Gaussian 09 GINC-KIMIK2032 CBGUSER 000233921 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 172.0972 0 1 AuxInfo=1/0/N:11,13,8,9,10,6,7,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23OO1O1NNC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2;;;s1;s6s7;s4s6;s4s7;s6;s1s3s5;s5;s8;s9;s10;s11;s11;s11;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3997.inp" -scrdir="/scratch/" chk=000233921.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000233921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 4 5 5 5 6 6 6 7 7 8 9 10 11 11 11 13 13 13 7 12 4 12 9 10 12 13 20 8 9 11 8 10 14 15 16 17 18 19 21 22 23 1.3839 1.4203 1.238 1.2066 1.391 1.3826 1.3758 1.4771 1.0164 1.4051 1.3994 1.4889 1.3907 1.4054 1.0932 1.093 1.0924 1.1021 1.0988 1.1021 1.1082 1.1044 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 9 12 12 13 8 8 9 1 1 8 6 6 7 4 4 6 4 4 7 6 6 6 17 17 18 1 1 3 5 5 5 21 21 22 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 9 10 10 13 20 20 9 11 11 8 10 10 7 14 14 6 15 15 7 16 16 17 18 19 18 19 19 3 5 5 21 22 23 22 23 23 122.7194 120.5236 120.6155 118.8609 120.1488 121.2908 118.5579 120.0121 119.9359 120.052 126.3778 111.3098 122.3123 117.555 120.9308 121.5142 121.6449 116.4331 121.922 119.6148 118.6327 121.7525 111.1642 113.3747 111.1569 107.0863 106.6193 107.0878 124.7903 105.3736 129.8361 111.2057 110.3828 110.2935 107.8868 107.8818 109.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 2 2 10 10 2 2 9 9 13 13 20 20 12 12 12 20 20 20 9 9 11 11 8 8 11 11 8 8 8 9 9 9 1 1 10 10 1 1 8 8 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 12 12 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 8 10 3 5 6 15 6 15 7 16 7 16 1 3 1 3 21 22 23 21 22 23 7 14 7 14 4 15 4 15 17 18 19 17 18 19 6 14 6 14 4 16 4 16 -0.0547 179.9611 -0.3412 179.6007 -179.9992 -0.0016 0.0023 179.9999 -179.9989 0.002 -0.0004 -179.9996 179.597 -0.4651 0.1859 -179.8762 0.7384 -118.9715 120.3833 -179.8346 60.4555 -60.1896 0.0021 179.9824 179.998 -0.0218 -0.0032 179.9993 -179.999 0.0035 59.1845 179.886 -59.4159 -120.8197 -0.1182 120.58 -179.9829 0.037 -0.0003 -179.9804 179.9844 -0.0165 -0.0006 179.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4418 LenP2D= 15159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.43D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00670 0.00912 0.01186 0.01420 0.01596 0.01863 0.01904 0.01908 0.01967 0.01979 0.02011 0.02037 0.02070 0.02101 0.02136 0.06852 0.07180 0.07219 0.07371 0.07648 0.12934 0.15628 0.16000 0.16000 0.16000 0.16003 0.16007 0.16085 0.16127 0.16167 0.19790 0.21802 0.23215 0.23573 0.24919 0.24965 0.25007 0.25180 0.26564 0.32495 0.32854 0.33202 0.33228 0.33449 0.33521 0.33835 0.34255 0.34484 0.34640 0.35028 0.35561 0.39495 0.41545 0.43834 0.44896 0.45812 0.46709 0.46984 0.47799 0.51392 0.62656 0.65393 0.93509 RFO step: Lambda=-1.23357385D-07. 1 2 0.00026868 0.00000007 0.00000026 0.00000025 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 2.67352 2.71049 2.51956 2.36670 2.64098 2.62039 2.59041 2.77002 1.92837 2.68758 2.64778 2.86627 2.66965 2.65765 2.05906 2.06026 2.05727 2.08863 2.08382 2.08861 2.08089 2.08853 2.08841 2.16059 2.09957 2.10326 2.08036 2.13054 2.04907 2.10358 2.09687 2.09640 2.08991 2.20567 1.95864 2.11887 2.05127 2.12043 2.11148 2.11843 1.98986 2.17490 2.10056 2.02529 2.15733 1.93403 1.95017 1.93357 1.88586 1.87157 1.88588 2.20052 1.86123 2.22144 1.88757 1.93922 1.93887 1.89718 1.89733 1.90274 -0.00040 3.14078 0.00446 -3.13749 3.14133 0.00004 -0.00017 -3.14146 3.14143 0.00008 -0.00026 3.14158 3.14061 -0.00135 0.00042 -3.14154 0.00679 -2.07406 2.08763 -3.13625 1.06608 -1.05541 -0.00040 3.14136 3.14084 -0.00058 0.00051 -3.14143 -3.14073 0.00052 1.03688 3.14103 -1.03830 -2.10506 -0.00092 2.10293 3.14112 -0.00064 -0.00003 3.14140 -3.14084 0.00048 0.00036 -3.14150 -0.00005 -0.00003 0.00013 0.00003 0.00003 0.00008 0.00005 0.00004 -0.00001 0.00007 -0.00003 -0.00004 0.00006 -0.00004 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00006 0.00003 0.00001 -0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00006 -0.00009 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00005 0.00006 -0.00003 -0.00002 0.00000 0.00005 -0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00006 0.00004 0.00001 -0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00004 0.00001 -0.00005 0.00004 0.00000 -0.00004 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00011 -0.00009 -0.00001 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00006 -0.00006 0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00011 -0.00010 0.00018 0.00001 -0.00001 0.00009 0.00015 0.00016 -0.00003 0.00010 -0.00004 -0.00012 0.00007 -0.00009 0.00002 0.00005 0.00004 0.00004 0.00004 0.00003 0.00001 -0.00002 0.00000 0.00012 0.00010 0.00003 -0.00013 0.00011 -0.00010 -0.00001 -0.00005 0.00008 -0.00003 -0.00013 0.00014 -0.00001 -0.00002 -0.00004 0.00006 0.00013 0.00009 -0.00022 0.00009 0.00002 -0.00011 0.00007 -0.00004 0.00008 -0.00003 -0.00006 -0.00003 -0.00002 0.00035 -0.00033 0.00005 0.00000 0.00006 0.00000 -0.00002 -0.00009 -0.00012 -0.00013 0.00042 0.00043 -0.00005 -0.00006 0.00003 0.00003 0.00006 0.00006 -0.00002 -0.00003 0.00020 0.00021 0.00003 0.00004 -0.00047 -0.00050 -0.00042 -0.00029 -0.00032 -0.00025 0.00001 0.00006 0.00002 0.00006 -0.00003 -0.00002 -0.00003 -0.00002 0.00025 0.00023 0.00022 0.00025 0.00024 0.00023 -0.00002 -0.00006 0.00000 -0.00005 0.00002 0.00003 0.00001 0.00001 -0.00013 -0.00012 0.00019 0.00002 0.00004 0.00015 0.00012 0.00013 -0.00003 0.00015 -0.00005 -0.00014 0.00011 -0.00010 0.00003 0.00006 0.00006 0.00007 0.00007 0.00006 0.00000 -0.00001 0.00000 0.00018 0.00014 0.00005 -0.00019 0.00010 -0.00009 -0.00001 -0.00006 0.00010 -0.00004 -0.00011 0.00013 -0.00002 -0.00002 -0.00005 0.00007 0.00016 0.00010 -0.00027 0.00013 0.00002 -0.00015 0.00008 -0.00006 0.00009 -0.00003 -0.00006 -0.00003 0.00009 0.00026 -0.00034 0.00001 -0.00001 0.00004 0.00002 0.00001 -0.00007 -0.00012 -0.00014 0.00042 0.00054 -0.00005 -0.00005 0.00003 0.00002 0.00006 0.00005 -0.00001 -0.00002 0.00016 0.00027 -0.00003 0.00009 -0.00050 -0.00053 -0.00046 -0.00031 -0.00034 -0.00027 0.00001 0.00006 0.00001 0.00006 -0.00002 -0.00002 -0.00003 -0.00002 0.00027 0.00024 0.00023 0.00027 0.00025 0.00024 -0.00001 -0.00006 0.00000 -0.00005 0.00001 0.00002 0.00000 0.00001 2.67339 2.71037 2.51975 2.36672 2.64102 2.62054 2.59053 2.77015 1.92834 2.68774 2.64773 2.86613 2.66976 2.65755 2.05909 2.06032 2.05733 2.08870 2.08389 2.08867 2.08089 2.08852 2.08841 2.16077 2.09971 2.10330 2.08017 2.13063 2.04898 2.10357 2.09681 2.09650 2.08988 2.20556 1.95877 2.11885 2.05125 2.12037 2.11156 2.11859 1.98996 2.17463 2.10069 2.02531 2.15719 1.93411 1.95011 1.93366 1.88582 1.87151 1.88585 2.20060 1.86149 2.22110 1.88758 1.93920 1.93891 1.89721 1.89734 1.90267 -0.00053 3.14064 0.00488 -3.13695 3.14128 -0.00002 -0.00014 -3.14143 3.14149 0.00014 -0.00028 3.14155 3.14077 -0.00108 0.00039 -3.14145 0.00630 -2.07459 2.08717 -3.13655 1.06575 -1.05568 -0.00039 3.14142 3.14085 -0.00052 0.00048 -3.14144 -3.14076 0.00050 1.03715 3.14127 -1.03807 -2.10479 -0.00067 2.10317 3.14111 -0.00070 -0.00003 3.14135 -3.14083 0.00050 0.00036 -3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000027 0.001176 0.000269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.107931e-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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 8 9 10 11 11 11 13 13 13 7 12 4 12 9 10 12 13 20 8 9 11 8 10 14 15 16 17 18 19 21 22 23 1.4148 1.4343 1.3333 1.2524 1.3975 1.3866 1.3708 1.4658 1.0204 1.4222 1.4011 1.5168 1.4127 1.4064 1.0896 1.0902 1.0887 1.1053 1.1027 1.1052 1.1012 1.1052 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 2 2 9 12 12 13 8 8 9 1 1 8 6 6 7 4 4 6 4 4 7 6 6 6 17 17 18 1 1 3 5 5 5 21 21 22 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 9 10 10 13 20 20 9 11 11 8 10 10 7 14 14 6 15 15 7 16 16 17 18 19 18 19 19 3 5 5 21 22 23 22 23 23 123.7928 120.2967 120.5077 119.1956 122.0707 117.4033 120.526 120.1421 120.1147 119.7433 126.3756 112.222 121.4024 117.5294 121.4915 120.9791 121.3771 114.0106 124.6124 120.3535 116.0404 123.6062 110.8119 111.7365 110.7853 108.0516 107.2329 108.0527 126.0803 106.6405 127.2792 108.1495 111.1089 111.0892 108.7007 108.7092 109.0192 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 12 12 7 7 2 2 10 10 2 2 9 9 13 13 20 20 12 12 12 20 20 20 9 9 11 11 8 8 11 11 8 8 8 9 9 9 1 1 10 10 1 1 8 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 8 10 3 5 6 15 6 15 7 16 7 16 1 3 1 3 21 22 23 21 22 23 7 14 7 14 4 15 4 15 17 18 19 17 18 19 6 14 6 14 4 16 4 -0.0232 179.9534 0.2556 -179.7649 179.9847 0.0022 -0.0096 -179.9921 179.9906 0.0048 -0.0151 179.9991 179.9435 -0.0773 0.0241 -179.9968 0.3893 -118.835 119.6124 -179.6937 61.082 -60.4707 -0.0228 179.9869 179.9569 -0.0335 0.029 -179.9904 -179.9508 0.0298 59.4091 179.9677 -59.4905 -120.6112 -0.0526 120.4893 179.973 -0.0366 -0.0016 179.9888 -179.9571 0.0276 0.0208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.0972 AuxInfo=1/0/N:11,13,8,9,10,6,7,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23OO1O1NNC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2;;;s1;s6s7;s4s6;s4s7;s6;s1s3s5;s5;s8;s9;s10;s11;s11;s11;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.580239 0.000000 2.329925 6.399540 0.000000 3.594808 1.237977 5.226833 0.000000 2.223936 6.754626 2.339944 5.815116 0.000000 3.709172 3.561110 4.148757 2.436308 5.679391 0.000000 1.383918 3.544331 2.862017 2.409800 3.552547 2.390926 0.000000 2.476386 4.070113 2.782263 2.832164 4.302704 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76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|23 H 1S|2S 1.13224 0.85944 0.94096 0.88197 0.99694 1.20564 1.26834 0.17830 0.38533 0.46955 1.13254 0.85910 0.96705 0.95514 1.19798 1.05328 1.11287 0.36519 0.28843 0.39012 1.13243 0.85926 0.97147 0.82942 1.28117 1.06588 1.07753 0.41597 0.22282 0.37601 1.15935 0.83080 0.87893 0.57442 1.02356 1.00737 1.01696 0.05154 0.04722 0.31377 1.15909 0.83129 0.81993 0.69735 0.94093 0.99971 1.18470 0.09266 0.19350 0.46354 1.17439 0.81398 0.76056 0.37219 0.92890 0.90480 0.76044 -0.22748 -0.13132 0.18407 1.17440 0.81400 0.77725 0.27326 0.76138 0.96376 0.83719 -0.07841 -0.08809 0.17748 1.17423 0.81408 0.74207 0.54569 0.92726 0.92129 0.82468 0.03764 0.19751 0.25143 1.17428 0.81410 0.75285 0.50932 0.94528 0.82550 0.85415 0.21316 0.10261 0.21957 1.17422 0.81414 0.74904 0.52053 0.80616 0.95299 0.87912 0.08061 0.18746 0.22385 1.17415 0.81431 0.72358 0.73699 0.92901 0.89211 0.93023 0.22289 0.16789 0.22063 1.17446 0.81431 0.79970 0.11560 0.83901 0.85219 0.80554 0.07976 0.09250 0.14009 1.17425 0.81444 0.73100 0.70302 0.80352 0.93222 0.95054 0.10133 0.19856 0.20248 0.50213 0.18320 0.50918 0.20686 0.50414 0.19768 0.50811 0.25073 0.51197 0.26064 0.50811 0.25074 0.48939 0.17326 0.50259 0.22812 0.51145 0.25368 0.51143 0.25373 4.3969 -1.6558 0.6031 4.7369 -61.2901 -80.2788 -77.9669 18.3115 -5.4431 1.5158 11.8885 -7.1002 -4.7883 18.3115 -5.4431 1.5158 107.0771 4.3666 13.0421 19.6239 -23.8278 14.4454 5.3388 4.3038 8.8280 -7.3444 -2644.2167 -836.9372 -159.7174 218.8654 -101.2884 160.0427 120.6840 -60.7493 110.9231 -717.1057 -559.1436 -166.4402 60.4816 -53.9051 29.8296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:11,13,8,9,10,6,7,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23OO1O1NNC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2;;;s1;s6s7;s4s6;s4s7;s6;s1s3s5;s5;s8;s9;s10;s11;s11;s11;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.701428 0.000000 2.396167 6.601967 0.000000 3.641739 1.333295 5.341685 0.000000 2.249986 6.899235 2.351013 5.888667 0.000000 3.771516 3.653598 4.277679 2.440380 5.766965 0.000000 1.414764 3.643706 2.963292 2.423141 3.609352 2.423995 0.000000 2.523499 4.176475 2.894046 2.843196 4.374189 1.422208 1.412719 0.000000 4.184686 2.368722 5.304869 1.397547 6.383328 1.401146 2.779054 2.446866 0.000000 2.341883 2.361690 4.338182 1.386648 4.561074 2.803511 1.406370 2.458472 2.401358 0.000000 5.066486 4.892425 4.985752 3.821321 6.845787 1.516764 3.823887 2.547131 2.524376 4.320005 0.000000 1.434328 6.064426 1.252401 4.918030 1.370786 4.464036 2.513194 3.050862 5.209516 3.708288 5.484758 0.000000 3.660366 8.346262 2.918025 7.297230 1.465832 6.924967 4.950157 5.503844 7.685927 5.996133 7.837164 2.482236 0.000000 2.820083 5.266049 2.211369 3.932759 4.167214 2.197477 2.183497 1.089607 3.441793 3.446834 2.778905 2.797472 5.066323 0.000000 5.266473 2.518582 6.350855 2.093259 7.472523 2.210710 3.865924 3.464512 1.090240 3.347582 2.804491 6.297189 8.775037 4.388262 0.000000 2.575701 2.547144 4.877157 2.105565 4.560134 3.890752 2.204060 3.463778 3.363841 1.088660 5.406632 4.009102 6.025959 4.374105 4.195272 0.000000 5.297853 5.572190 4.911923 4.470151 6.896799 2.171042 4.180771 2.857886 3.257499 4.832078 1.105255 5.541002 7.780560 2.825971 3.573052 5.904854 0.000000 5.935446 4.863243 6.061110 4.023948 7.834482 2.180681 4.604577 3.470701 2.627313 4.824087 1.102712 6.488586 8.882504 3.849761 2.448799 5.877152 1.786867 0.000000 5.297750 5.570615 4.912019 4.468843 6.898857 2.170700 4.180274 2.858011 3.256493 4.830934 1.105245 5.541845 7.783634 2.826927 3.571935 5.903562 1.779595 1.786872 0.000000 2.299388 6.612826 3.220923 5.753098 1.020450 6.054441 3.710256 4.739278 6.458193 4.372699 7.278610 2.051338 2.170140 4.749748 7.528676 4.132909 7.409062 8.198732 7.411299 0.000000 3.928358 8.602494 2.458847 7.450921 2.089688 6.709864 5.033801 5.301454 7.639578 6.243761 7.435241 2.539306 1.101158 4.668194 8.712209 6.456940 7.297854 8.516570 7.299130 3.020388 0.000000 4.270826 8.867505 3.667998 7.866164 2.130030 7.587159 5.577459 6.180881 8.307411 6.551169 8.514325 3.206945 1.105203 5.769740 9.391652 6.504330 8.363347 9.550169 8.556715 2.575653 1.792882 0.000000 4.273299 8.871894 3.674923 7.871781 2.129736 7.596971 5.582996 6.189883 8.315719 6.554971 8.526026 3.211097 1.105139 5.780103 9.400450 6.505238 8.564638 9.562027 8.379719 2.572042 1.792925 1.799690 0.000000 1.5509985 0.4057472 0.3229395 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= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4851 NPrTT= 25056 LenC2= 4401 LenP2D= 15049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.56D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -644.856491564689 -644.938703902645 -0.082212337955 -644.962432128154 -0.023728225509 -644.511051978068 0.451380150086 -645.136504006802 -0.625452028734 -645.151662693721 -0.015158686919 -645.170718017514 -0.019055323793 -645.174854220709 -0.004136203195 -645.175325505252 -0.000471284543 -645.175337523038 -0.000012017786 -645.175339033684 -0.000001510646 -645.175376551106 -0.000037517422 -645.175376503113 0.000000047993 -645.175376643992 -0.000000140879 -645.175376713422 -0.000000069431 -645.175376755217 -0.000000041795 -645.175376756062 -0.000000000845 -645.175376756095 -0.000000000033 -645.175376756109 -0.000000000014 -645.175376756107 0.000000000001 -645.175376756 20 6.429910360660e+02 -3.056230925694e+03 9.942354407678e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72986947e+00 -6.51460494e-01 2.37292126e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.010483823 0.009373168 -0.002598291 -0.062779799 0.081947160 -0.026331098 0.000190568 -0.063053696 0.019391249 0.047738662 -0.058861503 0.018994798 0.013302329 -0.019464877 0.006562941 -0.006026257 0.010959997 -0.003475887 -0.006895200 0.014094719 -0.004397040 0.004853630 -0.017625411 0.005416996 -0.003364334 -0.017594889 0.005237386 0.010491742 -0.006880754 0.002351068 -0.006248534 -0.013680812 0.003931102 0.012097464 0.065159464 -0.019848533 0.000302783 0.001540043 -0.000686761 -0.002515220 0.002848517 -0.000909577 0.001747692 0.005314999 -0.001543704 -0.005269966 -0.001105020 0.000194564 0.001219248 -0.000575823 0.002298665 -0.002866519 0.002078790 -0.000689939 0.001324076 -0.001717244 -0.001551268 -0.005818496 0.001617112 -0.000671578 -0.004450638 0.005400717 -0.001773875 0.001223970 0.000188837 0.000214676 0.001258978 0.000036507 -0.000115894 0.081947160 0.020552748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -645.190947114098 -645.191058621374 -0.000111507276 -645.191051380251 0.000007241123 -645.191059387802 -0.000008007551 -645.191111182891 -0.000051795089 -645.191110086508 0.000001096383 -645.191111403518 -0.000001317010 -645.191111411818 -0.000000008300 -645.191111461531 -0.000000049714 -645.191111462914 -0.000000001382 -645.191111463062 -0.000000000149 -645.191111463099 -0.000000000037 -645.191111463110 -0.000000000010 -645.191111463 13 6.423062657102e+02 -3.032606514456e+03 9.828643610772e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830037 -18.766581 -18.735203 -14.131279 -14.052150 -10.069024 -9.996920 -9.947120 -9.946553 -9.943213 -9.942847 -9.916566 -9.906529 -1.031212 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1.044122 1.053459 1.058466 1.077503 1.081158 1.122396 1.182713 1.248344 1.263978 1.317613 1.334052 1.372912 1.432114 1.641732 1.664201 1.718765 22.292543 22.350152 22.499077 22.526134 22.597205 22.622061 22.646212 22.722024 31.390439 31.449508 41.502493 41.513537 41.540873 29.115391 29.117395 29.119527 22.046557 22.046154 15.959991 15.957127 15.958136 15.953042 15.954849 15.954700 15.953483 15.955958 2.448017 2.327888 2.746938 2.064321 1.988778 1.747795 1.953842 1.669940 1.516346 1.751699 1.685034 1.643811 1.793522 1.479313 1.231574 1.692606 1.335057 1.277752 2.243381 1.841971 1.687798 1.348035 1.044788 1.546194 1.202775 1.581555 1.579657 1.671397 2.000293 1.540498 2.464462 1.848945 1.687574 2.410612 2.006654 1.976264 1.643392 2.375715 2.494728 1.490803 1.848053 1.735470 1.237745 1.348949 1.757597 1.406581 1.419496 1.884257 1.447865 1.761981 1.377599 0.941089 0.883557 1.803874 1.904025 1.290960 1.367911 1.610259 1.492989 1.918616 1.715589 1.395380 1.344893 1.723297 1.640401 1.281086 1.086372 2.474497 1.955721 1.397295 1.933294 2.344438 1.361382 2.176045 2.614566 2.059043 2.562224 1.512847 1.564168 2.485758 2.292958 2.835868 2.080824 2.726029 3.228258 2.129936 2.453877 2.773310 2.107042 2.415618 2.195942 2.104206 2.660973 2.518122 2.531508 2.698497 2.678253 2.851486 2.666436 2.697174 2.792762 2.896123 2.895734 2.829833 2.831145 2.957887 2.963398 2.765713 2.534858 2.722937 2.529561 2.593373 2.655406 2.847676 2.883004 2.914184 2.834196 3.052718 3.169361 3.460994 3.655993 5.085674 4.939800 5.356497 57.406584 57.394740 57.408662 57.392549 57.400641 57.399870 57.392191 57.388091 80.070853 80.073422 105.846781 105.845196 105.847247 6.423062657102D+02 PT798.600S 2017-12-19T00:45:13.000+01:00 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 O O O N N C C C C C C C C H H H H H H H H H H -0.318703 -0.321688 -0.231950 0.096077 -0.382698 0.459483 0.387777 -0.435879 -0.410825 -0.388134 -0.811785 0.286830 -0.611352 0.314668 0.283960 0.298182 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0.90417 0.90530 0.94865 0.96781 0.98549 1.04068 1.04412 1.05346 1.05847 1.07750 1.08116 1.12240 1.18271 1.24834 1.26398 1.31761 1.33405 1.37291 1.43211 1.64173 1.66420 1.71876 22.29254 22.35015 22.49908 22.52613 22.59721 22.62206 22.64621 22.72202 31.39044 31.44951 41.50249 41.51354 41.54087 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|23 H 1S|2S 1.13229 0.85941 0.94236 0.89221 0.98200 1.19599 1.26917 0.19590 0.39112 0.47401 1.13275 0.85896 0.97848 0.97086 1.16485 0.99984 1.12241 0.39038 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0.48867 0.17390 0.50471 0.22303 0.51063 0.25386 0.51064 0.25398 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C H H H H H H H H H H -0.334460 -0.349971 -0.267813 0.064190 -0.371935 0.435776 0.393158 -0.416928 -0.382235 -0.364115 -0.794104 0.296926 -0.605512 0.316502 0.288973 0.302107 0.240863 0.227089 0.240905 0.337431 0.272260 0.235511 0.235383 0.00000 1.75276756e+00 -7.02951096e-01 2.63268964e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4551 -1.7867 0.6692 4.8464 -61.5234 -81.4526 -78.3549 20.3350 -6.0122 1.8094 12.2535 -7.6756 -4.5779 20.3350 -6.0122 1.8094 112.6595 3.2562 13.5172 19.6164 -25.3371 15.3672 5.5247 4.0971 9.4698 -7.5534 -2714.5340 -864.4170 -162.7245 243.1880 -108.8593 174.9362 125.4015 -64.8313 114.9382 -752.3436 -579.1192 -171.4504 66.1736 -56.9333 33.5666 0 -645.1911115 4.081E-9 4.653E-5 9.1101994,-5.7066112,-3.4035882,15.1185695,-4.4699309,1.345263 C01 [X(C8H10N2O3)] 1.7527676 -0.7029511 0.263269 @ -0.000040958 -0.000089746 0.000018208 -0.000066551 0.000108562 -0.000032202 0.000043461 -0.000033035 0.000017991 -0.000041531 -0.000025781 0.000012927 0.000051390 -0.000008847 0.000022761 -0.000121505 -0.000046028 0.000010654 0.000057478 0.000156875 -0.000037996 0.000058653 -0.000024081 0.000007626 0.000087371 -0.000024547 0.000012621 0.000063562 -0.000097958 0.000033681 0.000029096 0.000065718 -0.000021237 -0.000123365 0.000098365 -0.000059574 0.000037580 -0.000019074 0.000002568 -0.000006065 -0.000012281 -0.000000242 -0.000019880 -0.000018535 0.000006980 0.000018559 0.000015925 -0.000001311 -0.000001439 -0.000012138 0.000017887 -0.000022788 0.000007077 -0.000005083 0.000001206 -0.000019538 -0.000007574 -0.000009583 -0.000012539 0.000007946 -0.000002953 -0.000002558 -0.000000753 0.000003908 -0.000002408 -0.000009160 0.000004356 -0.000003429 0.000003283 172.0972 AuxInfo=1/0/N:11,13,8,9,10,6,7,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23OO1O1NNC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2;;;s1;s6s7;s4s6;s4s7;s6;s1s3s5;s5;s8;s9;s10;s11;s11;s11;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000233921 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:11,13,8,9,10,6,7,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23OO1O1NNC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2;;;s1;s6s7;s4s6;s4s7;s6;s1s3s5;s5;s8;s9;s10;s11;s11;s11;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4493.inp" -scrdir="/scratch/" chk=000233921-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 000233921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000062 0.016798 0.004775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.870111e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 762.2447741539 150 352 150 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:11,13,8,9,10,6,7,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23OO1O1NNC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2;;;s1;s6s7;s4s6;s4s7;s6;s1s3s5;s5;s8;s9;s10;s11;s11;s11;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.701428 0.000000 2.396167 6.601967 0.000000 3.641739 1.333295 5.341685 0.000000 2.249985 6.899235 2.351013 5.888666 0.000000 3.771516 3.653597 4.277678 2.440380 5.766965 0.000000 1.414764 3.643707 2.963291 2.423141 3.609352 2.423995 0.000000 2.523499 4.176475 2.894045 2.843196 4.374189 1.422208 1.412719 0.000000 4.184686 2.368721 5.304869 1.397546 6.383327 1.401146 2.779054 2.446867 0.000000 2.341883 2.361690 4.338182 1.386648 4.561074 2.803511 1.406371 2.458472 2.401358 0.000000 5.066486 4.892425 4.985751 3.821321 6.845787 1.516764 3.823887 2.547131 2.524377 4.320005 0.000000 1.434328 6.064426 1.252401 4.918030 1.370786 4.464036 2.513193 3.050862 5.209516 3.708289 5.484757 0.000000 3.660366 8.346262 2.918025 7.297231 1.465832 6.924967 4.950157 5.503844 7.685927 5.996134 7.837164 2.482237 0.000000 2.820083 5.266049 2.211368 3.932758 4.167214 2.197477 2.183497 1.089607 3.441793 3.446835 2.778905 2.797471 5.066323 0.000000 5.266473 2.518581 6.350855 2.093258 7.472522 2.210709 3.865923 3.464512 1.090240 3.347581 2.804491 6.297189 8.775037 4.388262 0.000000 2.575701 2.547144 4.877157 2.105565 4.560134 3.890752 2.204060 3.463777 3.363840 1.088659 5.406632 4.009102 6.025959 4.374104 4.195271 0.000000 5.297854 5.572190 4.911923 4.470150 6.896799 2.171043 4.180771 2.857886 3.257499 4.832078 1.105255 5.541002 7.780560 2.825971 3.573052 5.904853 0.000000 5.935447 4.863243 6.061110 4.023948 7.834482 2.180681 4.604577 3.470702 2.627314 4.824087 1.102712 6.488586 8.882505 3.849762 2.448800 5.877152 1.786867 0.000000 5.297750 5.570615 4.912019 4.468843 6.898857 2.170699 4.180274 2.858011 3.256493 4.830935 1.105244 5.541845 7.783634 2.826927 3.571935 5.903561 1.779595 1.786872 0.000000 2.299388 6.612826 3.220923 5.753098 1.020449 6.054440 3.710256 4.739278 6.458192 4.372699 7.278609 2.051338 2.170140 4.749747 7.528676 4.132908 7.409062 8.198732 7.411299 0.000000 3.928358 8.602494 2.458847 7.450921 2.089689 6.709864 5.033800 5.301454 7.639578 6.243761 7.435240 2.539306 1.101158 4.668194 8.712208 6.456940 7.297855 8.516571 7.299131 3.020388 0.000000 4.270826 8.867506 3.667998 7.866164 2.130030 7.587159 5.577459 6.180881 8.307411 6.551170 8.514324 3.206945 1.105203 5.769740 9.391651 6.504330 8.363348 9.550170 8.556715 2.575653 1.792881 0.000000 4.273299 8.871895 3.674924 7.871781 2.129737 7.596971 5.582996 6.189883 8.315719 6.554971 8.526026 3.211098 1.105139 5.780103 9.400450 6.505238 8.564639 9.562028 8.379720 2.572042 1.792925 1.799689 0.000000 C8H10N2O3 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 0 172.0972 AuxInfo=1/0/N:11,13,8,9,10,6,7,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23OO1O1NNC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2;;;s1;s6s7;s4s6;s4s7;s6;s1s3s5;s5;s8;s9;s10;s11;s11;s11;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5509984 0.4057472 0.3229395 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= 4851 NPrTT= 25056 LenC2= 4401 LenP2D= 15049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.56D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -644.864864115795 -644.912561079131 -0.047696963336 -644.923693117991 -0.011132038860 -641.661831720641 3.261861397350 -644.797931405909 -3.136099685267 -645.085474854466 -0.287543448558 -645.033205113741 0.052269740725 -645.160249120471 -0.127044006730 -645.185426572321 -0.025177451850 -645.190754615082 -0.005328042761 -645.191033611886 -0.000278996804 -645.191085263550 -0.000051651665 -645.191093658909 -0.000008395359 -645.191102298420 -0.000008639511 -645.191100142584 0.000002155836 -645.191102570300 -0.000002427716 -645.191102617292 -0.000000046992 -645.191102656351 -0.000000039059 -645.191102664940 -0.000000008589 -645.191102665602 -0.000000000662 -645.191102665626 -0.000000000024 -645.191102665629 -0.000000000002 -645.191102666 22 6.423062860785e+02 -3.032606429207e+03 9.828642663093e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861814. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 4.08D+02 1.29D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 3.10D+02 4.59D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 1.72D+00 1.33D-01. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 7.68D-04 3.47D-03. 53 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 9.45D-08 3.09D-05. 9 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 1.09D-11 5.48D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 1.33D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 340 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.816 -5.088 131.177 -0.006 -0.008 54.888 314.524 -58.388 321.237 0.064 -0.077 81.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT813.700S 2017-12-19T00:48:51.000+01:00 -18.83003 -18.76659 -18.73521 -14.13128 -14.05215 -10.06902 -9.99692 -9.94712 -9.94656 -9.94321 -9.94284 -9.91657 -9.90653 -1.03121 -0.99957 -0.95805 -0.87436 -0.82187 -0.73998 -0.72705 -0.67359 -0.65497 -0.61166 -0.57060 -0.55567 -0.51738 -0.48357 -0.47284 -0.44037 -0.43885 -0.41812 -0.41377 -0.39816 -0.39446 -0.39321 -0.38082 -0.37404 -0.37013 -0.35969 -0.34044 -0.33374 -0.32646 -0.27365 -0.24833 -0.24342 -0.22853 -0.19066 -0.18274 -0.07402 -0.05682 -0.01921 0.02972 0.05255 0.06338 0.08549 0.08915 0.09551 0.11618 0.12875 0.13228 0.13538 0.14291 0.15045 0.15619 0.15801 0.16809 0.17206 0.19785 0.20928 0.21263 0.22753 0.23454 0.23986 0.26191 0.26606 0.26626 0.27839 0.29728 0.30092 0.30333 0.32267 0.33636 0.35248 0.35575 0.36279 0.36643 0.37246 0.38938 0.40286 0.41468 0.42793 0.43978 0.45370 0.45878 0.50949 0.52713 0.55333 0.57239 0.58968 0.59570 0.60561 0.61287 0.61447 0.62711 0.69792 0.70018 0.74137 0.74154 0.79997 0.81128 0.83808 0.84030 0.86842 0.87463 0.88372 0.90417 0.90530 0.94862 0.96780 0.98551 1.04067 1.04411 1.05345 1.05846 1.07751 1.08115 1.12239 1.18269 1.24832 1.26395 1.31760 1.33405 1.37292 1.43206 1.64174 1.66421 1.71878 22.29254 22.35016 22.49908 22.52613 22.59720 22.62206 22.64621 22.72202 31.39043 31.44951 41.50250 41.51353 41.54086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C H H H H H H H H H H -0.334468 -0.349960 -0.267794 0.064286 -0.371890 0.435854 0.393165 -0.416966 -0.382345 -0.364237 -0.794179 0.296938 -0.605629 0.316544 0.288990 0.302105 0.240880 0.227105 0.240927 0.337426 0.272296 0.235544 0.235408 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 O N N C C C C C C C C -0.334468 -0.349960 -0.267794 0.064286 -0.034465 0.435854 0.393165 -0.100421 -0.093355 -0.062132 -0.085267 0.296938 0.137618 0.00000 -1.80774140e+00 6.06009692e-01 5.61135570e-03 1.70816300e+02 -5.08764714e+00 1.31176617e+02 -5.74466511e-03 -7.71946961e-03 5.48875163e+01 -9.1798 -2.9683 -0.0011 -0.0010 -0.0006 6.9512 23.2470 44.8043 70.7549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2200 44.8018 70.7299 95.2017 109.0628 158.3370 196.4797 206.7544 234.3731 245.1832 268.7433 312.5794 355.5198 503.9846 509.2597 540.1105 546.4269 593.9310 604.6971 658.1026 665.3838 676.6160 683.2351 830.8688 842.2370 852.9039 887.9637 967.2549 985.7926 996.4008 1036.2920 1048.7860 1081.0979 1126.8431 1133.3838 1152.5921 1163.3085 1196.9233 1271.9842 1284.8366 1324.9759 1399.3311 1407.7898 1432.3571 1458.7418 1461.0085 1467.2137 1481.9021 1483.0962 1513.0029 1547.1122 1612.7756 1704.0836 2986.3206 2987.8721 3066.6964 3070.5084 3097.3828 3118.1711 3207.0367 3210.5204 3228.1977 3575.4558 5.7281 4.8399 1.0433 1.0922 4.1523 3.3953 5.2008 3.9024 3.7580 4.4033 7.6354 4.3536 4.9791 4.9894 5.6633 3.3259 6.8096 1.7483 1.9776 7.2038 2.2381 6.6196 11.4233 1.3767 1.6111 4.5252 1.3392 3.1709 2.6031 4.7751 2.2082 1.5258 2.9660 1.2842 2.1610 1.8187 1.8864 2.2791 1.4801 3.6558 6.4431 1.2474 2.6846 1.1631 1.5139 1.8234 1.0448 1.4723 1.0433 1.3814 4.9379 6.1395 9.5106 1.0352 1.0369 1.1028 1.0980 1.0995 1.0987 1.0932 1.0942 1.0941 1.0774 0.0018 0.0057 0.0031 0.0058 0.0291 0.0502 0.1183 0.0983 0.1216 0.1560 0.3249 0.2506 0.3708 0.7467 0.8654 0.5716 1.1979 0.3634 0.4261 1.8382 0.5838 1.7855 3.1418 0.5600 0.6734 1.9395 0.6221 1.7479 1.4904 2.7932 1.3972 0.9888 2.0425 0.9607 1.6355 1.4235 1.5041 1.9237 1.4109 3.5557 6.6644 1.4391 3.1348 1.4060 1.8981 2.2932 1.3252 1.9049 1.3521 1.8631 6.9636 9.4087 16.2720 5.4394 5.4541 6.1108 6.0992 6.2147 6.2943 6.6243 6.6451 6.7177 8.1149 8.9173 2.2875 0.2874 0.3568 4.0212 1.5767 0.1384 3.4968 3.9661 0.3387 1.2264 13.5341 13.6736 2.7255 3.6314 2.4988 5.0560 71.1192 56.5298 2.8947 18.9677 3.5835 33.4467 1.8963 81.8607 35.1590 13.8004 49.6622 4.2805 16.0776 7.3083 14.6035 192.9448 0.1550 560.8538 41.1945 83.8190 152.2047 8.0017 11.5021 59.8380 18.0904 91.5958 27.1554 125.7107 73.0105 15.0295 32.9627 16.7028 231.8979 135.4803 76.7965 266.5744 74.6044 18.3696 32.1805 15.1086 18.5343 3.6135 3.1745 9.1917 2.8481 48.7882 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.18 0.00 0.00 0.16 0.00 0.00 0.43 0.00 0.00 0.06 0.00 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 -0.18 0.00 0.00 0.06 0.00 0.00 0.05 -0.06 0.05 -0.18 0.00 0.00 -0.06 0.06 -0.05 -0.18 0.00 0.00 -0.46 0.00 0.00 0.35 -0.02 -0.30 -0.13 0.02 0.29 -0.13 0.00 0.00 0.28 0.00 0.00 -0.13 0.00 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 0.17 0.00 0.00 0.12 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 -0.31 0.00 0.00 0.18 0.00 0.00 -0.23 0.00 0.00 0.13 0.11 0.01 -0.07 0.00 0.00 -0.25 -0.11 -0.01 -0.07 0.00 0.00 -0.11 0.00 0.00 -0.24 -0.17 -0.05 -0.43 0.16 0.05 -0.43 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.02 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