Gaussian 09 GINC-KIMIK2133 CBGUSER 000074688 EM64L-G09RevD.01 6-Jun-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 166.11249999999995 0 1 AuxInfo=1/0/N:12,10,8,13,9,7,5,11,4,6,3,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22OO1NC3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s4;s6;s1s9;s10s11;s2s8;s7;s3;s8;s8;s9;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3018.inp" -scrdir="/scratch/" chk=000074688.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 10 10 11 12 13 11 22 13 6 7 15 5 6 9 7 8 10 14 13 16 17 11 18 12 19 12 20 21 1.363 0.9726 1.2265 1.3768 1.369 1.0107 1.4231 1.3966 1.4091 1.3759 1.4766 1.3994 1.0812 1.5164 1.0954 1.0962 1.3996 1.0866 1.3977 1.0849 1.3936 1.0877 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 7 5 5 6 4 4 7 3 3 4 3 3 5 5 5 5 13 13 16 4 4 11 6 6 12 1 1 9 10 10 11 2 2 8 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 7 15 15 6 9 9 7 8 8 4 10 10 5 14 14 13 16 17 16 17 17 11 18 18 12 19 19 9 12 12 11 20 20 8 21 21 108.9325 110.1792 124.8581 124.9627 107.0647 134.1648 118.7705 107.7131 126.5541 125.7328 107.1124 130.2244 122.6633 107.9307 120.4593 131.61 113.3342 111.0391 110.325 107.5581 107.1708 107.1379 119.196 120.2341 120.5699 117.5459 121.464 120.9901 119.5161 119.7019 120.782 121.0423 119.0425 119.9151 124.5519 120.5387 114.906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 7 7 15 15 6 6 15 15 6 6 9 9 5 5 9 9 5 5 6 6 4 4 8 8 4 4 4 7 7 7 3 3 4 4 5 5 16 16 17 17 4 4 18 18 6 6 19 19 1 1 9 9 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 9 12 4 10 4 10 5 14 5 14 7 8 7 8 3 10 3 10 11 18 11 18 3 14 3 14 13 16 17 13 16 17 12 19 12 19 2 21 2 21 2 21 1 12 1 12 11 20 11 20 10 20 10 20 0.0231 179.9806 0.0057 179.9981 -179.9935 -0.0011 -0.0098 -179.9544 179.9893 0.0448 -0.0064 179.9719 -179.9998 -0.0215 0.0005 -179.9926 179.9951 0.002 179.9998 0.056 0.0071 -179.9367 0.0099 179.946 -179.9687 -0.0326 -89.9679 31.2261 149.8566 90.0066 -148.7994 -30.1689 -179.9979 0.0062 -0.0065 179.9976 3.3524 -177.3265 -119.7805 59.5407 125.3054 -55.3734 179.9454 -0.0115 -0.111 179.9321 0.002 -179.9845 179.9979 0.0114 -179.9499 0.0365 0.007 179.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4376 LenP2D= 15544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.94D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00143 0.01619 0.01760 0.01945 0.02044 0.02053 0.02056 0.02098 0.02107 0.02134 0.02140 0.02148 0.02241 0.02342 0.03530 0.03811 0.05204 0.06096 0.10597 0.13987 0.14305 0.15235 0.15987 0.16004 0.16020 0.16038 0.16693 0.20087 0.22104 0.22313 0.22742 0.23994 0.24300 0.24575 0.24884 0.26629 0.30578 0.33241 0.33908 0.34052 0.35096 0.35127 0.35176 0.35416 0.36045 0.38736 0.40426 0.41235 0.41619 0.44660 0.45423 0.45889 0.46610 0.47707 0.48960 0.50761 0.52444 0.53062 0.91602 RFO step: Lambda=-2.62362896D-09. 1 2 3 0.00144436 0.00000164 0.00000000 0.00000127 0.00000005 0.00000005 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 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 2.67071 1.86888 2.36231 2.65057 2.64324 1.92179 2.74385 2.71738 2.68548 2.63916 2.83741 2.66927 2.05769 2.89364 2.10447 2.09881 2.66051 2.07388 2.65619 2.06996 2.69447 2.06680 2.12510 1.92814 1.90365 2.18926 2.19027 1.87316 2.32936 2.08066 1.86216 2.21836 2.20264 1.87105 2.28033 2.13180 1.91473 2.11379 2.25466 2.04287 1.94756 1.93893 1.84578 1.85045 1.82210 2.06483 2.10997 2.10815 2.05826 2.12563 2.09929 2.14226 2.01293 2.12799 2.10280 2.11697 2.06338 2.20743 2.10506 1.97070 0.04891 -3.09007 0.00432 -3.13513 -3.13599 0.00774 -0.00118 -3.14027 3.13913 0.00004 0.00502 -3.12944 -3.13952 0.00921 -0.00573 3.13394 3.13831 -0.00520 -3.13559 0.02897 0.00278 -3.11584 -0.00242 3.13641 3.13212 -0.01224 -1.20256 0.92671 2.95226 1.94750 -2.20641 -0.18086 3.14124 -0.00315 0.00206 3.14085 -0.03001 3.10881 -2.21130 0.92752 2.14368 -1.00068 -3.13624 0.00257 -0.01759 3.12122 0.00335 3.13673 -3.13548 -0.00210 3.13320 -0.00043 -0.00580 -3.13943 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00008 -0.00008 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00013 -0.00006 -0.00004 -0.00014 0.00008 0.00002 -0.00001 -0.00006 0.00007 -0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00004 0.00033 0.00032 -0.00002 0.00004 0.00002 0.00007 0.00006 -0.00013 0.00002 -0.00017 0.00006 0.00042 0.00005 0.00041 -0.00003 -0.00007 -0.00002 -0.00007 0.00005 0.00024 0.00004 0.00023 -0.00007 0.00014 -0.00042 -0.00021 0.00197 0.00183 0.00179 0.00239 0.00225 0.00221 -0.00003 -0.00005 0.00003 0.00001 0.00105 0.00080 0.00115 0.00090 0.00116 0.00091 0.00000 0.00001 -0.00019 -0.00018 0.00002 -0.00001 0.00005 0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00043 0.00045 0.00005 0.00000 0.00009 0.00005 -0.00010 -0.00001 -0.00015 -0.00006 -0.00008 0.00011 -0.00001 0.00018 0.00002 0.00006 -0.00004 0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00011 0.00001 -0.00008 -0.00018 0.00013 0.00012 0.00012 0.00036 0.00035 0.00035 0.00001 0.00003 -0.00004 -0.00002 -0.00002 -0.00006 -0.00001 -0.00004 0.00000 -0.00004 -0.00003 -0.00004 -0.00003 -0.00005 0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00002 0.00004 0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00011 -0.00009 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00019 -0.00008 -0.00004 -0.00017 0.00005 0.00003 0.00000 -0.00008 0.00008 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00004 0.00076 0.00077 0.00003 0.00004 0.00011 0.00013 -0.00005 -0.00014 -0.00013 -0.00023 -0.00003 0.00052 0.00004 0.00059 0.00000 -0.00001 -0.00006 -0.00007 0.00001 0.00020 0.00008 0.00028 0.00004 0.00015 -0.00050 -0.00039 0.00210 0.00195 0.00191 0.00275 0.00260 0.00256 -0.00002 -0.00002 0.00000 -0.00001 0.00103 0.00074 0.00114 0.00086 0.00115 0.00087 -0.00003 -0.00003 -0.00023 -0.00023 0.00006 0.00001 0.00006 0.00002 -0.00004 0.00001 -0.00004 0.00001 2.67074 1.86888 2.36232 2.65059 2.64324 1.92179 2.74388 2.71736 2.68550 2.63918 2.83744 2.66930 2.05770 2.89360 2.10449 2.09879 2.66050 2.07386 2.65618 2.06996 2.69448 2.06680 2.12510 1.92810 1.90366 2.18925 2.19028 1.87318 2.32935 2.08065 1.86215 2.21847 2.20255 1.87105 2.28031 2.13182 1.91473 2.11379 2.25466 2.04306 1.94748 1.93889 1.84562 1.85051 1.82213 2.06483 2.10989 2.10823 2.05825 2.12561 2.09932 2.14225 2.01292 2.12801 2.10280 2.11696 2.06339 2.20747 2.10506 1.97065 0.04967 -3.08930 0.00435 -3.13509 -3.13588 0.00787 -0.00122 -3.14041 3.13900 -0.00019 0.00499 -3.12892 -3.13948 0.00980 -0.00573 3.13393 3.13825 -0.00527 -3.13559 0.02917 0.00286 -3.11556 -0.00238 3.13656 3.13162 -0.01263 -1.20047 0.92866 2.95418 1.95025 -2.20381 -0.17830 3.14123 -0.00318 0.00206 3.14084 -0.02898 3.10955 -2.21016 0.92837 2.14484 -0.99982 -3.13627 0.00254 -0.01782 3.12099 0.00341 3.13674 -3.13542 -0.00208 3.13316 -0.00042 -0.00584 -3.13942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.007533 0.001444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.755567e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 10 10 11 12 13 11 22 13 6 7 15 5 6 9 7 8 10 14 13 16 17 11 18 12 19 12 20 21 1.4133 0.989 1.2501 1.4026 1.3987 1.017 1.452 1.438 1.4211 1.3966 1.5015 1.4125 1.0889 1.5312 1.1136 1.1106 1.4079 1.0974 1.4056 1.0954 1.4259 1.0937 1.1246 -DE/DX = 0.0|-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 11 6 6 7 5 5 6 4 4 7 3 3 4 3 3 5 5 5 5 13 13 16 4 4 11 6 6 12 1 1 9 10 10 11 2 2 8 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 7 15 15 6 9 9 7 8 8 4 10 10 5 14 14 13 16 17 16 17 17 11 18 18 12 19 19 9 12 12 11 20 20 8 21 21 110.474 109.0714 125.4354 125.4932 107.3244 133.4624 119.213 106.694 127.1026 126.2021 107.2033 130.6533 122.1434 109.706 121.1112 129.1827 117.0479 111.5869 111.0925 105.7556 106.0232 104.3987 118.3062 120.8924 120.7881 117.9296 121.7897 120.2805 122.7425 115.3324 121.925 120.4818 121.2934 118.2232 126.4761 120.6111 112.9126 -DE/DX = 0.0|-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 D53 22 22 7 7 15 15 6 6 15 15 6 6 9 9 5 5 9 9 5 5 6 6 4 4 8 8 4 4 4 7 7 7 3 3 4 4 5 5 16 16 17 17 4 4 18 18 6 6 19 19 1 1 9 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 9 12 4 10 4 10 5 14 5 14 7 8 7 8 3 10 3 10 11 18 11 18 3 14 3 14 13 16 17 13 16 17 12 19 12 19 2 21 2 21 2 21 1 12 1 12 11 20 11 20 10 20 10 2.8021 -177.048 0.2477 -179.6297 -179.679 0.4437 -0.0675 -179.9243 179.8591 0.0023 0.2874 -179.3039 -179.8811 0.5275 -0.3284 179.5617 179.8117 -0.2982 -179.6563 1.6598 0.1594 -178.5245 -0.1389 179.7028 179.4571 -0.7011 -68.9017 53.0967 169.1523 111.5834 -126.4182 -10.3626 179.9799 -0.1807 0.1183 179.9576 -1.7195 178.1215 -126.6983 53.1428 122.824 -57.3349 -179.6932 0.1472 -1.0079 178.8325 0.1919 179.7215 -179.6499 -0.1204 179.5192 -0.0246 -0.3323 -DE/DX = 0.0|-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 0 166.11249999999995 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19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13222 0.85951 0.94562 0.88141 1.18584 1.00174 1.30044 0.39823 0.20810 0.50486 1.13254 0.85915 0.98136 0.84852 1.15080 1.11609 1.10683 0.37872 0.37627 0.21043 1.15906 0.83116 0.82868 0.69725 0.99519 1.01086 1.14653 0.11192 0.16823 0.42498 1.17423 0.81379 0.75339 0.42604 0.91915 0.91924 0.82476 -0.09466 -0.11465 0.17819 1.17418 0.81401 0.74366 0.33281 0.89781 0.89793 0.86593 -0.18800 -0.11053 0.17059 1.17422 0.81392 0.75890 0.27115 0.91054 0.86684 0.86449 -0.06669 0.00808 0.17977 1.17429 0.81413 0.75360 0.50151 0.86664 0.92645 0.83521 0.18421 0.12963 0.23696 1.17416 0.81410 0.72518 0.69281 0.91271 0.91363 0.90666 0.17550 0.18348 0.14855 1.17422 0.81405 0.73566 0.56975 0.90370 0.92150 0.84359 0.15425 0.23110 0.28946 1.17431 0.81414 0.74679 0.51465 0.90839 0.93282 0.80316 0.02829 0.15487 0.24531 1.17436 0.81399 0.77517 0.26287 0.89274 0.83981 0.83916 -0.00522 -0.06895 0.16471 1.17429 0.81414 0.74692 0.53354 0.93988 0.89754 0.81505 0.15168 0.04825 0.24164 1.17466 0.81397 0.80000 0.45535 0.81799 0.78677 0.87553 0.14514 0.15388 0.04255 0.51831 0.21339 0.49839 0.19703 0.51081 0.24486 0.51061 0.24682 0.51985 0.26484 0.51964 0.24755 0.51474 0.23572 0.51947 0.31057 0.49433 0.15455 2.0007 1.6583 -2.7125 3.7564 -76.0321 -55.8217 -81.7519 -1.2696 -8.9083 8.3847 -4.8302 15.3802 -10.5500 -1.2696 -8.9083 8.3847 41.2635 16.9071 -1.3266 0.4998 21.2456 -18.0651 -8.5820 2.0977 -1.8099 2.1189 -2011.3598 -668.1378 -243.4658 -83.7998 -67.9016 45.1802 38.7570 5.1014 -4.0537 -460.2877 -411.5430 -196.0511 34.0153 2.9821 14.1742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:12,10,8,13,9,7,5,11,4,6,3,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22OO1NC3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s4;s6;s1s9;s10s11;s2s8;s7;s3;s8;s8;s9;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.638020 0.000000 5.584786 4.747523 0.000000 3.748805 3.440153 2.286526 0.000000 5.098226 2.975975 2.285676 1.451985 0.000000 4.200587 4.528376 1.402622 1.437978 2.327988 0.000000 6.011092 3.938148 1.398743 2.285548 1.396583 2.281649 0.000000 5.757676 2.486630 3.739415 2.644437 1.501490 3.790456 2.584954 0.000000 2.476257 3.668480 3.625144 1.421097 2.639419 2.466171 3.691338 3.339439 0.000000 3.704146 5.552623 2.558127 2.494856 3.679868 1.412517 3.668378 5.082132 2.883418 0.000000 1.413281 4.847218 4.171591 2.428803 3.846075 2.790553 4.642988 4.724474 1.407883 2.458058 0.000000 2.398926 5.673301 3.771713 2.836045 4.258038 2.414704 4.644734 5.447360 2.477557 1.405596 1.425854 0.000000 5.923333 1.250079 4.711610 3.392872 2.586543 4.614167 3.660215 1.531247 3.734364 5.786051 5.083897 5.967073 0.000000 7.093313 4.419507 2.171656 3.354482 2.248927 3.309519 1.088883 2.994041 4.741407 4.653037 5.730624 5.704988 4.040773 0.000000 6.327789 5.630222 1.016970 3.270223 3.262477 2.157687 2.154649 4.669996 4.553785 2.922603 4.928761 4.284073 5.636542 2.553959 0.000000 5.565556 3.175957 4.370953 2.956556 2.173716 4.219232 3.348749 1.113636 3.313843 5.391438 4.687529 5.567698 2.123906 3.818897 5.325081 0.000000 6.835601 3.158270 4.081173 3.533287 2.165240 4.465811 2.734536 1.110641 4.394745 5.836154 5.755208 6.366068 2.125347 2.719612 4.883155 1.757509 0.000000 2.745124 3.344866 4.483070 2.196675 2.985594 3.470150 4.261745 3.167613 1.097450 3.980631 2.183638 3.471736 3.304185 5.225158 5.461878 2.930733 4.267442 0.000000 4.572926 6.467118 2.906394 3.493498 4.522182 2.196641 4.221287 5.985401 3.978758 1.095376 3.452278 2.174452 6.731133 5.077764 2.885204 6.352654 6.641370 5.075904 0.000000 2.567013 6.644784 4.715439 3.928752 5.351227 3.421754 5.688346 6.529962 3.447118 2.183782 2.168919 1.093704 7.001219 6.731015 5.094666 6.612768 7.457898 4.346296 2.526040 0.000000 6.685619 2.063732 5.747057 4.409284 3.558424 5.679284 4.606850 2.224895 4.620372 6.850411 5.978145 6.963778 1.124555 4.852160 6.663247 2.459545 2.489456 4.004449 7.814324 7.983665 0.000000 0.988967 5.322888 6.009584 3.940504 5.139073 4.685223 6.222183 5.541916 2.534332 4.436721 1.988264 3.243088 5.559082 7.275299 6.842597 5.247406 6.639892 2.380923 5.388123 3.539914 6.196139 0.000000 1.1568512 0.6365862 0.4477154 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4372 LenP2D= 15442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.67D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.645023380229 -590.641069984673 0.003953395556 -590.823846264459 -0.182776279786 -590.843255630834 -0.019409366374 -590.879366880742 -0.036111249908 -590.882139301593 -0.002772420851 -590.882443057283 -0.000303755690 -590.882469626550 -0.000026569267 -590.882473101671 -0.000003475121 -590.882453452141 0.000019649530 -590.882453448603 0.000000003537 -590.882453623072 -0.000000174468 -590.882453687140 -0.000000064068 -590.882453699459 -0.000000012319 -590.882453700187 -0.000000000728 -590.882453700225 -0.000000000037 -590.882453700227 -0.000000000003 -590.882453700 17 5.890030700258e+02 -2.864205998189e+03 9.420801138571e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 4160749568 MDV= 4099871340 LenX= 4099871340 LenY= 4099848995 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.87149487e-01 6.52422577e-01 -1.06718130e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.032045870 -0.014954619 0.003252736 -0.005544714 0.003647475 0.036962163 -0.007343122 0.030690235 0.009212186 -0.001246700 -0.022735018 -0.003665684 0.011910164 -0.010435609 -0.011566558 -0.017631417 0.017272447 0.008124418 0.010837320 0.005582123 -0.001523509 0.003948539 0.000353545 0.002993399 0.006754620 0.000722129 -0.002134336 -0.000875120 0.000169676 0.000104002 0.029043247 0.003918951 -0.005539723 -0.017586573 0.018440121 0.007965977 0.002518934 -0.004447292 -0.022733722 0.005646592 0.000037174 -0.001137131 -0.001118797 0.005610872 0.001722439 -0.000583644 -0.006890288 -0.007233222 0.006831533 -0.000136978 -0.006636063 0.002659181 -0.008064019 -0.001907791 -0.003982604 0.005397094 0.002181003 -0.004779637 -0.002490402 0.000546172 0.008990632 -0.007475640 -0.005204416 0.003597436 -0.014211976 -0.003782340 0.036962163 0.011364289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -590.894634025456 -590.894692401432 -0.000058375977 -590.894692299346 0.000000102087 -590.894692857127 -0.000000557781 -590.894693176782 -0.000000319655 -590.894693189346 -0.000000012564 -590.894693190130 -0.000000000784 -590.894693190284 -0.000000000154 -590.894693190280 0.000000000004 -590.894693190279 0.000000000001 -590.894693190 10 5.880760421956e+02 -2.840655920535e+03 9.309038287105e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 4160749568 MDV= 4099871340 LenX= 4099871340 LenY= 4099848995 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85944 0.94805 0.90108 1.15965 0.97835 1.31423 0.40995 0.21203 0.52911 1.13258 0.85911 0.98329 0.86032 1.10138 1.18962 1.06301 0.36148 0.40378 0.21920 1.15911 0.83118 0.82553 0.72221 0.98073 0.99769 1.14589 0.13447 0.16844 0.43958 1.17430 0.81385 0.74963 0.47853 0.90150 0.90744 0.81538 -0.09610 -0.11883 0.18775 1.17425 0.81407 0.74228 0.37212 0.88351 0.88909 0.85381 -0.18830 -0.12295 0.18177 1.17430 0.81399 0.75674 0.31496 0.90322 0.84501 0.85416 -0.07707 -0.00028 0.19240 1.17435 0.81417 0.75333 0.51224 0.85132 0.91759 0.82773 0.17813 0.13093 0.25522 1.17423 0.81413 0.72286 0.71057 0.90661 0.89441 0.89962 0.19200 0.15205 0.16672 1.17426 0.81407 0.73655 0.57217 0.89687 0.92132 0.83190 0.13340 0.20744 0.28296 1.17433 0.81417 0.74645 0.52344 0.90068 0.93067 0.79874 0.02930 0.14677 0.24960 1.17446 0.81402 0.77236 0.32253 0.88261 0.81452 0.82838 -0.02396 -0.05141 0.18440 1.17434 0.81416 0.74846 0.54917 0.93393 0.88952 0.80202 0.14696 0.04155 0.24574 1.17472 0.81398 0.79893 0.47155 0.78077 0.82793 0.84094 0.14289 0.14811 0.05214 0.51498 0.21992 0.49398 0.20031 0.50276 0.25846 0.50455 0.25173 0.51341 0.26669 0.51478 0.25626 0.51128 0.24047 0.51058 0.32689 0.48621 0.16437 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 O O N C C C C C C C C C C H H H H H H H H H -0.444209 -0.173776 -0.404833 0.186543 0.400359 0.222577 -0.415034 -0.633207 -0.570937 -0.314150 0.282087 -0.345857 -0.051960 0.265095 0.305717 0.238781 0.243726 0.219903 0.228962 0.248256 0.162533 0.349426 0.00000 9.22401433e-01 8.60699995e-01 -1.06057878e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3445 2.1877 -2.6957 4.1892 -73.7609 -56.6353 -82.1131 -0.6025 -8.5246 8.6028 -2.9245 14.2012 -11.2767 -0.6025 -8.5246 8.6028 50.7526 26.1547 0.0010 -4.8760 22.7483 -14.5560 -3.4537 4.2306 -5.0005 5.6453 -1924.0649 -768.7214 -223.8644 -65.0487 -22.7133 79.0853 62.5816 40.3375 22.7142 -474.1961 -392.5490 -226.7398 43.8972 -3.0540 17.8674 0 -590.8946932 4.082E-9 4.625E-6 -2.1742778,10.5582339,-8.3839561,-0.4479636,-6.3378446,6.3959722 C01 [X(C10H9N1O2)] 0.9224014 0.8607 -1.0605788 @ -0.000007493 0.000004393 -0.000015192 -0.000004226 -0.000003422 0.000000938 0.000004035 0.000001666 -0.000004209 -0.000003030 0.000009869 -0.000003740 0.000003899 -0.000000107 0.000008757 0.000001103 -0.000004566 -0.000002732 0.000002684 -0.000001969 -0.000004199 0.000001620 -0.000008725 -0.000007543 -0.000009991 -0.000004996 -0.000004023 -0.000006349 0.000001398 -0.000000109 0.000002868 0.000003415 0.000004311 0.000002739 0.000002016 0.000002286 0.000005013 -0.000001063 0.000001353 0.000003359 -0.000001287 -0.000000079 0.000004349 -0.000001412 0.000003564 -0.000004159 -0.000000300 0.000006292 0.000002294 -0.000003456 0.000004479 0.000002444 0.000002607 0.000002094 0.000003195 0.000003475 -0.000000497 -0.000000935 0.000005809 -0.000000721 -0.000002768 -0.000005416 -0.000001323 -0.000000651 0.000002072 0.000010294 166.11249999999995 AuxInfo=1/0/N:12,10,8,13,9,7,5,11,4,6,3,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22OO1NC3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s4;s6;s1s9;s10s11;s2s8;s7;s3;s8;s8;s9;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000074688 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:12,10,8,13,9,7,5,11,4,6,3,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22OO1NC3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s4;s6;s1s9;s10s11;s2s8;s7;s3;s8;s8;s9;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3255.inp" -scrdir="/scratch/" chk=000074688-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 000074688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000075 0.000025 0.095672 0.024159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.306435e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.7813695864 148 348 148 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 22 22 22 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 0 166.11249999999995 AuxInfo=1/0/N:12,10,8,13,9,7,5,11,4,6,3,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22OO1NC3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s4;s6;s1s9;s10s11;s2s8;s7;s3;s8;s8;s9;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.638021 0.000000 5.584786 4.747522 0.000000 3.748805 3.440154 2.286526 0.000000 5.098226 2.975976 2.285675 1.451985 0.000000 4.200587 4.528376 1.402623 1.437978 2.327987 0.000000 6.011092 3.938148 1.398743 2.285548 1.396583 2.281649 0.000000 5.757676 2.486630 3.739414 2.644437 1.501491 3.790456 2.584955 0.000000 2.476257 3.668480 3.625144 1.421097 2.639418 2.466170 3.691338 3.339438 0.000000 3.704145 5.552623 2.558127 2.494856 3.679867 1.412517 3.668378 5.082132 2.883418 0.000000 1.413281 4.847219 4.171591 2.428803 3.846074 2.790553 4.642988 4.724474 1.407884 2.458058 0.000000 2.398926 5.673301 3.771713 2.836044 4.258037 2.414704 4.644734 5.447360 2.477558 1.405595 1.425853 0.000000 5.923332 1.250079 4.711610 3.392872 2.586544 4.614166 3.660216 1.531247 3.734363 5.786051 5.083897 5.967073 0.000000 7.093313 4.419507 2.171655 3.354482 2.248927 3.309519 1.088882 2.994042 4.741406 4.653037 5.730624 5.704987 4.040773 0.000000 6.327789 5.630222 1.016970 3.270223 3.262476 2.157688 2.154649 4.669996 4.553784 2.922603 4.928760 4.284073 5.636542 2.553958 0.000000 5.565555 3.175957 4.370952 2.956556 2.173716 4.219231 3.348749 1.113636 3.313842 5.391437 4.687529 5.567696 2.123905 3.818896 5.325081 0.000000 6.835601 3.158269 4.081172 3.533288 2.165240 4.465811 2.734536 1.110641 4.394745 5.836154 5.755208 6.366067 2.125347 2.719613 4.883155 1.757510 0.000000 2.745125 3.344866 4.483070 2.196674 2.985594 3.470149 4.261745 3.167612 1.097450 3.980631 2.183639 3.471736 3.304184 5.225158 5.461878 2.930733 4.267442 0.000000 4.572927 6.467119 2.906394 3.493499 4.522181 2.196642 4.221287 5.985402 3.978758 1.095377 3.452278 2.174453 6.731133 5.077764 2.885204 6.352654 6.641370 5.075905 0.000000 2.567014 6.644784 4.715439 3.928752 5.351227 3.421754 5.688346 6.529962 3.447119 2.183782 2.168919 1.093704 7.001219 6.731014 5.094666 6.612767 7.457898 4.346296 2.526040 0.000000 6.685619 2.063732 5.747056 4.409285 3.558425 5.679284 4.606850 2.224895 4.620372 6.850411 5.978145 6.963778 1.124555 4.852160 6.663247 2.459545 2.489456 4.004449 7.814325 7.983665 0.000000 0.988967 5.322888 6.009584 3.940504 5.139072 4.685223 6.222183 5.541915 2.534332 4.436721 1.988263 3.243087 5.559082 7.275299 6.842597 5.247405 6.639892 2.380923 5.388123 3.539914 6.196138 0.000000 C10H9NO2 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 0 166.11249999999995 AuxInfo=1/0/N:12,10,8,13,9,7,5,11,4,6,3,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:22OO1NC3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s4;s6;s1s9;s10s11;s2s8;s7;s3;s8;s8;s9;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1568513 0.6365862 0.4477154 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= 4656 NPrTT= 24171 LenC2= 4372 LenP2D= 15442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.67D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.671085306458 -590.639313441120 0.031771865338 -590.835445373053 -0.196131931933 -590.858261786366 -0.022816413312 -590.891024444526 -0.032762658160 -590.894358467333 -0.003334022807 -590.894710533579 -0.000352066246 -590.894736793218 -0.000026259639 -590.894740655237 -0.000003862019 -590.894689411147 0.000051244090 -590.894689285896 0.000000125251 -590.894689584466 -0.000000298570 -590.894689626560 -0.000000042093 -590.894689643243 -0.000000016683 -590.894689644528 -0.000000001285 -590.894689644563 -0.000000000035 -590.894689644581 -0.000000000018 -590.894689645 17 5.880760411265e+02 -2.840655933533e+03 9.309038331758e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452388. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.80D-15 1.45D-09 XBig12= 3.49D+02 1.15D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 8.21D+01 2.12D+00. 66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 4.96D-01 7.62D-02. 66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 3.23D-04 1.96D-03. 51 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 5.07D-08 1.80D-05. 8 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 3.63D-12 2.04D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 1.11D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.849 10.202 132.799 -13.734 8.252 67.958 297.054 38.422 276.733 -38.072 23.646 124.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT783.200S Tue Jun 6 14:09:57 2017 -18.78053 -18.76955 -14.04354 -9.99267 -9.95664 -9.93451 -9.93420 -9.92277 -9.90794 -9.90552 -9.90485 -9.90035 -9.89766 -0.96151 -0.95657 -0.89726 -0.76261 -0.73523 -0.68287 -0.66461 -0.64906 -0.57697 -0.55116 -0.53592 -0.49721 -0.49370 -0.46928 -0.44002 -0.42848 -0.41272 -0.39307 -0.38956 -0.37839 -0.37021 -0.35615 -0.35458 -0.34598 -0.33392 -0.32080 -0.31033 -0.29026 -0.26231 -0.24335 -0.20980 -0.18430 -0.17385 -0.07632 -0.04399 0.00036 0.02037 0.03836 0.05219 0.08620 0.09755 0.10472 0.11759 0.12103 0.13187 0.13397 0.14738 0.15838 0.17361 0.17861 0.20107 0.20362 0.21200 0.21797 0.23745 0.24121 0.26028 0.26931 0.28395 0.29712 0.30879 0.31083 0.33686 0.34207 0.34670 0.35598 0.36177 0.37210 0.37776 0.38140 0.38843 0.40135 0.40955 0.41783 0.42163 0.44343 0.45146 0.46464 0.46877 0.49322 0.50398 0.51898 0.52990 0.54855 0.56931 0.57735 0.59448 0.61555 0.64996 0.66500 0.67693 0.68851 0.69990 0.71277 0.74911 0.76439 0.78178 0.81344 0.82740 0.83868 0.87690 0.90362 0.93577 0.94869 0.95406 0.96456 0.99441 1.00440 1.06306 1.07932 1.09304 1.10652 1.12782 1.17268 1.19717 1.27162 1.30880 1.32093 1.42143 1.45458 1.63472 1.73727 22.28452 22.45212 22.50189 22.55910 22.59106 22.62734 22.65887 22.70065 22.74322 22.79433 31.49537 41.49985 41.53186 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 O O N C C C C C C C C C C H H H H H H H H H -0.444214 -0.173778 -0.404801 0.186619 0.400272 0.222523 -0.415043 -0.633156 -0.570987 -0.314105 0.282085 -0.345815 -0.051979 0.265091 0.305717 0.238767 0.243721 0.219910 0.228964 0.248248 0.162539 0.349423 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.094791 -0.173778 -0.099084 0.186619 0.400272 0.222523 -0.149952 -0.150668 -0.351077 -0.085141 0.282085 -0.097567 0.110560 0.00000 9.44677826e-01 9.19852133e-01 -9.88843806e-01 1.53849188e+02 1.02024687e+01 1.32798815e+02 -1.37344667e+01 8.25176928e+00 6.79576233e+01 -12.0987 -6.2575 -0.0012 -0.0007 0.0002 3.5714 10.0241 78.7978 109.0561 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 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 9.8643 78.7974 109.0551 145.0739 177.0783 203.1337 302.4636 330.3884 349.5283 373.9588 420.6477 438.6355 478.9955 491.2141 520.9089 587.7768 624.8577 645.5022 697.2531 729.1504 752.8214 773.1245 801.7879 805.2453 817.2732 833.4456 907.7312 925.6302 931.1967 991.0701 1055.8937 1099.4594 1122.2430 1145.5658 1174.6995 1212.4181 1237.7006 1253.5629 1289.5672 1318.6169 1339.9527 1381.7553 1398.8116 1427.8042 1442.9880 1464.4437 1484.2434 1568.8044 1603.7582 1639.2636 1657.7266 2830.4023 2938.8640 2994.4708 3119.0233 3138.5814 3174.9982 3219.4604 3586.8773 3617.3848 7.3576 6.4827 2.5496 5.3302 4.1914 2.6789 4.4233 1.1686 3.8878 6.8896 2.6770 4.9768 4.1938 1.2658 4.5360 2.4865 4.3518 4.7892 1.6400 3.8304 3.4186 2.0555 2.0131 2.5367 2.1181 2.2301 3.3512 3.3682 1.3362 1.7829 2.6203 1.5062 1.5175 1.2982 1.3152 1.6678 1.8831 1.5926 2.3566 2.1038 1.9639 1.3268 3.0316 1.1902 3.0189 4.0314 4.5374 6.2119 6.2225 7.2820 7.6118 1.0836 1.0658 1.0918 1.0917 1.0896 1.0956 1.0984 1.0660 1.0810 0.0004 0.0237 0.0179 0.0661 0.0774 0.0651 0.2384 0.0752 0.2798 0.5677 0.2791 0.5642 0.5669 0.1799 0.7252 0.5061 1.0011 1.1757 0.4698 1.1999 1.1415 0.7239 0.7625 0.9691 0.8336 0.9127 1.6269 1.7003 0.6827 1.0318 1.7212 1.0727 1.1260 1.0037 1.0693 1.4445 1.6997 1.4745 2.3090 2.1553 2.0775 1.4925 3.4949 1.4296 3.7036 5.0940 5.8893 9.0077 9.4295 11.5291 12.3243 5.1147 5.4235 5.7683 6.2571 6.3240 6.5069 6.7079 8.0802 8.3343 3.9011 3.5494 5.4028 5.8028 1.8228 0.4261 1.4218 128.7784 18.0202 11.2362 17.6078 0.9506 1.7951 100.8257 27.9711 17.5749 2.9471 14.4691 1.5702 8.7081 5.1542 22.1856 36.4624 10.1169 26.7632 19.1217 15.6590 17.2005 0.2354 10.1264 22.0073 54.0695 83.8772 146.0276 6.2286 7.2986 7.3864 13.9762 25.5976 11.6563 19.0029 5.0868 35.6676 21.9935 7.1651 53.9530 60.1720 3.0490 21.0403 29.8162 105.4409 202.1704 60.7114 10.9314 16.5444 10.0682 7.7525 0.9643 30.0457 63.5078 8 8 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