7.9153 -0.0006 0.0007 0.0008 2.1279 10.9685 46.1344 57.6100 64.6073 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.0413 57.6052 64.5797 85.6973 113.1437 135.3416 162.8738 182.6636 239.4976 248.4786 264.1912 295.6072 313.3813 345.6961 385.0510 435.9557 517.9610 552.5603 596.0187 638.7703 678.0588 728.1952 765.9146 909.6627 920.2156 935.3379 955.8382 981.1672 991.4018 1042.1147 1047.8431 1131.6350 1144.3084 1156.1300 1174.5674 1213.4863 1222.0029 1230.2376 1258.2962 1306.2451 1330.3346 1360.5847 1367.2689 1375.8840 1405.4126 1414.9983 1425.1469 1466.3939 1469.5190 1690.5102 2975.2118 2986.2615 3000.6171 3041.0087 3052.0154 3100.0103 3531.8201 3556.7219 3564.0395 3564.2635 4.8381 4.4434 2.8960 3.1450 6.8185 4.8815 1.5402 1.2898 3.2481 2.6626 1.1266 4.0338 3.9349 6.0119 1.2468 6.9493 7.3313 6.7258 3.5452 4.6793 5.0937 7.5733 4.3957 4.7792 6.1432 5.0347 3.6786 3.1293 3.3714 2.3147 2.3760 1.4307 1.4321 1.3451 1.4785 1.2660 1.2238 1.3607 1.5253 2.0599 2.0311 1.2902 1.2053 3.0703 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