Gaussian 09 GINC-KIMIK2131 CBGUSER 000037585 EM64L-G09RevD.01 5-May-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 192.1298999999999 0 1 AuxInfo=1/0/N:13,10,8,9,11,14,15,12,5,7,6,3,4,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;;s2s5;s1s6;s5;s7;s8s9;s5;s11;s1;s3s12;s4s12;s8;s9;s10;s11;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20383.inp" -scrdir="/scratch/" chk=000037585.chk nprocshared=8 mem=31GB #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 000037585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 7 8 8 9 9 10 11 11 12 12 13 13 13 7 13 6 20 14 15 6 8 11 7 9 10 16 10 17 18 12 19 14 15 21 22 23 1.3623 1.4261 1.365 0.9702 1.1605 1.1606 1.3949 1.3948 1.4569 1.395 1.3949 1.3948 1.0875 1.395 1.0867 1.0861 1.3548 1.0896 1.4278 1.4274 1.0946 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 6 8 2 2 5 1 1 6 5 5 10 7 7 10 8 8 9 5 5 12 11 11 14 1 1 1 21 21 22 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 20 8 11 11 5 7 7 6 9 9 10 16 16 10 17 17 9 18 18 12 19 19 14 15 15 21 22 23 22 23 23 117.0256 111.0784 120.0123 121.1147 118.8731 120.6353 119.3691 119.9956 120.6466 119.3622 119.9912 119.9942 120.9823 119.0236 120.0034 120.4065 119.5901 120.0033 120.0079 119.9888 126.6374 113.7971 119.5645 119.0124 121.623 119.3549 110.4844 110.6563 108.2663 110.0762 108.6503 108.6436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 3 4 3 4 14 15 14 15 12 12 12 12 19 1 19 1 -1 -1 -2 -2 180.1191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.208 179.9749 180.0391 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 13 13 7 7 7 20 20 8 8 11 11 6 6 11 11 6 6 8 8 2 2 5 5 1 1 6 6 5 5 16 16 7 7 17 17 5 5 19 19 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 7 7 13 13 13 6 6 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 6 9 21 22 23 5 7 2 7 2 7 10 16 10 16 12 19 12 19 1 9 1 9 10 17 10 17 9 18 9 18 8 18 8 18 14 15 14 15 90.0025 -89.9915 61.8249 -60.3464 -179.3069 -1.9989 177.9888 179.9938 0.0062 -0.0124 179.9999 -0.0045 -179.9664 -179.9984 0.0397 -91.2394 88.3859 88.7545 -91.6203 0.0091 -179.997 179.9969 -0.0092 -179.9954 -0.0505 0.0106 179.9554 0.0059 -179.9878 179.9685 -0.0251 -0.0089 179.9847 -179.9542 0.0394 -179.7645 -0.9046 0.6297 179.4896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5219 LenP2D= 17993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.73D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00313 0.00490 0.00537 0.01772 0.01951 0.02096 0.02153 0.02157 0.02159 0.02176 0.02192 0.02311 0.02430 0.02830 0.03933 0.06151 0.06699 0.06837 0.07940 0.10129 0.10555 0.14292 0.14902 0.15824 0.15955 0.15998 0.16039 0.16079 0.16475 0.20793 0.21978 0.22516 0.23942 0.24685 0.24941 0.25119 0.26222 0.31522 0.32380 0.34223 0.34458 0.34834 0.34966 0.35176 0.35272 0.35998 0.38064 0.40420 0.41386 0.41448 0.43014 0.43623 0.46254 0.46699 0.47002 0.48979 0.50382 0.52993 0.54206 0.62794 1.16352 1.27440 RFO step: Lambda=-1.81234651D-08. 1 2 0.00081155 0.00000064 0.00000063 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.63559 2.79458 2.66069 1.86849 2.26160 2.26187 2.71989 2.70028 2.75373 2.69229 2.67492 2.65161 2.06352 2.66872 2.06764 2.06711 2.62660 2.07998 2.72312 2.71806 2.08869 2.07926 2.07972 2.11864 1.95460 2.07407 2.05946 2.14686 2.13045 2.04627 2.10614 2.20667 2.00599 2.06962 2.09883 2.09368 2.08964 2.11698 2.04596 2.12017 2.09995 2.09466 2.08858 2.26993 2.03094 1.98147 2.08491 2.18240 2.01580 1.93439 1.94097 1.81582 1.91539 1.92020 1.93533 3.13869 3.17104 3.13687 3.14995 0.57384 -2.61454 0.86239 -1.27335 2.92555 0.43182 -2.73727 -3.12996 0.04005 0.08943 -3.02374 -0.04285 -3.13555 3.01681 -0.07588 -2.83060 0.35847 0.39227 -2.70184 -0.03609 -3.12937 3.07842 -0.01487 -3.10683 0.04713 -0.00810 -3.13732 0.02078 -3.11933 3.11359 -0.02652 0.00526 -3.13781 3.13395 -0.00912 -3.08492 0.07045 0.01028 -3.11754 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00007 -0.00001 0.00001 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00005 0.00006 0.00000 0.00009 -0.00009 0.00004 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00005 -0.00012 0.00007 -0.00004 -0.00001 0.00004 -0.00003 0.00016 -0.00014 -0.00003 0.00001 0.00002 -0.00012 0.00003 -0.00007 0.00006 0.00002 0.00008 -0.00003 -0.00002 -0.00011 0.00022 0.00059 0.00054 0.00153 0.00153 0.00146 -0.00050 -0.00056 -0.00010 -0.00004 -0.00008 -0.00002 -0.00004 0.00006 -0.00005 0.00005 0.00018 0.00038 0.00019 0.00039 0.00011 0.00016 0.00005 0.00011 -0.00004 -0.00001 -0.00009 -0.00006 0.00006 0.00009 -0.00005 -0.00002 0.00001 -0.00002 -0.00003 -0.00006 0.00021 0.00018 0.00002 -0.00001 -0.00005 -0.00009 -0.00006 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00007 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00004 0.00006 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00002 -0.00004 0.00005 0.00000 0.00008 0.00010 -0.00006 -0.00004 -0.00007 -0.00005 0.00006 -0.00009 0.00012 -0.00021 -0.00020 0.00028 0.00030 0.00029 -0.00034 -0.00016 0.00007 -0.00012 0.00018 -0.00001 0.00006 0.00006 -0.00005 -0.00006 -0.00015 -0.00026 -0.00004 -0.00015 -0.00007 -0.00008 0.00010 0.00009 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00005 -0.00002 -0.00003 0.00000 -0.00017 0.00018 -0.00007 0.00029 -0.00005 -0.00005 -0.00013 -0.00002 0.00000 0.00001 0.00006 -0.00002 -0.00007 -0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00006 0.00000 -0.00002 -0.00004 0.00002 -0.00002 -0.00003 -0.00002 0.00011 0.00002 0.00009 -0.00012 0.00006 -0.00002 -0.00004 0.00005 -0.00004 -0.00001 0.00002 -0.00003 0.00001 0.00005 -0.00016 0.00010 -0.00004 -0.00002 0.00006 -0.00006 0.00017 -0.00011 -0.00005 -0.00002 0.00007 -0.00012 0.00010 0.00003 0.00000 -0.00002 0.00001 -0.00009 0.00003 -0.00020 0.00034 0.00039 0.00034 0.00182 0.00183 0.00175 -0.00084 -0.00072 -0.00004 -0.00016 0.00009 -0.00003 0.00002 0.00012 -0.00011 -0.00001 0.00003 0.00012 0.00016 0.00025 0.00003 0.00008 0.00015 0.00020 -0.00006 -0.00005 -0.00010 -0.00008 0.00007 0.00008 -0.00002 -0.00002 -0.00003 -0.00004 -0.00005 -0.00006 0.00003 0.00036 -0.00005 0.00028 2.63554 2.79453 2.66056 1.86847 2.26160 2.26187 2.71996 2.70026 2.75366 2.69227 2.67495 2.65160 2.06352 2.66867 2.06765 2.06710 2.62667 2.07998 2.72310 2.71802 2.08872 2.07924 2.07969 2.11862 1.95472 2.07410 2.05955 2.14674 2.13051 2.04625 2.10610 2.20671 2.00596 2.06961 2.09885 2.09366 2.08965 2.11704 2.04581 2.12027 2.09991 2.09464 2.08864 2.26987 2.03111 1.98136 2.08486 2.18237 2.01587 1.93427 1.94108 1.81585 1.91539 1.92018 1.93534 3.13860 3.17107 3.13667 3.15029 0.57422 -2.61420 0.86421 -1.27151 2.92730 0.43098 -2.73799 -3.13000 0.03989 0.08953 -3.02377 -0.04283 -3.13543 3.01671 -0.07589 -2.83058 0.35858 0.39243 -2.70160 -0.03605 -3.12929 3.07857 -0.01467 -3.10690 0.04709 -0.00820 -3.13741 0.02086 -3.11925 3.11357 -0.02654 0.00522 -3.13785 3.13390 -0.00917 -3.08489 0.07081 0.01023 -3.11726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.003605 0.000812 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.891290e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 7 8 8 9 9 10 11 11 12 12 13 13 13 7 13 6 20 14 15 6 8 11 7 9 10 16 10 17 18 12 19 14 15 21 22 23 1.3947 1.4788 1.408 0.9888 1.1968 1.1969 1.4393 1.4289 1.4572 1.4247 1.4155 1.4032 1.092 1.4122 1.0941 1.0939 1.3899 1.1007 1.441 1.4383 1.1053 1.1003 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 6 6 8 2 2 5 1 1 6 5 5 10 7 7 10 8 8 9 5 5 12 11 11 14 1 1 1 21 21 22 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 20 8 11 11 5 7 7 6 9 9 10 16 16 10 17 17 9 18 18 12 19 19 14 15 15 21 22 23 22 23 23 121.3891 111.9904 118.8357 117.9986 123.0057 122.0656 117.2425 120.6729 126.4326 114.935 118.5803 120.2542 119.9591 119.7277 121.2943 117.225 121.4768 120.3181 120.0152 119.6666 130.0576 116.3643 113.5298 119.4568 125.0421 115.4968 110.8321 111.2095 104.039 109.7438 110.0196 110.886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 3 4 3 14 15 14 12 12 12 19 1 19 -1 -1 -2 179.8337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.6873 179.7291 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 13 13 7 7 7 20 20 8 8 11 11 6 6 11 11 6 6 8 8 2 2 5 5 1 1 6 6 5 5 16 16 7 7 17 17 5 5 19 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 7 7 13 13 13 6 6 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 6 9 21 22 23 5 7 2 7 2 7 10 16 10 16 12 19 12 19 1 9 1 9 10 17 10 17 9 18 9 18 8 18 8 18 14 15 14 32.8784 -149.8021 49.4114 -72.9574 167.6217 24.7413 -156.834 -179.3337 2.2946 5.1242 -173.2474 -2.4553 -179.6536 172.8506 -4.3478 -162.1817 20.5387 22.4755 -154.8042 -2.0677 -179.2998 176.3802 -0.8519 -178.0085 2.7004 -0.4641 -179.7552 1.1907 -178.7245 178.3956 -1.5197 0.3012 -179.7832 179.5621 -0.5223 -176.7527 4.0367 0.5889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:13,10,8,9,11,14,15,12,5,7,6,3,4,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;;s2s5;s1s6;s5;s7;s8s9;s5;s11;s1;s3s12;s4s12;s8;s9;s10;s11;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.758912 0.000000 8.050788 5.521664 0.000000 5.940783 4.516361 4.464903 0.000000 3.664865 2.397794 4.888414 3.730495 0.000000 2.395699 1.364965 5.732980 4.244786 1.394924 0.000000 1.362303 2.382623 7.087583 5.055745 2.416101 1.395010 0.000000 4.152229 3.667227 5.682266 4.165913 1.394775 2.416100 2.789984 0.000000 2.380154 3.657290 7.656688 5.384942 2.789645 2.416026 1.394899 2.416080 0.000000 3.654820 4.154694 7.046413 4.989522 2.415789 2.789783 2.416150 1.394820 1.394983 0.000000 4.879338 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2.172585 1.093866 4.696964 5.257014 5.838811 6.667507 4.894903 2.491965 2.525029 0.000000 5.058510 2.520660 3.379200 4.610943 2.181625 2.667126 4.063899 3.459685 4.831718 4.598379 1.100679 2.089247 5.303289 2.549879 3.439689 3.819796 5.895259 5.561025 0.000000 3.838110 0.988765 5.039956 5.870084 2.600099 2.000661 3.238386 3.997825 4.418094 4.719998 2.504443 3.695919 3.632867 4.285871 4.817910 4.741791 5.348442 5.801224 2.006887 0.000000 2.138031 2.881059 8.413982 7.974450 4.454740 3.151207 2.763246 5.205410 3.884827 4.974436 5.340556 6.573148 1.105290 7.522204 7.239651 6.240813 4.168130 5.890298 5.284395 3.490120 0.000000 2.138907 2.373237 8.117638 8.393424 4.510431 3.087748 2.920801 5.474215 4.269481 5.373057 5.209187 6.562891 1.100297 7.337846 7.490160 6.520159 4.634763 6.369267 4.853844 3.149276 1.803880 0.000000 2.046396 3.889197 9.682382 9.321550 5.536307 4.129019 3.339535 6.164264 4.332952 5.664348 6.524863 7.856796 1.100542 8.804989 8.572354 7.252964 4.273200 6.486823 6.379266 4.708009 1.807129 1.812528 0.000000 1.1363896 0.3308035 0.2639018 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= 162 162 163 163 163 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5143 LenP2D= 17616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.06D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -682.722633151286 -682.761265391976 -0.038632240690 -682.791179851118 -0.029914459142 -682.578229093547 0.212950757571 -682.907221578262 -0.328992484716 -682.923841248467 -0.016619670205 -682.927338852807 -0.003497604340 -682.927679364457 -0.000340511650 -682.927728751578 -0.000049387121 -682.927734141501 -0.000005389923 -682.927674766531 0.000059374970 -682.927673180483 0.000001586048 -682.927675352922 -0.000002172438 -682.927675313068 0.000000039853 -682.927675374477 -0.000000061408 -682.927675380012 -0.000000005535 -682.927675380541 -0.000000000529 -682.927675380617 -0.000000000076 -682.927675380616 0.000000000001 -682.927675381 19 6.806741615342e+02 -3.348919594224e+03 1.107052429235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502827. IVT= 103588 IEndB= 103588 NGot= 4160749568 MDV= 4064575390 LenX= 4064575390 LenY= 4064547393 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.29354288e-01 6.25243364e-01 -2.44185066e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.021008858 -0.010135773 -0.028356658 -0.015514987 -0.027209137 -0.004330357 0.069838114 -0.010205754 -0.027548382 -0.013470584 -0.013308248 0.072863268 0.003246841 0.010519843 0.010821710 0.005675838 0.005427828 -0.001711502 -0.004062767 0.009079312 0.007840383 0.001237813 0.014393806 0.004662313 -0.003868589 0.007009071 0.003188133 -0.003009693 0.010960410 0.002299873 -0.006075800 0.000699807 -0.020564136 0.004253285 0.000519202 0.000083800 -0.002222372 -0.012133257 0.012161725 -0.055063615 0.007001092 0.028026793 0.013867954 0.009734453 -0.060524306 0.005449313 0.001962737 0.000046460 -0.006116296 -0.002713852 0.000035480 -0.001047112 0.005413887 0.001802403 0.009067301 -0.000238065 -0.006624114 0.017639118 -0.004051742 -0.003831884 -0.001843106 0.003863849 0.009181022 0.006529821 -0.004575267 0.004265503 -0.003501622 -0.002014202 -0.003787525 0.072863268 0.018669324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -682.956164077400 -682.956177023726 -0.000012946326 -682.956176950835 0.000000072891 -682.956177073314 -0.000000122479 -682.956177085014 -0.000000011700 -682.956177091954 -0.000000006939 -682.956177092645 -0.000000000692 -682.956177092692 -0.000000000047 -682.956177092700 -0.000000000007 -682.956177093 9 6.795792215479e+02 -3.296134559819e+03 1.081299609691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502827. IVT= 103588 IEndB= 103588 NGot= 4160749568 MDV= 4064575390 LenX= 4064575390 LenY= 4064547393 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831710 -18.806774 -14.043436 -14.040048 -10.006942 -10.005084 -9.993906 -9.981458 -9.978166 -9.974574 -9.961613 -9.956380 -9.935906 -9.935811 -9.932295 -1.012282 -0.978533 -0.868465 -0.857074 -0.816748 -0.786145 -0.725126 -0.708798 -0.660099 -0.641103 -0.591296 -0.568684 -0.564234 -0.521609 -0.496224 -0.464905 -0.454401 -0.443717 -0.425082 -0.417115 -0.400097 -0.390403 -0.383208 -0.374578 -0.354202 -0.342583 -0.333976 -0.331150 -0.325996 -0.325076 -0.321913 -0.313492 -0.312505 -0.291112 -0.272130 -0.234575 -0.213423 -0.142099 -0.062563 -0.053861 -0.046063 -0.024798 -0.014342 -0.004485 0.029240 0.052955 0.067926 0.073458 0.082274 0.091819 0.108580 0.123914 0.133240 0.144759 0.152373 0.167338 0.174240 0.176276 0.182718 0.204509 0.206487 0.217695 0.224306 0.227875 0.235104 0.258340 0.263368 0.265866 0.276909 0.292076 0.298288 0.301816 0.317319 0.323082 0.332517 0.342361 0.350178 0.358155 0.366591 0.369430 0.374102 0.376174 0.388484 0.405780 0.410382 0.413023 0.433659 0.434812 0.451453 0.452352 0.462608 0.494130 0.506043 0.519029 0.538690 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13231 0.85942 0.94201 0.90236 1.11243 1.01769 1.30339 0.33484 0.20140 0.47361 1.13229 0.85947 0.94564 0.90449 1.13808 1.05241 1.26832 0.33882 0.29553 0.49839 1.16048 0.82958 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0.86338 0.24680 0.17034 0.17321 0.51291 0.22864 0.50969 0.22531 0.51386 0.24295 0.51240 0.24468 0.47920 0.14921 0.51289 0.27111 0.51097 0.23448 0.51357 0.25118 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N C C C C C C C C C C C H H H H H H H H -0.279445 -0.433418 0.009471 0.002488 0.385291 -0.009776 0.210125 -0.340964 -0.323364 -0.243840 -0.352713 0.289773 -0.499274 -0.250311 -0.250993 0.258452 0.265000 0.243193 0.242919 0.371589 0.215994 0.254552 0.235253 0.00000 -2.02995197e+00 -8.88817778e-01 3.97801015e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1596 -2.2591 0.1011 5.6334 -109.3222 -80.0392 -93.7701 0.1166 -3.8340 -4.1636 -14.9450 14.3379 0.6071 0.1166 -3.8340 -4.1636 -146.7053 -63.7135 -21.1572 -45.8499 -23.0869 20.6754 -15.7719 -26.6473 -9.0381 -24.2093 -4402.2058 -1021.1154 -376.2158 -69.1400 75.8336 -259.2057 -204.2316 -18.6686 -227.7216 -799.2945 -787.9867 -265.9462 -140.1274 -52.5939 -102.6848 0 -682.9561771 7.094E-9 1.528E-5 -11.1112402,10.6599009,0.4513393,0.0866748,-2.8504492,-3.0955472 C01 [X(C11H8N2O2)] -2.029952 -0.8888178 0.0397801 @ 0.000010946 -0.000010027 0.000020924 -0.000002510 0.000029075 0.000017530 0.000007982 -0.000012372 0.000004800 0.000002296 0.000003737 0.000015402 0.000022105 0.000017473 0.000015368 -0.000010310 -0.000036936 -0.000018946 -0.000015055 -0.000031712 -0.000014301 0.000001627 -0.000003032 -0.000001685 0.000025721 0.000031076 0.000000244 -0.000016075 -0.000008956 -0.000007142 -0.000047904 -0.000014436 -0.000002328 0.000037004 0.000015952 0.000014876 -0.000004028 0.000032630 -0.000014256 -0.000011200 0.000013236 0.000001381 -0.000013177 -0.000005713 -0.000022055 -0.000000439 -0.000000192 -0.000003771 -0.000006899 -0.000012621 -0.000008756 0.000004257 0.000000382 -0.000006834 0.000015615 0.000002949 0.000003463 -0.000006468 -0.000003168 -0.000001200 -0.000000918 0.000001254 0.000002518 0.000001685 -0.000005861 0.000007721 0.000005743 -0.000002737 -0.000002954 192.1298999999999 AuxInfo=1/0/N:13,10,8,9,11,14,15,12,5,7,6,3,4,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;;s2s5;s1s6;s5;s7;s8s9;s5;s11;s1;s3s12;s4s12;s8;s9;s10;s11;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000037585 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H8N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:13,10,8,9,11,14,15,12,5,7,6,3,4,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;;s2s5;s1s6;s5;s7;s8s9;s5;s11;s1;s3s12;s4s12;s8;s9;s10;s11;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10588.inp" -scrdir="/scratch/" chk=000037585-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 000037585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000182 0.000039 0.011838 0.003004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.641964e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.2995168364 166 392 166 52 52 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:13,10,8,9,11,14,15,12,5,7,6,3,4,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;;s2s5;s1s6;s5;s7;s8s9;s5;s11;s1;s3s12;s4s12;s8;s9;s10;s11;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.900702 0.000000 8.394611 5.801828 0.000000 7.608128 6.227855 4.441806 0.000000 3.806278 2.491126 4.976432 4.003903 0.000000 2.516948 1.407976 5.916817 5.389345 1.439306 0.000000 1.394696 2.418393 7.295202 6.233578 2.488676 1.424697 0.000000 4.244299 3.774730 5.753705 3.588375 1.428927 2.469269 2.855819 0.000000 2.369271 3.710319 7.801794 5.943454 2.836167 2.441910 1.415507 2.442110 0.000000 3.687510 4.238226 7.139404 4.744452 2.455839 2.830991 2.464705 1.403172 1.412229 0.000000 4.994126 2.874531 3.533768 3.627915 1.457212 2.482798 3.796310 2.536492 4.287958 3.805890 0.000000 6.309847 4.211068 2.637790 2.634963 2.581155 3.806084 5.050059 3.163729 5.330846 4.560535 1.389938 0.000000 1.478828 2.815111 8.593112 8.303757 4.506592 3.089236 2.506117 5.246302 3.697181 4.920347 5.443971 6.771235 0.000000 7.406438 4.972785 1.196786 3.492121 3.851281 4.897472 6.239621 4.571746 6.665360 5.962940 2.445073 1.441012 7.710032 0.000000 6.908479 5.233276 3.507404 1.196928 3.155245 4.536199 5.557059 3.119615 5.500597 4.453710 2.509288 1.438335 7.518039 2.435101 0.000000 5.334831 4.671774 5.461580 2.709702 2.189208 3.462772 3.947547 1.091966 3.429142 2.163530 2.782931 2.910066 6.324659 4.290302 2.457166 0.000000 2.521537 4.565394 8.894330 6.874117 3.930056 3.419641 2.148932 3.441595 1.094149 2.192077 5.380852 6.415462 3.899708 7.757121 6.520052 4.343581 0.000000 4.541649 5.331802 7.847984 4.940340 3.448011 3.924793 3.449057 2.168185 2.172586 1.093866 4.696965 5.257014 5.838812 6.667507 4.894903 2.491966 2.525029 0.000000 5.058510 2.520661 3.379200 4.610944 2.181626 2.667126 4.063899 3.459684 4.831718 4.598380 1.100679 2.089247 5.303290 2.549879 3.439688 3.819796 5.895259 5.561026 0.000000 3.838110 0.988766 5.039956 5.870084 2.600099 2.000661 3.238387 3.997824 4.418094 4.719999 2.504443 3.695919 3.632867 4.285871 4.817910 4.741791 5.348442 5.801224 2.006887 0.000000 2.138031 2.881059 8.413982 7.974450 4.454739 3.151207 2.763245 5.205410 3.884826 4.974437 5.340556 6.573148 1.105290 7.522204 7.239651 6.240813 4.168130 5.890298 5.284396 3.490120 0.000000 2.138906 2.373236 8.117638 8.393423 4.510431 3.087748 2.920800 5.474215 4.269481 5.373058 5.209187 6.562890 1.100297 7.337845 7.490160 6.520159 4.634763 6.369266 4.853844 3.149276 1.803880 0.000000 2.046396 3.889197 9.682382 9.321550 5.536307 4.129019 3.339535 6.164264 4.332952 5.664348 6.524864 7.856796 1.100542 8.804990 8.572354 7.252965 4.273200 6.486824 6.379267 4.708009 1.807130 1.812528 0.000000 C11H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:13,10,8,9,11,14,15,12,5,7,6,3,4,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;;s2s5;s1s6;s5;s7;s8s9;s5;s11;s1;s3s12;s4s12;s8;s9;s10;s11;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1363895 0.3308035 0.2639018 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5143 LenP2D= 17616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.06D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -682.766970288154 -682.814082335753 -0.047112047600 -682.846681285115 -0.032598949362 -682.535119794044 0.311561491071 -682.933747006870 -0.398627212826 -682.954788262675 -0.021041255805 -682.956085582675 -0.001297320000 -682.956182867694 -0.000097285019 -682.956205516070 -0.000022648376 -682.956207671619 -0.000002155549 -682.956178445345 0.000029226274 -682.956176783091 0.000001662253 -682.956178809185 -0.000002026094 -682.956178787845 0.000000021339 -682.956178819900 -0.000000032054 -682.956178830759 -0.000000010860 -682.956178831382 -0.000000000623 -682.956178831413 -0.000000000031 -682.956178831421 -0.000000000008 -682.956178831 19 6.795791459132e+02 -3.296134271388e+03 1.081299429807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406245. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.23D-15 1.39D-09 XBig12= 1.06D+03 2.86D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.23D-15 1.39D-09 XBig12= 3.03D+02 3.08D+00. 69 vectors produced by pass 2 Test12= 8.23D-15 1.39D-09 XBig12= 2.64D+00 2.56D-01. 69 vectors produced by pass 3 Test12= 8.23D-15 1.39D-09 XBig12= 1.66D-03 4.17D-03. 57 vectors produced by pass 4 Test12= 8.23D-15 1.39D-09 XBig12= 4.64D-07 8.69D-05. 13 vectors produced by pass 5 Test12= 8.23D-15 1.39D-09 XBig12= 8.09D-11 8.04D-07. 2 vectors produced by pass 6 Test12= 8.23D-15 1.39D-09 XBig12= 9.22D-15 8.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 348 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.329 -12.103 156.746 4.106 2.035 64.870 547.725 -27.342 357.008 22.985 12.091 102.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1035.800S Sat May 6 22:05:29 2017 -18.83172 -18.80678 -14.04344 -14.04005 -10.00694 -10.00508 -9.99391 -9.98146 -9.97817 -9.97457 -9.96161 -9.95638 -9.93591 -9.93582 -9.93230 -1.01229 -0.97853 -0.86847 -0.85707 -0.81675 -0.78614 -0.72513 -0.70880 -0.66010 -0.64110 -0.59130 -0.56869 -0.56423 -0.52161 -0.49622 -0.46491 -0.45440 -0.44372 -0.42508 -0.41712 -0.40010 -0.39040 -0.38321 -0.37458 -0.35421 -0.34259 -0.33398 -0.33115 -0.32600 -0.32508 -0.32191 -0.31349 -0.31251 -0.29111 -0.27213 -0.23457 -0.21342 -0.14210 -0.06256 -0.05385 -0.04606 -0.02480 -0.01434 -0.00449 0.02924 0.05295 0.06793 0.07345 0.08227 0.09182 0.10858 0.12391 0.13324 0.14476 0.15237 0.16734 0.17423 0.17627 0.18272 0.20450 0.20649 0.21769 0.22428 0.22789 0.23509 0.25830 0.26336 0.26583 0.27689 0.29205 0.29830 0.30181 0.31732 0.32306 0.33251 0.34237 0.35018 0.35815 0.36651 0.36945 0.37407 0.37616 0.38849 0.40574 0.41039 0.41302 0.43363 0.43481 0.45145 0.45234 0.46260 0.49411 0.50602 0.51902 0.53868 0.55810 0.56344 0.58332 0.60445 0.60540 0.61844 0.63051 0.63420 0.65926 0.68805 0.70685 0.71933 0.74690 0.79674 0.80843 0.81571 0.84682 0.85143 0.89556 0.91011 0.92690 0.94084 0.96656 0.97058 1.00405 1.02427 1.03662 1.05723 1.06293 1.08075 1.10427 1.14627 1.14844 1.21188 1.25591 1.28128 1.33420 1.34620 1.41722 1.68052 1.74251 22.21776 22.41795 22.49978 22.52143 22.54353 22.58984 22.60402 22.62643 22.65527 22.69856 22.75123 31.45027 31.46937 41.47889 41.53905 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N C C C C C C C C C C C H H H H H H H H -0.279416 -0.433413 0.009469 0.002508 0.385022 -0.009686 0.210133 -0.340885 -0.323339 -0.243800 -0.352792 0.289854 -0.499228 -0.250313 -0.251053 0.258425 0.265020 0.243167 0.242958 0.371596 0.215987 0.254547 0.235239 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 O O N N C C C C C C C C C C C -0.279416 -0.061817 0.009469 0.002508 0.385022 -0.009686 0.210133 -0.082460 -0.058320 -0.000634 -0.109834 0.289854 0.206546 -0.250313 -0.251053 0.00000 -2.15305880e+00 -4.32384905e-01 2.98996221e-01 2.51329045e+02 -1.21031759e+01 1.56745596e+02 4.10615797e+00 2.03547524e+00 6.48700182e+01 -4.2065 -3.3162 -0.0003 -0.0001 0.0007 4.0786 29.0856 38.7489 62.2665 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0370 38.6876 62.2627 88.1708 125.1986 132.2562 163.8595 187.1478 217.9454 248.9889 258.5160 274.7754 316.0711 356.3230 372.7704 430.5297 437.9137 456.5297 521.2434 546.3567 570.5880 594.4106 598.1668 649.3673 713.6604 721.5157 767.9877 796.6709 809.9778 903.0836 908.3632 926.7689 973.5140 998.4359 1078.0238 1109.7302 1134.5500 1147.3040 1156.8672 1194.2142 1218.7506 1270.7352 1288.3313 1352.6051 1399.4734 1427.0560 1435.5724 1456.8555 1467.0003 1472.2456 1573.8899 1580.9287 1599.7341 2164.0059 2174.6193 2992.4316 3088.9728 3103.2396 3134.8535 3155.1707 3174.6877 3191.8722 3580.2548 6.2611 3.3962 4.9951 7.3278 3.7620 5.2158 2.3881 2.4921 6.1371 3.3952 3.2424 3.0516 2.8956 2.7441 4.7739 6.2820 9.1229 7.8270 3.5299 5.9010 6.9861 7.8636 6.0133 6.2301 4.3095 3.4027 4.2461 1.9674 5.9253 1.3819 4.4555 1.6237 1.3417 3.3557 2.2546 1.2379 1.6949 1.7489 2.1267 1.4096 2.7219 1.7258 2.9959 2.2953 3.4688 2.8514 1.2800 1.0753 1.2661 1.7727 6.6166 5.6034 6.7792 12.6213 12.6361 1.0322 1.0879 1.1001 1.1058 1.0875 1.0938 1.0970 1.0661 0.0031 0.0030 0.0114 0.0336 0.0347 0.0538 0.0378 0.0514 0.1718 0.1240 0.1277 0.1357 0.1704 0.2053 0.3908 0.6861 1.0308 0.9611 0.5651 1.0378 1.3401 1.6370 1.2677 1.5478 1.2932 1.0437 1.4755 0.7357 2.2904 0.6640 2.1660 0.8217 0.7492 1.9709 1.5438 0.8982 1.2854 1.3564 1.6770 1.1844 2.3821 1.6420 2.9297 2.4742 4.0027 3.4213 1.5542 1.3447 1.6053 2.2638 9.6569 8.2513 10.2218 34.8234 35.2070 5.4460 6.1160 6.2418 6.4025 6.3784 6.4952 6.5846 8.0514 1.6755 2.4634 5.7380 4.4825 2.6358 3.3427 2.6969 6.0563 4.3957 33.5142 19.2345 32.6142 27.0490 29.5467 8.5757 1.7711 5.7522 1.2759 2.0461 4.1126 5.9505 0.9115 1.7853 2.6923 15.4791 23.9800 17.7314 33.1299 23.2540 6.0868 31.5056 16.7716 0.4261 23.5705 22.7318 0.9117 98.6994 28.8041 70.1122 31.3210 187.3031 11.5650 222.5891 3.9450 30.8908 94.8180 13.3608 20.3349 76.1542 17.8504 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