Gaussian 09 GINC-KIMIK2122 CBGUSER 000138234 EM64L-G09RevD.01 12-Jul-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 50.0388 0 1 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,3.3/rA:11NC3CC3HHHHHHH/rB:s1;s2;s2;s3;s3;s3;s1;s1;s4;s4;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28656.inp" -scrdir="/scratch/" chk=000138234.chk nprocshared=8 mem=21GB #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 000138234 1 2 3 4 5 6 7 8 9 10 11 14 12 12 12 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 2 2 3 3 3 4 4 2 8 9 3 4 5 6 7 10 11 1.367 1.0123 1.0124 1.5029 1.3424 1.0954 1.0953 1.0954 1.0855 1.085 estimate D2E/DX2|estimate D2E/DX2|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 2 2 8 1 1 3 2 2 2 5 5 6 2 2 10 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 8 9 9 3 4 4 5 6 7 6 7 7 10 11 11 119.8759 120.0124 120.1117 115.9513 123.5057 120.5429 110.3403 112.3203 110.3418 107.6432 108.4017 107.6559 121.1101 121.6096 117.2803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 1 1 1 4 4 4 1 1 3 3 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 3 4 3 4 5 6 7 5 6 7 10 11 10 11 0.0109 -179.9749 179.9765 -0.0093 -59.8767 -179.9837 59.8921 120.1096 0.0025 -120.1217 -0.0043 179.9886 -179.9895 0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 100 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 11 11 11 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= 741 NPrTT= 3675 LenC2= 740 LenP2D= 3012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 54 RedAO= T EigKep= 3.34D-03 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00728 0.01798 0.02128 0.02128 0.02851 0.02851 0.07196 0.07248 0.14421 0.16000 0.16000 0.16000 0.16000 0.16070 0.16103 0.22454 0.25855 0.32022 0.34193 0.34202 0.34450 0.35137 0.35504 0.45539 0.45799 0.47999 0.61173 RFO step: Lambda=-3.70102241D-06 EMin= 7.27612513D-03 1 2 3 0.00159609 0.00000278 0.00000000 0.00000190 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.64847 1.91775 1.92040 2.87219 2.58871 2.09378 2.07999 2.09377 2.07197 2.06205 2.11208 2.10523 2.06587 1.98899 2.15670 2.13750 1.93875 1.93025 1.93875 1.88727 1.87953 1.88729 2.13157 2.10509 2.04652 0.00024 -3.14136 3.14146 -0.00013 -1.04580 -3.14155 1.04585 2.09580 0.00004 -2.09574 0.00002 -3.14157 -3.14158 0.00002 0.00066 0.00008 -0.00012 -0.00030 -0.00060 -0.00018 -0.00007 -0.00018 -0.00037 0.00006 0.00002 0.00002 -0.00004 -0.00038 -0.00024 0.00062 -0.00011 0.00001 -0.00011 0.00007 0.00009 0.00006 0.00000 -0.00026 0.00026 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00077 -0.00001 0.00031 -0.00054 -0.00171 -0.00006 0.00051 -0.00006 -0.00030 0.00040 -0.00043 0.00078 -0.00035 0.00008 -0.00151 0.00142 -0.00072 -0.00021 -0.00073 0.00080 0.00017 0.00079 0.00030 -0.00180 0.00150 -0.00001 0.00001 0.00000 0.00002 0.00039 0.00000 -0.00037 0.00038 -0.00001 -0.00038 0.00000 -0.00002 0.00001 0.00000 0.00115 0.00023 -0.00058 -0.00058 0.00038 -0.00050 -0.00066 -0.00050 -0.00095 -0.00011 0.00059 -0.00050 -0.00009 -0.00205 0.00012 0.00193 -0.00025 0.00032 -0.00025 -0.00006 0.00033 -0.00007 -0.00022 -0.00048 0.00070 0.00000 -0.00005 0.00006 0.00000 -0.00008 -0.00004 0.00000 -0.00002 0.00002 0.00006 0.00002 0.00005 -0.00004 -0.00001 0.00192 0.00022 -0.00027 -0.00112 -0.00133 -0.00056 -0.00016 -0.00056 -0.00125 0.00029 0.00016 0.00029 -0.00045 -0.00196 -0.00139 0.00335 -0.00098 0.00010 -0.00098 0.00074 0.00050 0.00072 0.00009 -0.00229 0.00220 0.00000 -0.00005 0.00006 0.00002 0.00031 -0.00004 -0.00037 0.00035 0.00000 -0.00033 0.00001 0.00004 -0.00003 -0.00001 2.65038 1.91797 1.92013 2.87107 2.58737 2.09321 2.07983 2.09321 2.07072 2.06233 2.11224 2.10552 2.06543 1.98703 2.15531 2.14085 1.93777 1.93035 1.93776 1.88800 1.88002 1.88801 2.13165 2.10281 2.04872 0.00023 -3.14140 3.14153 -0.00011 -1.04549 -3.14159 1.04549 2.09615 0.00005 -2.09606 0.00003 -3.14154 3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000659 0.000220 0.004275 0.001596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.971871e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 2 2 3 3 3 4 4 2 8 9 3 4 5 6 7 10 11 1.4015 1.0148 1.0162 1.5199 1.3699 1.108 1.1007 1.108 1.0964 1.0912 -DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 8 1 1 3 2 2 2 5 5 6 2 2 10 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 8 9 9 3 4 4 5 6 7 6 7 7 10 11 11 121.0131 120.621 118.3659 113.9608 123.5696 122.4696 111.0819 110.5951 111.082 108.1324 107.689 108.1337 122.1299 120.613 117.2571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 8 8 9 9 1 1 1 4 4 4 1 1 3 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 3 4 3 4 5 6 7 5 6 7 10 11 10 0.0135 -179.9866 179.9927 -0.0074 -59.9198 -179.9975 59.9231 120.0803 0.0026 -120.0769 0.001 -179.9988 180.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50.0388 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,3.3/rA:11NC3CC3HHHHHHH/rB:s1;s2;s2;s3;s3;s3;s1;s1;s4;s4;/rC:;;;;;;;;;;; 0.000000 1.367004 0.000000 2.434235 1.502898 0.000000 2.386750 1.342365 2.472065 0.000000 2.730997 2.145508 1.095439 3.188497 0.000000 3.371032 2.169932 1.095264 2.604952 1.768298 0.000000 2.731093 2.145469 1.095363 3.188524 1.776900 1.768380 0.000000 1.012330 2.066924 2.572904 3.288226 2.618374 3.644496 2.618676 0.000000 1.012430 2.068388 3.372024 2.625655 3.687533 4.218335 3.687782 1.754479 0.000000 2.666143 2.117990 3.472401 1.085464 4.117077 3.689641 4.117172 3.671040 2.472865 0.000000 3.371209 2.122678 2.700292 1.084956 3.456839 2.366574 3.456877 4.184674 3.704556 1.853355 0.000000 9.7400826 9.0458209 4.8327764 -0.67906 -0.61152 -0.50635 -0.47072 -0.41108 -0.37394 -0.34662 -0.33900 -0.29987 -0.27386 -0.15281 0.02990 0.06511 0.11576 0.12250 0.15120 0.16011 0.18289 0.18544 0.19035 0.24239 0.26368 0.28056 0.32911 0.34443 0.35192 0.39649 0.41046 0.42601 0.45954 0.53316 0.57096 0.59414 0.70537 0.80322 0.89277 0.92371 0.95313 1.06102 1.07093 1.12013 1.14156 1.21929 1.26851 1.41592 22.38595 22.62784 22.72111 31.49303 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 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 -13.99211 -9.92542 -9.88394 -9.84523 -0.83298 -0.67906 -0.61152 -0.50635 -0.47072 -0.41108 -0.37394 -0.34662 -0.33900 -0.29987 -0.27386 -0.15281 0.02990 0.06511 0.11576 0.12250 0.15120 0.16011 0.18289 0.18544 0.19035 0.24239 0.26368 0.28056 0.32911 0.34443 0.35192 0.39649 0.41046 0.42601 0.45954 0.53316 0.57096 0.59414 0.70537 0.80322 0.89277 0.92371 0.95313 1.06102 1.07093 1.12013 1.14156 1.21929 1.26851 1.41592 22.38595 22.62784 22.72111 31.49303 0.59304 -0.00003 0.00001 0.00000 -0.11726 0.05638 0.01171 0.01486 -0.00010 -0.00317 0.00000 -0.00018 -0.01945 0.00856 -0.00001 0.00001 0.00004 -0.07104 0.00899 0.01270 0.02046 0.00535 -0.00865 0.03897 0.00002 -0.00520 0.00001 -0.01027 -0.01845 0.00630 0.00001 0.01167 0.00000 0.01012 -0.02163 0.00000 -0.03325 0.00670 0.02498 -0.00259 0.03899 -0.05602 -0.04839 0.02830 -0.00012 -0.05772 -0.01084 0.02118 0.02083 0.11325 -0.01350 -0.00315 0.00270 -1.76132 0.44313 0.00004 0.00006 0.00004 -0.15047 0.07283 0.01522 0.01922 -0.00015 -0.00408 0.00000 -0.00029 -0.02570 0.01126 -0.00001 0.00002 0.00005 -0.09295 0.01193 0.01623 0.02656 0.00767 -0.01096 0.04843 0.00003 -0.00630 0.00001 -0.01154 -0.02424 0.00995 0.00002 0.01752 0.00000 0.01378 -0.03065 0.00000 -0.04706 0.00977 0.03282 -0.00359 0.05998 -0.08345 -0.07416 0.04383 -0.00019 -0.09537 -0.01696 0.03725 0.03575 0.19382 0.00860 0.00186 -0.00205 1.92915 0.01449 -0.00003 -0.00060 -0.00036 0.42774 -0.21247 -0.04654 -0.05772 0.00027 0.01074 0.00001 0.00251 0.08200 -0.03398 0.00005 -0.00005 -0.00016 0.24895 -0.03396 -0.03628 -0.06578 -0.03236 0.01845 -0.05760 0.00000 0.00451 -0.00001 -0.02195 0.07103 -0.07396 -0.00011 -0.11106 -0.00001 -0.06845 0.14945 -0.00004 0.20732 -0.05837 -0.08550 0.01689 -0.44280 0.51753 0.50874 -0.33284 0.00151 0.88477 0.13856 -0.38528 -0.35985 -2.03348 0.01804 0.01999 0.01809 -0.50842 -0.01453 0.00014 0.00138 0.00030 0.35269 -0.18419 -0.02583 -0.05887 0.00400 0.00742 0.00001 -0.01395 0.09140 -0.06430 0.00003 -0.00006 -0.00061 1.40048 -0.19245 -0.24729 -0.37719 0.03978 0.32537 -1.66655 -0.00132 0.27008 -0.00022 0.94671 0.50064 0.30453 0.00024 0.45737 0.00001 0.73186 -0.78144 0.00002 0.96450 -0.01486 -0.92703 -0.06087 1.08594 -0.71552 -0.59742 0.77104 -0.00361 -2.44177 -0.35880 0.52995 0.71106 5.20675 -0.03824 -0.05617 -0.01643 0.77106 -0.00007 0.00017 0.00004 0.00020 -0.01940 -0.03671 0.09069 -0.21063 0.45758 -0.09969 0.00008 0.19828 -0.06117 0.04612 0.00006 -0.00002 -0.00002 0.00382 -0.43464 -0.13332 0.07990 0.15327 0.08249 0.00840 0.00015 -0.08212 0.00001 -0.12899 -0.05942 0.05171 0.00018 0.09240 0.00002 -0.12624 -0.19517 -0.00002 -0.07759 0.36029 -0.00784 -0.97169 -0.22124 0.04011 0.08906 -0.03057 0.00014 0.07701 -0.08977 0.06458 0.04899 0.06633 -0.01131 0.00197 -0.00244 0.00139 0.00009 -0.00058 -0.00013 -0.00009 0.06037 0.10698 0.08966 0.37250 0.22526 0.18945 -0.00012 0.05413 0.22582 -0.08281 -0.00016 0.00012 0.00011 -0.21123 -0.08104 0.01784 0.07467 0.03535 -0.22695 -0.19385 -0.00085 0.01019 -0.00001 -0.16435 0.14247 -0.26313 -0.00048 -0.20563 0.00015 -0.01250 0.48362 -0.00009 0.59404 -0.03886 -0.34063 -0.28203 0.17022 -0.40409 -0.20554 0.05959 -0.00031 -0.16900 -0.00885 -0.02981 -0.02148 -0.15523 0.02406 -0.00004 -0.01095 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00002 0.00012 0.00003 0.00008 0.14470 -0.00006 0.00016 -0.00005 0.48906 -0.45307 -0.24219 -0.00024 0.00002 -0.00002 0.00000 0.00004 -0.00044 -0.00013 0.11761 0.00004 -0.13830 -0.00001 0.00014 -0.00056 0.27612 0.00015 -0.27242 -0.00008 -0.00014 0.85697 0.00021 0.00000 0.00002 -0.00002 0.00012 -0.00013 -0.00009 0.00032 0.07222 -0.00007 0.00002 -0.00003 -0.00002 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00052 -0.00069 -0.00057 -0.00230 0.00986 0.00180 0.01862 -0.04048 0.11399 -0.02629 0.00001 -0.01528 -0.03601 -0.01061 0.00003 0.00000 -0.00006 0.00096 -1.43780 -0.74253 0.61522 0.33840 0.00125 0.15275 0.00002 -0.60322 -0.00003 -0.40788 -0.25194 0.28311 0.00050 -0.76123 -0.00037 0.38127 -0.15569 0.00004 0.32066 -0.80054 -0.06288 4.18487 0.64220 0.03559 -0.39259 -0.78187 0.00411 -0.68469 -2.14682 0.01978 -1.95128 -0.37940 0.09220 -0.01562 0.05460 -0.02709 -0.00232 0.00039 0.00128 -0.00002 0.00017 0.03957 0.02960 0.07959 0.05063 0.05365 -0.00004 -0.01324 0.04806 -0.03195 -0.00007 0.00009 0.00022 -0.42537 -0.30811 -0.16445 0.07549 0.06180 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0.06611 -0.05233 -0.13757 0.00008 -0.00027 -0.00021 -0.00026 0.00801 0.05057 0.07831 -0.09514 -0.08917 0.03581 0.00002 0.18397 0.14459 -0.14773 -0.00002 0.00001 0.00003 -0.04347 -0.01656 0.05814 -0.03658 0.01432 0.01082 0.03042 0.00008 -0.13932 0.00003 0.08941 -0.07654 0.12213 0.00024 -0.10192 -0.00008 0.09347 -0.07936 0.00002 0.05205 -0.07746 0.00111 0.01609 0.22141 -0.16641 0.16929 -0.42444 0.00150 0.26136 -0.13728 0.92629 1.06689 -0.29102 0.02212 0.00076 0.00624 -0.00554 -0.00199 -0.00097 0.00110 0.00082 0.02407 0.00027 0.03580 -0.03826 -0.01008 0.05301 0.00001 0.08971 0.09772 -0.10886 0.00000 0.00000 0.00016 -0.39820 0.17599 0.00308 -0.62284 0.10832 0.41572 -0.17488 0.00094 -1.59968 0.00002 1.58556 0.11487 1.47785 0.00236 -0.65351 -0.00051 0.41384 -1.47268 -0.00054 1.91114 0.16683 -1.95695 -0.10097 -0.51703 0.14877 -0.96918 1.02404 -0.00360 -0.14489 0.19845 -2.42556 -2.24767 1.88640 -0.00484 -0.03791 -0.06666 0.11454 1 N 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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 N 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.15901 0.83144 0.81410 0.73236 0.97943 0.96129 1.23189 0.18483 0.18099 0.56922 1.17445 0.81428 0.77460 0.21236 0.92499 0.85211 0.77992 -0.07809 -0.09903 0.18636 1.17418 0.81434 0.72888 0.69426 0.87963 0.93840 0.92825 0.14420 0.26508 0.21400 1.17425 0.81444 0.73343 0.54151 0.90563 0.91471 0.86441 0.19736 0.24702 0.36433 0.51275 0.26098 0.51223 0.24450 0.51278 0.26090 0.49908 0.20202 0.49729 0.20149 0.51776 0.28009 0.51635 0.25696 -0.7200 -1.9311 -0.0014 2.0609 -23.0504 -21.8360 -29.1108 -1.5288 -0.0009 0.0017 1.6154 2.8297 -4.4451 -1.5288 -0.0009 0.0017 7.7711 -9.0280 0.0002 0.2320 -5.1952 -0.0015 -2.3321 -1.6479 -0.0056 0.0011 -184.7655 -139.9019 -38.3683 -6.2409 -0.0036 -3.5457 0.0059 -0.0009 -0.0004 -54.0360 -38.7114 -40.1289 0.0002 -0.0020 -0.4215 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,3.3/rA:11NC3CC3HHHHHHH/rB:s1;s2;s2;s3;s3;s3;s1;s1;s4;s4;/rC:;;;;;;;;;;; 0.000000 1.401508 0.000000 2.450403 1.519899 0.000000 2.442135 1.369884 2.534210 0.000000 2.751365 2.179266 1.107979 3.262706 0.000000 3.387156 2.167611 1.100683 2.645476 1.788349 0.000000 2.751388 2.179264 1.107975 3.262684 1.789203 1.788360 0.000000 1.014830 2.111808 2.594112 3.352188 2.639904 3.668683 2.640083 0.000000 1.016229 2.108993 3.399469 2.689880 3.715391 4.248438 3.715464 1.744289 0.000000 2.738447 2.162498 3.543293 1.096437 4.200610 3.740810 4.200600 3.746821 2.560391 0.000000 3.425154 2.142357 2.762917 1.091189 3.531478 2.412993 3.531433 4.248118 3.772227 1.867820 0.000000 9.3160101 8.8374306 4.6704260 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= 54 54 54 54 54 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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= 741 NPrTT= 3675 LenC2= 739 LenP2D= 2997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 54 RedAO= T EigKep= 3.47D-03 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 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= 54 54 54 54 54 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -172.855683930191 -172.905263667258 -0.049579737068 -173.002171076336 -0.096907409078 -173.004972484302 -0.002801407965 -173.010114992713 -0.005142508411 -173.010219397904 -0.000104405191 -173.010220422534 -0.000001024630 -173.010258670173 -0.000038247639 -173.010258705319 -0.000000035146 -173.010258716789 -0.000000011470 -173.010258727117 -0.000000010328 -173.010258728961 -0.000000001844 -173.010258729004 -0.000000000043 -173.010258729005 0.000000000000 -173.010258729 14 1.723220169226e+02 -6.453388703072e+02 1.784239046872e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2005087. IVT= 28076 IEndB= 28076 NGot= 2818572288 MDV= 2817440858 LenX= 2817440858 LenY= 2817437501 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.83273163e-01 -7.59734841e-01 -5.44809046e-04 1 2 3 4 5 6 7 8 9 10 11 7 6 6 6 1 1 1 1 1 1 1 -0.000416748 -0.024073079 0.000005341 -0.015756779 0.015431675 -0.000023911 -0.004346463 -0.001676797 -0.000040034 0.018757755 0.019121824 -0.000000062 -0.005304005 -0.003657663 -0.005679099 0.002199453 0.003209580 0.000011047 -0.005329954 -0.003663138 0.005717657 0.001469572 -0.004696389 0.000001103 0.001698953 -0.003728830 0.000001546 0.008165563 0.000320048 0.000001494 -0.001137347 0.003412767 0.000004918 0.024073079 0.007957175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -173.013194136187 -173.013205423946 -0.000011287759 -173.013205691036 -0.000000267089 -173.013208466375 -0.000002775339 -173.013208802199 -0.000000335824 -173.013208812338 -0.000000010139 -173.013208813682 -0.000000001344 -173.013208813719 -0.000000000038 -173.013208813720 -0.000000000001 -173.013208814 9 1.720699395860e+02 -6.413875469862e+02 1.766112675512e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2005087. IVT= 28076 IEndB= 28076 NGot= 2818572288 MDV= 2817440858 LenX= 2817440858 LenY= 2817437501 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= 1485 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 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 -13.992489 -9.933575 -9.889137 -9.853983 -0.821011 -0.674983 -0.608323 -0.502973 -0.464562 -0.409308 -0.369258 -0.345749 -0.336706 -0.304921 -0.267625 -0.154211 0.020288 0.064423 0.115783 0.118830 0.146711 0.153420 0.178158 0.181396 0.185353 0.236579 0.263981 0.273311 0.326530 0.338894 0.353424 0.391491 0.409100 0.418244 0.456437 0.530851 0.556725 0.564537 0.693944 0.802702 0.885976 0.920984 0.947604 1.049010 1.059546 1.115492 1.131465 1.205775 1.259908 1.401706 22.379940 22.620482 22.696366 31.486457 22.047581 15.960793 15.956483 15.957139 1.861890 1.564275 1.438011 1.485786 1.315329 1.190741 0.941918 1.246344 1.183128 1.206800 1.311937 1.366815 1.461744 1.198606 1.160016 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0.00022 0.03778 -0.04283 -0.01034 0.04664 0.00001 0.11103 0.07238 -0.12000 -0.00001 0.00000 0.00003 -0.42202 -0.14220 0.06786 -0.68171 -0.00779 0.15472 0.35608 0.00033 -1.56933 0.00031 1.68190 -0.10798 1.17116 0.00012 -0.45316 0.00000 0.20649 -1.43018 -0.00043 1.23604 -1.53022 -1.84221 -0.07699 -0.60670 0.22593 -0.87391 0.96972 -0.00045 -0.14294 0.16586 -2.51790 -2.09872 1.77491 -0.00771 -0.04401 -0.07285 0.11085 1 N 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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 N 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.15905 0.83144 0.81266 0.74572 0.97451 0.94901 1.22925 0.19008 0.18970 0.57852 1.17454 0.81431 0.77405 0.25514 0.91252 0.83047 0.77264 -0.09108 -0.09544 0.19211 1.17421 0.81436 0.72691 0.70838 0.87072 0.93466 0.92149 0.14378 0.26330 0.21817 1.17429 0.81448 0.73389 0.55635 0.89862 0.90613 0.85497 0.19204 0.23675 0.36816 0.50776 0.26732 0.51014 0.25034 0.50776 0.26731 0.49815 0.20338 0.49634 0.20442 0.51194 0.28506 0.51327 0.26592 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C H H H H H H H -0.659950 0.460743 -0.775991 -0.735678 0.224913 0.239523 0.224928 0.298468 0.299234 0.202996 0.220813 0.00000 -2.85650610e-01 -7.33820017e-01 -2.31983703e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7261 -1.8652 -0.0006 2.0015 -22.9586 -21.7356 -29.3259 -1.4061 -0.0001 0.0014 1.7148 2.9378 -4.6526 -1.4061 -0.0001 0.0014 7.6541 -9.7422 0.0059 0.3978 -5.3336 0.0012 -2.4897 -1.7686 -0.0011 0.0004 -189.5591 -143.3282 -38.9652 -6.9558 -0.0012 -5.2827 0.0049 0.0002 -0.0001 -55.7928 -39.8596 -41.3709 0.0007 -0.0002 -0.9678 0 -173.0132088 5.726E-9 3.778E-4 1.2748864,2.1841809,-3.4590674,-1.0454279,-0.0001096,0.0010692 C01 [X(C3H7N1)] -0.2856506 -0.73382 -0.000232 @ 0.000262081 -0.000583127 -0.000000789 -0.000250172 0.001740419 -0.000002143 -0.000113960 -0.000344389 -0.000001932 0.000549378 -0.000667687 0.000000010 0.000160170 0.000029961 0.000118106 0.000037860 -0.000066577 0.000001046 0.000159159 0.000030096 -0.000116350 -0.000029825 -0.000075976 0.000000510 -0.000127874 0.000007065 0.000000917 -0.000386354 -0.000052519 0.000000264 -0.000260462 -0.000017267 0.000000361 50.0388 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,3.3/rA:11NC3CC3HHHHHHH/rB:s1;s2;s2;s3;s3;s3;s1;s1;s4;s4;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000138234 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H7N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 50.0388 0 1 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,3.3/rA:11NC3CC3HHHHHHH/rB:s1;s2;s2;s3;s3;s3;s1;s1;s4;s4;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19638.inp" -scrdir="/scratch/" chk=000138234-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138234 1 2 3 4 5 6 7 8 9 10 11 14 12 12 12 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 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 (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| 0.001681 0.000371 0.006127 0.002252 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.369254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 119.6931297898 54 124 54 16 16 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,3.3/rA:11NC3CC3HHHHHHH/rB:s1;s2;s2;s3;s3;s3;s1;s1;s4;s4;/rC:;;;;;;;;;;; 0.000000 1.401508 0.000000 2.450404 1.519898 0.000000 2.442134 1.369884 2.534210 0.000000 2.751365 2.179266 1.107980 3.262706 0.000000 3.387156 2.167610 1.100682 2.645476 1.788348 0.000000 2.751388 2.179263 1.107975 3.262684 1.789204 1.788360 0.000000 1.014830 2.111808 2.594113 3.352187 2.639904 3.668682 2.640083 0.000000 1.016229 2.108993 3.399469 2.689879 3.715392 4.248438 3.715463 1.744289 0.000000 2.738447 2.162498 3.543293 1.096437 4.200611 3.740810 4.200600 3.746821 2.560391 0.000000 3.425154 2.142357 2.762916 1.091190 3.531478 2.412993 3.531433 4.248118 3.772227 1.867820 0.000000 C3H7N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,3.3/rA:11NC3CC3HHHHHHH/rB:s1;s2;s2;s3;s3;s3;s1;s1;s4;s4;/rC:;;;;;;;;;;; 9.3160118 8.8374289 4.6704260 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= 741 NPrTT= 3675 LenC2= 739 LenP2D= 2997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 54 RedAO= T EigKep= 3.47D-03 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 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= 54 54 54 54 54 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -172.867949837811 -172.911376517611 -0.043426679799 -173.001374043617 -0.089997526006 -173.006015524764 -0.004641481147 -173.013064597160 -0.007049072396 -173.013258637093 -0.000194039933 -173.013260859821 -0.000002222728 -173.013229440947 0.000031418874 -173.013229479814 -0.000000038867 -173.013229494030 -0.000000014217 -173.013229505039 -0.000000011008 -173.013229508053 -0.000000003014 -173.013229508096 -0.000000000043 -173.013229508102 -0.000000000006 -173.013229508 14 1.720698660948e+02 -6.413873606791e+02 1.766111352863e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2005071. IVT= 28060 IEndB= 28060 NGot= 402653184 MDV= 401521770 LenX= 401521770 LenY= 401518413 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= 1485 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402653016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1978600. 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.69D-15 2.78D-09 XBig12= 7.21D+01 5.68D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.69D-15 2.78D-09 XBig12= 6.30D+00 7.09D-01. 33 vectors produced by pass 2 Test12= 1.69D-15 2.78D-09 XBig12= 2.56D-02 2.77D-02. 33 vectors produced by pass 3 Test12= 1.69D-15 2.78D-09 XBig12= 3.12D-06 3.43D-04. 10 vectors produced by pass 4 Test12= 1.69D-15 2.78D-09 XBig12= 8.89D-11 1.72D-06. 2 vectors produced by pass 5 Test12= 1.69D-15 2.78D-09 XBig12= 8.56D-16 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 144 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 39.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 44.094 6.679 51.466 0.000 0.000 24.262 67.393 20.610 96.309 0.000 0.000 34.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT73.400S 2017-07-12T17:10:32.000+02:00 -13.99249 -9.93359 -9.88913 -9.85400 -0.82102 -0.67499 -0.60832 -0.50298 -0.46457 -0.40932 -0.36926 -0.34575 -0.33671 -0.30492 -0.26763 -0.15422 0.02029 0.06442 0.11578 0.11883 0.14671 0.15342 0.17815 0.18139 0.18536 0.23659 0.26398 0.27331 0.32653 0.33887 0.35341 0.39147 0.40909 0.41824 0.45644 0.53083 0.55672 0.56454 0.69392 0.80270 0.88597 0.92098 0.94760 1.04901 1.05956 1.11549 1.13146 1.20577 1.25991 1.40168 22.37993 22.62048 22.69636 31.48645 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C H H H H H H H -0.659922 0.460682 -0.776009 -0.735634 0.224913 0.239536 0.224928 0.298463 0.299227 0.202990 0.220827 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 N C C C -0.062232 0.460682 -0.086634 -0.311816 0.00000 2.14249994e-01 7.57793608e-01 -2.31380871e-04 4.40942317e+01 6.67907779e+00 5.14658547e+01 -5.75969081e-06 -2.97491219e-04 2.42624204e+01 -0.0007 0.0007 0.0007 17.8409 25.6452 27.1905 148.4366 203.1595 406.6824 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 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 148.3196 203.1265 406.6821 407.5338 438.1918 499.8527 696.0222 812.5715 846.4010 957.8098 1008.4178 1054.0788 1078.2516 1365.6196 1399.0555 1426.0963 1467.4224 1475.1406 1631.0418 1670.0725 2967.1568 3039.2130 3106.2036 3112.8524 3225.4439 3564.5147 3706.8800 1.0272 1.2275 1.0725 2.2376 2.0616 2.0068 1.1399 1.3871 3.3564 1.2297 1.6439 1.4988 1.5109 2.3198 1.5645 1.1714 1.0456 1.0605 1.1867 4.5949 1.0390 1.0978 1.0644 1.0959 1.1119 1.0448 1.1038 0.0133 0.0298 0.1045 0.2190 0.2332 0.2954 0.3254 0.5396 1.4167 0.6647 0.9849 0.9811 1.0350 2.5490 1.8042 1.4037 1.3265 1.3597 1.8601 7.5508 5.3892 5.9746 6.0511 6.2564 6.8153 7.8217 8.9367 23.6780 169.2404 129.5068 1.6192 1.2310 1.6922 4.7377 147.1677 2.1929 1.1380 8.8139 6.7588 5.7959 50.2310 50.8748 1.5566 17.0680 20.3274 50.0682 222.7633 41.7517 31.8510 8.2238 21.0725 19.3789 29.5891 17.2140 7 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.07 -0.43 -0.28 0.00 0.00 0.48 0.07 0.43 -0.28 0.00 0.00 0.46 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 -0.23 -0.12 0.00 0.00 0.27 0.00 0.23 -0.12 0.00 0.00 -0.86 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.01 -0.06 0.05 -0.03 0.00 0.00 -0.09 0.06 -0.05 -0.03 0.00 0.00 0.12 0.00 0.00 -0.96 0.00 0.00 0.14 0.00 0.00 -0.16 0.16 -0.07 0.00 -0.04 -0.13 0.00 -0.01 0.19 0.00 -0.14 -0.06 0.00 -0.19 0.36 0.00 0.36 0.29 0.00 -0.19 0.36 0.00 0.33 -0.22 0.00 0.21 0.16 0.00 -0.13 0.09 0.00 -0.27 -0.11 0.00 0.10 0.12 0.00 -0.12 0.04 0.00 -0.15 -0.01 0.00 0.10 -0.14 0.00 -0.13 -0.03 0.00 -0.19 -0.02 0.00 -0.13 -0.03 0.00 0.33 -0.07 0.00 0.16 0.41 0.00 0.07 -0.55 0.00 0.48 0.01 0.00 0.00 0.00 -0.08 0.00 0.00 0.28 0.00 0.00 -0.02 0.00 0.00 -0.07 -0.38 0.08 -0.17 0.00 0.00 -0.29 0.38 -0.08 -0.17 0.00 0.00 -0.16 0.00 0.00 0.08 0.00 0.00 -0.64 0.00 0.00 0.16 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.06 0.00 0.01 0.01 0.00 0.00 -0.26 0.00 0.00 0.17 0.00 0.00 0.40 0.00 0.00 -0.85 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.17 0.06 0.01 0.02 0.00 0.00 0.02 -0.06 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.83 0.00 0.00 -0.51 -0.10 0.17 0.00 -0.11 -0.02 0.00 0.32 -0.02 0.00 -0.17 -0.14 0.00 0.35 -0.05 -0.01 0.35 -0.03 0.00 0.35 -0.05 0.01 0.07 0.04 0.00 -0.05 0.43 0.00 -0.20 -0.42 0.00 0.00 -0.09 0.00 -0.05 0.01 0.00 0.00 -0.01 0.00 -0.01 0.07 0.00 0.08 -0.08 0.00 0.17 -0.15 -0.03 -0.40 -0.04 0.00 0.17 -0.15 0.03 0.22 -0.21 0.00 0.02 0.36 0.00 0.12 0.46 0.00 -0.44 -0.28 0.00 -0.02 0.15 0.00 0.03 -0.04 0.00 -0.04 -0.12 0.00 0.08 -0.08 0.00 -0.30 0.21 0.05 0.51 0.04 0.00 -0.30 0.21 -0.05 -0.16 0.27 0.00 -0.06 0.00 0.00 0.11 0.35 0.00 -0.34 -0.24 0.00 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 0.16 0.00 0.00 0.02 -0.62 -0.02 -0.18 0.00 0.00 -0.30 0.62 0.02 -0.18 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.12 0.00 0.00 -0.12 0.11 0.07 0.00 0.03 -0.01 0.00 -0.03 0.09 0.00 -0.06 -0.11 0.00 0.13 -0.12 -0.03 -0.39 -0.02 0.00 0.13 -0.12 0.03 -0.38 0.48 0.00 -0.03 -0.53 0.00 -0.07 -0.12 0.00 -0.19 -0.18 0.00 -0.08 0.08 0.00 0.26 -0.17 0.00 0.00 0.03 0.00 -0.06 0.04 0.00 -0.36 0.02 -0.16 -0.49 -0.09 0.00 -0.36 0.02 0.16 0.04 0.00 0.00 -0.02 0.41 0.00 -0.09 -0.38 0.00 0.07 0.07 0.00 0.03 -0.04 0.00 -0.10 0.09 0.00 0.17 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