Gaussian 09 GINC-KIMIK2032 CBGUSER 000140636 EM64L-G09RevD.01 13-Jul-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 148.1171 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,2,3,6,4,5,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,12.1/rA:30O1C3C3CCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28975.inp" -scrdir="/scratch/" chk=000140636.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 000140636 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 3 4 6 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 1.1684 1.2643 1.5055 1.3549 1.4371 1.4117 1.5343 1.5354 1.5353 1.5579 1.5596 1.5596 1.0949 1.0968 1.0951 1.0965 1.0965 1.096 1.0964 1.0965 1.096 1.0949 1.0966 1.0949 1.0963 1.0963 1.0958 1.0963 1.0963 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 4 2 5 2 2 2 7 7 8 3 3 3 10 10 11 1 1 4 4 4 13 13 14 4 4 4 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 6 5 6 7 8 9 8 9 9 10 11 12 11 12 12 2 3 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 149.7165 145.1608 152.7246 146.735 109.0849 109.5795 109.577 109.6398 109.6377 109.3088 111.4585 111.9417 111.9396 107.1832 107.185 106.8338 153.6228 152.0403 111.7462 110.5772 111.7451 106.8681 108.8014 106.8637 111.3508 111.4352 111.1202 107.5464 107.5953 107.598 111.4356 111.3538 111.1207 107.5514 107.588 107.5962 111.3366 110.8245 111.3374 107.1347 108.8916 107.1305 110.9053 110.9796 111.3496 107.7287 107.8626 107.8606 110.9845 110.9141 111.3499 107.7273 107.8613 107.8484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4 3 3 3 6 6 6 3 4 2 2 2 6 6 6 5 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 4 4 4 4 4 4 6 6 5 5 5 5 5 5 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 7 8 9 7 8 9 1 1 10 11 12 10 11 12 1 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 0.0069 -0.0044 -120.0403 120.0275 179.9089 59.873 -60.0592 179.9548 0.0029 -0.0084 -120.0459 120.03 -179.9107 60.0518 -59.8724 -0.0085 61.092 -179.9977 -61.0936 -178.9094 -59.999 58.9051 -58.9024 60.0079 178.912 59.6393 -60.4413 179.569 -60.057 179.8624 59.8727 179.7355 59.6548 -60.3349 60.4434 -59.6459 -179.579 -179.8631 60.0476 -59.8855 -59.6542 -179.7435 60.3234 60.8606 -179.9972 -60.8597 -176.333 -57.1908 61.9466 -61.9443 57.1979 176.3353 59.5566 -60.1513 179.6789 -62.9497 177.3424 57.1726 -177.5741 62.718 -57.4518 60.1503 -59.5649 -179.6754 -177.3435 62.9413 -57.1692 -62.7203 177.5645 57.4539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5647 LenP2D= 19364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.74D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00241 0.00298 0.00309 0.00313 0.00693 0.01132 0.01598 0.02130 0.02482 0.04467 0.05053 0.05084 0.05189 0.05251 0.05410 0.05425 0.05449 0.05466 0.05489 0.05537 0.05587 0.05589 0.05594 0.05630 0.05631 0.05838 0.05962 0.14336 0.15135 0.15275 0.15347 0.15392 0.15893 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16234 0.16717 0.19510 0.24986 0.25048 0.26836 0.26851 0.27796 0.28881 0.28935 0.29891 0.31484 0.33653 0.34047 0.34069 0.34073 0.34077 0.34082 0.34090 0.34093 0.34096 0.34123 0.34126 0.34142 0.34223 0.34238 0.34248 0.34256 0.34488 0.34699 0.35562 0.39121 0.46438 0.66376 1.14247 RFO step: Lambda=-3.56515359D-06. 1 2 3 0.00191943 0.00000282 0.00000000 0.00000231 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.36924 2.63919 2.84848 2.76950 2.84666 2.77542 2.92642 2.94668 2.94670 2.92653 2.94764 2.94762 2.08795 2.08914 2.08795 2.08812 2.08650 2.08955 2.08650 2.08812 2.08955 2.08786 2.08911 2.08786 2.08806 2.08633 2.08954 2.08633 2.08806 2.08954 2.62084 2.58564 2.62398 2.58644 1.95929 1.87642 1.87641 1.92257 1.92254 1.90498 1.96107 1.87591 1.87591 1.92253 1.92255 1.90417 2.64837 2.64270 1.94240 1.91952 1.94240 1.88445 1.88863 1.88446 1.94046 1.93778 1.91354 1.88944 1.88888 1.89239 1.93778 1.94046 1.91351 1.88945 1.89239 1.88889 1.94203 1.92014 1.94202 1.88458 1.88854 1.88457 1.94013 1.93724 1.91341 1.88969 1.88912 1.89293 1.93723 1.94012 1.91343 1.88968 1.89294 1.88912 0.00019 -0.00037 -2.11747 2.11670 3.14108 1.02397 -1.02504 -3.14158 0.00010 0.00029 -2.11752 2.11812 -3.14084 1.02453 -1.02300 -0.00028 1.05407 -3.14159 -1.05406 -3.13869 -1.05117 1.03637 -1.03632 1.05120 3.13874 1.12109 -0.98360 -3.07418 -1.01886 -3.12355 1.06905 -3.13177 1.04673 -1.04386 0.98378 -1.12093 3.07435 3.12370 1.01900 -1.06891 -1.04656 3.13193 1.04401 1.05370 3.14155 -1.05380 -3.13857 -1.05072 1.03712 -1.03723 1.05062 3.13846 1.12311 -0.98131 -3.07215 -1.01867 -3.12309 1.06926 -3.13105 1.04772 -1.04312 0.98113 -1.12326 3.07199 3.12292 1.01853 -1.06941 -1.04790 3.13089 1.04296 -0.00049 -0.00006 -0.00022 0.00032 0.00008 -0.00085 0.00002 0.00010 0.00010 -0.00005 -0.00003 -0.00003 0.00004 0.00012 0.00004 0.00003 0.00003 0.00000 0.00003 0.00003 0.00001 0.00007 0.00012 0.00007 0.00005 0.00007 0.00000 0.00007 0.00005 0.00000 0.00013 0.00030 -0.00043 0.00008 0.00006 -0.00003 -0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00034 0.00025 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00006 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00006 -0.00002 0.00001 0.00002 0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00006 0.00007 -0.00005 -0.00005 0.00000 -0.00002 0.00007 0.00006 -0.00005 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 0.00004 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00001 0.00001 -0.00013 0.00045 -0.00024 0.00042 0.00074 -0.00173 0.00025 -0.00005 -0.00005 0.00038 -0.00041 -0.00041 -0.00029 -0.00015 -0.00029 -0.00013 -0.00010 -0.00033 -0.00010 -0.00013 -0.00033 -0.00025 -0.00011 -0.00025 -0.00007 -0.00001 -0.00029 -0.00001 -0.00007 -0.00029 0.00018 0.00076 -0.00098 0.00049 0.00073 -0.00007 -0.00007 -0.00012 -0.00011 -0.00039 0.00000 -0.00009 -0.00009 0.00011 0.00011 -0.00006 -0.00091 0.00046 0.00047 -0.00004 0.00047 -0.00049 0.00003 -0.00049 -0.00018 0.00012 -0.00033 0.00016 0.00014 0.00012 0.00012 -0.00018 -0.00033 0.00016 0.00012 0.00013 0.00066 0.00038 0.00066 -0.00086 -0.00006 -0.00086 -0.00011 0.00032 0.00007 0.00016 -0.00015 -0.00030 0.00032 -0.00011 0.00007 0.00016 -0.00030 -0.00015 0.00000 0.00001 -0.00025 0.00027 0.00006 -0.00020 0.00032 0.00002 -0.00002 0.00002 -0.00007 0.00009 -0.00005 -0.00013 0.00003 0.00002 0.00034 0.00000 -0.00034 0.00065 0.00031 -0.00002 0.00002 -0.00031 -0.00065 0.00215 0.00199 0.00199 0.00138 0.00122 0.00121 0.00183 0.00167 0.00167 -0.00198 -0.00214 -0.00197 -0.00120 -0.00136 -0.00119 -0.00166 -0.00182 -0.00165 0.00041 0.00000 -0.00041 0.00038 -0.00003 -0.00044 0.00044 0.00004 -0.00037 0.00200 0.00166 0.00179 0.00198 0.00164 0.00177 0.00182 0.00148 0.00161 -0.00168 -0.00202 -0.00181 -0.00166 -0.00200 -0.00179 -0.00149 -0.00184 -0.00162 -0.00028 0.00004 -0.00069 0.00095 0.00028 -0.00183 -0.00032 0.00057 0.00056 -0.00095 0.00006 0.00006 0.00025 0.00046 0.00025 0.00015 0.00010 0.00019 0.00010 0.00015 0.00019 0.00031 0.00048 0.00031 0.00018 0.00017 0.00020 0.00017 0.00018 0.00020 0.00014 0.00088 -0.00145 0.00062 0.00043 -0.00027 -0.00027 -0.00008 -0.00008 0.00026 -0.00084 -0.00005 -0.00004 0.00010 0.00010 0.00077 -0.00133 0.00114 -0.00007 -0.00026 -0.00008 0.00016 0.00012 0.00015 0.00024 0.00001 -0.00023 -0.00010 0.00007 0.00002 0.00000 0.00024 -0.00023 -0.00011 0.00002 0.00007 -0.00012 -0.00050 -0.00011 0.00026 0.00023 0.00026 0.00049 0.00020 -0.00022 -0.00026 0.00001 -0.00023 0.00020 0.00049 -0.00021 -0.00026 -0.00024 0.00001 -0.00003 0.00005 0.00007 0.00004 0.00013 0.00015 0.00012 0.00000 -0.00004 0.00000 0.00043 -0.00042 -0.00012 0.00031 -0.00055 0.00007 0.00004 0.00002 -0.00001 -0.00007 -0.00009 -0.00012 0.00015 0.00013 0.00010 -0.00153 -0.00156 -0.00144 -0.00183 -0.00186 -0.00174 -0.00185 -0.00188 -0.00176 0.00152 0.00149 0.00140 0.00183 0.00180 0.00171 0.00184 0.00182 0.00173 0.00004 -0.00003 -0.00010 -0.00050 -0.00057 -0.00064 0.00059 0.00052 0.00045 -0.00438 -0.00451 -0.00421 -0.00338 -0.00351 -0.00321 -0.00406 -0.00419 -0.00388 0.00455 0.00441 0.00424 0.00355 0.00341 0.00324 0.00422 0.00409 0.00391 -0.00041 0.00049 -0.00092 0.00137 0.00102 -0.00357 -0.00007 0.00052 0.00051 -0.00057 -0.00036 -0.00035 -0.00005 0.00031 -0.00005 0.00002 0.00000 -0.00014 0.00000 0.00002 -0.00014 0.00006 0.00036 0.00006 0.00011 0.00016 -0.00008 0.00016 0.00011 -0.00008 0.00032 0.00165 -0.00243 0.00111 0.00115 -0.00033 -0.00034 -0.00020 -0.00019 -0.00012 -0.00084 -0.00014 -0.00013 0.00021 0.00020 0.00071 -0.00223 0.00160 0.00039 -0.00030 0.00039 -0.00033 0.00014 -0.00033 0.00005 0.00012 -0.00057 0.00006 0.00021 0.00014 0.00012 0.00005 -0.00056 0.00006 0.00014 0.00020 0.00054 -0.00012 0.00054 -0.00059 0.00017 -0.00060 0.00038 0.00052 -0.00015 -0.00011 -0.00014 -0.00054 0.00052 0.00038 -0.00015 -0.00010 -0.00054 -0.00015 -0.00003 0.00006 -0.00018 0.00031 0.00019 -0.00005 0.00044 0.00002 -0.00006 0.00002 0.00037 -0.00033 -0.00016 0.00018 -0.00051 0.00009 0.00037 0.00002 -0.00034 0.00058 0.00022 -0.00014 0.00017 -0.00018 -0.00054 0.00063 0.00044 0.00055 -0.00046 -0.00065 -0.00053 -0.00002 -0.00021 -0.00009 -0.00046 -0.00064 -0.00057 0.00063 0.00044 0.00052 0.00019 0.00000 0.00007 0.00045 -0.00002 -0.00050 -0.00012 -0.00060 -0.00108 0.00103 0.00055 0.00007 -0.00238 -0.00286 -0.00242 -0.00140 -0.00187 -0.00144 -0.00224 -0.00271 -0.00228 0.00287 0.00239 0.00243 0.00189 0.00141 0.00145 0.00273 0.00225 0.00229 2.36883 2.63968 2.84755 2.77087 2.84769 2.77186 2.92635 2.94720 2.94721 2.92596 2.94729 2.94727 2.08791 2.08944 2.08791 2.08814 2.08650 2.08942 2.08650 2.08813 2.08942 2.08792 2.08947 2.08792 2.08817 2.08649 2.08946 2.08649 2.08817 2.08946 2.62115 2.58728 2.62155 2.58755 1.96044 1.87609 1.87607 1.92237 1.92236 1.90486 1.96023 1.87578 1.87578 1.92274 1.92276 1.90488 2.64614 2.64430 1.94279 1.91922 1.94279 1.88412 1.88877 1.88413 1.94051 1.93790 1.91297 1.88950 1.88909 1.89253 1.93790 1.94052 1.91295 1.88950 1.89253 1.88909 1.94257 1.92001 1.94256 1.88398 1.88871 1.88398 1.94051 1.93776 1.91326 1.88959 1.88898 1.89240 1.93775 1.94050 1.91328 1.88958 1.89240 1.88898 0.00016 -0.00031 -2.11766 2.11701 3.14127 1.02392 -1.02460 -3.14156 0.00004 0.00031 -2.11716 2.11779 -3.14100 1.02472 -1.02352 -0.00019 1.05445 -3.14157 -1.05440 -3.13811 -1.05095 1.03622 -1.03614 1.05102 3.13819 1.12171 -0.98316 -3.07363 -1.01932 -3.12419 1.06852 -3.13179 1.04652 -1.04395 0.98332 -1.12157 3.07378 3.12433 1.01944 -1.06839 -1.04637 3.13192 1.04409 1.05415 3.14152 -1.05430 -3.13869 -1.05132 1.03604 -1.03620 1.05117 3.13853 1.12073 -0.98417 -3.07457 -1.02007 -3.12496 1.06782 -3.13328 1.04501 -1.04539 0.98400 -1.12087 3.07442 3.12481 1.01994 -1.06796 -1.04517 3.13314 1.04525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000854 0.000107 0.007142 0.001920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.097558e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 3 4 6 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 1.2538 1.3966 1.5073 1.4656 1.5064 1.4687 1.5486 1.5593 1.5593 1.5487 1.5598 1.5598 1.1049 1.1055 1.1049 1.105 1.1041 1.1057 1.1041 1.105 1.1057 1.1048 1.1055 1.1048 1.105 1.104 1.1057 1.104 1.105 1.1057 -DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 4 2 5 2 2 2 7 7 8 3 3 3 10 10 11 1 1 4 4 4 13 13 14 4 4 4 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 6 5 6 7 8 9 8 9 9 10 11 12 11 12 12 2 3 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 150.1629 148.1461 150.3431 148.1921 112.2591 107.5112 107.5105 110.1551 110.1537 109.1475 112.3608 107.482 107.4817 110.1528 110.1542 109.1009 151.7405 151.4153 111.2912 109.9805 111.2914 107.971 108.2106 107.9715 111.1802 111.0264 109.6376 108.2568 108.2249 108.4259 111.0268 111.1804 109.6362 108.2574 108.4258 108.2253 111.2699 110.0157 111.2697 107.9783 108.2055 107.9781 111.161 110.9955 109.6305 108.2715 108.2389 108.457 110.9951 111.1608 109.6316 108.2708 108.4574 108.2387 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 4 3 3 3 6 6 6 3 4 2 2 2 6 6 6 5 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 4 4 4 4 4 4 6 6 5 5 5 5 5 5 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 7 8 9 7 8 9 1 1 10 11 12 10 11 12 1 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 0.0109 -0.0212 -121.3223 121.2779 179.9704 58.6693 -58.7306 -179.999 0.0057 0.0164 -121.3252 121.3596 -179.957 58.7014 -58.6138 -0.0159 60.394 -179.9999 -60.3929 -179.8337 -60.2276 59.3794 -59.3766 60.2295 179.8365 64.2334 -56.356 -176.1377 -58.3766 -178.966 61.2523 -179.4373 59.9732 -59.8085 56.3663 -64.2243 176.1472 178.975 58.3845 -61.2441 -59.9634 179.4461 59.8176 60.3725 179.9974 -60.3783 -179.8267 -60.2019 59.4224 -59.4287 60.1961 179.8204 64.3493 -56.2248 -176.0212 -58.3655 -178.9397 61.264 -179.3958 60.0301 -59.7663 56.2147 -64.3581 176.0121 178.9302 58.3574 -61.2724 -60.0404 179.3868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:7,8,9,10,11,12,2,3,6,4,5,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,12.1/rA:30O1C3C3CCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.457156 0.000000 2.504422 1.264301 0.000000 3.653331 1.505542 2.674423 0.000000 3.653339 2.625579 1.437125 3.843052 0.000000 1.168407 1.354935 1.411747 2.729662 2.729686 0.000000 4.909759 2.476116 3.203683 1.534263 3.890560 3.830916 0.000000 4.045470 2.484624 3.620244 1.535386 4.824153 3.373147 2.508963 0.000000 4.047177 2.484527 3.620097 1.535314 4.823994 3.373986 2.508872 2.504701 0.000000 4.961280 3.249575 2.476018 3.958675 1.557945 3.886853 3.386325 5.005313 5.005087 0.000000 4.109481 3.626324 2.484511 4.879278 1.559624 3.437443 4.980168 6.045470 5.502060 2.509040 0.000000 4.107747 3.626200 2.484444 4.879129 1.559582 3.436489 4.979985 5.502058 6.045217 2.509036 2.504701 0.000000 5.138066 2.752314 3.207633 2.190345 3.651037 4.028174 1.094924 3.478219 2.763619 2.983318 4.476616 4.949555 0.000000 5.793753 3.437752 4.278803 2.177077 4.980180 4.779711 1.096752 2.755652 2.755639 4.364423 6.040510 6.040308 1.760292 0.000000 5.137123 2.752374 3.207692 2.190441 3.651074 4.027672 1.095069 2.763770 3.478254 2.983425 4.949775 4.476386 1.780701 1.760359 0.000000 4.278026 2.745919 3.616744 2.187629 4.638938 3.565659 2.767984 1.096533 3.473717 4.766477 6.028114 5.046999 3.785699 3.115379 2.570594 0.000000 3.589984 2.753552 3.885991 2.188647 5.222112 3.227566 3.477153 1.096485 2.760232 5.683214 6.340667 5.812603 4.341963 3.767571 3.780415 1.769073 0.000000 5.071385 3.447644 4.606698 2.184349 5.752984 4.417598 2.762811 1.096017 2.760814 5.734677 6.962155 6.484521 3.771568 2.555373 3.108153 1.769248 1.769239 0.000000 3.591971 2.753443 3.885839 2.188552 5.221948 3.228466 3.477037 2.760193 1.096436 5.682984 5.812560 6.340445 3.780235 3.767508 4.341967 3.773783 2.561801 3.114034 0.000000 4.280972 2.745891 3.616636 2.187580 4.638794 3.567184 2.767837 3.473728 1.096504 4.766169 5.047055 6.027901 2.570435 3.115297 3.785698 4.337602 3.773847 3.774836 1.769066 0.000000 5.072726 3.447583 4.606617 2.184302 5.752918 4.418234 2.762823 2.760715 1.096031 5.734584 6.484626 6.961960 3.108139 2.555459 3.771699 3.774800 3.113930 2.563401 1.769098 1.769246 0.000000 5.198461 3.277008 2.767884 3.732969 2.206181 4.092001 3.001329 4.524829 4.993388 1.094883 3.483582 2.770034 2.901261 3.897767 2.290362 4.114296 5.306860 5.182854 5.720484 4.965045 5.606030 0.000000 5.827704 4.313633 3.420499 5.051817 2.201034 4.821494 4.387781 6.070393 6.070158 1.096630 2.723388 2.723458 3.910009 5.300324 3.910101 5.761685 6.753032 6.783015 6.752789 5.761356 6.782917 1.763194 0.000000 5.199395 3.277050 2.767880 3.733049 2.206175 4.092526 3.001487 4.993673 4.524639 1.094861 2.770046 3.483554 2.290461 3.897938 2.901602 4.965432 5.720738 5.606205 5.306629 4.113985 5.182831 1.781501 1.763129 0.000000 4.350910 3.645981 2.762547 4.709023 2.203328 3.638410 4.758457 6.049005 5.068209 2.773287 1.096344 3.479089 4.080621 5.747786 4.939887 6.205818 6.376047 6.875775 5.431533 4.430657 6.009816 3.798494 3.091835 2.583450 0.000000 3.671311 3.888403 2.768108 5.282890 2.204270 3.303946 5.660310 6.344743 5.814037 3.482383 1.096348 2.766518 5.258695 6.732403 5.678068 6.358316 6.456757 7.329376 5.923671 5.408820 6.864139 4.356607 3.733353 3.793563 1.770869 0.000000 5.132266 4.603831 3.430376 5.796146 2.208542 4.473703 5.698474 6.947044 6.482341 2.731430 1.095823 2.727593 5.130898 6.736052 5.546306 6.835413 7.311821 7.840173 6.861461 5.993096 7.421767 3.737668 2.485842 3.087503 1.771954 1.771934 0.000000 3.669377 3.888306 2.768076 5.282758 2.204256 3.302972 5.660139 5.813990 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-0.23131 -0.45377 -0.22392 0.06126 -0.25085 0.36356 0.33164 0.06522 0.25471 -0.93405 -0.53774 -0.95909 0.24754 -0.43268 0.04115 0.88174 -0.01391 -1.07288 0.03967 0.10477 -0.60506 -0.26840 -0.62037 0.99670 -0.77605 -1.31880 -0.61075 -0.45459 -0.06998 -0.66129 0.06953 0.01805 -0.95775 -0.02131 -0.36112 0.32746 -0.04936 -0.05883 -0.04062 -0.01485 0.04837 -0.11667 0.06840 -0.07055 -0.03698 0.02729 0.08782 -0.05704 0.00169 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13235 0.85932 0.96970 0.81250 1.31840 1.08555 1.04083 0.39718 0.17832 0.35450 1.17428 0.81341 0.75834 0.38570 0.95475 0.96579 0.74201 -0.09969 -0.03015 0.18345 1.17426 0.81349 0.75913 0.38355 0.96684 0.97014 0.72618 -0.07614 0.02766 0.19314 1.17432 0.81392 0.72825 0.50396 0.85448 0.86842 0.87354 0.04814 -0.01590 -0.03643 1.17431 0.81391 0.72710 0.51340 0.86787 0.86747 0.86747 0.03949 -0.01643 -0.01922 1.17414 0.81394 0.76754 0.16372 1.00702 0.90699 0.75353 0.24472 0.10768 0.14492 1.17423 0.81422 0.72553 0.70428 0.92868 0.86980 0.92416 0.19832 0.14175 0.23118 1.17423 0.81425 0.72659 0.69964 0.90560 0.93237 0.88240 0.20545 0.22823 0.15865 1.17423 0.81425 0.72660 0.69960 0.90561 0.93242 0.88237 0.20549 0.22834 0.15854 1.17425 0.81421 0.72574 0.70394 0.92839 0.85999 0.92293 0.20248 0.14284 0.23006 1.17426 0.81425 0.72707 0.70208 0.89897 0.93271 0.87640 0.20015 0.22777 0.16151 1.17426 0.81425 0.72707 0.70209 0.89894 0.93268 0.87647 0.20017 0.22770 0.16158 0.51656 0.27516 0.51471 0.26810 0.51651 0.27526 0.51457 0.26831 0.51319 0.25025 0.51394 0.26378 0.51321 0.25024 0.51458 0.26827 0.51393 0.26377 0.51677 0.27503 0.51484 0.26887 0.51678 0.27502 0.51480 0.26800 0.51329 0.25001 0.51396 0.26449 0.51331 0.24994 0.51482 0.26796 0.51392 0.26460 0.1563 4.2944 -0.0002 4.2972 -66.8410 -88.0703 -72.7761 -0.1789 0.0005 0.0005 9.0548 -12.1745 3.1197 -0.1789 0.0005 0.0005 1.1220 12.6139 -0.0050 0.2487 -4.8224 -0.0009 -0.1373 -7.6891 -0.0162 -0.0010 -1896.9470 -949.9849 -419.8602 1.3478 0.0028 -3.0699 0.0034 0.0044 -0.0007 -453.6504 -410.6072 -203.1320 0.0183 -0.0009 0.3651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:7,8,9,10,11,12,2,3,6,4,5,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,12.1/rA:30O1C3C3CCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.637543 0.000000 2.638712 1.396598 0.000000 3.855503 1.507349 2.806208 0.000000 3.854674 2.806449 1.506390 4.013199 0.000000 1.253750 1.465557 1.468691 2.858807 2.861221 0.000000 5.153417 2.537455 3.386879 1.548597 4.108387 4.002103 0.000000 4.193823 2.473462 3.732538 1.559315 4.988651 3.462757 2.548270 0.000000 4.194380 2.473460 3.732351 1.559325 4.988326 3.463053 2.548257 2.541264 0.000000 5.154817 3.391187 2.538219 4.112347 1.548651 4.005994 3.612302 5.169341 5.169143 0.000000 4.191832 3.731937 2.472649 4.988261 1.559825 3.464744 5.165809 6.144806 5.594239 2.548696 0.000000 4.191058 3.732065 2.472636 4.988625 1.559815 3.464297 5.166228 5.595104 6.144794 2.548710 2.541341 0.000000 5.382241 2.818013 3.378907 2.204889 3.856549 4.195106 1.104897 3.521667 2.802278 3.201042 4.670746 5.135065 0.000000 6.020542 3.487267 4.464402 2.188680 5.209827 4.941802 1.105523 2.789509 2.789504 4.621179 6.240798 6.241302 1.787938 0.000000 5.381938 2.818008 3.379033 2.204892 3.856810 4.194931 1.104896 2.802324 3.521662 3.201218 5.135016 4.671474 1.790145 1.787944 0.000000 4.464593 2.767402 3.741566 2.213033 4.808574 3.684867 2.795534 1.104984 3.516790 4.922906 6.145970 5.160409 3.819304 3.134824 2.595183 0.000000 3.657838 2.700066 3.935640 2.210440 5.332702 3.244739 3.516686 1.104130 2.792572 5.795146 6.373638 5.835070 4.381331 3.808529 3.815957 1.790116 0.000000 5.207076 3.438601 4.735302 2.193864 5.939380 4.507308 2.795622 1.105744 2.770697 5.937290 7.081109 6.610189 3.810193 2.580649 3.157732 1.791064 1.792642 0.000000 3.658594 2.700150 3.935574 2.210454 5.332514 3.245173 3.516682 2.792500 1.104130 5.795067 5.834420 6.373692 3.815960 3.808488 4.381340 3.815806 2.588931 3.128607 0.000000 4.465359 2.767325 3.741159 2.213044 4.807927 3.685228 2.795582 3.516790 1.104983 4.922528 5.159112 6.145539 2.595198 3.134925 3.819329 4.386332 3.815821 3.787906 1.790123 0.000000 5.207579 3.438594 4.735129 2.193854 5.939055 4.507560 2.795514 2.770753 1.105743 5.937031 6.609247 7.081210 3.157553 2.580538 3.810117 3.787904 3.128827 2.539779 1.792640 1.791067 0.000000 5.384094 3.383999 2.818841 3.861466 2.204631 4.198751 3.202087 4.675278 5.138682 1.104848 3.521931 2.802715 3.074517 4.138920 2.499746 4.254881 5.408601 5.381737 5.821262 5.094484 5.788542 0.000000 6.020896 4.468313 3.487772 5.213920 2.189168 4.945428 4.622096 6.244512 6.244254 1.105508 2.790148 2.790121 4.139027 5.574664 4.139251 5.929909 6.872954 6.999819 6.872822 5.929425 6.999496 1.787970 0.000000 5.384542 3.383966 2.818882 3.861226 2.204628 4.199044 3.201723 5.138540 4.674897 1.104848 2.802639 3.521936 2.499268 4.138495 3.074274 5.094457 5.821092 5.788392 5.408403 4.254423 5.381186 1.790008 1.787967 0.000000 4.465069 3.742050 2.767393 4.808746 2.213218 3.687960 4.919652 6.146402 5.160171 2.795581 1.104953 3.516866 4.250417 5.926298 5.091247 6.313816 6.419629 6.987056 5.463786 4.540555 6.137911 3.819270 3.134836 2.595185 0.000000 3.653013 3.931891 2.697833 5.329496 2.210430 3.244333 5.789394 6.371127 5.831572 3.516740 1.104040 2.792368 5.402091 6.867198 5.815523 6.416684 6.410371 7.367824 5.864040 5.459700 6.906833 4.381102 3.809120 3.815791 1.790184 0.000000 5.203941 4.735249 3.437633 5.939918 2.194217 4.508937 5.935109 7.081689 6.610111 2.796046 1.105739 2.770068 5.378828 6.997361 5.786167 6.987237 7.370633 8.004706 6.910152 6.138072 7.590879 3.810440 2.581400 3.158411 1.791192 1.792915 0.000000 3.651999 3.931895 2.697730 5.329718 2.210415 3.243730 5.789669 5.832330 6.370942 3.516744 2.792444 1.104039 5.815438 6.867553 5.402680 5.460940 5.864601 6.907633 6.410249 6.416047 7.367772 3.815806 3.809138 4.381092 3.815720 2.588644 3.128223 0.000000 4.463955 3.742357 2.767449 4.809466 2.213206 3.687357 4.920430 5.161424 6.146834 2.795531 3.516866 1.104954 5.091629 5.927232 4.251441 4.542205 5.464780 6.139323 6.420084 6.313849 6.987662 2.595201 3.134683 3.819258 4.386432 3.815703 3.787088 1.790176 0.000000 5.203260 4.735373 3.437627 5.940275 2.194223 4.508566 5.935558 6.611008 7.081607 2.796152 2.770004 1.105740 5.786209 6.997903 5.379652 6.139440 6.910819 7.591879 7.370607 6.986700 8.004731 3.158635 2.581474 3.810497 3.787085 3.127991 2.538203 1.792919 1.791191 0.000000 1.2186745 0.6230896 0.5058641 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 5886 NPrTT= 29226 LenC2= 5616 LenP2D= 19143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.26D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.021272062438 -504.153169735689 -0.131897673251 -504.315780609586 -0.162610873897 -503.805644357647 0.510136251938 -504.330309612931 -0.524665255284 -504.381612730984 -0.051303118053 -504.382312428291 -0.000699697307 -504.382388534498 -0.000076106207 -504.382392785135 -0.000004250637 -504.382420028041 -0.000027242906 -504.382420124307 -0.000000096266 -504.382420160844 -0.000000036536 -504.382420205957 -0.000000045113 -504.382420211188 -0.000000005231 -504.382420211515 -0.000000000327 -504.382420211531 -0.000000000016 -504.382420211541 -0.000000000011 -504.382420212 17 5.030504563137e+02 -2.637867830991e+03 8.977647238879e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.14759515e-02 1.68954459e+00 -6.68464054e-05 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 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002293997 -0.156032840 0.000060573 -0.198725212 0.064156920 0.000004429 0.152837487 0.008708217 -0.000010747 0.007082708 0.011157691 0.000018264 0.044117233 0.040806943 0.000015902 0.019065897 0.042957041 -0.000048436 -0.006079664 0.006288833 0.000085135 0.000456960 -0.005373223 0.006149874 0.000404529 -0.005344543 -0.006168920 0.002817570 -0.002187601 0.000005510 -0.008594629 -0.006797762 -0.001032017 -0.008488130 -0.006729961 0.001014346 0.004179157 0.001216975 -0.004348527 -0.006409674 0.002642830 -0.000000701 0.004131737 0.001182012 0.004274712 0.002945404 0.001562632 0.005175878 -0.000691175 -0.005796608 -0.000127581 -0.004804270 0.003934124 -0.001743442 -0.000688097 -0.005832263 0.000111497 0.002954057 0.001572679 -0.005186949 -0.004795335 0.003936327 0.001747540 -0.004219010 0.001808625 0.004480941 0.006188663 0.001193371 0.000004993 -0.004231119 0.001817550 -0.004491436 -0.002810253 0.001563408 -0.005521242 0.000617849 -0.006005981 -0.000207611 0.003661008 0.004055284 0.003000013 0.000623925 -0.006037661 0.000193518 -0.002846966 0.001562858 0.005549271 0.003593348 0.004014120 -0.003004789 0.198725212 0.033091965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -504.429264564729 -504.429291774821 -0.000027210092 -504.429286260948 0.000005513873 -504.429293256052 -0.000006995104 -504.429293587872 -0.000000331819 -504.429293593386 -0.000000005514 -504.429293597374 -0.000000003989 -504.429293597620 -0.000000000246 -504.429293597624 -0.000000000004 -504.429293598 9 5.017264463973e+02 -2.599142131480e+03 8.792582239017e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 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 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 -18.731030 -9.981167 -9.942586 -9.942214 -9.940189 -9.940069 -9.894453 -9.894439 -9.893755 -9.893742 -9.893722 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139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.73103 -9.98117 -9.94259 -9.94221 -9.94019 -9.94007 -9.89445 -9.89444 -9.89375 -9.89374 -9.89372 -9.89371 -0.92380 -0.82626 -0.75335 -0.74216 -0.62985 -0.62535 -0.62527 -0.62476 -0.56224 -0.54846 -0.44687 -0.44672 -0.41881 -0.40846 -0.40081 -0.39534 -0.38585 -0.37085 -0.36902 -0.35780 -0.35046 -0.34436 -0.33898 -0.33596 -0.32982 -0.32606 -0.31241 -0.31077 -0.30235 -0.30142 -0.29947 -0.28005 -0.23066 -0.17344 -0.04818 0.00134 0.05411 0.08176 0.08527 0.10073 0.10438 0.10605 0.11932 0.12343 0.12516 0.13016 0.13567 0.13809 0.14771 0.15116 0.15840 0.15941 0.16210 0.16660 0.16975 0.18384 0.18527 0.19008 0.19243 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13255 0.85917 0.97857 0.85129 1.30133 1.02231 1.04552 0.42915 0.20655 0.38608 1.17456 0.81363 0.76297 0.50472 0.91053 0.92065 0.69403 -0.10891 0.00975 0.21912 1.17456 0.81363 0.76298 0.50545 0.91005 0.92197 0.69215 -0.11316 0.01674 0.21884 1.17438 0.81392 0.72730 0.53534 0.84280 0.86368 0.86555 0.05798 -0.03197 -0.01767 1.17438 0.81392 0.72732 0.53551 0.84212 0.86446 0.86544 0.05957 -0.03391 -0.01702 1.17447 0.81401 0.77067 0.32290 0.93685 0.86671 0.71824 0.21985 0.07466 0.16565 1.17426 0.81426 0.72470 0.71224 0.92427 0.85829 0.92177 0.20129 0.13962 0.22868 1.17427 0.81427 0.72600 0.70809 0.89766 0.92830 0.87255 0.20169 0.22421 0.15599 1.17427 0.81427 0.72600 0.70809 0.89769 0.92834 0.87248 0.20173 0.22430 0.15587 1.17426 0.81426 0.72471 0.71212 0.92453 0.85801 0.92180 0.20223 0.13868 0.22857 1.17427 0.81427 0.72603 0.70814 0.89795 0.92804 0.87232 0.20179 0.22404 0.15583 1.17427 0.81427 0.72603 0.70814 0.89793 0.92799 0.87241 0.20176 0.22393 0.15596 0.51148 0.28021 0.51029 0.27417 0.51148 0.28020 0.51071 0.27265 0.50954 0.25181 0.51019 0.27278 0.50954 0.25182 0.51071 0.27265 0.51019 0.27278 0.51150 0.28019 0.51029 0.27410 0.51150 0.28019 0.51072 0.27270 0.50956 0.25159 0.51019 0.27281 0.50956 0.25157 0.51072 0.27270 0.51019 0.27281 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.212520 0.098945 0.096796 0.168677 0.168218 -0.064002 -0.699359 -0.703050 -0.703040 -0.699164 -0.702685 -0.702691 0.208305 0.215540 0.208314 0.216641 0.238646 0.217026 0.238632 0.216642 0.217033 0.208311 0.215609 0.208306 0.216574 0.238850 0.217007 0.238868 0.216573 0.216997 0.00000 1.69814284e-02 1.91667163e+00 5.78454149e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0432 4.8717 0.0015 4.8719 -66.1728 -89.2921 -73.4491 -0.1466 0.0001 -0.0053 10.1319 -12.9875 2.8555 -0.1466 0.0001 -0.0053 -2.1647 20.2865 -0.0062 -0.7315 -3.4208 -0.0044 -0.8383 -6.5585 0.0056 0.0003 -1995.2870 -1023.7703 -428.3098 4.8974 -0.0133 3.9510 -0.1286 -0.0170 -0.0690 -480.0241 -431.1600 -214.4120 -0.0111 -0.0064 1.8858 0 -504.4292936 8.029E-9 2.067E-4 7.5328223,-9.6558513,2.123029,-0.1089663,0.0000758,-0.0039176 C01 [X(C11H18O1)] 0.0169814 1.9166716 0.0005785 @ -0.000244162 0.000493415 0.000002139 -0.000559026 0.000367452 0.000001788 -0.000530388 -0.001077701 0.000011084 0.000286137 0.000124727 -0.000001466 0.000319885 0.000280506 -0.000004688 0.001069179 0.000048135 -0.000009692 0.000052382 -0.000083223 -0.000000426 -0.000004666 -0.000049166 0.000089443 -0.000004498 -0.000049991 -0.000088308 -0.000163826 -0.000191661 -0.000000484 -0.000151499 0.000047083 0.000064560 -0.000151943 0.000048152 -0.000063741 0.000008884 0.000026246 -0.000030791 -0.000106864 0.000051783 0.000000136 0.000008808 0.000026229 0.000030669 0.000015292 -0.000006524 0.000034986 -0.000008368 -0.000032208 0.000013048 0.000003643 0.000017351 -0.000034126 -0.000008061 -0.000032520 -0.000012999 0.000015152 -0.000006634 -0.000035023 0.000003474 0.000017349 0.000033969 -0.000018507 0.000043314 0.000054669 0.000106391 0.000044573 -0.000000025 -0.000018460 0.000043541 -0.000054915 -0.000005711 -0.000014994 -0.000067624 0.000048462 -0.000062847 -0.000037588 -0.000002490 0.000002498 0.000022628 0.000048865 -0.000062741 0.000037495 -0.000005788 -0.000014693 0.000067761 -0.000002296 0.000002549 -0.000022478 148.1171 AuxInfo=1/0/N:7,8,9,10,11,12,2,3,6,4,5,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,12.1/rA:30O1C3C3CCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000140636 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,2,3,6,4,5,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,12.1/rA:30O1C3C3CCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31120.inp" -scrdir="/scratch/" chk=000140636-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 000140636 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001078 0.000206 0.006381 0.002416 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.670288e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 713.7281860503 156 360 156 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:7,8,9,10,11,12,2,3,6,4,5,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,12.1/rA:30O1C3C3CCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.637543 0.000000 2.638712 1.396598 0.000000 3.855503 1.507349 2.806208 0.000000 3.854673 2.806448 1.506389 4.013199 0.000000 1.253750 1.465558 1.468692 2.858806 2.861221 0.000000 5.153417 2.537455 3.386879 1.548597 4.108387 4.002103 0.000000 4.193822 2.473463 3.732539 1.559316 4.988651 3.462757 2.548271 0.000000 4.194379 2.473460 3.732350 1.559326 4.988326 3.463052 2.548258 2.541264 0.000000 5.154816 3.391186 2.538218 4.112346 1.548651 4.005994 3.612301 5.169341 5.169142 0.000000 4.191832 3.731936 2.472649 4.988260 1.559825 3.464744 5.165809 6.144806 5.594239 2.548696 0.000000 4.191058 3.732064 2.472636 4.988625 1.559814 3.464298 5.166228 5.595104 6.144794 2.548709 2.541341 0.000000 5.382241 2.818012 3.378906 2.204889 3.856548 4.195106 1.104897 3.521667 2.802278 3.201041 4.670746 5.135064 0.000000 6.020543 3.487267 4.464403 2.188681 5.209827 4.941803 1.105524 2.789509 2.789505 4.621179 6.240798 6.241302 1.787939 0.000000 5.381938 2.818008 3.379033 2.204891 3.856810 4.194931 1.104896 2.802324 3.521662 3.201218 5.135016 4.671474 1.790144 1.787944 0.000000 4.464593 2.767402 3.741566 2.213033 4.808573 3.684867 2.795534 1.104984 3.516790 4.922905 6.145970 5.160409 3.819304 3.134824 2.595183 0.000000 3.657838 2.700066 3.935640 2.210440 5.332702 3.244738 3.516686 1.104129 2.792573 5.795145 6.373638 5.835069 4.381331 3.808529 3.815956 1.790116 0.000000 5.207076 3.438602 4.735302 2.193865 5.939380 4.507308 2.795622 1.105745 2.770697 5.937290 7.081109 6.610189 3.810193 2.580649 3.157732 1.791064 1.792642 0.000000 3.658593 2.700150 3.935573 2.210454 5.332513 3.245172 3.516683 2.792500 1.104130 5.795066 5.834420 6.373691 3.815960 3.808488 4.381339 3.815806 2.588931 3.128607 0.000000 4.465359 2.767325 3.741159 2.213045 4.807927 3.685228 2.795583 3.516791 1.104983 4.922527 5.159112 6.145539 2.595198 3.134925 3.819329 4.386332 3.815822 3.787907 1.790123 0.000000 5.207579 3.438594 4.735129 2.193854 5.939055 4.507560 2.795514 2.770753 1.105744 5.937030 6.609247 7.081210 3.157553 2.580538 3.810116 3.787904 3.128827 2.539779 1.792640 1.791067 0.000000 5.384094 3.383998 2.818840 3.861465 2.204631 4.198751 3.202086 4.675277 5.138682 1.104849 3.521931 2.802714 3.074517 4.138920 2.499746 4.254880 5.408601 5.381737 5.821262 5.094484 5.788542 0.000000 6.020896 4.468312 3.487772 5.213919 2.189168 4.945428 4.622095 6.244512 6.244254 1.105508 2.790148 2.790120 4.139027 5.574664 4.139251 5.929908 6.872953 6.999818 6.872821 5.929424 6.999495 1.787970 0.000000 5.384542 3.383965 2.818882 3.861226 2.204629 4.199045 3.201723 5.138540 4.674897 1.104848 2.802639 3.521936 2.499267 4.138496 3.074274 5.094457 5.821092 5.788392 5.408403 4.254423 5.381185 1.790009 1.787967 0.000000 4.465069 3.742049 2.767393 4.808745 2.213219 3.687960 4.919652 6.146402 5.160170 2.795581 1.104954 3.516866 4.250416 5.926299 5.091247 6.313815 6.419628 6.987056 5.463785 4.540554 6.137911 3.819270 3.134837 2.595186 0.000000 3.653014 3.931891 2.697833 5.329496 2.210430 3.244334 5.789394 6.371127 5.831572 3.516740 1.104040 2.792368 5.402091 6.867199 5.815523 6.416684 6.410371 7.367825 5.864040 5.459700 6.906833 4.381102 3.809121 3.815791 1.790184 0.000000 5.203941 4.735249 3.437633 5.939917 2.194217 4.508937 5.935108 7.081689 6.610110 2.796046 1.105738 2.770068 5.378827 6.997361 5.786167 6.987237 7.370633 8.004706 6.910151 6.138072 7.590879 3.810440 2.581401 3.158411 1.791192 1.792915 0.000000 3.651999 3.931895 2.697730 5.329717 2.210415 3.243731 5.789668 5.832330 6.370942 3.516744 2.792443 1.104039 5.815438 6.867554 5.402680 5.460940 5.864601 6.907633 6.410249 6.416047 7.367772 3.815806 3.809138 4.381093 3.815720 2.588644 3.128224 0.000000 4.463955 3.742357 2.767449 4.809465 2.213206 3.687358 4.920430 5.161425 6.146834 2.795531 3.516865 1.104953 5.091629 5.927232 4.251441 4.542205 5.464780 6.139324 6.420084 6.313849 6.987662 2.595201 3.134682 3.819258 4.386432 3.815703 3.787088 1.790176 0.000000 5.203260 4.735372 3.437627 5.940274 2.194223 4.508567 5.935558 6.611008 7.081607 2.796152 2.770004 1.105739 5.786209 6.997903 5.379653 6.139439 6.910818 7.591880 7.370607 6.986700 8.004731 3.158634 2.581474 3.810497 3.787085 3.127992 2.538204 1.792919 1.791191 0.000000 C11H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:7,8,9,10,11,12,2,3,6,4,5,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,12.1/rA:30O1C3C3CCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2186745 0.6230897 0.5058642 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= 5886 NPrTT= 29226 LenC2= 5616 LenP2D= 19143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.26D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.075838245312 -504.192069936733 -0.116231691421 -504.280488362632 -0.088418425899 -501.602692989310 2.677795373322 -504.210420103493 -2.607727114183 -504.417791231301 -0.207371127809 -504.428109381639 -0.010318150338 -504.429267805525 -0.001158423886 -504.429284049359 -0.000016243834 -504.429284896605 -0.000000847245 -504.429294308176 -0.000009411571 -504.429294452129 -0.000000143953 -504.429294378927 0.000000073202 -504.429294498922 -0.000000119995 -504.429294499594 -0.000000000672 -504.429294499677 -0.000000000083 -504.429294499704 -0.000000000027 -504.429294499694 0.000000000010 -504.429294500 18 5.017264410215e+02 -2.599142166095e+03 8.792582445233e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931978. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.44D-15 1.08D-09 XBig12= 1.59D+02 7.46D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.44D-15 1.08D-09 XBig12= 8.73D+01 4.05D+00. 90 vectors produced by pass 2 Test12= 5.44D-15 1.08D-09 XBig12= 2.99D-01 1.05D-01. 90 vectors produced by pass 3 Test12= 5.44D-15 1.08D-09 XBig12= 7.07D-05 1.31D-03. 41 vectors produced by pass 4 Test12= 5.44D-15 1.08D-09 XBig12= 8.31D-09 1.37D-05. 5 vectors produced by pass 5 Test12= 5.44D-15 1.08D-09 XBig12= 3.52D-13 7.28D-08. 2 vectors produced by pass 6 Test12= 5.44D-15 1.08D-09 XBig12= 3.14D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 408 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.914 -0.052 122.573 0.000 -0.001 97.449 219.256 -0.203 224.079 0.002 -0.005 155.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1348.800S 2017-07-13T13:32:39.000+02:00 -18.73103 -9.98117 -9.94259 -9.94221 -9.94019 -9.94007 -9.89445 -9.89444 -9.89375 -9.89374 -9.89372 -9.89371 -0.92380 -0.82626 -0.75335 -0.74216 -0.62985 -0.62535 -0.62527 -0.62476 -0.56224 -0.54846 -0.44687 -0.44672 -0.41881 -0.40846 -0.40081 -0.39534 -0.38585 -0.37085 -0.36902 -0.35780 -0.35046 -0.34436 -0.33898 -0.33596 -0.32982 -0.32606 -0.31241 -0.31077 -0.30235 -0.30142 -0.29947 -0.28005 -0.23066 -0.17344 -0.04818 0.00134 0.05411 0.08176 0.08527 0.10073 0.10438 0.10605 0.11932 0.12343 0.12516 0.13016 0.13567 0.13809 0.14771 0.15116 0.15840 0.15941 0.16210 0.16660 0.16975 0.18384 0.18527 0.19008 0.19243 0.20209 0.21101 0.22022 0.22641 0.24927 0.25337 0.25599 0.26293 0.26690 0.27912 0.28800 0.29048 0.29223 0.30199 0.32230 0.33901 0.34425 0.35939 0.37171 0.37882 0.37935 0.37984 0.39035 0.40329 0.41317 0.43284 0.44286 0.44899 0.46863 0.49676 0.52455 0.53120 0.57413 0.59359 0.59631 0.59959 0.60607 0.64618 0.66029 0.67385 0.79243 0.80857 0.81544 0.84355 0.86778 0.93506 0.93896 0.94313 0.95124 0.98330 1.00973 1.01484 1.02944 1.04872 1.05257 1.08586 1.08965 1.09338 1.11065 1.13544 1.14042 1.14219 1.16285 1.17446 1.22163 1.23005 1.23195 1.23668 1.28810 1.29659 1.30383 1.40158 1.66085 22.33060 22.54063 22.57472 22.60500 22.61424 22.62665 22.63140 22.63318 22.67212 22.70645 22.73144 41.54433 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.212520 0.098941 0.096788 0.168681 0.168221 -0.063998 -0.699357 -0.703052 -0.703041 -0.699163 -0.702685 -0.702691 0.208303 0.215540 0.208313 0.216640 0.238646 0.217026 0.238632 0.216641 0.217033 0.208312 0.215608 0.208307 0.216574 0.238851 0.217008 0.238868 0.216574 0.216998 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.212520 0.098941 0.096788 0.168681 0.168221 -0.063998 -0.067201 -0.030739 -0.030735 -0.066936 -0.030252 -0.030251 0.00000 -2.50992120e-04 -1.91673777e+00 4.66784731e-05 1.40914203e+02 -5.20337387e-02 1.22573450e+02 3.79421194e-04 -1.17976586e-03 9.74485368e+01 -6.6593 -0.0009 -0.0003 0.0004 11.1464 11.5363 25.6471 26.2378 96.7961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0935 25.9996 96.7957 118.8426 132.3377 163.3904 190.5401 208.8446 235.9121 245.5177 251.4048 262.5396 263.2274 283.0476 326.7441 329.3105 351.3684 356.4889 417.3097 417.9956 420.7854 575.1091 635.0501 651.4254 668.6628 700.1997 819.5335 840.1975 922.6733 924.2595 931.3111 932.5851 944.7014 948.1967 949.7644 1016.8259 1017.7286 1018.6354 1037.6732 1105.9217 1196.3389 1197.5264 1205.4810 1216.7566 1236.9565 1295.6495 1372.5148 1373.3646 1375.3490 1378.7835 1403.0130 1403.4113 1454.6877 1456.0212 1457.1133 1466.6542 1467.6430 1470.9927 1476.2761 1476.9755 1478.3020 1486.4216 1494.2377 1494.6271 1611.5625 1843.2361 2978.1140 2978.4399 2978.7178 2979.5073 2981.9075 2983.8476 3073.3834 3074.9298 3075.3852 3076.6609 3080.3117 3081.1548 3082.6776 3083.6369 3088.4516 3089.6323 3091.5049 3092.3574 3.4677 2.7774 4.0970 3.2475 4.6026 2.6639 1.0136 1.0171 2.5558 2.3189 1.0764 1.1433 1.1338 1.0251 2.6716 2.6436 2.2483 2.3090 2.8838 3.6749 2.6605 2.9545 6.0823 8.7566 5.7962 6.3469 2.6745 2.5523 1.7576 1.7997 1.6605 1.6154 5.3540 1.2070 1.2020 1.5244 1.3987 1.3870 1.5225 2.8196 2.8375 2.7906 2.4711 2.9754 3.0354 4.0424 1.1805 1.1803 1.2023 1.1902 1.2118 1.2113 1.0490 1.0472 1.0488 1.0474 1.0477 1.0465 1.0523 1.0504 1.0538 1.0492 1.0706 1.0723 9.4021 12.3321 1.0347 1.0344 1.0344 1.0347 1.0354 1.0354 1.1005 1.1007 1.1006 1.0996 1.1003 1.0993 1.0987 1.1007 1.1006 1.1003 1.1002 1.1001 0.0013 0.0011 0.0226 0.0270 0.0475 0.0419 0.0217 0.0261 0.0838 0.0824 0.0401 0.0464 0.0463 0.0484 0.1680 0.1689 0.1635 0.1729 0.2959 0.3783 0.2775 0.5757 1.4452 2.1893 1.5269 1.8334 1.0584 1.0616 0.8816 0.9058 0.8486 0.8278 2.8153 0.6394 0.6389 0.9286 0.8536 0.8479 0.9659 2.0318 2.3927 2.3579 2.1157 2.5954 2.7364 3.9982 1.3103 1.3116 1.3399 1.3331 1.4054 1.4056 1.3078 1.3080 1.3120 1.3275 1.3296 1.3342 1.3512 1.3501 1.3569 1.3658 1.4083 1.4114 14.3870 24.6859 5.4070 5.4068 5.4077 5.4118 5.4245 5.4315 6.1248 6.1316 6.1332 6.1324 6.1509 6.1488 6.1516 6.1664 6.1850 6.1884 6.1950 6.1982 2.2717 0.0156 0.7985 0.5098 1.8684 0.0000 0.0000 0.0355 0.5655 0.0273 0.0000 0.0074 0.0065 0.0282 0.0840 0.7777 0.0000 0.1096 0.0373 0.0172 0.6912 0.0046 0.0017 3.2345 4.5915 1.8836 0.8707 19.8355 0.2199 4.2314 0.1558 3.0577 0.4288 0.0000 0.0467 9.5430 0.0001 0.0003 0.4371 34.8285 2.8421 12.3865 2.0511 11.8001 29.0775 8.4509 1.9929 35.0077 5.2408 31.5748 7.2955 4.0279 0.0006 7.0038 1.3459 0.0066 2.3375 3.1886 12.3646 0.0010 20.0688 32.4319 35.7524 4.2612 162.5837 302.4509 16.2250 17.0422 40.8810 23.4494 34.1762 30.5057 18.0441 1.3819 13.9627 0.8030 0.1449 160.3626 5.0636 31.5970 6.3879 52.1939 23.2496 54.6602 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.20 0.00 0.00 0.05 0.00 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