Gaussian 09 GINC-KIMIK2024 CBGUSER 000035501 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 356.8117 0 1 AuxInfo=1/0/N:13,14,17,15,16,1,2,3,4,5,6,12,7,9,8,10,11/E:(1,2)(4,5)(6,7,8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,12.1,13.2,14.2,15.2,16.2,17.2/rA:17ClClClClClClN2N2N2N2N2N1C3C3CCC3/rB:;;;;;;;;;s10;s11;s7s9;s7s8;s1s2s3s13;s4s5s6s14;s8s9s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2047.inp" -scrdir="/scratch/" chk=000035501.chk nprocshared=4 mem=7GB #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 000035501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 35 35 14 14 14 14 14 14 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 3 2 2 2 2 2 2 0 0 0 0 0 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 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 13 14 15 15 15 16 16 16 13 14 14 17 13 17 11 17 12 15 16 1.8107 1.8085 1.81 1.8106 1.8085 1.8098 1.3429 1.3428 1.3428 1.3427 1.3427 1.3429 1.2514 1.3959 1.1414 1.4907 1.4909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 13 11 7 7 9 7 7 8 1 1 1 2 2 3 4 4 4 5 5 6 8 8 9 7 8 9 10 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 14 17 17 17 9 15 15 8 16 16 2 3 13 3 13 13 5 6 14 6 14 14 9 10 10 113.3674 113.3669 113.367 112.9467 126.6311 116.6855 116.6834 126.6319 116.6755 116.6926 105.5625 107.8649 110.8381 105.78 115.7407 110.6135 105.5651 107.8723 110.8253 105.7875 115.7381 110.6129 126.6357 116.6986 116.6657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 10 10 11 11 12 12 3 3 -1 -2 179.7869 estimate D2E/DX2|estimate D2E/DX2 180.1036 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 14 14 13 13 17 17 14 14 17 17 13 13 11 11 7 7 7 9 9 9 7 7 7 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 13 13 13 13 13 13 14 14 14 14 14 14 13 13 14 14 14 14 17 17 13 13 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 9 15 8 16 7 16 9 10 7 15 8 10 8 9 1 2 3 1 2 3 4 5 6 4 5 6 -0.0018 179.9844 -0.0079 179.9909 0.0135 -179.9853 -0.0107 179.9627 0.004 -179.9821 0.0028 -179.9706 90.0168 -90.0071 59.9914 -179.8626 -59.6037 -120.0211 0.125 120.3839 60.0045 -179.8578 -59.5912 -119.9966 0.1412 120.4077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 102 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 17 17 17 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= 8001 NPrTT= 38026 LenC2= 6322 LenP2D= 18890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.97D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00610 0.00895 0.01458 0.01592 0.01866 0.02442 0.02498 0.02885 0.05059 0.06324 0.10501 0.11114 0.11206 0.11455 0.11917 0.14939 0.22959 0.23555 0.24656 0.24899 0.24998 0.25000 0.25010 0.25073 0.25149 0.25216 0.25246 0.25329 0.25343 0.25419 0.25458 0.26221 0.26410 0.30319 0.33026 0.33534 0.44200 0.51636 0.52301 0.56107 0.56568 0.57108 0.58293 0.75866 1.18637 RFO step: Lambda=-1.77478623D-06. 1 2 3 0.00235536 0.00000944 0.00000000 0.00000364 0.00000118 0.00000118 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.52369 3.47980 3.51149 3.51313 3.47262 3.52884 2.57255 2.57890 2.56219 2.58473 2.56312 2.59767 2.41947 2.65381 2.21972 2.89917 2.89940 2.00726 1.99187 1.99781 2.06237 2.18534 2.02555 2.07219 2.19323 2.02245 2.06746 1.90455 1.90834 1.88095 1.90430 1.96329 1.90178 1.90509 1.90661 1.90336 1.90602 1.96583 1.87613 2.19085 2.00826 2.08407 3.34097 3.19352 -0.00536 -3.13121 0.00245 3.13383 0.00230 -3.12885 -0.00497 3.13801 0.00306 3.12853 0.00252 -3.14052 -3.13583 0.00706 1.11605 -3.06696 -0.95296 -2.01088 0.08930 2.20330 0.92498 3.04274 -1.14010 -2.22605 -0.10829 1.99205 0.00000 -0.00003 -0.00001 -0.00004 -0.00004 0.00003 -0.00002 -0.00007 -0.00005 -0.00007 -0.00003 0.00006 0.00032 0.00014 0.00013 -0.00004 -0.00008 -0.00004 0.00002 -0.00004 0.00014 0.00005 0.00000 -0.00004 0.00003 0.00006 -0.00010 -0.00003 -0.00001 0.00006 0.00002 0.00000 -0.00005 0.00002 -0.00002 0.00011 0.00003 -0.00009 -0.00005 -0.00003 0.00004 -0.00001 -0.00003 0.00017 0.00000 -0.00012 0.00012 -0.00013 -0.00013 0.00013 0.00002 0.00000 -0.00010 0.00003 0.00008 0.00011 -0.00010 -0.00012 0.00007 0.00008 0.00008 -0.00004 -0.00003 -0.00003 0.00012 0.00016 0.00011 -0.00012 -0.00008 -0.00013 -0.00016 0.00012 -0.00018 -0.00020 0.00010 -0.00017 0.00005 0.00000 0.00001 -0.00011 -0.00006 -0.00028 0.00003 0.00027 0.00025 -0.00002 -0.00003 0.00003 -0.00001 0.00006 0.00049 -0.00009 0.00006 0.00006 -0.00007 0.00008 -0.00006 -0.00001 0.00013 0.00009 0.00004 -0.00019 -0.00005 0.00010 0.00012 0.00001 -0.00006 -0.00021 0.00005 0.00009 -0.00021 0.00012 -0.00124 0.00188 0.00292 -0.00020 -0.00070 -0.00475 -0.00228 0.00187 0.00357 0.00219 -0.00181 0.00139 -0.00170 -0.00026 -0.00029 -0.00158 0.00133 0.00127 0.00116 -0.00157 -0.00164 -0.00175 0.00350 0.00350 0.00333 -0.00025 -0.00025 -0.00043 0.00018 -0.00010 0.00030 0.00020 -0.00009 0.00029 -0.00009 -0.00009 -0.00010 0.00005 0.00006 0.00051 0.00027 0.00006 -0.00029 -0.00006 -0.00022 -0.00010 0.00001 -0.00018 -0.00058 0.00019 -0.00008 -0.00012 0.00016 0.00005 -0.00024 -0.00007 -0.00020 0.00002 0.00011 0.00026 -0.00013 0.00015 -0.00012 0.00022 0.00007 -0.00009 -0.00024 -0.00011 0.00042 -0.00032 0.00229 -0.00155 -0.00494 -0.00396 0.00596 0.00160 -0.00159 0.00287 -0.00448 -0.00322 -0.00022 -0.00123 0.00533 0.00401 -0.00476 -0.00358 0.00127 0.00136 0.00157 0.00218 0.00227 0.00248 0.00024 0.00052 0.00039 -0.00379 -0.00351 -0.00364 0.00002 0.00002 0.00012 0.00000 0.00001 0.00011 -0.00004 -0.00009 -0.00009 -0.00007 0.00000 0.00023 0.00030 0.00033 -0.00004 -0.00008 -0.00024 -0.00006 0.00000 -0.00012 -0.00009 0.00010 -0.00002 -0.00005 0.00008 0.00013 -0.00031 -0.00007 -0.00007 0.00011 0.00014 0.00006 -0.00018 0.00025 0.00000 0.00024 0.00001 -0.00030 -0.00019 -0.00002 0.00022 -0.00020 0.00106 0.00033 -0.00203 -0.00417 0.00526 -0.00316 -0.00387 0.00474 -0.00092 -0.00103 -0.00203 0.00017 0.00363 0.00375 -0.00505 -0.00516 0.00261 0.00263 0.00273 0.00061 0.00063 0.00073 0.00374 0.00401 0.00371 -0.00404 -0.00376 -0.00406 3.52371 3.47982 3.51161 3.51313 3.47262 3.52895 2.57251 2.57880 2.56210 2.58467 2.56313 2.59790 2.41977 2.65414 2.21968 2.89909 2.89916 2.00720 1.99187 1.99768 2.06228 2.18544 2.02553 2.07214 2.19331 2.02258 2.06715 1.90448 1.90827 1.88106 1.90445 1.96336 1.90159 1.90534 1.90661 1.90359 1.90603 1.96553 1.87593 2.19084 2.00848 2.08387 3.34203 3.19385 -0.00738 -3.13538 0.00771 3.13067 -0.00157 -3.12410 -0.00589 3.13698 0.00103 3.12870 0.00615 -3.13677 -3.14089 0.00190 1.11866 -3.06433 -0.95023 -2.01027 0.08993 2.20403 0.92872 3.04676 -1.13639 -2.23009 -0.11205 1.98799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000086 0.008911 0.002356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.333855e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 13 14 15 15 15 16 16 16 13 14 14 17 13 17 11 17 12 15 16 1.8647 1.8414 1.8582 1.8591 1.8376 1.8674 1.3613 1.3647 1.3559 1.3678 1.3563 1.3746 1.2803 1.4043 1.1746 1.5342 1.5343 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 13 14 13 11 7 7 9 7 7 8 1 1 1 2 2 3 4 4 4 5 5 6 8 8 9 7 8 9 10 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 14 17 17 17 9 15 15 8 16 16 2 3 13 3 13 13 5 6 14 6 14 14 9 10 10 115.0076 114.1256 114.4659 118.1649 125.2107 116.0554 118.728 125.6626 115.878 118.4569 109.1229 109.34 107.7704 109.1085 112.4884 108.9638 109.1537 109.2405 109.0543 109.2071 112.6339 107.4941 125.5267 115.0651 119.4082 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 10 11 12 3 -1 191.4237 -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 14 14 13 13 17 17 14 14 17 17 13 13 11 11 7 7 7 9 9 9 7 7 7 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 13 13 13 13 13 13 14 14 14 14 14 13 13 14 14 14 14 17 17 13 13 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 9 15 8 16 7 16 9 10 7 15 8 10 8 9 1 2 3 1 2 3 4 5 6 4 5 -0.3069 -179.4052 0.1404 179.5554 0.1316 -179.2697 -0.285 179.7947 0.1753 179.2515 0.1444 -179.9384 -179.67 0.4043 63.9449 -175.7238 -54.6003 -115.215 5.1163 126.2397 52.9975 174.3363 -65.3231 -127.5432 -6.2044 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8117 AuxInfo=1/0/N:13,14,17,15,16,1,2,3,4,5,6,12,7,9,8,10,11/E:(1,2)(4,5)(6,7,8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,12.1,13.2,14.2,15.2,16.2,17.2/rA:17ClClClClClClN2N2N2N2N2N1C3C3CCC3/rB:;;;;;;;;;s10;s11;s7s9;s7s8;s1s2s3s13;s4s5s6s14;s8s9s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.882076 0.000000 2.926657 2.885658 0.000000 5.877991 6.935824 5.083810 0.000000 6.936131 7.815807 6.927890 2.882068 0.000000 5.084001 6.927794 5.854195 2.926603 2.885638 0.000000 3.125447 4.036421 3.116250 3.125164 4.036272 3.115898 0.000000 5.104820 5.218049 5.098476 3.718726 2.911245 3.718257 2.399580 0.000000 3.718824 2.910903 3.717890 5.104447 5.218264 5.098532 2.399579 2.399601 0.000000 5.920685 4.967158 5.919788 5.921058 4.968107 5.920089 4.077005 2.331483 2.331211 0.000000 6.709226 5.405594 6.185835 6.186242 5.408799 6.708778 4.708414 2.992218 2.991829 1.251387 0.000000 7.535871 6.006054 6.624445 6.624182 6.010930 7.535567 5.470349 3.856907 3.856443 2.392776 1.141394 0.000000 2.724155 2.799016 2.719911 4.342324 5.037480 4.333697 1.342923 2.681133 1.342692 3.522793 4.151624 4.933547 0.000000 4.342563 5.037385 4.333786 2.724039 2.799098 2.719876 1.342768 1.342839 2.681122 3.523065 4.152039 4.934063 2.244301 0.000000 1.810681 1.808508 1.809970 5.279039 6.402484 5.268428 2.413219 4.171814 2.412998 4.744100 5.297056 5.984870 1.490681 3.612982 0.000000 5.279332 6.402529 5.268592 1.810629 1.808487 1.809785 2.413108 2.413388 4.171974 4.744756 5.298097 5.986205 3.613098 1.490852 4.826301 0.000000 4.759910 4.250044 4.756836 4.759590 4.250235 4.756992 2.681059 1.342709 1.342876 1.395946 2.208338 3.204142 2.244193 2.244175 3.612899 3.613083 0.000000 0.3222074 0.2008813 0.1479001 -100.73924 -14.21536 -14.12993 -14.10263 -14.08694 -14.08543 -14.08542 -10.10112 -10.10111 -10.08482 -10.06498 -10.06496 -9.22352 -9.22342 -9.22337 -9.22324 -9.21903 -9.21902 -7.05027 -7.05017 -7.05014 -7.05002 -7.04608 -7.04607 -7.03509 -7.03499 -7.03492 -7.03480 -7.03456 -7.03446 -7.03440 -7.03427 -7.03034 -7.03034 -7.02995 -7.02995 -1.12710 -1.05116 -0.98956 -0.94068 -0.92268 -0.89553 -0.89193 -0.79315 -0.79291 -0.78868 -0.78791 -0.73850 -0.73198 -0.67089 -0.59955 -0.58148 -0.57275 -0.52617 -0.50834 -0.50522 -0.49547 -0.47943 -0.46895 -0.44716 -0.44412 -0.44165 -0.42807 -0.38825 -0.38078 -0.36917 -0.32998 -0.32847 -0.32772 -0.32500 -0.32171 -0.31741 -0.31425 -0.30264 -0.29886 -0.29581 -0.29478 -0.27955 -0.27912 -0.27879 -0.27399 -0.27325 -0.16200 -0.15836 -0.11603 -0.08461 -0.08398 -0.07612 -0.06396 -0.06097 -0.05235 -0.01981 0.02405 0.04612 0.10903 0.13158 0.13523 0.14849 0.16270 0.17819 0.20296 0.22905 0.24883 0.26103 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74388 1.22396 0.97499 1.01069 1.09705 0.90606 1.80347 1.79000 1.79355 0.22687 0.22836 0.22789 0.93709 0.76107 0.80858 0.93009 0.65918 0.70257 0.74388 1.22395 0.97512 1.01019 1.09956 0.89596 1.78620 1.79763 1.80319 0.22869 0.22742 0.22693 0.71307 0.86176 0.93312 0.59459 0.77218 0.91779 0.74388 1.22396 0.97498 1.01071 1.09680 0.90614 1.80351 1.79973 1.78382 0.22687 0.22724 0.22902 0.93755 0.88856 0.68096 0.93066 0.85575 0.50666 0.74388 1.22396 0.97498 1.01071 1.09677 0.90618 1.80346 1.79980 1.78378 0.22688 0.22723 0.22903 0.93692 0.88955 0.68036 0.93055 0.85730 0.50598 0.74388 1.22395 0.97512 1.01019 1.09956 0.89596 1.78623 1.79761 1.80318 0.22868 0.22742 0.22693 0.71350 0.86154 0.93292 0.59527 0.77200 0.91727 0.74388 1.22396 0.97499 1.01069 1.09708 0.90601 1.80351 1.78990 1.79363 0.22686 0.22836 0.22788 0.93763 0.75986 0.80956 0.93010 0.65698 0.70379 1.15975 0.83017 0.89992 0.71886 0.93086 1.15200 0.85912 -0.19499 0.25774 0.24696 1.15979 0.83014 0.90388 0.72113 1.10675 0.98323 0.84567 0.15541 -0.02326 0.24001 1.15979 0.83014 0.90390 0.72117 1.10701 0.98297 0.84563 0.15599 -0.02370 0.23999 1.15958 0.83049 0.87743 0.73485 1.14125 0.87634 0.94042 0.29789 -0.00357 0.16116 1.15941 0.83063 0.89243 0.44905 1.02237 1.02833 0.99797 0.29257 0.18087 0.12706 1.16049 0.82945 0.96302 0.80474 0.95466 0.84594 0.87588 0.22534 0.16683 0.16443 1.17435 0.81406 0.78616 0.21666 0.91179 0.88807 0.77597 -0.18365 0.08995 0.19489 1.17435 0.81406 0.78616 0.21680 0.91183 0.88798 0.77594 -0.18423 0.09095 0.19465 1.17458 0.81367 0.68695 1.20147 0.87105 0.82223 0.79624 0.20977 0.21082 0.16819 1.17458 0.81367 0.68694 1.20138 0.87116 0.82229 0.79614 0.20980 0.21077 0.16820 1.17430 0.81411 0.78562 0.31253 0.90562 0.88536 0.78786 0.25294 0.01257 0.20250 -0.0001 0.5156 0.0710 0.5204 -143.4425 -142.0472 -136.7395 0.0004 -0.0034 0.8253 -2.6994 -1.3041 4.0036 0.0004 -0.0034 0.8253 0.1732 190.4419 -16.5237 0.0534 70.8354 -6.0324 0.0247 47.8395 -20.9484 0.0163 -4930.4607 -3182.7466 -823.4761 0.5434 0.0058 0.5243 -28.8237 -0.1168 5.4692 -1351.0211 -961.4978 -682.8629 11.0747 -0.0738 0.1300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8117 AuxInfo=1/0/N:13,14,17,15,16,1,2,3,4,5,6,12,7,9,8,10,11/E:(1,2)(4,5)(6,7,8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,12.1,13.2,14.2,15.2,16.2,17.2/rA:17ClClClClClClN2N2N2N2N2N1C3C3CCC3/rB:;;;;;;;;;s10;s11;s7s9;s7s8;s1s2s3s13;s4s5s6s14;s8s9s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.019521 0.000000 3.037239 3.013976 0.000000 5.798402 6.893114 4.874645 0.000000 7.006049 7.889251 6.895897 3.012441 0.000000 5.065495 7.005353 5.849405 3.038300 3.020242 0.000000 3.168227 4.072593 3.095095 3.080363 4.071661 3.177514 0.000000 5.131087 5.281973 5.170094 3.851028 2.935257 3.721039 2.420378 0.000000 3.736092 2.938192 3.841630 5.160399 5.274700 5.116511 2.412918 2.438345 0.000000 5.970655 5.073796 6.108739 6.072362 4.984302 5.899951 4.117902 2.338908 2.399492 0.000000 6.178689 4.749425 6.356898 7.125807 6.253269 6.963245 4.877166 3.507756 2.684541 1.280330 0.000000 6.785067 4.979941 6.991131 8.233295 7.423916 8.069999 5.872634 4.674567 3.536630 2.442089 1.174624 0.000000 2.752605 2.811714 2.767572 4.337303 5.102728 4.384662 1.361336 2.733854 1.356347 3.596797 4.035242 4.881755 0.000000 4.382709 5.103558 4.351385 2.769944 2.810881 2.750226 1.364693 1.355851 2.723337 3.554214 4.588530 5.710089 2.299207 0.000000 1.864657 1.841432 1.858200 5.225838 6.492220 5.332013 2.457978 4.267533 2.488719 4.887308 5.037630 5.648660 1.534175 3.696113 0.000000 5.321666 6.493060 5.244988 1.859068 1.837631 1.867383 2.458496 2.484933 4.257089 4.823793 5.968125 7.121262 3.693910 1.534297 4.914407 0.000000 4.790761 4.307527 4.887494 4.886800 4.297727 4.769372 2.714138 1.367783 1.374629 1.404334 2.304076 3.427839 2.296439 2.285865 3.719351 3.707648 0.000000 0.3130796 0.1948774 0.1418697 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= 209 209 209 209 209 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 8001 NPrTT= 38026 LenC2= 6304 LenP2D= 18775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.03D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -3277.82710621003 -3277.78131207831 0.045794131715 -3278.02487665250 -0.243564574184 -3277.84068403453 0.184192617961 -3278.03514255336 -0.194458518823 -3278.07791710891 -0.042774555552 -3278.07935154176 -0.001434432855 -3278.07989868513 -0.000547143366 -3278.07992598452 -0.000027299386 -3278.08025070089 -0.000324716377 -3278.08025047577 0.000000225120 -3278.08024901835 0.000001457427 -3278.08025136156 -0.000002343211 -3278.08025159246 -0.000000230899 -3278.08025159519 -0.000000002732 -3278.08025159546 -0.000000000274 -3278.08025159550 -0.000000000036 -3278.08025159544 0.000000000059 -3278.08025160 18 3.269557593918e+03 -1.178846776133e+04 3.229518506730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339648. IVT= 163772 IEndB= 163772 NGot= 939524096 MDV= 654436069 LenX= 654436069 LenY= 654388104 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.36962397e-05 2.02834110e-01 2.79398239e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 17 17 7 7 7 7 7 7 6 6 6 6 6 -0.007323221 -0.018911555 -0.018982406 0.011713585 0.020942520 -0.004660774 -0.006940479 -0.008720423 0.025850274 0.007283084 -0.008642702 0.025825586 -0.011684795 0.020813593 -0.005297219 0.006901894 -0.019066816 -0.019022660 0.000077426 -0.008425209 0.002180715 -0.008363213 0.002238761 -0.002153863 0.008277219 0.002281671 -0.002263208 -0.000028791 0.013788940 -0.019873694 -0.000028478 -0.030854340 -0.040562285 0.000051728 0.055774723 0.061776023 0.014356171 -0.002803969 -0.000778830 -0.014476707 -0.002625182 -0.000409674 0.021328938 -0.009919718 0.002323168 -0.021245567 -0.009751585 0.002425471 0.000101206 0.003881290 -0.006376625 0.061776023 0.017860463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3278.12092054485 -3278.12141770033 -0.000497155474 -3278.12135437043 0.000063329897 -3278.12142783856 -0.000073468132 -3278.12142895071 -0.000001112143 -3278.12155273140 -0.000123780691 -3278.12155297268 -0.000000241283 -3278.12155215985 0.000000812828 -3278.12155309885 -0.000000938999 -3278.12155322732 -0.000000128472 -3278.12155323872 -0.000000011399 -3278.12155323932 -0.000000000598 -3278.12155323934 -0.000000000020 -3278.12155323935 -0.000000000008 -3278.12155324 14 3.268293815228e+03 -1.171409635480e+04 3.193510022240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339648. IVT= 163772 IEndB= 163772 NGot= 939524096 MDV= 654436069 LenX= 654436069 LenY= 654388104 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74389 1.22394 0.97510 1.01091 1.09870 0.91096 1.80317 1.79577 1.78727 0.22711 0.22786 0.22879 0.93076 0.83451 0.72358 0.94143 0.79354 0.61384 0.74388 1.22395 0.97517 1.01038 1.10107 0.90213 1.78993 1.79336 1.80311 0.22835 0.22799 0.22699 0.76028 0.80461 0.93147 0.68407 0.71663 0.92616 0.74388 1.22395 0.97508 1.01089 1.09910 0.90962 1.80363 1.79514 1.78747 0.22698 0.22790 0.22874 0.93752 0.82668 0.72674 0.94339 0.78047 0.61561 0.74388 1.22395 0.97507 1.01091 1.09878 0.90962 1.80368 1.79464 1.78794 0.22697 0.22799 0.22869 0.93830 0.81982 0.73275 0.94059 0.77751 0.62481 0.74388 1.22395 0.97520 1.01032 1.10201 0.90119 1.78548 1.79772 1.80316 0.22884 0.22743 0.22695 0.70212 0.86249 0.93252 0.59341 0.79878 0.92464 0.74388 1.22395 0.97509 1.01093 1.09829 0.91133 1.80348 1.79596 1.78677 0.22706 0.22789 0.22887 0.93495 0.83641 0.71686 0.94365 0.80438 0.60628 1.15978 0.83019 0.89640 0.73549 0.91665 1.15799 0.85108 -0.17779 0.26334 0.25996 1.15980 0.83019 0.89964 0.73957 1.11008 0.96026 0.84766 0.19419 -0.05737 0.26409 1.15977 0.83022 0.89454 0.73578 1.06151 1.00313 0.86271 0.14228 0.04136 0.28126 1.15978 0.83023 0.89482 0.76278 0.92681 0.91228 1.06208 0.07945 0.05399 0.30676 1.15950 0.83068 0.89593 0.49758 0.97529 1.02204 1.00350 0.13340 0.11961 0.29389 1.16065 0.82936 0.97663 0.86042 0.86857 0.86029 0.89085 0.16125 0.16156 0.21236 1.17444 0.81413 0.78374 0.26431 0.89720 0.87433 0.76446 -0.18950 0.12387 0.20357 1.17444 0.81413 0.78334 0.26468 0.89146 0.88044 0.76305 -0.10001 0.04912 0.20993 1.17477 0.81367 0.69378 1.16107 0.84950 0.79072 0.76401 0.17065 0.18954 0.17279 1.17477 0.81367 0.69366 1.16131 0.83438 0.80810 0.76199 0.17315 0.18707 0.17242 1.17438 0.81424 0.78751 0.29010 0.88782 0.85781 0.80212 0.27114 -0.00102 0.19224 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl Cl Cl N N N N N N C C C C C 0.128876 0.150487 0.137209 0.134115 0.159919 0.123969 0.106907 0.051894 -0.012558 0.011026 0.068581 0.018060 0.289459 0.269413 -0.780501 -0.780517 -0.076339 0.00000 2.03184511e-01 6.96575520e-01 8.01760055e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5164 1.7705 0.0020 1.8443 -145.8704 -139.4911 -133.4799 0.2305 -0.5581 0.2420 -6.2566 0.1227 6.1339 0.2305 -0.5581 0.2420 3.3671 216.2128 -13.4085 -1.1049 67.5822 -2.7784 2.4526 63.8312 -3.7669 0.4695 -4971.8366 -3494.4455 -798.2729 -311.4004 -66.4988 -363.9805 83.4503 -64.5466 78.8283 -1465.8413 -967.6899 -666.0750 34.5731 -20.2340 -102.4031 0 -3278.1215532 5.149E-9 1.479E-4 -4.6516342,0.0912302,4.560404,0.1713983,-0.4149283,0.1799329 C01 [X(C5Cl6N6)] 0.2031845 0.6965755 0.0008018 @ 0.000027608 0.000004558 0.000006628 -0.000021226 -0.000024120 0.000011332 -0.000030569 -0.000015218 -0.000007961 -0.000029674 0.000008482 -0.000058756 0.000049814 0.000015279 -0.000035333 0.000016739 -0.000003556 -0.000033833 -0.000021125 0.000000352 -0.000182212 0.000059490 -0.000055546 -0.000202819 0.000109108 -0.000028346 0.000181761 -0.000164248 -0.000092983 -0.000122804 0.000156219 0.000127230 -0.000061789 0.000086270 0.000103419 0.000093399 -0.000043165 -0.000020924 -0.000403539 -0.000001734 0.000029017 0.000779138 -0.000019641 0.000053002 0.000088400 0.000023613 0.000039224 -0.000084255 -0.000197478 -0.000139871 0.000032642 356.8117 AuxInfo=1/0/N:13,14,17,15,16,1,2,3,4,5,6,12,7,9,8,10,11/E:(1,2)(4,5)(6,7,8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,12.1,13.2,14.2,15.2,16.2,17.2/rA:17ClClClClClClN2N2N2N2N2N1C3C3CCC3/rB:;;;;;;;;;s10;s11;s7s9;s7s8;s1s2s3s13;s4s5s6s14;s8s9s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000035501 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5Cl6N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 356.8117 0 1 AuxInfo=1/0/N:13,14,17,15,16,1,2,3,4,5,6,12,7,9,8,10,11/E:(1,2)(4,5)(6,7,8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,12.1,13.2,14.2,15.2,16.2,17.2/rA:17ClClClClClClN2N2N2N2N2N1C3C3CCC3/rB:;;;;;;;;;s10;s11;s7s9;s7s8;s1s2s3s13;s4s5s6s14;s8s9s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2925.inp" -scrdir="/scratch/" chk=000035501-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 35 35 14 14 14 14 14 14 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 3 2 2 2 2 2 2 0 0 0 0 0 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| 0.000765 0.000156 0.155059 0.041772 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.865062e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1974.1709437287 218 480 218 87 87 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8117 AuxInfo=1/0/N:13,14,17,15,16,1,2,3,4,5,6,12,7,9,8,10,11/E:(1,2)(4,5)(6,7,8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,12.1,13.2,14.2,15.2,16.2,17.2/rA:17ClClClClClClN2N2N2N2N2N1C3C3CCC3/rB:;;;;;;;;;s10;s11;s7s9;s7s8;s1s2s3s13;s4s5s6s14;s8s9s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.019522 0.000000 3.037239 3.013976 0.000000 5.798401 6.893115 4.874645 0.000000 7.006049 7.889251 6.895897 3.012441 0.000000 5.065495 7.005354 5.849405 3.038300 3.020242 0.000000 3.168227 4.072593 3.095094 3.080363 4.071661 3.177514 0.000000 5.131087 5.281974 5.170095 3.851027 2.935257 3.721039 2.420378 0.000000 3.736092 2.938193 3.841630 5.160398 5.274700 5.116510 2.412918 2.438346 0.000000 5.970656 5.073797 6.108739 6.072362 4.984302 5.899952 4.117902 2.338909 2.399492 0.000000 6.178690 4.749426 6.356898 7.125807 6.253270 6.963246 4.877167 3.507758 2.684541 1.280331 0.000000 6.785068 4.979942 6.991131 8.233295 7.423916 8.069999 5.872634 4.674568 3.536630 2.442088 1.174623 0.000000 2.752605 2.811715 2.767572 4.337302 5.102728 4.384662 1.361335 2.733854 1.356347 3.596798 4.035243 4.881755 0.000000 4.382710 5.103558 4.351385 2.769944 2.810881 2.750225 1.364694 1.355850 2.723337 3.554215 4.588531 5.710089 2.299207 0.000000 1.864658 1.841432 1.858199 5.225837 6.492221 5.332013 2.457978 4.267534 2.488720 4.887309 5.037631 5.648661 1.534176 3.696113 0.000000 5.321666 6.493061 5.244988 1.859068 1.837631 1.867382 2.458496 2.484933 4.257089 4.823794 5.968126 7.121262 3.693910 1.534297 4.914408 0.000000 4.790762 4.307528 4.887494 4.886799 4.297726 4.769371 2.714137 1.367783 1.374629 1.404335 2.304077 3.427839 2.296439 2.285865 3.719351 3.707648 0.000000 C5Cl6N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8117 AuxInfo=1/0/N:13,14,17,15,16,1,2,3,4,5,6,12,7,9,8,10,11/E:(1,2)(4,5)(6,7,8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,12.1,13.2,14.2,15.2,16.2,17.2/rA:17ClClClClClClN2N2N2N2N2N1C3C3CCC3/rB:;;;;;;;;;s10;s11;s7s9;s7s8;s1s2s3s13;s4s5s6s14;s8s9s10;/rC:;;;;;;;;;;;;;;;;; 0.3130796 0.1948774 0.1418697 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= 8001 NPrTT= 38026 LenC2= 6304 LenP2D= 18775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.03D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -3277.85494701377 -3277.26782739622 0.587119617554 -3277.57779187589 -0.309964479671 -3277.47911566796 0.098676207930 -3278.05438467057 -0.575269002612 -3277.96615413572 0.088230534852 -3278.10133233365 -0.135178197930 -3278.12009172556 -0.018759391913 -3278.12110053255 -0.001008806986 -3278.12146282212 -0.000362289574 -3278.12149907215 -0.000036250027 -3278.12150511129 -0.000006039143 -3278.12157315392 -0.000068042633 -3278.12156956041 0.000003593514 -3278.12157354915 -0.000003988738 -3278.12157318070 0.000000368447 -3278.12157383122 -0.000000650519 -3278.12157384633 -0.000000015106 -3278.12157384676 -0.000000000433 -3278.12157384686 -0.000000000096 -3278.12157384683 0.000000000029 -3278.12157385 21 3.268293850273e+03 -1.171409638253e+04 3.193510014682e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290339992. IVT= 164116 IEndB= 164116 NGot= 939524096 MDV= 654435725 LenX= 654435725 LenY= 654387760 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= 23871 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290181597. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 4.51D+02 8.91D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 8.13D+02 7.36D+00. 51 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 8.40D+00 4.00D-01. 51 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 3.40D-02 3.41D-02. 51 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 2.79D-05 7.36D-04. 35 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 1.18D-08 1.15D-05. 3 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 3.04D-12 2.80D-07. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 2.47D-15 9.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.10D-14 Solved reduced A of dimension 295 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.284 -31.449 192.600 -0.136 0.084 113.101 397.893 -104.963 409.066 -1.069 0.768 228.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1041.599S Fri May 5 14:23:53 2017 -100.74303 -100.74225 -100.74200 -100.73961 -100.73960 -100.73936 -14.22223 -14.15061 -14.12379 -14.08062 -14.07781 -14.07347 -10.10649 -10.10366 -10.08534 -10.06177 -10.05994 -9.22171 -9.22074 -9.22052 -9.21828 -9.21808 -9.21788 -7.04875 -7.04766 -7.04751 -7.04537 -7.04497 -7.04486 -7.03329 -7.03282 -7.03245 -7.03222 -7.03204 -7.03172 -7.02986 -7.02981 -7.02961 -7.02940 -7.02932 -7.02908 -1.11356 -1.02577 -0.97588 -0.91768 -0.89966 -0.87062 -0.86731 -0.78418 -0.78271 -0.78116 -0.77992 -0.73266 -0.71203 -0.65927 -0.58562 -0.57415 -0.56639 -0.51693 -0.50128 -0.48996 -0.48300 -0.46282 -0.45525 -0.44255 -0.43759 -0.43498 -0.43269 -0.37706 -0.37540 -0.35671 -0.32853 -0.32214 -0.32132 -0.31823 -0.31737 -0.31149 -0.30629 -0.30162 -0.29655 -0.29588 -0.29312 -0.28404 -0.28204 -0.27951 -0.27146 -0.26523 -0.15820 -0.15424 -0.13909 -0.10760 -0.10508 -0.09879 -0.06684 -0.05678 -0.04624 -0.03268 0.02488 0.02736 0.08844 0.10235 0.12234 0.14077 0.15302 0.17741 0.19258 0.23160 0.24781 0.26109 0.27000 0.27736 0.28178 0.28624 0.28745 0.30226 0.31872 0.32682 0.33952 0.34230 0.35221 0.38131 0.38613 0.40580 0.41508 0.42015 0.42294 0.43327 0.46754 0.47708 0.48768 0.49472 0.51524 0.52292 0.52987 0.53570 0.55000 0.55207 0.57078 0.57557 0.59644 0.60264 0.62025 0.62664 0.63845 0.64790 0.65858 0.66169 0.67556 0.67743 0.69358 0.71408 0.71747 0.72026 0.73691 0.73845 0.75164 0.76149 0.76970 0.79194 0.79534 0.81981 0.86754 0.91754 0.92002 0.94592 0.96261 0.98078 1.00687 1.03506 1.08601 1.11705 1.15117 1.27318 1.30052 1.36343 1.41429 1.44011 5.83022 5.83486 5.83723 5.83820 5.85480 5.86135 5.86501 5.86751 5.87165 5.87231 5.87820 5.87929 5.87966 5.88308 5.88374 5.88716 5.89024 5.89490 8.54858 8.63343 8.65694 8.68643 8.71222 8.73684 22.33633 22.37381 22.37991 22.48421 22.50213 31.12214 31.41076 31.44120 31.45478 31.47613 31.49437 217.42180 217.51783 217.53483 217.56426 217.59609 217.62523 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl Cl Cl N N N N N N C C C C C 0.128889 0.150483 0.137216 0.134092 0.159906 0.123934 0.107028 0.051983 -0.012497 0.010998 0.068566 0.018064 0.289350 0.269265 -0.780526 -0.780449 -0.076302 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl Cl Cl N N N N N N C C C C C 0.128889 0.150483 0.137216 0.134092 0.159906 0.123934 0.107028 0.051983 -0.012497 0.010998 0.068566 0.018064 0.289350 0.269265 -0.780526 -0.780449 -0.076302 0.00000 -3.99008405e-01 6.04605358e-01 -4.33862147e-02 1.86283830e+02 -3.14488424e+01 1.92599622e+02 -1.35632074e-01 8.42248356e-02 1.13100855e+02 -5.9168 -0.0018 0.0018 0.0022 0.9057 4.5104 8.6775 12.8391 53.9726 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4304 11.7828 53.9679 74.7735 79.1968 84.8703 109.3471 150.0592 178.2951 192.0204 195.1571 213.7353 220.3671 227.0150 251.6653 277.7632 307.6537 310.1448 339.1741 377.8029 398.7033 457.2036 486.6005 498.7105 608.0407 643.6848 645.2859 659.7019 733.2078 737.0904 768.7719 777.2189 785.7841 840.7455 900.0019 944.5815 1002.1301 1150.3739 1198.8754 1291.1541 1300.2818 1416.2065 1431.5952 1460.9246 2075.3283 28.4205 30.0964 20.4519 21.1543 16.3712 19.9512 19.4555 29.0331 33.2452 17.3589 17.9014 18.0427 20.3542 23.8752 26.5679 25.4441 24.9697 21.6328 20.6896 31.0247 22.2614 14.2103 14.0024 14.1087 13.5074 13.6107 13.1548 13.2205 12.8505 12.4936 12.1908 12.6513 12.6979 12.6235 13.9647 13.1450 12.7956 13.0828 12.9787 12.3469 12.2764 12.6579 12.8273 12.8456 13.9959 0.0012 0.0025 0.0351 0.0697 0.0605 0.0847 0.1371 0.3852 0.6227 0.3771 0.4017 0.4856 0.5824 0.7249 0.9914 1.1566 1.3925 1.2260 1.4023 2.6091 2.0850 1.7501 1.9534 2.0674 2.9423 3.3226 3.2273 3.3900 4.0703 3.9993 4.2450 4.5027 4.6194 5.2573 6.6645 6.9102 7.5711 10.2007 10.9908 12.1273 12.2291 14.9578 15.4891 16.1533 35.5161 0.0130 0.0144 0.0826 0.1114 0.6236 0.0699 0.0894 0.8617 0.0261 0.3296 0.2042 0.0862 0.5494 0.1887 0.5495 0.0212 2.1159 1.7898 1.4945 0.2862 0.1996 1.6255 1.6945 2.7048 0.4012 60.1796 130.1473 103.0890 130.5825 168.2941 3.8325 38.6043 59.2066 2.6541 10.8239 17.0578 38.6460 3.4390 22.2037 7.6249 145.6438 433.6426 258.6674 575.1864 407.7378 17 17 17 17 17 17 7 7 7 7 7 7 6 6 6 6 6 0.26 -0.34 -0.18 -0.02 0.02 0.49 -0.22 0.31 -0.25 0.02 -0.01 0.09 0.00 -0.01 0.10 -0.04 0.01 0.09 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.01 -0.07 0.00 0.01 -0.23 0.00 0.01 -0.29 0.00 0.01 -0.36 0.00 0.01 0.04 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.01 -0.11 0.01 0.09 0.16 0.00 -0.01 0.07 0.00 -0.08 0.17 0.06 0.37 -0.32 0.02 0.04 0.45 -0.10 -0.43 -0.22 0.00 0.01 0.06 0.00 0.01 -0.09 0.00 0.00 -0.04 -0.01 0.00 -0.22 -0.01 0.00 -0.25 -0.01 0.00 -0.29 0.00 0.00 0.04 0.00 0.01 0.01 0.01 0.00 0.10 0.00 0.00 0.01 0.00 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