Gaussian 09 GINC-KIMIK2020 CBGUSER 000146970 EM64L-G09RevD.01 20-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 126.0917 0 1 AuxInfo=1/0/N:10,8,7,4,5,3,9,6,2,1/CRV:3.3,7.3,8.3,10.1/rA:23O1NCCCC3C3CC3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s1s6;s9;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20585.inp" -scrdir="/scratch/" chk=000146970.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 000146970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 10 10 10 9 3 5 8 4 11 12 6 13 14 7 15 16 7 9 17 18 19 20 10 21 22 23 1.2341 1.4687 1.4741 1.4616 1.5368 1.0969 1.0986 1.498 1.0974 1.0962 1.5051 1.0979 1.0966 1.3399 1.463 1.0851 1.0956 1.096 1.0956 1.5089 1.0937 1.0946 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 2 4 4 11 3 3 3 6 6 13 2 2 2 7 7 15 4 4 7 5 5 6 2 2 2 18 18 19 1 1 6 9 9 9 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 5 8 8 4 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 7 9 9 6 17 17 18 19 20 19 20 20 6 10 10 21 22 23 22 23 23 110.9742 111.0748 110.6566 110.3562 110.4189 110.7305 108.1296 109.9558 107.164 112.2575 109.5741 108.2998 108.5821 110.6966 107.3078 113.7676 111.0602 108.4633 107.8643 107.9935 107.4704 122.3202 119.211 118.4567 121.3452 115.9354 122.7011 110.5534 112.207 110.5133 108.3867 106.6754 108.3114 120.702 121.1685 118.1283 111.2401 108.7856 110.0658 107.1107 110.7376 108.8059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 3 3 3 8 8 8 3 3 3 5 5 5 2 2 2 11 11 11 12 12 12 3 3 13 13 14 14 2 2 15 15 16 16 4 4 9 9 4 4 7 7 1 1 1 6 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 4 11 12 4 11 12 7 15 16 7 15 16 18 19 20 18 19 20 6 13 14 6 13 14 6 13 14 7 9 7 9 7 9 6 17 6 17 6 17 5 17 5 17 1 10 1 10 21 22 23 21 22 23 -62.5909 177.9193 59.3912 173.863 54.3731 -64.1549 47.0263 -74.8954 167.2176 170.8118 48.89 -68.9969 -178.0559 60.8177 -60.1843 58.2165 -62.9099 176.0881 45.1556 -75.5722 167.6734 166.0223 45.2945 -71.4599 -77.2825 161.9897 45.2354 -13.7149 165.0034 107.5836 -73.6981 -134.8657 43.8526 -14.8587 166.6599 108.8159 -69.6655 -135.3145 46.2041 -1.5328 176.8442 179.7396 -1.8833 -28.3762 151.2339 150.3918 -29.9981 141.7879 24.0368 -95.0904 -37.8204 -155.5714 85.3013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18777 LenC2= 3600 LenP2D= 12834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.51D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00394 0.00723 0.00807 0.00893 0.01409 0.01459 0.01790 0.02135 0.03315 0.03720 0.04421 0.04660 0.05487 0.06005 0.06645 0.07074 0.07126 0.07346 0.07534 0.08502 0.08854 0.09169 0.10099 0.10358 0.12211 0.15443 0.15874 0.16007 0.16057 0.16060 0.16096 0.16180 0.16512 0.18046 0.20331 0.22986 0.25095 0.25265 0.27618 0.29423 0.31018 0.31527 0.32596 0.33598 0.33842 0.33884 0.33994 0.34032 0.34107 0.34158 0.34172 0.34199 0.34280 0.34384 0.34507 0.34641 0.35125 0.36500 0.36734 0.39723 0.58165 0.87034 RFO step: Lambda=-3.86575304D-08. 1 2 0.00100974 0.00000075 0.00000082 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.39929 2.80029 2.78428 2.78222 2.90831 2.08882 2.11922 2.87162 2.09092 2.08878 2.85072 2.13083 2.09807 2.58430 2.82774 2.07392 2.08920 2.11727 2.08681 2.89056 2.08889 2.07996 2.08956 1.96333 1.98680 1.96013 1.92564 1.88669 1.94830 1.91988 1.91068 1.87175 1.93822 1.91454 1.93740 1.90786 1.90818 1.85568 1.97649 1.95692 1.90012 1.87778 1.90641 1.84080 2.10285 2.04824 2.13205 2.15276 2.02101 2.10939 1.91573 1.98154 1.91360 1.88171 1.88285 1.88560 2.09203 2.09757 2.09357 1.94080 1.89603 1.94220 1.90379 1.87944 1.90094 -1.09990 3.08328 1.02877 2.92832 0.82832 -1.22620 0.72419 -1.40478 2.84841 2.99289 0.86392 -1.16607 -3.05233 1.12365 -0.98701 0.97427 -1.13292 3.03960 0.87035 -1.24047 2.99707 2.95029 0.83947 -1.20617 -1.28037 2.89199 0.84635 -0.32840 2.80341 1.78635 -1.36502 -2.47208 0.65973 -0.16133 2.98632 2.01128 -1.12426 -2.28202 0.86563 -0.02670 3.10854 3.12515 -0.02279 -0.02034 3.11632 3.11130 -0.03523 2.09643 0.00112 -2.09152 -1.04021 -3.13552 1.05502 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00005 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00005 0.00007 0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00005 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00017 -0.00015 0.00002 -0.00011 0.00005 -0.00008 0.00005 0.00008 0.00002 0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00007 -0.00001 0.00007 -0.00011 0.00009 0.00003 0.00004 -0.00001 -0.00003 -0.00008 0.00009 -0.00001 -0.00006 -0.00002 0.00005 0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00007 -0.00015 -0.00007 0.00012 -0.00038 -0.00040 -0.00041 -0.00012 -0.00014 -0.00015 0.00064 0.00083 0.00076 0.00030 0.00050 0.00042 -0.00044 -0.00041 -0.00047 -0.00009 -0.00006 -0.00011 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00013 0.00009 0.00010 0.00011 0.00040 0.00017 0.00046 0.00016 0.00045 -0.00054 -0.00058 -0.00067 -0.00071 -0.00065 -0.00069 0.00014 0.00018 -0.00017 -0.00012 -0.00003 -0.00009 0.00027 0.00021 -0.00212 -0.00196 -0.00216 -0.00206 -0.00189 -0.00210 0.00000 0.00014 -0.00004 0.00006 0.00005 -0.00002 -0.00002 -0.00003 -0.00004 0.00003 0.00009 0.00001 -0.00006 0.00002 -0.00005 -0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00024 -0.00002 -0.00012 0.00014 0.00004 -0.00007 -0.00009 -0.00001 -0.00001 0.00005 -0.00011 0.00004 -0.00009 0.00011 0.00000 -0.00004 -0.00005 -0.00005 0.00003 0.00004 0.00007 -0.00001 -0.00006 0.00007 0.00003 -0.00008 0.00005 0.00012 0.00003 -0.00009 0.00001 -0.00006 0.00000 0.00004 -0.00015 0.00011 0.00010 -0.00006 0.00006 -0.00019 0.00009 0.00001 -0.00014 -0.00013 -0.00011 0.00026 0.00027 0.00030 0.00062 0.00065 0.00061 0.00027 0.00030 0.00027 -0.00055 -0.00067 -0.00062 -0.00009 -0.00021 -0.00015 -0.00034 -0.00019 -0.00014 -0.00026 -0.00011 -0.00006 -0.00034 -0.00019 -0.00014 0.00041 0.00057 0.00025 0.00040 0.00026 0.00041 -0.00074 -0.00050 -0.00080 -0.00056 -0.00068 -0.00044 0.00015 -0.00010 -0.00001 -0.00026 0.00002 -0.00007 0.00018 0.00009 -0.00058 -0.00036 -0.00036 -0.00048 -0.00026 -0.00027 -0.00002 0.00018 0.00003 0.00008 0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00011 0.00002 -0.00009 0.00000 -0.00009 -0.00003 0.00000 -0.00005 -0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00041 -0.00017 -0.00010 0.00002 0.00009 -0.00015 -0.00005 0.00007 0.00001 0.00007 -0.00008 -0.00001 -0.00009 0.00010 -0.00001 -0.00010 -0.00006 0.00002 -0.00008 0.00013 0.00011 0.00003 -0.00006 0.00004 -0.00005 0.00001 0.00003 0.00005 0.00001 -0.00005 0.00003 -0.00008 0.00002 0.00001 -0.00014 0.00013 0.00010 -0.00004 0.00013 -0.00034 0.00002 0.00013 -0.00052 -0.00054 -0.00052 0.00014 0.00013 0.00014 0.00126 0.00148 0.00137 0.00057 0.00080 0.00069 -0.00099 -0.00108 -0.00108 -0.00018 -0.00026 -0.00027 -0.00033 -0.00022 -0.00016 -0.00023 -0.00012 -0.00006 -0.00020 -0.00009 -0.00004 0.00052 0.00097 0.00042 0.00086 0.00041 0.00086 -0.00127 -0.00107 -0.00148 -0.00128 -0.00133 -0.00113 0.00029 0.00008 -0.00018 -0.00039 0.00000 -0.00016 0.00046 0.00029 -0.00270 -0.00231 -0.00252 -0.00254 -0.00215 -0.00236 2.39927 2.80047 2.78430 2.78230 2.90832 2.08879 2.11918 2.87160 2.09090 2.08878 2.85083 2.13085 2.09797 2.58431 2.82764 2.07389 2.08919 2.11722 2.08680 2.89053 2.08890 2.07998 2.08953 1.96292 1.98663 1.96003 1.92566 1.88678 1.94815 1.91983 1.91075 1.87176 1.93829 1.91446 1.93740 1.90777 1.90828 1.85567 1.97639 1.95686 1.90014 1.87771 1.90654 1.84091 2.10287 2.04818 2.13209 2.15272 2.02103 2.10942 1.91579 1.98155 1.91355 1.88174 1.88277 1.88563 2.09204 2.09743 2.09370 1.94090 1.89599 1.94233 1.90345 1.87946 1.90107 -1.10042 3.08275 1.02825 2.92847 0.82845 -1.22605 0.72545 -1.40330 2.84978 2.99347 0.86472 -1.16539 -3.05333 1.12257 -0.98809 0.97410 -1.13319 3.03933 0.87002 -1.24070 2.99691 2.95006 0.83935 -1.20623 -1.28058 2.89189 0.84631 -0.32788 2.80438 1.78677 -1.36416 -2.47166 0.66060 -0.16260 2.98524 2.00980 -1.12554 -2.28334 0.86450 -0.02641 3.10862 3.12497 -0.02318 -0.02034 3.11616 3.11176 -0.03494 2.09372 -0.00119 -2.09405 -1.04275 -3.13767 1.05266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.004008 0.001010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.380371e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 10 10 10 9 3 5 8 4 11 12 6 13 14 7 15 16 7 9 17 18 19 20 10 21 22 23 1.2696 1.4818 1.4734 1.4723 1.539 1.1054 1.1214 1.5196 1.1065 1.1053 1.5085 1.1276 1.1102 1.3676 1.4964 1.0975 1.1056 1.1204 1.1043 1.5296 1.1054 1.1007 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 5 2 2 2 4 4 11 3 3 3 6 6 13 2 2 2 7 7 15 4 4 7 5 5 6 2 2 2 18 18 19 1 1 6 9 9 9 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 5 8 8 4 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 7 9 9 6 17 17 18 19 20 19 20 20 6 10 10 21 22 23 22 23 23 112.4905 113.8351 112.3071 110.3308 108.0991 111.6294 110.0011 109.474 107.2432 111.0516 109.695 111.0051 109.3122 109.3307 106.3227 113.2447 112.1235 108.8686 107.5891 109.2295 105.4703 120.4842 117.3556 122.1577 123.3442 115.7956 120.8592 109.7635 113.534 109.6412 107.8138 107.8793 108.0371 119.8644 120.1821 119.9529 111.1997 108.6345 111.2801 109.0793 107.684 108.9157 -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 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 5 5 5 8 8 8 3 3 3 8 8 8 3 3 3 5 5 5 2 2 2 11 11 11 12 12 12 3 3 13 13 14 14 2 2 15 15 16 16 4 4 9 9 4 4 7 7 1 1 1 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 4 11 12 4 11 12 7 15 16 7 15 16 18 19 20 18 19 20 6 13 14 6 13 14 6 13 14 7 9 7 9 7 9 6 17 6 17 6 17 5 17 5 17 1 10 1 10 21 22 23 21 22 -63.0195 176.6591 58.9439 167.7806 47.4592 -70.256 41.4933 -80.4879 163.202 171.4801 49.499 -66.8112 -174.8858 64.3806 -56.5514 55.8218 -64.9118 174.1561 49.8674 -71.0739 171.7195 169.0394 48.0981 -69.1084 -73.36 165.6987 48.4922 -18.8161 160.6235 102.3504 -78.2101 -141.6397 37.7999 -9.2436 171.1034 115.2378 -64.4152 -130.7499 49.5971 -1.53 178.1061 179.058 -1.306 -1.1652 178.5519 178.2644 -2.0186 120.1165 0.0641 -119.8355 -59.5997 -179.652 -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 0 126.0917 AuxInfo=1/0/N:10,8,7,4,5,3,9,6,2,1/CRV:3.3,7.3,8.3,10.1/rA:23O1NCCCC3C3CC3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s1s6;s9;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.052865 0.000000 4.314688 1.468652 0.000000 2.893064 2.467575 1.536800 0.000000 4.790728 1.474106 2.424830 2.924046 0.000000 2.346687 2.822090 2.519835 1.497966 2.481743 0.000000 3.485505 2.495353 2.827736 2.487092 1.505122 1.339939 0.000000 6.444802 1.461564 2.415954 3.773355 2.414380 4.243705 3.771984 0.000000 1.234077 4.277314 3.868961 2.554078 3.816535 1.462999 2.409144 5.706027 0.000000 2.393116 5.118755 5.061593 3.869309 4.367284 2.549196 2.890538 6.528083 1.508853 0.000000 4.976457 2.117621 1.096937 2.148055 3.382184 3.434266 3.870425 2.633083 4.683532 5.929753 0.000000 4.513126 2.122740 1.098576 2.172795 2.683113 2.916164 3.104921 2.715318 4.174739 5.412812 1.766746 0.000000 3.231152 2.844196 2.167046 1.097405 3.511046 2.120350 3.106496 4.123727 2.920439 4.077167 2.383888 3.059714 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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 H 1S 2S 12 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|12 H 1S|2S|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 1.13248 0.85920 0.97396 0.85560 1.28942 1.13347 0.96529 0.37856 0.27370 0.34035 1.15939 0.83088 0.83533 0.73405 0.90829 0.89979 1.21118 0.05731 0.04055 0.38924 1.17430 0.81420 0.73164 0.62108 0.88656 0.83895 0.92217 0.09386 0.09837 0.22752 1.17419 0.81414 0.72496 0.63311 0.87239 0.89928 0.93343 0.07782 0.17238 0.20552 1.17427 0.81414 0.73316 0.63258 0.88507 0.86602 0.91743 0.07807 0.11872 0.17443 1.17435 0.81392 0.75792 0.36646 0.90980 0.92160 0.78392 -0.07956 -0.12993 0.18278 1.17439 0.81396 0.75060 0.56124 0.90731 0.93848 0.75829 0.06253 0.13910 0.24764 1.17425 0.81428 0.73668 0.67282 0.80609 0.95557 0.94005 0.08962 0.23213 0.21258 1.17458 0.81379 0.79480 0.32617 0.93083 0.87127 0.68861 0.10200 0.05740 0.16679 1.17416 0.81424 0.72942 0.69402 0.93135 0.90289 0.92346 0.23237 0.17116 0.20773 0.51990 0.25192 0.51987 0.28379 0.51423 0.24884 0.51082 0.24027 0.51538 0.28535 0.51649 0.24781 0.52101 0.24231 0.51706 0.25661 0.51794 0.29011 0.51655 0.24878 0.51142 0.24752 0.50837 0.23207 0.50922 0.25264 2.6434 2.4513 -0.2628 3.6146 -63.7537 -58.2333 -62.1909 -7.6855 -3.9523 -1.8893 -2.3611 3.1593 -0.7982 -7.6855 -3.9523 -1.8893 19.4592 -0.4516 -0.6601 5.2692 20.7812 6.5693 -9.2185 -2.4607 1.5594 2.4517 -1784.7703 -447.8705 -122.5259 -43.9421 -1.7036 14.7447 -2.4405 6.6808 -0.2457 -381.1281 -317.7325 -94.2995 -9.7444 11.5298 5.0421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,8,7,4,5,3,9,6,2,1/CRV:3.3,7.3,8.3,10.1/rA:23O1NCCCC3C3CC3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s1s6;s9;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.072127 0.000000 4.309911 1.481849 0.000000 2.837887 2.479749 1.539009 0.000000 4.928952 1.473375 2.457048 2.968251 0.000000 2.396501 2.856607 2.521480 1.519597 2.532553 0.000000 3.641493 2.490158 2.810541 2.507561 1.508536 1.367555 0.000000 6.506775 1.472288 2.475236 3.809890 2.446472 4.305067 3.796711 0.000000 1.269649 4.347891 3.879242 2.576444 3.917218 1.496373 2.507530 5.800843 0.000000 2.429919 5.310168 5.121145 3.988273 4.498159 2.620018 2.992989 6.719734 1.529621 0.000000 4.952628 2.106038 1.105354 2.180383 3.394021 3.471090 3.870213 2.619462 4.730227 6.072056 0.000000 4.576229 2.163007 1.121442 2.185622 2.742546 2.883690 3.065983 2.855318 4.129974 5.279090 1.792857 0.000000 3.068139 2.822438 2.177289 1.106466 3.497202 2.155356 3.107798 4.095991 2.985054 4.381633 2.441880 3.092309 0.000000 2.531613 3.440381 2.193138 1.105336 3.918012 2.154751 3.325212 4.651268 2.698955 4.195090 2.594332 2.463422 1.770165 0.000000 5.528249 2.166480 2.927222 3.659890 1.127588 3.205114 2.138968 2.671053 4.498350 4.952907 3.858546 2.778930 4.382141 4.439033 0.000000 5.637677 2.112233 3.389527 3.832940 1.110249 3.295900 2.147455 2.747775 4.562057 4.929130 4.198779 3.801901 4.137269 4.859496 1.781002 0.000000 4.004563 3.470561 3.891153 3.516529 2.218335 2.148096 1.097471 4.655966 2.746304 2.619890 4.961611 4.030683 4.075071 4.231994 2.574617 2.502674 0.000000 7.142271 2.119117 3.421527 4.582273 2.670757 4.853104 4.122832 1.105555 6.325976 7.079136 3.627940 3.857145 4.755250 5.526511 2.922427 2.505875 4.820186 0.000000 6.919138 2.177219 2.833928 4.290101 2.805502 4.723468 4.150772 1.120413 6.195015 7.063536 3.034586 2.763785 4.796917 4.982358 2.560933 3.253622 4.933534 1.798739 0.000000 6.862432 2.116618 2.707345 4.049561 3.396097 4.862077 4.602074 1.104291 6.325455 7.397665 2.377467 3.216659 4.152246 4.795679 3.721629 3.704503 5.548711 1.786434 1.800271 0.000000 3.161433 5.304404 5.395605 4.338243 4.403382 2.924765 2.991482 6.683663 2.187351 1.105392 6.343148 5.704712 4.557380 4.772320 4.975556 4.586372 2.453646 6.879588 7.135517 7.391272 0.000000 2.520223 6.308128 5.989234 4.727316 5.575929 3.518778 4.067774 7.740054 2.151077 1.100668 6.876574 6.134146 5.040753 4.745512 6.027256 6.016023 3.714946 8.134789 8.088499 8.364319 1.796875 0.000000 3.161077 5.402420 5.253984 4.357479 4.407322 2.932029 2.979283 6.716106 2.188632 1.105747 6.284645 5.202767 4.961739 4.550003 4.612976 4.881285 2.397082 7.072543 6.897659 7.498057 1.785258 1.795336 0.000000 3.1636265 0.7465485 0.6218836 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= 124 125 125 125 125 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 3741 NPrTT= 18777 LenC2= 3587 LenP2D= 12751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.55D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.770101932266 -441.847479312235 -0.077377379969 -441.916055570713 -0.068576258478 -441.417005071138 0.499050499575 -441.945443732272 -0.528438661133 -441.992969993171 -0.047526260899 -441.993811071356 -0.000841078185 -441.993879003711 -0.000067932355 -441.993886876796 -0.000007873085 -441.993952737306 -0.000065860510 -441.993952674774 0.000000062533 -441.993952870147 -0.000000195373 -441.993952886299 -0.000000016153 -441.993952905114 -0.000000018814 -441.993952905689 -0.000000000575 -441.993952905731 -0.000000000042 -441.993952905729 0.000000000001 -441.993952906 17 4.403922279146e+02 -2.101109508229e+03 6.829412065032e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04000674e+00 9.64407007e-01 -1.03375878e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026552082 -0.041699755 -0.009284338 -0.001309415 0.000812629 0.004239151 -0.010037119 -0.001589637 0.009646533 0.007442936 -0.004226282 -0.003645568 -0.005424339 -0.000783248 0.009625685 -0.000611862 -0.005732999 0.003406774 0.025231072 0.010023774 -0.001890412 0.002886612 0.001915096 0.009718531 0.006483674 0.021292644 0.006624487 -0.006765021 0.000799941 0.008610428 0.005700111 -0.001827651 0.002810561 -0.000001058 -0.001961403 -0.014424888 -0.000189949 -0.002544553 0.005694191 -0.006702683 -0.003670006 -0.001610521 0.005903851 0.004216884 -0.015193172 0.004148938 0.006683511 0.002237139 -0.004575802 0.005771341 -0.000266888 0.001525589 0.006262703 0.001358957 0.005364499 -0.000691552 -0.014193573 0.001311223 -0.005372493 0.002474869 0.003860868 0.006330402 0.000886445 -0.006297892 -0.001393193 -0.002345134 -0.001392152 0.007383847 -0.004479257 0.041699755 0.009135260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -442.005034778326 -442.005073256515 -0.000038478189 -442.005222688708 -0.000149432193 -442.005222477729 0.000000210978 -442.005222882656 -0.000000404926 -442.005222909801 -0.000000027145 -442.005222939230 -0.000000029429 -442.005222940648 -0.000000001417 -442.005222940982 -0.000000000334 -442.005222940993 -0.000000000011 -442.005222940996 -0.000000000004 -442.005222941 11 4.397602262858e+02 -2.086016007506e+03 6.758081498305e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -18.746371 -13.993763 -9.983168 -9.935882 -9.922402 -9.920984 -9.916890 -9.915738 -9.896183 -9.893075 -0.939267 -0.849450 -0.742684 -0.690672 -0.672648 -0.633270 -0.576709 -0.565498 -0.507840 -0.459995 -0.432810 -0.425671 -0.413856 -0.397179 -0.393615 -0.384602 -0.364221 -0.359778 -0.354956 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|12 H 1S|2S|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 1.13255 0.85915 0.97668 0.86953 1.29337 1.12009 0.94661 0.39840 0.27378 0.35735 1.15937 0.83096 0.83110 0.72458 0.89900 0.89473 1.22642 0.05847 0.04455 0.41006 1.17434 0.81423 0.73026 0.63600 0.88283 0.83742 0.90538 0.09578 0.11286 0.21202 1.17423 0.81417 0.72386 0.64407 0.87173 0.88999 0.92587 0.07616 0.15966 0.20456 1.17430 0.81418 0.73121 0.65078 0.87603 0.85152 0.92085 0.07649 0.10436 0.18571 1.17443 0.81395 0.75509 0.41655 0.89089 0.91301 0.77115 -0.07508 -0.15194 0.20371 1.17444 0.81396 0.75124 0.58803 0.90462 0.94063 0.73222 0.04717 0.13273 0.25136 1.17429 0.81433 0.73498 0.68255 0.79715 0.95026 0.92900 0.08863 0.22944 0.21575 1.17467 0.81385 0.79354 0.35771 0.91354 0.86727 0.66642 0.08078 0.04495 0.17875 1.17420 0.81426 0.72653 0.71263 0.92004 0.89516 0.92002 0.23765 0.17943 0.20271 0.51631 0.26358 0.51077 0.29897 0.50924 0.25134 0.50706 0.25277 0.50340 0.30454 0.51040 0.25288 0.51597 0.25510 0.51307 0.26516 0.50860 0.30286 0.51305 0.25642 0.50541 0.25813 0.50584 0.23548 0.50573 0.26165 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C H H H H H H H H H H H H H -0.227512 -0.079229 -0.401120 -0.484304 -0.385436 0.288232 -0.336393 -0.616387 0.108528 -0.782639 0.220113 0.190260 0.239420 0.240164 0.192061 0.236720 0.228924 0.221769 0.188540 0.230527 0.236456 0.258684 0.232621 0.00000 1.05132791e+00 1.13109961e+00 -5.27037443e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6722 2.8750 -1.3396 4.1474 -63.2305 -58.6996 -62.7141 -7.8819 0.1318 0.7740 -1.6824 2.8484 -1.1660 -7.8819 0.1318 0.7740 15.1378 3.0481 -15.2494 6.6463 22.9271 -10.7598 -8.5304 -0.9717 -4.3758 -3.4537 -1830.3279 -469.0419 -118.7493 -48.6534 71.1533 9.6693 17.9033 45.3147 11.8010 -397.3889 -334.9556 -97.5606 15.8795 27.5707 6.0255 0 -442.0052229 3.038E-9 1.941E-5 -1.2508309,2.1177292,-0.8668983,-5.8600284,0.0980095,0.5754379 C01 [X(C8H13N1O1)] 1.0513279 1.1310996 -0.5270374 @ -0.000003280 0.000027506 0.000005211 0.000016258 0.000026207 0.000047004 0.000001227 -0.000020646 -0.000041516 -0.000035535 0.000004902 0.000001580 0.000041920 0.000022040 0.000000362 -0.000040693 -0.000029290 -0.000024326 -0.000039163 0.000009721 0.000022233 -0.000000488 0.000009601 -0.000037869 0.000053779 -0.000014940 -0.000009525 0.000030573 -0.000012546 0.000003387 -0.000013801 0.000000269 -0.000005455 0.000006061 0.000008209 0.000013666 0.000006953 0.000004934 -0.000007409 0.000013858 -0.000003190 -0.000001259 -0.000010767 -0.000013620 -0.000004746 -0.000005833 -0.000014540 -0.000014671 0.000016987 -0.000007080 0.000001957 0.000009045 -0.000002905 -0.000002318 -0.000005062 -0.000002181 0.000013235 0.000003281 0.000010274 0.000003571 -0.000042825 0.000003473 0.000002846 -0.000007724 0.000005837 0.000027114 0.000005229 -0.000012036 0.000006926 126.0917 AuxInfo=1/0/N:10,8,7,4,5,3,9,6,2,1/CRV:3.3,7.3,8.3,10.1/rA:23O1NCCCC3C3CC3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s1s6;s9;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000146970 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:10,8,7,4,5,3,9,6,2,1/CRV:3.3,7.3,8.3,10.1/rA:23O1NCCCC3C3CC3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s1s6;s9;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21195.inp" -scrdir="/scratch/" chk=000146970-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 000146970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000162 0.000046 0.018498 0.007212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.679307e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 528.4423831322 126 292 126 38 38 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,8,7,4,5,3,9,6,2,1/CRV:3.3,7.3,8.3,10.1/rA:23O1NCCCC3C3CC3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s1s6;s9;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.072128 0.000000 4.309911 1.481850 0.000000 2.837887 2.479749 1.539009 0.000000 4.928952 1.473375 2.457048 2.968251 0.000000 2.396501 2.856607 2.521481 1.519598 2.532553 0.000000 3.641493 2.490159 2.810542 2.507561 1.508536 1.367555 0.000000 6.506775 1.472288 2.475236 3.809890 2.446472 4.305067 3.796711 0.000000 1.269649 4.347891 3.879242 2.576444 3.917217 1.496373 2.507530 5.800843 0.000000 2.429919 5.310168 5.121145 3.988272 4.498158 2.620017 2.992989 6.719733 1.529620 0.000000 4.952628 2.106038 1.105354 2.180383 3.394022 3.471091 3.870214 2.619462 4.730228 6.072056 0.000000 4.576229 2.163007 1.121441 2.185621 2.742546 2.883690 3.065983 2.855317 4.129974 5.279090 1.792857 0.000000 3.068139 2.822439 2.177289 1.106466 3.497202 2.155357 3.107798 4.095991 2.985054 4.381632 2.441880 3.092308 0.000000 2.531613 3.440381 2.193138 1.105336 3.918012 2.154751 3.325212 4.651268 2.698956 4.195090 2.594332 2.463421 1.770165 0.000000 5.528249 2.166481 2.927223 3.659890 1.127588 3.205115 2.138969 2.671053 4.498350 4.952907 3.858547 2.778930 4.382141 4.439033 0.000000 5.637677 2.112233 3.389527 3.832940 1.110249 3.295900 2.147456 2.747775 4.562057 4.929130 4.198779 3.801901 4.137269 4.859496 1.781003 0.000000 4.004563 3.470562 3.891153 3.516529 2.218335 2.148095 1.097470 4.655967 2.746304 2.619889 4.961611 4.030684 4.075071 4.231994 2.574618 2.502675 0.000000 7.142271 2.119117 3.421528 4.582274 2.670758 4.853104 4.122832 1.105555 6.325977 7.079136 3.627941 3.857145 4.755251 5.526512 2.922427 2.505875 4.820187 0.000000 6.919138 2.177219 2.833928 4.290101 2.805502 4.723468 4.150772 1.120413 6.195015 7.063536 3.034586 2.763784 4.796917 4.982358 2.560933 3.253622 4.933534 1.798739 0.000000 6.862433 2.116618 2.707345 4.049561 3.396098 4.862078 4.602075 1.104291 6.325455 7.397665 2.377467 3.216659 4.152246 4.795679 3.721630 3.704503 5.548711 1.786434 1.800271 0.000000 3.161433 5.304405 5.395606 4.338243 4.403382 2.924765 2.991482 6.683663 2.187351 1.105391 6.343149 5.704713 4.557380 4.772320 4.975556 4.586372 2.453646 6.879589 7.135517 7.391273 0.000000 2.520224 6.308128 5.989234 4.727316 5.575929 3.518777 4.067775 7.740055 2.151077 1.100669 6.876574 6.134147 5.040753 4.745513 6.027256 6.016024 3.714946 8.134790 8.088500 8.364319 1.796875 0.000000 3.161077 5.402421 5.253985 4.357479 4.407322 2.932028 2.979283 6.716106 2.188632 1.105747 6.284645 5.202768 4.961739 4.550003 4.612976 4.881285 2.397081 7.072543 6.897659 7.498057 1.785257 1.795337 0.000000 C8H13NO 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 0 126.0917 AuxInfo=1/0/N:10,8,7,4,5,3,9,6,2,1/CRV:3.3,7.3,8.3,10.1/rA:23O1NCCCC3C3CC3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s1s6;s9;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.1636259 0.7465485 0.6218836 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= 3741 NPrTT= 18777 LenC2= 3587 LenP2D= 12751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.55D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.788101293305 -441.859759242960 -0.071657949655 -441.907136800470 -0.047377557510 -441.550765792971 0.356371007499 -441.975111831517 -0.424346038546 -442.004680167754 -0.029568336238 -442.005109912737 -0.000429744983 -442.005120264560 -0.000010351823 -442.005134031874 -0.000013767314 -442.005245686946 -0.000111655072 -442.005245188846 0.000000498101 -442.005245867295 -0.000000678450 -442.005245874018 -0.000000006723 -442.005245883059 -0.000000009041 -442.005245883224 -0.000000000165 -442.005245883270 -0.000000000046 -442.005245883278 -0.000000000008 -442.005245883 17 4.397601118897e+02 -2.086015718199e+03 6.758079772942e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33086935. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.64D-15 1.39D-09 XBig12= 2.05D+02 9.37D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.64D-15 1.39D-09 XBig12= 4.36D+01 1.15D+00. 69 vectors produced by pass 2 Test12= 4.64D-15 1.39D-09 XBig12= 9.19D-02 4.26D-02. 69 vectors produced by pass 3 Test12= 4.64D-15 1.39D-09 XBig12= 2.49D-05 7.03D-04. 32 vectors produced by pass 4 Test12= 4.64D-15 1.39D-09 XBig12= 1.79D-09 4.04D-06. 3 vectors produced by pass 5 Test12= 4.64D-15 1.39D-09 XBig12= 9.60D-14 4.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.73D-15 Solved reduced A of dimension 311 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.195 -10.076 100.788 -1.041 1.452 64.279 193.963 -56.630 211.483 -3.551 6.992 107.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT691.800S 2017-07-20T11:28:10.000+02:00 -18.74637 -13.99376 -9.98317 -9.93588 -9.92241 -9.92099 -9.91690 -9.91574 -9.89618 -9.89308 -0.93927 -0.84945 -0.74269 -0.69068 -0.67265 -0.63327 -0.57671 -0.56550 -0.50784 -0.46000 -0.43281 -0.42567 -0.41386 -0.39718 -0.39362 -0.38460 -0.36422 -0.35978 -0.35496 -0.33999 -0.33421 -0.32663 -0.30419 -0.29931 -0.29240 -0.22833 -0.19483 -0.16613 -0.08781 0.02118 0.07166 0.08393 0.09452 0.10521 0.11701 0.12341 0.13056 0.13605 0.14913 0.15264 0.16268 0.16657 0.16793 0.17639 0.18753 0.19561 0.20915 0.21479 0.21942 0.22652 0.24564 0.25197 0.26090 0.26492 0.29404 0.30315 0.30948 0.31717 0.33161 0.34388 0.35433 0.36282 0.37112 0.38029 0.38886 0.40215 0.40649 0.45902 0.47265 0.48738 0.49557 0.52127 0.52967 0.54663 0.57846 0.59546 0.64460 0.67497 0.73801 0.75366 0.79095 0.80627 0.83857 0.86990 0.88539 0.89963 0.93185 0.95462 0.96143 1.00741 1.01897 1.05282 1.06133 1.06982 1.09277 1.11056 1.12812 1.14405 1.16744 1.18819 1.22974 1.32439 1.36769 1.42856 1.53965 1.65985 22.36807 22.53163 22.56431 22.58514 22.60644 22.62985 22.68191 22.72296 31.52487 41.54542 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C H H H H H H H H H H H H H -0.227507 -0.079153 -0.401241 -0.484365 -0.385452 0.288167 -0.336335 -0.616406 0.108546 -0.782650 0.220134 0.190289 0.239469 0.240192 0.192068 0.236720 0.228912 0.221772 0.188548 0.230535 0.236456 0.258680 0.232623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.227507 -0.079153 0.009182 -0.004705 0.043336 0.288167 -0.107423 0.024449 0.108546 -0.054892 0.00000 -1.05961106e+00 1.18636008e+00 3.63383295e-01 1.24194903e+02 -1.00760573e+01 1.00787590e+02 -1.04104374e+00 1.45240536e+00 6.42790676e+01 -8.3069 -0.0007 -0.0006 -0.0004 3.6471 14.1743 71.6149 73.8175 115.0714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.6057 73.7873 115.0587 172.6482 188.4753 213.1978 240.1060 299.6220 313.9912 348.1017 398.3219 448.5859 505.3108 544.0045 602.3160 639.7782 738.0183 778.2485 814.2969 907.9744 954.0820 961.9464 983.1977 1013.6323 1022.2318 1048.2488 1077.6262 1086.4338 1113.4424 1149.3800 1181.0165 1200.6203 1239.0329 1268.1981 1290.1120 1311.4924 1339.5675 1366.1664 1370.8791 1386.3225 1432.2593 1446.3695 1449.0401 1450.2663 1464.4175 1464.7856 1476.9530 1481.8956 1576.9124 1655.2895 2775.0267 2839.9666 2855.7248 2970.4697 2987.7135 2999.5770 3016.6481 3037.7725 3057.5591 3074.3620 3076.6535 3122.6830 3127.6744 4.1928 3.0073 1.0463 2.8196 2.4842 1.7491 1.3393 2.5573 3.7838 2.4093 2.2670 3.1976 3.3028 4.7330 2.4675 3.6800 4.7354 1.8996 1.2359 2.5675 2.3996 2.0682 1.8326 2.4741 1.7278 1.8988 1.8537 1.5975 1.3343 2.1463 1.1601 1.5430 2.2298 2.2495 1.7811 1.3328 1.4699 1.3533 1.5280 2.1129 1.1603 1.0977 1.0837 1.0983 1.0500 1.0554 1.0892 1.0667 7.5628 6.8296 1.0716 1.0680 1.0605 1.0822 1.0371 1.0624 1.0725 1.0876 1.0992 1.0974 1.1005 1.0989 1.0910 0.0127 0.0096 0.0082 0.0495 0.0520 0.0468 0.0455 0.1353 0.2198 0.1720 0.2119 0.3791 0.4969 0.8253 0.5274 0.8875 1.5196 0.6779 0.4828 1.2471 1.2870 1.1276 1.0438 1.4977 1.0637 1.2293 1.2683 1.1110 0.9746 1.6706 0.9533 1.3104 2.0169 2.1316 1.7466 1.3506 1.5541 1.4881 1.6919 2.3925 1.4024 1.3530 1.3406 1.3610 1.3267 1.3341 1.3999 1.3801 11.0803 11.0254 4.8619 5.0750 5.0955 5.6261 5.4542 5.6318 5.7505 5.9135 6.0543 6.1112 6.1378 6.3134 6.2880 3.8791 0.4823 0.1888 2.3284 5.8010 0.9220 2.3148 8.1941 3.4250 1.6578 0.2971 1.3270 1.8846 5.2345 6.3475 8.3964 8.2132 0.3378 16.0914 4.7253 45.0633 5.6301 4.0316 14.4715 3.0514 4.0416 5.3415 25.7976 10.5549 14.2147 2.0105 7.1047 49.2440 105.0942 31.2389 2.5700 0.1603 38.1111 1.2155 30.6114 0.7834 10.8499 12.8383 37.5007 16.5705 18.6209 11.7383 10.0764 156.6484 57.1731 79.1583 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