Gaussian 09 GINC-KIMIK2024 CBGUSER 000289748 EM64L-G09RevD.01 27-Apr-2018 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 164.11979999999994 0 1 AuxInfo=1/0/N:12,6,7,8,9,10,13,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:23O1NN1C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s4;s1s2;s11;s3s10;s6;s7;s8;s9;s10;s10;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32652.inp" -scrdir="/scratch/" chk=000289748.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 000289748 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 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 2 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 12 12 12 11 5 11 20 13 6 7 10 8 9 8 14 9 15 16 17 13 18 19 12 21 22 23 1.265 1.4238 1.3997 1.0232 1.2067 1.4141 1.4164 1.5335 1.4199 1.4217 1.4087 1.0956 1.4086 1.0974 1.0978 1.091 1.4719 1.1087 1.1077 1.5293 1.1059 1.0992 1.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 6 6 7 2 2 8 4 4 8 4 4 9 5 5 6 5 5 7 4 4 4 13 13 18 1 1 2 11 11 11 21 21 22 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 20 20 7 10 10 8 9 9 8 14 14 9 15 15 6 16 16 7 17 17 13 18 19 18 19 19 2 12 12 21 22 23 22 23 23 128.8214 115.1965 115.9821 118.5074 122.6504 118.8386 117.6202 123.1379 119.2418 120.4913 120.032 119.4763 121.7658 119.6811 118.5531 120.6741 119.9579 119.3679 119.3196 119.3401 121.3402 114.5906 109.8863 109.9205 107.8291 108.0585 106.1962 123.5978 122.7849 113.6172 111.349 108.5242 111.3695 108.6962 108.1246 108.7103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 3 3 13 13 10 10 14 14 -1 -2 179.9542 estimate D2E/DX2|estimate D2E/DX2 179.8586 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 11 11 20 20 5 5 20 20 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 9 9 2 2 8 8 4 4 14 14 4 4 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 9 8 9 1 12 1 12 8 14 8 14 9 15 9 15 13 18 19 13 18 19 6 16 6 16 7 17 7 17 5 16 5 16 5 17 5 17 21 22 23 21 22 23 179.7753 -0.3182 -0.1647 179.7418 -0.0497 179.9392 179.8898 -0.1212 -0.0476 179.7165 179.2491 -0.9868 0.0946 -179.8358 -179.2294 0.8402 7.2453 -114.3293 129.1462 -173.4602 64.9652 -51.5594 179.9468 0.0452 0.0365 -179.8651 -179.8962 0.0203 0.0089 179.9254 -0.0168 179.8854 -179.7821 0.12 -0.0755 -179.9903 179.8556 -0.0591 119.2898 -0.31 -119.9396 -60.6993 179.7009 60.0713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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= 4395 LenP2D= 15173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.14D-04 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 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00378 0.00923 0.01221 0.01375 0.01538 0.01683 0.01691 0.01820 0.01857 0.01884 0.01908 0.01918 0.01935 0.01938 0.06015 0.06967 0.07192 0.07287 0.07878 0.08030 0.15975 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16020 0.16029 0.16221 0.21986 0.22644 0.23011 0.23145 0.23887 0.24982 0.25000 0.25021 0.28456 0.29560 0.30196 0.32716 0.33034 0.33038 0.33429 0.33774 0.33930 0.33972 0.34200 0.34764 0.36791 0.39616 0.40121 0.42487 0.42708 0.42787 0.43614 0.43839 0.44250 0.46051 0.77942 1.01547 RFO step: Lambda=-1.99874292D-07. 1 2 0.00086199 0.00000047 0.00000037 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.39053 2.69065 2.64497 1.93351 2.25407 2.67206 2.67685 2.89821 2.68314 2.68686 2.66227 2.07031 2.66154 2.07390 2.07451 2.06173 2.78133 2.09430 2.09428 2.88991 2.08996 2.07715 2.08979 2.24875 2.01031 2.02412 2.06823 2.14195 2.07301 2.05278 2.14935 2.08105 2.10294 2.09515 2.08509 2.12540 2.08865 2.06914 2.10629 2.09368 2.08321 2.08246 2.08295 2.11778 2.00046 1.91784 1.91786 1.88412 1.88409 1.85337 2.15739 2.14279 1.98301 1.94324 1.89404 1.94400 1.89682 1.88716 1.89759 3.14075 3.14170 3.13804 -0.00330 -0.00203 3.13982 0.00140 -3.14008 3.14146 -0.00002 0.00018 3.14155 -3.14115 0.00021 -0.00033 3.14135 3.14102 -0.00048 0.00068 -2.12431 2.12565 -3.14066 1.01754 -1.01569 3.14156 -0.00026 -0.00028 3.14109 3.14147 0.00022 0.00014 -3.14111 0.00012 -3.14125 -3.14125 0.00056 0.00017 3.14141 -3.14151 -0.00027 2.07518 -0.01174 -2.10007 -1.06653 3.12974 1.04141 -0.00002 -0.00009 -0.00005 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00005 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00015 0.00008 0.00008 0.00003 -0.00005 0.00002 0.00009 -0.00012 0.00004 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00011 0.00006 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00005 -0.00005 0.00000 -0.00010 0.00008 0.00002 -0.00006 -0.00002 -0.00007 0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00003 -0.00019 -0.00010 -0.00013 0.00003 0.00000 0.00000 0.00000 -0.00024 0.00012 0.00012 -0.00011 0.00019 -0.00007 0.00014 -0.00017 0.00003 0.00005 0.00007 -0.00011 0.00008 -0.00006 -0.00002 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 0.00004 0.00003 -0.00007 0.00004 -0.00002 0.00006 -0.00004 -0.00014 0.00008 0.00006 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00006 0.00029 -0.00009 -0.00014 -0.00014 -0.00019 0.00031 0.00012 0.00036 0.00017 -0.00011 -0.00010 -0.00017 -0.00016 0.00004 0.00011 0.00009 0.00017 -0.00036 -0.00030 -0.00023 -0.00041 -0.00036 -0.00029 0.00000 0.00002 0.00005 0.00007 -0.00007 -0.00004 -0.00012 -0.00009 0.00007 0.00005 0.00006 0.00004 0.00008 0.00005 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00020 0.00020 0.00021 -0.00001 -0.00008 -0.00002 0.00000 0.00011 -0.00005 -0.00003 0.00013 0.00002 0.00000 -0.00004 0.00003 0.00005 -0.00001 0.00000 0.00002 0.00029 0.00011 0.00020 0.00000 0.00000 0.00000 0.00001 -0.00018 0.00009 0.00009 0.00022 -0.00035 0.00013 0.00006 -0.00012 0.00006 -0.00009 -0.00012 0.00020 -0.00018 0.00013 0.00005 -0.00003 0.00005 -0.00001 0.00002 0.00000 -0.00002 -0.00005 0.00020 -0.00002 -0.00002 -0.00018 0.00009 -0.00012 0.00007 0.00005 -0.00004 -0.00001 0.00006 0.00002 -0.00001 -0.00002 0.00005 -0.00008 0.00045 0.00050 0.00042 0.00046 0.00017 -0.00108 0.00020 -0.00104 0.00014 0.00023 0.00036 0.00045 -0.00009 -0.00023 -0.00029 -0.00043 -0.00076 -0.00085 -0.00105 -0.00055 -0.00063 -0.00084 -0.00007 -0.00006 -0.00011 -0.00011 0.00013 0.00016 0.00017 0.00021 -0.00004 -0.00005 -0.00013 -0.00014 -0.00007 -0.00011 0.00007 0.00003 -0.00111 -0.00110 -0.00111 0.00012 0.00013 0.00012 -0.00001 -0.00013 -0.00007 0.00001 0.00001 0.00003 -0.00002 0.00007 0.00000 -0.00007 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00004 0.00010 0.00001 0.00006 0.00003 0.00000 -0.00001 0.00000 -0.00042 0.00021 0.00021 0.00010 -0.00016 0.00006 0.00021 -0.00030 0.00009 -0.00004 -0.00005 0.00009 -0.00010 0.00007 0.00002 -0.00007 0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00013 0.00001 -0.00004 -0.00012 0.00004 -0.00026 0.00015 0.00011 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00011 0.00021 0.00036 0.00036 0.00027 0.00027 0.00048 -0.00095 0.00057 -0.00086 0.00003 0.00013 0.00019 0.00029 -0.00005 -0.00011 -0.00020 -0.00027 -0.00112 -0.00115 -0.00128 -0.00096 -0.00099 -0.00112 -0.00007 -0.00005 -0.00007 -0.00004 0.00006 0.00012 0.00005 0.00011 0.00003 0.00000 -0.00007 -0.00010 0.00001 -0.00006 0.00007 0.00001 -0.00110 -0.00109 -0.00108 0.00032 0.00033 0.00033 2.39051 2.69052 2.64490 1.93352 2.25409 2.67208 2.67683 2.89828 2.68314 2.68678 2.66226 2.07031 2.66156 2.07388 2.07451 2.06178 2.78143 2.09431 2.09434 2.88994 2.08996 2.07714 2.08980 2.24833 2.01051 2.02434 2.06833 2.14178 2.07307 2.05299 2.14905 2.08114 2.10291 2.09510 2.08518 2.12530 2.08872 2.06917 2.10622 2.09372 2.08324 2.08246 2.08292 2.11780 2.00044 1.91796 1.91787 1.88408 1.88397 1.85341 2.15714 2.14294 1.98311 1.94324 1.89403 1.94404 1.89682 1.88715 1.89758 3.14086 3.14191 3.13840 -0.00294 -0.00176 3.14009 0.00188 -3.14103 -3.14116 -0.00088 0.00021 -3.14150 -3.14096 0.00050 -0.00038 3.14124 3.14082 -0.00075 -0.00044 -2.12546 2.12437 3.14157 1.01655 -1.01681 3.14148 -0.00030 -0.00035 3.14105 3.14153 0.00034 0.00019 -3.14099 0.00015 -3.14125 -3.14132 0.00047 0.00018 3.14135 -3.14144 -0.00027 2.07408 -0.01283 -2.10115 -1.06621 3.13007 1.04174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000032 0.002954 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.194691e-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 2 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 12 12 12 11 5 11 20 13 6 7 10 8 9 8 14 9 15 16 17 13 18 19 12 21 22 23 1.265 1.4238 1.3997 1.0232 1.1928 1.414 1.4165 1.5337 1.4199 1.4218 1.4088 1.0956 1.4084 1.0975 1.0978 1.091 1.4718 1.1083 1.1082 1.5293 1.106 1.0992 1.1059 -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|-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 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 5 5 11 6 6 7 2 2 8 4 4 8 4 4 9 5 5 6 5 5 7 4 4 4 13 13 18 1 1 2 11 11 11 21 21 22 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 20 20 7 10 10 8 9 9 8 14 14 9 15 15 6 16 16 7 17 17 13 18 19 18 19 19 2 12 12 21 22 23 22 23 23 128.8441 115.182 115.9738 118.5009 122.7244 118.7747 117.6158 123.1488 119.2355 120.4898 120.0434 119.4668 121.7763 119.6706 118.5531 120.6815 119.9592 119.3592 119.3159 119.3444 121.3397 114.6179 109.884 109.8851 107.9519 107.9506 106.1904 123.6095 122.7727 113.6178 111.3396 108.5205 111.3832 108.6798 108.1265 108.724 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0 A37 3 13 10 14 -1 179.9518 -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 11 11 20 20 5 5 20 20 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 9 9 2 2 8 8 4 4 14 14 4 4 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 8 9 8 9 1 12 1 12 8 14 8 14 9 15 9 15 13 18 19 13 18 19 6 16 6 16 7 17 7 17 5 16 5 16 5 17 5 17 21 22 23 21 22 179.7964 -0.1889 -0.1162 179.8985 0.0801 -179.9133 -180.0079 -0.0013 0.0106 -180.0023 -179.9748 0.0123 -0.019 179.9863 179.967 -0.0277 0.039 -121.7138 121.7908 180.0536 58.3008 -58.1946 179.998 -0.0148 -0.0161 179.9711 179.9929 0.0128 0.0079 -179.9722 0.0068 -179.9805 -179.9804 0.0323 0.0098 179.9895 -179.9954 -0.0157 118.899 -0.6725 -120.3251 -61.1076 179.3209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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-0.10894 -0.76639 0.62247 -0.42576 -0.75038 -0.05983 0.38035 0.10889 0.01202 0.06027 -0.28687 0.18828 -0.03527 -0.09518 -0.04019 -0.10369 -0.00653 0.01356 0.00353 -0.12842 -0.00112 -0.00118 0.00339 0.00500 -0.00033 0.00113 -0.00648 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13252 0.85920 0.97367 0.86272 1.32802 1.02970 1.01989 0.44637 0.26107 0.34345 1.15915 0.83112 0.82429 0.74546 0.96958 1.03058 1.11894 0.10899 0.24611 0.40667 1.16047 0.82960 0.95546 0.76132 0.90432 0.94910 0.84086 0.20439 0.19595 0.22705 1.17438 0.81404 0.75314 0.39846 0.86631 0.89110 0.82707 -0.12029 -0.12934 0.09199 1.17440 0.81410 0.76593 0.31103 0.81394 0.91458 0.84066 -0.10327 -0.10730 0.08705 1.17438 0.81401 0.75115 0.56806 0.92741 0.88691 0.80148 0.09143 0.15186 0.20146 1.17438 0.81403 0.74938 0.57121 0.91957 0.88748 0.80824 0.03673 0.17083 0.22930 1.17433 0.81409 0.74618 0.55540 0.91780 0.88485 0.82592 0.13282 0.16543 0.23532 1.17435 0.81405 0.75087 0.55861 0.93980 0.88371 0.80102 0.08487 0.15140 0.19695 1.17420 0.81420 0.72673 0.67861 0.87302 0.88951 0.94938 0.08187 0.14438 0.19411 1.17458 0.81419 0.79408 0.24691 0.88095 0.82222 0.76401 0.08058 0.07623 0.13166 1.17419 0.81430 0.72473 0.72683 0.88513 0.93097 0.92365 0.17865 0.23321 0.20731 1.17468 0.81376 0.78834 0.34280 0.83964 0.86488 0.78257 0.18367 0.15095 0.20954 0.51312 0.23389 0.51540 0.25375 0.51507 0.26316 0.50474 0.18318 0.50132 0.23317 0.50195 0.23582 0.49767 0.19145 0.50487 0.25698 0.50474 0.22489 0.50497 0.25758 2.9166 0.5341 1.0017 3.1297 -86.6750 -77.7478 -75.5752 26.0276 11.5359 3.1607 -6.6756 2.2515 4.4241 26.0276 11.5359 3.1607 142.4709 -42.1839 26.7334 10.5916 -44.8441 17.3118 -8.1328 -13.6180 13.3838 -3.3249 -4619.0476 -489.1085 -212.0134 667.6054 66.7892 260.2830 -67.5751 -67.2393 -78.4177 -909.9134 -716.4471 -109.1497 -48.0075 -12.5094 73.5919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:12,6,7,8,9,10,13,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:23O1NN1C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s4;s1s2;s11;s3s10;s6;s7;s8;s9;s10;s10;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349347 0.000000 8.860546 7.358405 0.000000 5.360248 4.273183 3.585282 0.000000 2.993424 1.423833 6.048807 2.850757 0.000000 5.390495 3.734934 3.623481 1.413992 2.458074 0.000000 4.274960 3.769517 4.947856 1.416528 2.442585 2.432579 0.000000 4.391152 2.432591 4.984239 2.450634 1.419854 1.408815 2.804902 0.000000 2.915663 2.502572 6.029721 2.468085 1.421824 2.833293 1.408425 2.451431 0.000000 6.768569 5.806584 2.664621 1.533669 4.383631 2.587701 2.539727 3.875623 3.853478 0.000000 1.265011 1.399657 8.595590 5.296691 2.546806 4.994139 4.484457 3.778219 3.080812 6.800898 0.000000 2.456281 2.452103 9.804788 6.677332 3.839529 6.182242 5.973979 4.843805 4.582345 8.203159 1.529276 0.000000 7.881808 6.576556 1.192804 2.529623 5.201964 2.914962 3.828294 4.323709 4.997693 1.471817 7.730814 9.026360 0.000000 6.423720 4.600661 2.917353 2.179628 3.445469 1.095562 3.430964 2.168759 3.928807 2.812448 5.928958 7.005757 2.547371 0.000000 4.698854 4.656790 5.359185 2.179460 3.430560 3.429852 1.097459 3.902326 2.160017 2.726186 5.157353 6.682483 4.175657 4.343283 0.000000 4.902958 2.646353 5.401567 3.439644 2.185836 2.169424 3.902653 1.097782 3.448603 4.755007 4.043196 4.801401 4.948434 2.485969 5.000092 0.000000 2.198264 2.745665 7.044684 3.459920 2.175387 3.924288 2.184587 3.437793 1.091023 4.724130 2.787956 4.309225 5.970750 5.019775 2.500640 4.347636 0.000000 7.014350 6.262796 3.185937 2.176364 4.860610 3.310632 2.826446 4.504060 4.167569 1.108255 7.158638 8.593988 2.097612 3.586505 2.740916 5.416063 4.916818 0.000000 7.014953 6.262289 3.185840 2.176371 4.860149 3.311066 2.825737 4.504160 4.166772 1.108246 7.158799 8.594237 2.097587 3.587324 2.739923 5.416461 4.915888 1.772390 0.000000 3.222794 1.023172 7.505796 4.768439 2.076999 3.945249 4.519577 2.539168 3.380969 6.283978 2.064053 2.507089 6.858998 4.624746 5.489177 2.303161 3.749671 6.807131 6.806377 0.000000 3.177668 2.764351 9.912662 6.945781 4.136110 6.332246 6.361087 4.969900 5.015530 8.468484 2.189234 1.105957 9.199500 7.075586 7.128601 4.785945 4.857645 8.984063 8.804432 2.570012 0.000000 2.563304 3.369493 10.707700 7.444848 4.671338 7.089315 6.590118 5.800435 5.181791 8.946742 2.148201 1.099180 9.869857 7.969149 7.170827 5.849004 4.694515 9.276924 9.279886 3.575881 1.791655 0.000000 3.185549 2.754522 9.898578 6.936814 4.127050 6.318416 6.357141 4.954708 5.013096 8.459877 2.189717 1.105871 9.187557 7.059128 7.127834 4.765843 4.860967 8.798610 8.975949 2.552430 1.790840 1.792081 0.000000 2.9102321 0.3172888 0.2871371 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= 4397 LenP2D= 15176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.15D-04 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 -570.795315280896 -570.684324313257 0.110990967639 -570.956435097463 -0.272110784206 -570.989531806355 -0.033096708891 -571.039391235369 -0.049859429014 -571.043203869587 -0.003812634218 -571.044294965522 -0.001091095935 -571.044375112594 -0.000080147072 -571.044390967829 -0.000015855235 -571.044337907425 0.000053060404 -571.044338038382 -0.000000130957 -571.044338096163 -0.000000057781 -571.044338152320 -0.000000056157 -571.044338173716 -0.000000021395 -571.044338174961 -0.000000001246 -571.044338175046 -0.000000000085 -571.044338175084 -0.000000000038 -571.044338175077 0.000000000008 -571.044338175 18 5.681074520282e+02 -2.700961220349e+03 8.760231175908e+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. 1.14747723e+00 2.10118915e-01 3.94108117e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000007150 0.000025694 -0.000018488 -0.000026759 -0.000005967 0.000001508 0.016255703 -0.019816267 -0.007253445 0.000216550 0.000043840 0.000049506 0.000021464 -0.000012751 0.000023342 0.000017401 0.000024682 -0.000027878 -0.000036865 -0.000045091 0.000020320 -0.000018833 -0.000007708 -0.000012175 0.000007943 0.000017487 -0.000007319 0.000075188 -0.000014465 0.000009496 0.000012901 -0.000020113 -0.000000105 -0.000002480 -0.000012105 0.000014502 -0.016419533 0.019910188 0.007308801 -0.000024926 -0.000004227 -0.000008044 0.000003989 -0.000009185 0.000005280 -0.000006576 -0.000010244 0.000011081 -0.000000952 -0.000000246 -0.000009192 -0.000033160 -0.000096755 0.000015971 -0.000034400 0.000027952 -0.000105010 0.000001576 0.000011223 -0.000018572 0.000001562 -0.000002366 0.000000342 -0.000000957 -0.000001632 0.000000689 -0.000001684 -0.000001945 -0.000000610 0.019910188 0.004550956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -571.044240541981 -571.044747635420 -0.000507093439 -571.044751603603 -0.000003968183 -571.044751870433 -0.000000266830 -571.044752556376 -0.000000685942 -571.044705204830 0.000047351546 -571.044705417918 -0.000000213089 -571.044705325486 0.000000092432 -571.044705437141 -0.000000111655 -571.044705443053 -0.000000005912 -571.044705443201 -0.000000000148 -571.044705443237 -0.000000000035 -571.044705443243 -0.000000000006 -571.044705443 13 5.681561571276e+02 -2.701678477140e+03 8.763529830725e+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 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 V V -18.748626 -14.054097 -14.020621 -10.019268 -9.966765 -9.957660 -9.956487 -9.934538 -9.922347 -9.919789 -9.918903 -9.914283 -9.911538 -0.961975 -0.874562 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1.039283 1.046201 1.059623 1.060475 1.070588 1.136503 1.192328 1.219867 1.273288 1.299603 1.349367 1.357978 1.413394 1.454093 1.661088 22.282482 22.399991 22.495642 22.540255 22.565936 22.600427 22.607712 22.662022 22.713030 22.770158 31.480158 31.484223 41.532330 29.117464 22.044780 22.047832 15.958930 15.957029 15.956310 15.949143 15.955897 15.954548 15.954535 15.954666 15.954927 15.954210 2.459738 2.105540 2.199279 1.550321 1.568438 1.530108 1.593885 1.647633 1.525974 1.547060 1.602845 1.248790 1.555629 1.302224 1.497359 0.952177 1.084296 1.321950 1.460839 1.247194 1.299590 1.107348 2.005461 1.587160 1.314320 1.433073 1.913607 1.463361 1.495554 1.597409 1.139345 2.387237 1.573064 1.741523 1.409368 1.799894 1.905525 1.759705 1.228776 1.286245 1.337113 1.678645 1.271974 1.477823 1.341914 1.163843 1.237218 1.319323 1.332634 1.187113 0.994971 1.665718 1.683393 1.556041 1.351378 1.157364 2.071080 1.188499 1.245348 1.247654 1.777399 1.266012 1.638851 1.657467 1.285962 1.309640 1.515237 1.714122 1.766985 1.976409 1.662922 1.285949 2.401481 1.946890 1.837427 1.529786 2.102347 2.458588 1.441635 1.460052 1.954045 1.734061 2.037811 3.012428 1.517083 2.278044 2.412531 2.090084 2.675801 2.940907 1.911197 2.278819 2.021112 2.378660 2.128631 2.449509 2.393627 2.668249 3.157519 3.011224 3.034937 2.671689 3.038405 2.835710 2.838620 3.056049 3.259008 2.951061 3.077957 2.535034 3.104359 2.576505 2.822634 2.738150 2.822216 2.677998 2.541376 2.836562 3.217018 3.516095 2.834462 3.533643 3.180368 4.999870 57.410843 57.405703 57.414935 57.410348 57.408224 57.386522 57.397808 57.382741 57.397997 57.382405 80.071958 80.061480 105.846629 5.681561571276D+02 PT786.700S 2018-04-27T14:19:24.000+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 O N N C C C C C C C C C C H H H H H H H H H H -0.256606 -0.440892 -0.028516 0.433138 0.488869 -0.368163 -0.361162 -0.452142 -0.355639 -0.525991 0.214595 -0.798969 -0.150825 0.252995 0.230846 0.221776 0.312085 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13252 0.85920 0.97368 0.86271 1.32760 1.03019 1.01980 0.44627 0.25839 0.34624 1.15915 0.83112 0.82429 0.74547 0.96972 1.02731 1.12205 0.10946 0.24034 0.41206 1.16044 0.82961 0.95327 0.75211 0.91149 0.94332 0.85381 0.19950 0.19528 0.21977 1.17438 0.81404 0.75310 0.39890 0.86647 0.89333 0.82461 -0.11881 -0.14169 0.10532 1.17440 0.81410 0.76592 0.31108 0.81379 0.91752 0.83788 -0.10277 -0.11844 0.09732 1.17438 0.81401 0.75112 0.56853 0.92722 0.88935 0.79924 0.09084 0.15127 0.20367 1.17438 0.81403 0.74935 0.57085 0.91957 0.89130 0.80462 0.03442 0.16754 0.23110 1.17433 0.81409 0.74616 0.55533 0.91773 0.88703 0.82382 0.13414 0.16154 0.23864 1.17435 0.81405 0.75083 0.55882 0.93953 0.88711 0.79789 0.08443 0.14953 0.19974 1.17420 0.81420 0.72644 0.67944 0.87182 0.89688 0.94327 0.08136 0.15198 0.18676 1.17458 0.81419 0.79407 0.24688 0.88085 0.82408 0.76226 0.08077 0.07448 0.13338 1.17419 0.81430 0.72474 0.72681 0.88509 0.93146 0.92320 0.17854 0.23463 0.20605 1.17466 0.81375 0.78674 0.33676 0.84551 0.86044 0.79488 0.18364 0.15893 0.20191 0.51315 0.23392 0.51542 0.25387 0.51508 0.26321 0.50478 0.18324 0.50171 0.23505 0.50171 0.23506 0.49768 0.19144 0.50484 0.25688 0.50474 0.22491 0.50501 0.25771 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C H H H H H H H H H H -0.256588 -0.440969 -0.018612 0.430364 0.489215 -0.369634 -0.357155 -0.452817 -0.356287 -0.526350 0.214446 -0.799001 -0.157208 0.252927 0.230713 0.221710 0.311983 0.263241 0.263227 0.310879 0.238283 0.270356 0.237279 0.00000 1.14952385e+00 2.85717329e-01 2.55741962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9218 0.7262 0.6500 3.0801 -86.7857 -77.1233 -75.7472 25.4076 12.8216 2.6369 -6.9003 2.7621 4.1382 25.4076 12.8216 2.6369 143.5373 -38.9097 23.5248 7.7931 -40.6497 8.4782 -7.3982 -13.2329 11.5365 -0.8087 -4626.8555 -478.5038 -208.7564 646.6145 112.7619 248.0236 -71.3949 -55.2989 -82.3891 -897.6717 -718.0922 -109.1719 -60.2514 -4.8580 71.3478 0 -571.0447054 9.391E-9 2.338E-5 -5.1302307,2.0535685,3.0766622,18.8899131,9.5325129,1.9605054 C01 [X(C10H10N2O1)] 1.1495239 0.2857173 0.255742 @ -0.000066906 0.000030365 -0.000016394 -0.000027976 -0.000017747 -0.000026673 0.000001474 -0.000004277 -0.000001816 0.000077622 -0.000032831 -0.000015113 0.000023383 -0.000013891 -0.000009625 -0.000005271 0.000041633 0.000014647 -0.000038275 -0.000020041 -0.000020537 -0.000012692 -0.000002674 -0.000000050 0.000057142 0.000053284 0.000032333 0.000026718 -0.000031095 0.000006450 -0.000004845 -0.000049316 0.000031036 0.000006918 0.000017782 -0.000013286 -0.000033868 0.000035348 0.000014222 -0.000007615 -0.000012022 -0.000000824 0.000007455 0.000005146 0.000004244 0.000001027 0.000001419 0.000002507 0.000022004 -0.000014786 -0.000003955 -0.000018028 0.000000707 0.000002403 -0.000012235 0.000011778 -0.000018572 0.000000134 0.000000218 0.000011683 0.000002248 0.000000667 0.000001441 -0.000002788 -0.000000621 0.000003701 0.000004375 0.000000954 0.000002179 164.11979999999994 AuxInfo=1/0/N:12,6,7,8,9,10,13,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:23O1NN1C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s4;s1s2;s11;s3s10;s6;s7;s8;s9;s10;s10;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000289748 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:12,6,7,8,9,10,13,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:23O1NN1C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s4;s1s2;s11;s3s10;s6;s7;s8;s9;s10;s10;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27259.inp" -scrdir="/scratch/" chk=000289748-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289748 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 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| 0.000102 0.000035 0.024059 0.005687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.993632e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.1246208678 150 352 150 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 164.11979999999994 AuxInfo=1/0/N:12,6,7,8,9,10,13,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:23O1NN1C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s4;s1s2;s11;s3s10;s6;s7;s8;s9;s10;s10;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349346 0.000000 8.860546 7.358405 0.000000 5.360248 4.273184 3.585282 0.000000 2.993424 1.423833 6.048807 2.850757 0.000000 5.390494 3.734934 3.623482 1.413992 2.458073 0.000000 4.274960 3.769518 4.947856 1.416529 2.442585 2.432580 0.000000 4.391152 2.432592 4.984239 2.450634 1.419854 1.408814 2.804902 0.000000 2.915662 2.502572 6.029722 2.468086 1.421823 2.833293 1.408426 2.451431 0.000000 6.768569 5.806585 2.664621 1.533669 4.383631 2.587701 2.539727 3.875623 3.853479 0.000000 1.265011 1.399656 8.595590 5.296691 2.546805 4.994138 4.484457 3.778219 3.080812 6.800897 0.000000 2.456281 2.452103 9.804788 6.677332 3.839529 6.182242 5.973980 4.843805 4.582344 8.203160 1.529277 0.000000 7.881807 6.576556 1.192805 2.529622 5.201963 2.914962 3.828294 4.323709 4.997693 1.471816 7.730813 9.026360 0.000000 6.423720 4.600662 2.917353 2.179628 3.445469 1.095562 3.430964 2.168759 3.928808 2.812448 5.928958 7.005757 2.547371 0.000000 4.698853 4.656790 5.359186 2.179460 3.430560 3.429852 1.097459 3.902326 2.160016 2.726186 5.157352 6.682482 4.175657 4.343283 0.000000 4.902957 2.646353 5.401567 3.439644 2.185836 2.169423 3.902653 1.097781 3.448602 4.755007 4.043195 4.801401 4.948433 2.485968 5.000091 0.000000 2.198264 2.745665 7.044685 3.459920 2.175388 3.924288 2.184587 3.437794 1.091023 4.724130 2.787957 4.309226 5.970749 5.019775 2.500639 4.347636 0.000000 7.014349 6.262796 3.185938 2.176363 4.860609 3.310633 2.826445 4.504060 4.167569 1.108255 7.158637 8.593988 2.097612 3.586505 2.740916 5.416062 4.916817 0.000000 7.014953 6.262290 3.185840 2.176372 4.860150 3.311067 2.825738 4.504160 4.166773 1.108246 7.158799 8.594237 2.097587 3.587325 2.739924 5.416461 4.915889 1.772391 0.000000 3.222794 1.023172 7.505795 4.768439 2.076999 3.945248 4.519578 2.539167 3.380968 6.283977 2.064053 2.507090 6.858998 4.624745 5.489177 2.303160 3.749672 6.807131 6.806378 0.000000 3.177668 2.764350 9.912663 6.945782 4.136110 6.332246 6.361088 4.969900 5.015530 8.468484 2.189234 1.105957 9.199500 7.075586 7.128601 4.785945 4.857646 8.984063 8.804433 2.570012 0.000000 2.563304 3.369493 10.707701 7.444849 4.671339 7.089315 6.590119 5.800435 5.181791 8.946742 2.148202 1.099180 9.869856 7.969149 7.170827 5.849005 4.694516 9.276924 9.279887 3.575882 1.791655 0.000000 3.185549 2.754522 9.898578 6.936815 4.127050 6.318415 6.357141 4.954708 5.013095 8.459877 2.189717 1.105871 9.187557 7.059128 7.127834 4.765843 4.860968 8.798610 8.975950 2.552431 1.790841 1.792082 0.000000 C10H10N2O 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 0 164.11979999999994 AuxInfo=1/0/N:12,6,7,8,9,10,13,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:23O1NN1C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;s2;s4;s4;s5s6;s5s7;s4;s1s2;s11;s3s10;s6;s7;s8;s9;s10;s10;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.9102318 0.3172888 0.2871371 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= 4397 LenP2D= 15176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.15D-04 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 -570.794951323821 -570.686352745154 0.108598578667 -570.958342450531 -0.271989705377 -570.990972272379 -0.032629821848 -571.040452188842 -0.049479916463 -571.044407522960 -0.003955334118 -571.044698025611 -0.000290502651 -571.044751520506 -0.000053494895 -571.044766276162 -0.000014755657 -571.044763295978 0.000002980184 -571.044763350486 -0.000000054508 -571.044763457447 -0.000000106960 -571.044763490068 -0.000000032621 -571.044763505442 -0.000000015374 -571.044763506847 -0.000000001406 -571.044763506927 -0.000000000080 -571.044763506944 -0.000000000016 -571.044763506950 -0.000000000006 -571.044763507 18 5.681557957071e+02 -2.701677695351e+03 8.763525152694e+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= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 402652800 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= 6.64D-15 1.39D-09 XBig12= 3.53D+02 1.41D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.64D-15 1.39D-09 XBig12= 1.04D+02 2.23D+00. 69 vectors produced by pass 2 Test12= 6.64D-15 1.39D-09 XBig12= 7.06D-01 9.83D-02. 69 vectors produced by pass 3 Test12= 6.64D-15 1.39D-09 XBig12= 6.63D-04 4.67D-03. 49 vectors produced by pass 4 Test12= 6.64D-15 1.39D-09 XBig12= 1.07D-07 4.52D-05. 11 vectors produced by pass 5 Test12= 6.64D-15 1.39D-09 XBig12= 8.56D-12 3.61D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.39D-09 XBig12= 1.24D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 338 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.547 4.247 121.244 0.031 -0.010 58.510 310.429 32.175 273.475 0.068 -0.048 88.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT768.400S 2018-04-27T14:22:46.000+02:00 -18.74863 -14.05409 -14.02062 -10.01927 -9.96678 -9.95766 -9.95649 -9.93455 -9.92236 -9.91981 -9.91892 -9.91428 -9.91156 -0.96198 -0.87456 -0.84425 -0.79255 -0.73740 -0.69448 -0.69064 -0.65436 -0.58722 -0.56705 -0.53157 -0.50117 -0.46992 -0.45141 -0.43564 -0.42923 -0.41748 -0.40479 -0.39858 -0.38485 -0.37334 -0.36364 -0.35527 -0.34466 -0.32527 -0.31832 -0.30608 -0.29875 -0.29748 -0.27609 -0.23962 -0.21410 -0.20562 -0.06211 -0.05255 -0.02034 -0.01483 -0.01051 0.03561 0.07000 0.07967 0.08540 0.09454 0.11986 0.12183 0.12582 0.12666 0.15602 0.16178 0.16963 0.17042 0.17592 0.18736 0.19473 0.20654 0.22568 0.23682 0.24170 0.25388 0.26363 0.27228 0.27305 0.29172 0.29726 0.30650 0.31450 0.31662 0.32691 0.33366 0.34862 0.36084 0.37055 0.37507 0.38910 0.39435 0.39918 0.39984 0.42707 0.43059 0.44844 0.44942 0.46991 0.48416 0.49227 0.49760 0.51887 0.53125 0.57598 0.61055 0.61175 0.61389 0.62732 0.63925 0.67167 0.68631 0.71106 0.73219 0.75605 0.79890 0.80333 0.82100 0.85793 0.89452 0.91146 0.92232 0.94226 0.96759 0.96928 1.00528 1.03929 1.04618 1.05961 1.06045 1.07061 1.13650 1.19227 1.21985 1.27321 1.29958 1.34933 1.35797 1.41344 1.45411 1.66106 22.28247 22.39999 22.49564 22.54024 22.56592 22.60042 22.60770 22.66201 22.71301 22.77014 31.48016 31.48422 41.53232 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C H H H H H H H H H H -0.256519 -0.440882 -0.018612 0.430425 0.489187 -0.369659 -0.357202 -0.452878 -0.356203 -0.526374 0.214212 -0.798962 -0.157203 0.252958 0.230750 0.221763 0.311971 0.263246 0.263229 0.310858 0.238282 0.270341 0.237272 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 N N C C C C C C C C C C -0.256519 -0.130024 -0.018612 0.430425 0.489187 -0.116701 -0.126452 -0.231115 -0.044232 0.000101 0.214212 -0.053067 -0.157203 0.00000 1.12633118e+00 -4.47012956e-01 2.50054909e-03 1.91546637e+02 4.24722317e+00 1.21243573e+02 3.11015474e-02 -9.99700292e-03 5.85103767e+01 -63.8610 -0.0008 -0.0007 -0.0004 6.0513 10.1392 19.9294 24.1772 67.7953 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 -63.8536 23.4854 67.7796 73.3084 97.8945 153.4654 162.0188 279.4867 301.4230 323.4313 362.9288 365.3297 410.6961 443.8813 513.4435 545.1683 582.9760 629.9151 643.9060 653.8424 715.5636 766.7842 824.7607 834.5122 850.6987 930.4486 930.6923 948.5142 967.0771 985.7673 994.7936 1011.4627 1031.6899 1127.8844 1193.9666 1199.8728 1207.2621 1220.6994 1267.6681 1276.9266 1320.4043 1375.6051 1378.0021 1414.0958 1440.4693 1449.0496 1468.9830 1502.2209 1513.1880 1596.6252 1629.4210 1636.2990 2204.0699 2978.9969 2988.2119 3025.3475 3073.2127 3113.1646 3123.0547 3137.0996 3148.1087 3195.2076 3521.4702 1.0613 5.7044 3.9306 3.8714 7.7203 6.2631 3.4872 5.1376 5.7288 3.0691 4.7474 4.8155 2.9512 5.4523 2.5851 5.2390 3.0040 6.7097 1.1814 5.4622 2.9305 4.5955 1.5599 4.8893 1.2779 1.7291 6.3286 4.4217 1.5164 1.6709 1.3403 2.7473 1.6607 1.3568 1.4450 1.6111 1.0896 3.0331 1.9480 1.7419 1.5145 1.9253 1.7989 3.5802 1.0915 1.1338 1.0467 1.8809 2.8828 5.6639 5.4773 5.5922 12.4724 1.0588 1.0384 1.0991 1.0983 1.0893 1.0910 1.0979 1.0954 1.0945 1.0765 0.0025 0.0019 0.0106 0.0123 0.0436 0.0869 0.0539 0.2364 0.3067 0.1892 0.3684 0.3787 0.2933 0.6329 0.4015 0.9174 0.6015 1.5686 0.2886 1.3758 0.8841 1.5920 0.6252 2.0062 0.5449 0.8820 3.2298 2.3438 0.8356 0.9566 0.7815 1.6560 1.0414 1.0169 1.2137 1.3666 0.9356 2.6629 1.8444 1.6734 1.5557 2.1465 2.0127 4.2181 1.3344 1.4027 1.3307 2.5008 3.8891 8.5070 8.5681 8.8218 35.6986 5.5364 5.4631 5.9271 6.1118 6.2200 6.2697 6.3660 6.3960 6.5837 7.8650 0.0437 11.0738 0.3400 12.2554 8.4339 2.3175 2.9575 1.7839 2.8124 1.5842 0.0579 0.4242 0.0000 5.7598 36.2007 3.9787 0.4413 0.1166 62.8776 5.3831 2.5328 0.3078 69.2639 0.2403 7.4819 20.4081 6.9901 1.3695 1.9835 19.9548 2.2252 6.4185 8.1801 15.5599 0.1005 9.2853 0.2882 52.2543 33.5847 5.3856 69.6801 38.4877 146.5655 47.1232 18.4579 43.8644 20.0732 128.1038 295.1315 56.3675 47.4897 107.0236 11.5794 11.0532 8.3373 2.6669 15.0490 18.9322 13.8570 6.9640 5.0186 6.6663 12.2659 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 0.07 -0.22 -0.45 -0.33 0.00 0.01 0.51 0.22 0.44 -0.35 0.00 0.00 0.19 0.00 0.00 -0.05 0.00 0.00 0.40 0.00 0.00 -0.14 0.00 0.00 -0.09 0.00 0.00 -0.22 0.00 0.00 -0.03 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.13 0.00 0.00 -0.29 0.00 0.00 0.04 0.00 0.00 -0.26 0.00 0.00 0.09 -0.04 -0.24 -0.36 0.04 0.24 -0.36 0.00 0.00 -0.13 -0.06 -0.09 0.02 0.00 0.00 0.20 0.06 0.09 0.02 0.00 0.00 -0.17 0.00 0.00 0.16 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 -0.07 0.00 0.00 0.18 0.00 0.00 0.01 0.00 0.00 0.26 0.00 0.00 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