Gaussian 09 GINC-KIMIK2073 CBGUSER 000114438 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:8,9,10,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3/rA:24OC3CCCC3C3CCC3HHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s5;s3;s3;s6s7;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9664.inp" -scrdir="/scratch/" chk=000114438.chk nprocshared=4 mem=3GB #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 000114438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 3 4 4 5 6 8 9 11 12 13 7 14 15 10 16 10 17 18 19 20 21 22 23 24 1.4212 1.4212 1.4828 1.505 1.3418 1.521 1.5211 1.0973 1.0939 1.0964 1.5019 1.0943 1.0942 1.4398 1.0782 1.3403 1.0795 1.0956 1.0948 1.0955 1.0942 1.0953 1.0956 1.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 4 4 5 1 1 1 8 8 9 1 1 1 2 2 12 2 2 2 7 7 14 2 2 10 5 5 10 3 3 3 18 18 19 3 3 3 21 21 22 6 6 7 1 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 9 9 9 10 10 10 4 5 6 6 8 9 11 9 11 11 2 12 13 12 13 13 7 14 15 14 15 15 10 16 16 10 17 17 18 19 20 19 20 20 21 22 23 22 23 23 7 24 24 111.5411 122.3221 128.2541 109.4238 109.2133 109.2213 109.1332 111.8796 109.5701 107.7776 110.3786 111.4736 109.8084 107.3141 109.2857 108.5123 101.9837 111.595 111.4066 110.8084 110.9376 109.9105 109.4794 126.5311 123.9895 109.5271 125.0276 125.4453 110.7391 112.0046 111.6324 105.9834 108.2715 107.9665 111.4782 110.3609 110.8473 108.6051 108.7231 106.6754 109.586 124.28 126.1339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 1 1 1 9 9 9 11 11 11 1 1 1 8 8 8 11 11 11 2 2 14 14 15 15 2 2 16 16 5 5 17 17 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 8 9 11 2 12 13 1 12 13 1 12 13 7 14 15 7 14 15 10 16 10 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 17 10 17 10 17 7 24 7 24 6 24 6 24 60.0041 -177.3502 -59.7555 179.9969 -60.8405 59.447 -59.676 178.6658 61.1863 120.3155 -1.3426 -118.8222 -179.9977 61.6695 -61.5998 0.0093 -118.3234 118.4072 179.9977 -0.0037 -0.0098 179.9888 164.5039 -77.4234 43.7862 43.463 161.5357 -77.2547 -76.0063 42.0664 163.276 178.433 57.654 -60.3051 -60.5308 178.6903 60.7312 59.9881 -60.7908 -178.7499 -0.0054 179.991 118.8867 -61.1169 -118.737 61.2594 0.0063 179.9997 -179.9923 0.0011 0.0 -179.9933 -179.9964 0.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3725 LenP2D= 13003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.68D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00348 0.00634 0.01074 0.01124 0.01324 0.01418 0.01603 0.02129 0.02451 0.03392 0.04584 0.04961 0.05506 0.05568 0.05695 0.05747 0.05785 0.06665 0.07002 0.07282 0.07796 0.08708 0.09802 0.11236 0.13912 0.15779 0.15888 0.15981 0.15998 0.16003 0.16013 0.16020 0.16036 0.16273 0.17326 0.20150 0.21987 0.22434 0.23100 0.24862 0.26135 0.29928 0.30329 0.30894 0.31348 0.33747 0.33960 0.34024 0.34185 0.34193 0.34197 0.34236 0.34282 0.34343 0.34402 0.34420 0.34992 0.36090 0.36227 0.36396 0.38764 0.39403 0.44707 0.52056 0.57858 RFO step: Lambda=-9.48151836D-08. 1 2 3 0.00197654 0.00000193 0.00000000 0.00000129 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.79890 2.79570 2.83332 2.87019 2.60079 2.91480 2.89807 2.10888 2.09780 2.11016 2.86559 2.09533 2.09722 2.78991 2.06781 2.59924 2.06483 2.08990 2.08802 2.08795 2.08826 2.08530 2.08739 2.06601 1.98786 2.15616 2.23178 1.89522 1.95320 1.83695 1.88936 1.96390 1.90466 1.91358 1.89056 1.93670 1.89034 1.92450 1.93951 1.88234 1.81125 1.92825 1.95542 1.96322 1.95860 1.84977 1.91181 2.19609 2.17527 1.90120 2.16620 2.21570 1.92558 1.95361 1.92017 1.87878 1.89300 1.89108 1.93193 1.92644 1.92167 1.89854 1.89598 1.88838 1.90524 2.17371 2.20418 1.21046 -2.93435 -0.88922 2.89451 -1.27382 0.78915 -0.89013 -3.01251 1.18438 2.25866 0.13628 -1.95001 -3.12783 1.04716 -1.01100 0.00777 -2.10043 2.12460 3.12433 -0.02387 -0.01093 3.12406 3.08725 -1.10423 0.99935 1.02297 3.11468 -1.06493 -1.10520 0.98650 3.09008 3.10231 0.99939 -1.08427 -1.04940 3.13087 1.04721 1.07372 -1.02920 -3.11286 -0.00155 -3.13003 2.08291 -1.04557 -2.11624 1.03846 0.01012 3.14030 -3.12496 0.00522 -0.00481 -3.13474 3.12320 -0.00673 0.00005 0.00000 -0.00003 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 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 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00033 -0.00049 0.00007 -0.00004 -0.00002 0.00010 0.00007 0.00007 0.00006 0.00011 -0.00002 -0.00002 0.00003 0.00005 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00005 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00002 0.00004 0.00009 -0.00003 -0.00001 -0.00001 -0.00016 0.00012 0.00008 0.00017 0.00015 -0.00001 -0.00015 -0.00024 -0.00001 0.00007 -0.00009 0.00007 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00005 0.00004 -0.00020 -0.00001 0.00001 0.00015 0.00000 0.00005 0.00000 0.00007 -0.00017 0.00001 0.00004 0.00006 -0.00001 0.00000 0.00001 -0.00090 -0.00087 -0.00075 0.00047 0.00061 0.00051 0.00059 0.00034 0.00074 0.00099 0.00073 0.00114 0.00008 -0.00003 0.00001 -0.00025 -0.00036 -0.00031 -0.00007 -0.00023 0.00027 0.00011 -0.00101 -0.00096 -0.00089 -0.00103 -0.00098 -0.00091 -0.00107 -0.00102 -0.00095 0.00103 0.00096 0.00096 0.00111 0.00105 0.00105 0.00099 0.00093 0.00093 0.00013 0.00016 0.00024 0.00027 0.00025 0.00028 -0.00019 -0.00015 -0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00005 0.00019 -0.00002 -0.00004 -0.00009 0.00001 0.00007 -0.00005 -0.00003 0.00002 0.00005 -0.00013 0.00005 0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00009 -0.00002 0.00003 -0.00001 0.00000 -0.00016 -0.00006 0.00001 0.00011 0.00010 0.00000 -0.00002 0.00006 0.00006 0.00002 -0.00012 0.00005 0.00029 -0.00018 0.00045 -0.00014 -0.00044 -0.00003 0.00001 0.00002 -0.00001 -0.00009 0.00009 -0.00008 0.00000 -0.00009 0.00012 -0.00001 0.00006 0.00006 -0.00005 -0.00015 0.00003 0.00002 0.00010 0.00000 -0.00003 0.00003 -0.00019 -0.00027 -0.00027 -0.00014 -0.00008 -0.00020 0.00293 0.00292 0.00302 0.00303 0.00302 0.00312 0.00098 0.00027 0.00075 0.00090 0.00019 0.00067 -0.00051 -0.00043 -0.00042 -0.00034 -0.00013 -0.00003 -0.00001 0.00006 0.00016 0.00018 -0.00015 -0.00004 -0.00002 -0.00010 -0.00014 -0.00013 -0.00020 -0.00024 -0.00023 0.00001 -0.00003 -0.00002 -0.00108 -0.00030 -0.00047 0.00031 -0.00082 -0.00004 -0.00029 0.00015 -0.00037 0.00007 0.00087 0.00042 0.00006 -0.00039 -0.00014 -0.00051 0.00003 -0.00012 -0.00002 0.00016 0.00002 0.00004 0.00008 0.00016 -0.00015 0.00003 0.00007 0.00005 0.00000 -0.00003 -0.00001 -0.00005 -0.00007 0.00004 -0.00002 -0.00004 -0.00001 0.00000 -0.00010 -0.00007 0.00005 0.00003 0.00009 -0.00019 -0.00007 0.00001 -0.00005 0.00022 0.00008 0.00015 0.00021 0.00005 -0.00013 -0.00036 0.00004 0.00035 -0.00027 0.00052 -0.00015 -0.00046 -0.00007 0.00003 0.00004 0.00000 -0.00014 0.00013 -0.00028 0.00000 -0.00007 0.00027 -0.00002 0.00011 0.00006 0.00002 -0.00033 0.00004 0.00006 0.00015 0.00000 -0.00003 0.00004 -0.00108 -0.00114 -0.00102 0.00033 0.00053 0.00031 0.00353 0.00326 0.00376 0.00402 0.00375 0.00425 0.00106 0.00024 0.00077 0.00065 -0.00017 0.00035 -0.00058 -0.00066 -0.00015 -0.00022 -0.00115 -0.00100 -0.00091 -0.00097 -0.00082 -0.00073 -0.00122 -0.00107 -0.00097 0.00092 0.00082 0.00083 0.00091 0.00081 0.00081 0.00101 0.00090 0.00091 -0.00095 -0.00014 -0.00023 0.00058 -0.00057 0.00024 -0.00048 0.00000 -0.00041 0.00008 0.00090 0.00041 0.00005 -0.00044 2.79875 2.79519 2.83335 2.87006 2.60077 2.91496 2.89809 2.10892 2.09788 2.11033 2.86544 2.09536 2.09729 2.78997 2.06781 2.59921 2.06482 2.08985 2.08795 2.08799 2.08824 2.08526 2.08738 2.06601 1.98776 2.15609 2.23183 1.89524 1.95329 1.83676 1.88929 1.96391 1.90461 1.91380 1.89065 1.93686 1.89054 1.92454 1.93938 1.88198 1.81129 1.92860 1.95515 1.96374 1.95846 1.84930 1.91174 2.19612 2.17530 1.90120 2.16605 2.21583 1.92531 1.95360 1.92010 1.87905 1.89298 1.89120 1.93199 1.92645 1.92134 1.89858 1.89604 1.88853 1.90524 2.17367 2.20422 1.20937 -2.93549 -0.89025 2.89484 -1.27329 0.78946 -0.88661 -3.00926 1.18814 2.26268 0.14003 -1.94575 -3.12676 1.04741 -1.01023 0.00842 -2.10059 2.12495 3.12375 -0.02453 -0.01107 3.12384 3.08610 -1.10522 0.99845 1.02200 3.11386 -1.06566 -1.10642 0.98544 3.08911 3.10324 1.00021 -1.08344 -1.04848 3.13168 1.04802 1.07472 -1.02830 -3.11196 -0.00250 -3.13017 2.08268 -1.04499 -2.11681 1.03871 0.00964 3.14030 -3.12536 0.00530 -0.00391 -3.13433 3.12325 -0.00717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000015 0.008199 0.001977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.658075e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 3 4 4 5 6 8 9 11 12 13 7 14 15 10 16 10 17 18 19 20 21 22 23 24 1.4811 1.4794 1.4993 1.5188 1.3763 1.5424 1.5336 1.116 1.1101 1.1166 1.5164 1.1088 1.1098 1.4764 1.0942 1.3755 1.0927 1.1059 1.1049 1.1049 1.1051 1.1035 1.1046 1.0933 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 3 4 4 5 1 1 1 8 8 9 1 1 1 2 2 12 2 2 2 7 7 14 2 2 10 5 5 10 3 3 3 18 18 19 3 3 3 21 21 22 6 6 7 1 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 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0.0|-DE/DX = 0.0|-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 4 4 4 3 3 3 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 1 1 1 9 9 9 11 11 11 1 1 1 8 8 8 11 11 11 2 2 14 14 15 15 2 2 16 16 5 5 17 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 7 7 7 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 8 9 11 2 12 13 1 12 13 1 12 13 7 14 15 7 14 15 10 16 10 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 17 10 17 10 17 7 24 7 24 6 24 6 69.354 -168.1258 -50.9488 165.8432 -72.9846 45.2149 -51.0008 -172.6042 67.8602 129.4118 7.8084 -111.7272 -179.2112 59.9981 -57.9258 0.4452 -120.3455 121.7306 179.0112 -1.3675 -0.626 178.9953 176.8865 -63.2675 57.2586 58.612 178.4579 -61.0159 -63.3235 56.5224 177.0486 177.7495 57.2611 -62.124 -60.1259 179.3856 60.0006 61.5195 -58.9689 -178.354 -0.0888 -179.3375 119.3419 -59.9068 -121.2518 59.4995 0.5801 179.9262 -179.0468 0.2993 -0.2756 -179.6073 178.9461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:8,9,10,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3/rA:24OC3CCCC3C3CCC3HHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s5;s3;s3;s6s7;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.384549 0.000000 1.421206 3.661003 0.000000 1.421190 1.482788 2.350069 0.000000 3.069723 1.505047 4.403379 2.617303 0.000000 3.491403 1.341843 4.722135 2.542245 2.325708 0.000000 4.346240 2.336534 5.733545 3.771034 1.501856 2.272262 0.000000 2.399203 4.158211 1.521043 2.807684 5.267517 4.901665 6.417727 0.000000 2.399338 4.780604 1.521063 3.684516 5.253459 5.847290 6.575114 2.520232 0.000000 4.507770 2.271993 5.855679 3.723838 2.323295 1.439767 1.340319 6.224732 6.836521 0.000000 2.060641 3.965076 1.097317 2.596928 4.582460 5.129742 6.005070 2.153095 2.130015 6.232010 0.000000 2.086765 2.088230 2.638978 1.093890 3.491704 2.639273 4.403334 2.449844 4.051131 4.028010 2.995397 0.000000 2.068327 2.115344 2.604307 1.096412 2.905231 3.223686 4.165489 3.198153 3.988679 4.280292 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|24 H 1S|2S 1.13230 0.85943 0.93963 0.90199 0.97653 1.23229 1.24392 0.16269 0.39653 0.40247 1.17437 0.81395 0.75701 0.35797 0.90555 0.88873 0.79875 -0.13499 -0.14150 0.13181 1.17438 0.81413 0.74941 0.47602 0.73933 0.89797 0.93597 -0.02127 0.03899 0.11152 1.17426 0.81411 0.74056 0.65098 0.85976 0.89630 0.89852 0.06810 0.15987 0.16379 1.17420 0.81418 0.73139 0.64289 0.88184 0.91612 0.92229 0.11168 0.15002 0.22699 1.17437 0.81402 0.75355 0.54294 0.90437 0.94169 0.79521 0.09733 0.21423 0.23580 1.17441 0.81417 0.75553 0.48918 0.88791 0.92858 0.78516 0.11236 0.10950 0.20699 1.17420 0.81431 0.72820 0.67629 0.92507 0.88564 0.92425 0.25195 0.13736 0.23236 1.17421 0.81427 0.72792 0.68012 0.90681 0.90798 0.91674 0.19143 0.19503 0.20620 1.17440 0.81413 0.76152 0.45866 0.91355 0.91935 0.79887 0.14205 0.02499 0.23566 0.52501 0.29773 0.52385 0.26427 0.52114 0.29335 0.50402 0.23181 0.50757 0.25959 0.52258 0.21911 0.51993 0.23875 0.51362 0.26306 0.51765 0.25591 0.51069 0.25242 0.51371 0.28097 0.51332 0.25598 0.51195 0.26326 0.52206 0.23214 0.9018 -0.5445 1.1597 1.5667 -56.3595 -58.4460 -62.2346 -1.4945 1.8101 1.6749 2.6538 0.5674 -3.2213 -1.4945 1.8101 1.6749 -15.8098 1.1282 2.6188 -15.1670 2.9716 -5.4516 -4.2358 1.2674 -1.8969 -3.8860 -2195.3814 -390.5153 -153.2188 4.7690 40.9371 10.8949 2.3276 -4.2226 3.2433 -439.9518 -425.4585 -93.8428 12.9333 5.8852 2.4211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:8,9,10,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3/rA:24OC3CCCC3C3CCC3HHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s5;s3;s3;s6s7;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414787 0.000000 1.481112 3.755443 0.000000 1.479418 1.499330 2.481442 0.000000 3.032686 1.518837 4.356183 2.659179 0.000000 3.603074 1.376280 4.944852 2.583735 2.352372 0.000000 4.376109 2.388162 5.778119 3.840145 1.516407 2.324785 0.000000 2.505555 4.499584 1.542446 3.092982 5.451310 5.432056 6.745255 0.000000 2.395927 4.758098 1.533594 3.755630 4.997341 5.983076 6.414599 2.557984 0.000000 4.609802 2.330851 6.033837 3.796882 2.354725 1.476359 1.375459 6.719741 6.876978 0.000000 2.115291 3.950996 1.115972 2.655364 4.457295 5.206867 5.933678 2.180065 2.178938 6.264671 0.000000 2.143885 2.152518 2.867084 1.110106 3.566048 2.732946 4.520634 2.889609 4.252582 4.153549 3.164616 0.000000 2.115055 2.168346 2.615465 1.116649 3.034225 3.263020 4.288816 3.318658 3.962103 4.371650 2.298972 1.799775 0.000000 2.775600 2.171354 4.071473 2.970477 1.108800 3.106618 2.194300 5.280907 4.390851 3.121696 4.332244 3.914147 3.469825 0.000000 3.400681 2.191676 4.481547 2.982006 1.109803 3.131633 2.191797 5.699128 5.127525 3.132208 4.312378 3.992313 2.941915 1.771667 0.000000 4.069803 2.203296 5.282233 2.952226 3.415883 1.094239 3.367343 5.463115 6.440438 2.283254 5.591075 2.664596 3.645678 4.112052 4.146100 0.000000 5.256686 3.444971 6.629080 4.853660 2.313424 3.387780 1.092660 7.695680 7.112089 2.211935 6.756519 5.590622 5.236428 2.730874 2.725315 4.393849 0.000000 3.457835 5.532224 2.188014 4.091435 6.409594 6.505975 7.759541 1.105930 2.805819 7.788935 2.541685 3.917108 4.130300 6.200387 6.552950 6.531333 8.684257 0.000000 2.821525 4.285542 2.207536 2.841651 5.444410 5.065578 6.648578 1.104930 3.524933 6.454096 2.521193 2.347236 2.966838 5.495263 5.673517 4.941705 7.663985 1.784602 0.000000 2.745968 4.695402 2.183276 3.471286 5.674369 5.479616 6.851291 1.104894 2.819565 6.742925 3.098887 3.142252 3.991514 5.402720 6.111158 5.440145 7.797037 1.793805 1.791757 0.000000 3.378701 5.745842 2.184186 4.620920 6.014518 6.980512 7.463096 2.820661 1.105058 7.925010 2.534399 5.028910 4.667225 5.441869 6.042774 7.384904 8.154961 2.616304 3.829185 3.191068 0.000000 2.614802 4.698026 2.179016 3.944905 4.597785 5.992809 6.019930 3.512988 1.103495 6.687655 2.512221 4.675682 4.073933 3.889059 4.611979 6.617055 6.587836 3.818632 4.364529 3.821421 1.795533 0.000000 2.652325 4.962149 2.176363 4.095827 5.242248 6.052183 6.532500 2.810456 1.104599 6.917916 3.097877 4.462841 4.560953 4.526850 5.580798 6.455212 7.221867 3.157330 3.831508 2.620807 1.794781 1.788603 0.000000 5.638466 3.371257 7.065376 4.791950 3.418297 2.281539 2.206186 7.659173 7.915799 1.093288 7.321046 5.010819 5.372252 4.133606 4.145474 2.718187 2.679390 8.742547 7.339638 7.618454 8.970639 7.747349 7.897359 0.000000 3.4566392 0.5839207 0.5223321 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3714 LenP2D= 12889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.74D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -425.701234102774 -425.782047278695 -0.080813175920 -425.934617793416 -0.152570514721 -425.936561644254 -0.001943850838 -425.939817087857 -0.003255443603 -425.939852754180 -0.000035666323 -425.939863144224 -0.000010390045 -425.939864847873 -0.000001703649 -425.939935673699 -0.000070825826 -425.939935818354 -0.000000144655 -425.939935776248 0.000000042106 -425.939935831057 -0.000000054810 -425.939935831587 -0.000000000529 -425.939935831607 -0.000000000020 -425.939935831611 -0.000000000004 -425.939935832 15 4.245694535201e+02 -2.032506517926e+03 6.615658093500e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.54801191e-01 -2.14232749e-01 4.56246333e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011917171 0.026189046 -0.020095699 0.024035500 0.020682976 0.010716150 0.024136777 -0.003643382 -0.002440627 -0.022528754 -0.013455572 0.004896266 -0.007273802 -0.005165673 -0.004776631 -0.003481992 -0.024328693 -0.007280763 -0.006945521 0.029858891 0.006757715 0.012864627 -0.011616408 0.004764523 -0.005271961 0.005920653 -0.004501069 -0.018714425 -0.020160386 -0.010627363 0.002023601 0.000500028 0.013057923 0.003522632 -0.009620178 0.000604818 0.004497530 0.000602699 0.013406169 0.006389710 0.007140636 -0.000558644 0.002819096 0.006193442 0.007687474 0.003457671 -0.010378935 -0.002312044 -0.005362008 0.008224789 0.000178539 0.006621773 -0.000432674 -0.001223748 -0.002058988 -0.004935167 0.003687056 -0.001798380 0.000955526 -0.006231218 0.005366265 -0.001539017 0.002439577 -0.001274550 0.006000332 0.002259821 -0.000114982 -0.002640802 -0.006262589 -0.008992651 -0.004352131 -0.004145633 0.029858891 0.010514813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -425.954557017395 -425.954573679339 -0.000016661944 -425.954572892454 0.000000786885 -425.954573961607 -0.000001069153 -425.954573972148 -0.000000010541 -425.954573975011 -0.000000002863 -425.954573975268 -0.000000000257 -425.954573975274 -0.000000000005 -425.954573975 8 4.237085893393e+02 -2.009909439000e+03 6.508579342068e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.750309 -9.946279 -9.940721 -9.899946 -9.895578 -9.894033 -9.893393 -9.893010 -9.883988 -9.880114 -0.917090 -0.774711 -0.706296 -0.656414 -0.629719 -0.618754 -0.582971 -0.514692 -0.484114 -0.468455 -0.443242 -0.435081 -0.406188 -0.389245 -0.376194 -0.367121 -0.346461 -0.339535 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57.408354 57.403992 57.410049 57.410889 57.395784 57.386039 57.390492 57.376651 57.388914 105.846855 4.237085893393D+02 PT784.700S 2017-08-29T07:43:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C C C C C C C C C H H H H H H H H H H H H H H -0.247764 0.448368 0.083542 -0.426251 -0.571592 -0.473512 -0.263798 -0.749643 -0.720711 -0.243177 0.177256 0.211872 0.185513 0.264162 0.232839 0.258316 0.241314 0.223321 0.226435 0.236892 0.205322 0.230700 0.224789 0.245807 0.00000 -9.89403 -9.89339 -9.89301 -9.88399 -9.88011 -0.91709 -0.77471 -0.70630 -0.65641 -0.62972 -0.61875 -0.58297 -0.51469 -0.48411 -0.46845 -0.44324 -0.43508 -0.40619 -0.38924 -0.37619 -0.36712 -0.34646 -0.33954 -0.33263 -0.32172 -0.31291 -0.30599 -0.30315 -0.29520 -0.26069 -0.25175 -0.19861 -0.18101 -0.04837 0.03517 0.07597 0.09189 0.09965 0.10906 0.11553 0.12327 0.13628 0.13808 0.14957 0.15005 0.15404 0.15962 0.17190 0.17593 0.18501 0.19596 0.20101 0.20744 0.20906 0.21823 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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 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|24 H 1S|2S 1.13244 0.85933 0.94563 0.92740 0.96119 1.22956 1.20583 0.20229 0.41602 0.40782 1.17442 0.81404 0.75716 0.38145 0.89825 0.88311 0.78145 -0.13543 -0.17359 0.17114 1.17450 0.81413 0.74852 0.51242 0.71720 0.89287 0.91326 0.00020 0.03812 0.11661 1.17438 0.81414 0.73992 0.67693 0.83555 0.88636 0.87877 0.08459 0.17449 0.16017 1.17425 0.81420 0.72898 0.66666 0.88006 0.89904 0.91583 0.11810 0.14310 0.22517 1.17444 0.81410 0.75276 0.56587 0.88973 0.93344 0.77566 0.08398 0.20606 0.25367 1.17447 0.81423 0.75590 0.50691 0.87349 0.92903 0.76883 0.08400 0.11136 0.23283 1.17425 0.81436 0.72776 0.67892 0.90727 0.88059 0.92345 0.19891 0.14987 0.23784 1.17424 0.81430 0.72712 0.68822 0.90811 0.89234 0.91223 0.19462 0.17783 0.20639 1.17448 0.81420 0.76118 0.48505 0.90974 0.90484 0.77449 0.14986 0.00955 0.25136 0.51683 0.31262 0.51534 0.27714 0.51165 0.30388 0.49797 0.23856 0.50163 0.27021 0.51517 0.23706 0.51341 0.25273 0.50842 0.28058 0.51272 0.26507 0.50782 0.26568 0.50930 0.29291 0.50959 0.26110 0.50822 0.26818 0.51486 0.24915 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C C C C C C C C C H H H H H H H H H H H H H H -0.287512 0.447986 0.072164 -0.425319 -0.565391 -0.449716 -0.251040 -0.693232 -0.695400 -0.234750 0.170548 0.207528 0.184473 0.263465 0.228163 0.247778 0.233862 0.211007 0.222209 0.226499 0.197783 0.229305 0.223599 0.235991 0.00000 4.28109436e-01 -1.18981677e-01 5.06717661e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0881 -0.3024 1.2879 1.7130 -56.2816 -57.4928 -63.3040 -1.0101 2.2940 0.7694 2.7446 1.5334 -4.2779 -1.0101 2.2940 0.7694 -12.1393 4.7620 2.2562 -15.1034 2.8626 -5.4602 0.3504 3.2527 -0.7320 -2.4091 -2293.9712 -419.0753 -139.3063 29.3230 48.7211 23.6308 14.0652 -4.2014 15.4940 -461.5126 -447.7060 -98.7187 12.3571 5.7161 6.2372 0 -425.954574 8.251E-9 3.333E-5 2.0405087,1.1400174,-3.1805261,-0.7509951,1.7055462,0.5720665 C01 [X(C9H14O1)] 0.4281094 -0.1189817 0.5067177 @ -0.000061057 0.000070204 -0.000032904 0.000007331 0.000016884 0.000004169 0.000088492 -0.000015315 0.000056712 -0.000025151 -0.000006618 -0.000000975 -0.000057323 -0.000070150 -0.000144000 -0.000017836 -0.000000746 0.000054821 0.000004837 -0.000033283 0.000085658 -0.000009356 -0.000071662 0.000019172 -0.000008343 0.000017097 -0.000014373 0.000024136 0.000031517 -0.000039808 -0.000018811 -0.000002686 -0.000009182 0.000015859 0.000002472 -0.000005904 -0.000004411 -0.000020227 0.000013059 0.000032763 0.000034789 0.000036001 0.000015426 0.000021436 0.000002393 0.000001530 0.000008490 -0.000007344 0.000015442 0.000007522 0.000004800 -0.000007974 0.000014834 -0.000018917 0.000005814 0.000016598 -0.000008488 -0.000002540 0.000005791 -0.000009745 -0.000008789 -0.000002051 0.000002715 0.000000000 -0.000014734 0.000006267 0.000003061 -0.000014748 0.000003896 0.000006902 0.000004588 0.000001975 124.09570000000001 AuxInfo=1/0/N:8,9,10,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3/rA:24OC3CCCC3C3CCC3HHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s5;s3;s3;s6s7;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000114438 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:8,9,10,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3/rA:24OC3CCCC3C3CCC3HHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s5;s3;s3;s6s7;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3538.inp" -scrdir="/scratch/" chk=000114438-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 000114438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000112 0.000040 0.042252 0.013894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.711072e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 509.3883280639 128 296 128 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:8,9,10,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3/rA:24OC3CCCC3C3CCC3HHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s5;s3;s3;s6s7;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414787 0.000000 1.481113 3.755443 0.000000 1.479418 1.499330 2.481443 0.000000 3.032686 1.518838 4.356184 2.659179 0.000000 3.603074 1.376280 4.944852 2.583735 2.352373 0.000000 4.376109 2.388162 5.778119 3.840144 1.516407 2.324785 0.000000 2.505555 4.499583 1.542447 3.092982 5.451309 5.432055 6.745255 0.000000 2.395926 4.758097 1.533594 3.755631 4.997341 5.983077 6.414598 2.557985 0.000000 4.609803 2.330852 6.033838 3.796882 2.354726 1.476359 1.375459 6.719741 6.876978 0.000000 2.115291 3.950995 1.115971 2.655364 4.457295 5.206867 5.933677 2.180065 2.178938 6.264671 0.000000 2.143885 2.152517 2.867085 1.110105 3.566047 2.732945 4.520633 2.889609 4.252582 4.153549 3.164616 0.000000 2.115055 2.168345 2.615465 1.116649 3.034225 3.263020 4.288816 3.318658 3.962104 4.371650 2.298973 1.799774 0.000000 2.775601 2.171355 4.071473 2.970478 1.108800 3.106619 2.194299 5.280907 4.390852 3.121696 4.332244 3.914147 3.469826 0.000000 3.400681 2.191677 4.481547 2.982006 1.109803 3.131633 2.191797 5.699128 5.127525 3.132208 4.312378 3.992313 2.941916 1.771667 0.000000 4.069803 2.203296 5.282234 2.952226 3.415883 1.094239 3.367342 5.463115 6.440439 2.283254 5.591075 2.664596 3.645678 4.112052 4.146100 0.000000 5.256687 3.444971 6.629081 4.853660 2.313424 3.387781 1.092661 7.695680 7.112089 2.211936 6.756519 5.590621 5.236428 2.730874 2.725315 4.393849 0.000000 3.457835 5.532223 2.188014 4.091434 6.409593 6.505974 7.759540 1.105930 2.805819 7.788935 2.541685 3.917108 4.130300 6.200387 6.552950 6.531333 8.684258 0.000000 2.821525 4.285542 2.207537 2.841652 5.444410 5.065578 6.648578 1.104930 3.524934 6.454096 2.521194 2.347237 2.966839 5.495264 5.673518 4.941705 7.663985 1.784602 0.000000 2.745968 4.695402 2.183276 3.471285 5.674368 5.479616 6.851291 1.104894 2.819565 6.742925 3.098886 3.142252 3.991514 5.402720 6.111157 5.440145 7.797037 1.793804 1.791757 0.000000 3.378700 5.745842 2.184185 4.620920 6.014518 6.980512 7.463096 2.820662 1.105058 7.925010 2.534399 5.028910 4.667225 5.441869 6.042774 7.384904 8.154961 2.616305 3.829186 3.191068 0.000000 2.614802 4.698025 2.179015 3.944904 4.597784 5.992809 6.019929 3.512988 1.103495 6.687655 2.512220 4.675682 4.073933 3.889059 4.611978 6.617055 6.587835 3.818632 4.364529 3.821421 1.795533 0.000000 2.652325 4.962149 2.176363 4.095827 5.242248 6.052183 6.532500 2.810457 1.104598 6.917916 3.097876 4.462841 4.560953 4.526851 5.580798 6.455213 7.221867 3.157331 3.831508 2.620807 1.794780 1.788603 0.000000 5.638466 3.371257 7.065376 4.791949 3.418298 2.281538 2.206187 7.659172 7.915799 1.093288 7.321046 5.010819 5.372251 4.133605 4.145474 2.718187 2.679391 8.742546 7.339638 7.618454 8.970638 7.747348 7.897359 0.000000 C9H14O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:8,9,10,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3/rA:24OC3CCCC3C3CCC3HHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s5;s3;s3;s6s7;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.4566382 0.5839207 0.5223321 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= 3916 NPrTT= 19558 LenC2= 3714 LenP2D= 12889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.74D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -425.735322555505 -425.806419187245 -0.071096631740 -425.946758658802 -0.140339471557 -425.950089049144 -0.003330390342 -425.954484463263 -0.004395414119 -425.954525143997 -0.000040680735 -425.954538547296 -0.000013403298 -425.954541360578 -0.000002813282 -425.954567709864 -0.000026349286 -425.954567763449 -0.000000053585 -425.954567799122 -0.000000035673 -425.954567848681 -0.000000049559 -425.954567850370 -0.000000001688 -425.954567850443 -0.000000000073 -425.954567850466 -0.000000000023 -425.954567850458 0.000000000008 -425.954567850 16 4.237086362628e+02 -2.009909524455e+03 6.508579922783e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165222. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.56D-15 1.33D-09 XBig12= 1.73D+02 8.33D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.56D-15 1.33D-09 XBig12= 4.74D+01 1.91D+00. 72 vectors produced by pass 2 Test12= 4.56D-15 1.33D-09 XBig12= 1.51D-01 4.70D-02. 72 vectors produced by pass 3 Test12= 4.56D-15 1.33D-09 XBig12= 3.70D-05 6.19D-04. 33 vectors produced by pass 4 Test12= 4.56D-15 1.33D-09 XBig12= 2.56D-09 5.02D-06. 3 vectors produced by pass 5 Test12= 4.56D-15 1.33D-09 XBig12= 1.23D-13 3.43D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 324 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.812 1.457 99.315 7.481 4.683 67.960 197.638 7.630 180.813 20.650 13.931 114.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT682.800S 2017-08-29T07:46:45.000+02:00 -18.75029 -9.94628 -9.94072 -9.89995 -9.89558 -9.89404 -9.89340 -9.89301 -9.88398 -9.88011 -0.91708 -0.77471 -0.70629 -0.65641 -0.62972 -0.61875 -0.58297 -0.51469 -0.48411 -0.46846 -0.44324 -0.43508 -0.40619 -0.38924 -0.37619 -0.36712 -0.34646 -0.33953 -0.33263 -0.32172 -0.31291 -0.30599 -0.30315 -0.29520 -0.26069 -0.25175 -0.19860 -0.18102 -0.04837 0.03517 0.07598 0.09189 0.09965 0.10906 0.11553 0.12327 0.13629 0.13809 0.14957 0.15005 0.15404 0.15963 0.17191 0.17595 0.18502 0.19597 0.20101 0.20744 0.20907 0.21822 0.24286 0.24774 0.26137 0.28262 0.28666 0.29119 0.30040 0.30454 0.32159 0.33426 0.34034 0.35510 0.35973 0.37022 0.37781 0.38550 0.39186 0.41245 0.41992 0.42334 0.43935 0.45458 0.46985 0.48530 0.50891 0.52258 0.58153 0.59313 0.61991 0.66629 0.70625 0.72312 0.81793 0.82930 0.86706 0.88511 0.89333 0.90533 0.93276 0.96329 0.97556 0.98475 1.02072 1.05330 1.06648 1.09717 1.11129 1.12499 1.13708 1.14942 1.19314 1.19927 1.25215 1.27686 1.30801 1.34645 1.41952 1.74786 22.36145 22.47244 22.49777 22.58789 22.62397 22.63091 22.65018 22.69737 22.74877 41.54445 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C C C C C C C C C H H H H H H H H H H H H H H -0.287534 0.447814 0.072093 -0.425195 -0.565237 -0.449724 -0.251095 -0.693198 -0.695354 -0.234719 0.170575 0.207515 0.184478 0.263450 0.228153 0.247793 0.233877 0.210995 0.222200 0.226494 0.197767 0.229292 0.223584 0.235977 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.287534 0.447814 0.242668 -0.033202 -0.073634 -0.201931 -0.017218 -0.033508 -0.044711 0.001257 0.00000 4.28525265e-01 -1.49450131e-01 4.98215186e-01 1.31812006e+02 1.45681229e+00 9.93150124e+01 7.48084995e+00 4.68331256e+00 6.79596575e+01 -15.5366 -0.0006 -0.0006 -0.0005 2.8938 5.9717 33.3482 49.6159 81.0644 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1978 49.0279 81.0386 114.6052 181.0185 215.5701 239.7625 261.8477 298.7285 360.8624 406.5848 418.8439 484.2162 525.9468 668.8954 695.3569 793.7468 809.2661 858.8847 872.2862 893.0016 895.3618 916.9171 934.8270 937.2724 956.2863 982.0101 989.1204 1018.7064 1079.7190 1096.3339 1116.2127 1145.6237 1171.5372 1177.4541 1194.4616 1236.9653 1304.4614 1309.6068 1329.8381 1358.7542 1366.4011 1377.7734 1390.2191 1393.5122 1454.4655 1463.4889 1470.1095 1472.6256 1486.4333 1532.7513 1612.8673 2887.3129 2909.0683 2973.0747 2981.5255 2982.2418 2989.9417 3027.9201 3074.9982 3084.4143 3091.3649 3096.9938 3154.9192 3168.5600 3197.4714 2.8205 3.1341 3.7873 3.0931 1.0689 1.9337 1.4970 2.4561 2.5053 1.7365 2.3508 3.0945 2.5326 2.4320 2.9958 1.3460 3.0861 5.4881 1.9370 3.0704 2.7702 1.5054 1.2215 1.3956 1.3260 1.7762 4.2803 1.8222 1.6844 1.1771 1.2027 1.8990 2.0447 1.5434 1.7275 1.5359 1.4262 1.3272 2.4348 1.4460 2.1450 1.3867 1.3121 1.2346 1.1120 1.0493 1.0633 1.0634 1.0626 1.0504 6.0197 6.3359 1.0647 1.0837 1.0872 1.0543 1.0493 1.0356 1.0952 1.0989 1.1005 1.0995 1.1000 1.0907 1.0930 1.1078 0.0018 0.0044 0.0147 0.0239 0.0206 0.0529 0.0507 0.0992 0.1317 0.1332 0.2290 0.3199 0.3499 0.3964 0.7897 0.3835 1.1456 2.1177 0.8419 1.3765 1.3016 0.7110 0.6050 0.7186 0.6863 0.9570 2.4320 1.0504 1.0299 0.8085 0.8517 1.3940 1.5811 1.2481 1.4111 1.2911 1.2857 1.3306 2.4603 1.5067 2.3333 1.5255 1.4674 1.4058 1.2722 1.3079 1.3418 1.3541 1.3578 1.3674 8.3323 9.7108 5.2295 5.4033 5.6620 5.5219 5.4985 5.4548 5.9159 6.1221 6.1688 6.1906 6.2163 6.3966 6.4655 6.6733 0.3180 0.4097 0.9176 8.5153 0.2415 0.4805 0.9747 0.4816 1.2792 16.2768 4.6160 5.6251 2.4451 0.1420 9.5477 62.1371 5.5139 7.5944 11.7296 4.3612 6.5878 28.1800 2.6043 1.4214 0.1029 16.8362 112.0189 21.1567 4.8891 0.1400 0.1708 84.4012 19.2044 17.2260 16.7296 26.7701 1.9501 60.8606 4.9196 6.7176 1.3480 17.9867 27.2606 25.2543 27.8257 5.6606 4.1864 1.7218 4.2514 17.8081 1.2249 0.5374 57.4649 70.9099 24.0198 9.5530 43.0054 21.4984 7.2166 34.4173 12.1397 62.8648 36.8975 12.4009 15.2225 19.4316 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.04 0.09 0.00 0.02 0.04 0.02 -0.06 0.00 -0.01 0.06 0.11 -0.01 0.04 -0.12 0.01 -0.03 0.12 0.00 -0.01 -0.13 -0.04 -0.02 -0.24 0.02 0.01 0.13 0.01 -0.05 0.01 0.10 -0.22 0.01 0.01 0.04 0.17 -0.03 0.12 0.11 0.00 -0.03 -0.19 -0.03 0.15 -0.16 0.01 -0.06 0.25 0.00 -0.01 -0.24 -0.02 -0.10 -0.29 -0.04 -0.08 -0.35 -0.10 0.15 -0.26 0.05 -0.08 0.05 0.08 -0.01 0.32 -0.08 0.19 0.12 0.01 -0.09 0.04 0.00 0.06 0.07 0.00 0.05 0.08 0.03 -0.01 -0.03 0.00 0.11 0.15 -0.11 0.00 0.16 0.10 0.03 -0.11 -0.06 -0.06 -0.01 -0.07 -0.06 -0.04 0.05 -0.07 -0.12 0.07 -0.04 -0.17 0.12 0.03 -0.03 0.02 0.08 0.25 -0.01 0.22 0.15 -0.09 0.10 0.29 -0.25 -0.09 0.21 0.20 0.05 -0.21 -0.11 -0.10 0.01 -0.04 -0.10 -0.14 -0.07 -0.02 0.04 -0.19 -0.10 -0.03 0.08 -0.12 -0.21 0.13 -0.03 -0.12 -0.04 -0.11 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