Gaussian 09 GINC-KIMIK2065 CBGUSER 000266912 EM64L-G09RevD.01 3-Mar-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 182.11189999999993 0 1 AuxInfo=1/0/N:14,13,10,12,11,6,7,9,5,8,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23OOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s2s5;s3s6;s1s8;s6;s7s9;s4;s10s12;s1;s11;s4;s10;s12;s13;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5844.inp" -scrdir="/scratch/" chk=000266912.chk nprocshared=4 mem=3GB #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 000266912 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 6 6 7 8 9 10 10 11 12 12 13 14 14 14 9 14 7 20 8 5 12 16 6 7 8 10 11 9 11 13 17 15 13 18 19 21 22 23 1.3715 1.4536 1.389 0.9861 1.2236 1.4244 1.371 1.0212 1.4548 1.374 1.4692 1.3809 1.4323 1.4966 1.3652 1.4177 1.0973 1.0887 1.383 1.0979 1.0858 1.0952 1.0947 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 9 7 5 5 12 4 4 6 5 5 8 2 2 5 3 3 6 1 1 8 6 6 13 7 7 9 4 4 13 10 10 12 1 1 1 21 21 22 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 20 12 16 16 6 7 7 8 10 10 5 11 11 6 9 9 8 11 11 13 17 17 9 15 15 13 18 18 12 19 19 21 22 23 22 23 23 118.537 110.6794 121.0021 117.1215 121.8763 117.5883 121.599 120.8127 119.5997 119.7185 120.6818 116.6905 121.7232 121.5863 121.9107 122.603 115.4862 123.472 113.9377 122.5903 120.624 119.7368 119.6392 119.9248 119.5715 120.5037 121.3526 116.9819 121.6655 119.7146 119.8211 120.4643 101.3369 110.2497 110.2606 112.1244 112.117 110.4283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 14 14 9 9 9 20 20 12 12 16 16 5 5 16 16 4 4 7 7 4 4 6 6 5 5 10 10 5 5 8 8 2 2 5 5 3 3 6 6 1 1 8 8 6 6 17 17 4 4 18 18 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 9 9 14 14 14 7 7 5 5 5 5 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 8 11 21 22 23 5 11 6 7 6 7 13 18 13 18 8 10 8 10 2 11 2 11 3 9 3 9 13 17 13 17 9 15 9 15 1 11 1 11 7 15 7 15 12 19 12 19 10 19 10 19 0.0147 -179.9932 -179.9712 61.1224 -61.0685 179.9744 -0.0288 -0.0001 179.998 179.9878 -0.0141 -0.0048 179.9962 -179.9921 0.0088 -179.994 0.0021 0.0079 -179.996 0.0089 -179.9879 -179.9931 0.0101 179.9734 -0.0274 -0.0226 179.9765 0.0006 -179.998 179.9967 -0.002 179.9973 -0.0068 -0.0061 179.9898 0.0228 -179.9686 -179.9763 0.0323 179.9917 -0.0041 -0.0161 179.988 -0.0055 179.9937 179.9932 -0.0076 0.0076 -179.9916 -179.9934 0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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= 5253 NPrTT= 27349 LenC2= 4891 LenP2D= 17070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.04D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00974 0.00997 0.01249 0.01471 0.01641 0.01724 0.01766 0.01780 0.01837 0.01945 0.01988 0.02029 0.02068 0.02092 0.02118 0.02174 0.02217 0.02234 0.10029 0.10674 0.13253 0.15995 0.16000 0.16000 0.16000 0.16000 0.16043 0.16090 0.16797 0.20451 0.22181 0.22548 0.23768 0.24649 0.24916 0.25000 0.25057 0.25760 0.30111 0.33864 0.33967 0.34031 0.34165 0.34272 0.34312 0.34915 0.35345 0.35557 0.37394 0.38491 0.39854 0.41500 0.44125 0.44340 0.45958 0.47243 0.47833 0.48481 0.50175 0.50403 0.51836 0.56186 0.79692 RFO step: Lambda=-1.83435544D-06. 1 2 3 0.00200884 0.00000508 0.00000000 0.00000432 0.00000250 0.00000250 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.64465 2.79146 2.69095 1.86387 2.45382 2.65931 2.58067 1.93803 2.75422 2.62769 2.81051 2.64859 2.68085 2.77412 2.65886 2.69607 2.07091 2.07390 2.64725 2.06518 2.06263 2.08359 2.08102 2.08119 2.12399 1.93798 2.14265 2.01928 2.12126 2.06430 2.11550 2.10338 2.12201 2.06159 2.09959 2.02491 2.17632 2.08196 2.11085 2.17715 1.99518 2.17551 1.98325 2.12442 2.11940 2.04384 2.11994 2.13943 2.10146 2.04230 2.09900 2.03878 2.14541 2.07944 2.11917 2.08458 1.80813 1.94307 1.94339 1.93665 1.93618 1.89606 -0.00046 -3.14141 3.13650 1.05408 -1.06468 -3.14027 0.00127 0.00002 -3.14150 -3.14142 0.00025 -0.00004 -3.14139 3.14138 0.00004 3.14113 0.00015 -0.00053 -3.14151 -0.00010 3.14154 3.14156 0.00002 3.13975 0.00098 -0.00247 -3.14124 -0.00031 3.14123 -3.14129 0.00024 -3.14156 0.00021 -0.00002 -3.14143 0.00265 -3.13964 3.14130 -0.00098 3.14152 -0.00025 0.00055 -3.14122 0.00029 3.14155 -3.14124 0.00002 -0.00011 -3.14137 3.14122 -0.00005 0.00035 0.00017 -0.00024 -0.00012 -0.00012 0.00005 0.00012 -0.00006 0.00014 0.00010 0.00002 0.00016 0.00003 0.00039 0.00039 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00005 -0.00004 0.00001 0.00003 0.00034 0.00009 -0.00005 0.00002 0.00003 0.00007 -0.00012 0.00005 0.00005 -0.00009 0.00004 -0.00006 0.00005 0.00001 -0.00002 0.00004 -0.00002 0.00031 -0.00023 -0.00009 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00004 0.00007 -0.00001 -0.00006 -0.00019 0.00003 0.00001 0.00005 0.00004 0.00006 0.00001 0.00001 -0.00001 0.00003 -0.00007 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00006 -0.00005 0.00007 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00006 -0.00006 0.00005 0.00005 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00000 -0.00003 -0.00011 0.00009 0.00001 -0.00001 0.00001 -0.00008 0.00013 -0.00002 0.00011 0.00022 -0.00008 0.00013 -0.00001 0.00005 -0.00002 0.00000 0.00002 0.00002 0.00004 0.00003 0.00018 -0.00009 0.00002 -0.00004 0.00002 -0.00006 0.00003 0.00004 0.00000 0.00005 -0.00006 0.00012 -0.00012 0.00001 0.00010 -0.00003 -0.00007 -0.00013 0.00012 0.00001 0.00001 0.00012 -0.00013 0.00001 -0.00016 0.00015 0.00004 -0.00001 -0.00003 -0.00005 -0.00001 0.00006 -0.00015 0.00003 0.00004 -0.00002 0.00000 0.00009 0.00000 0.00001 0.00009 0.00018 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00008 -0.00006 0.00010 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00009 -0.00010 0.00006 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00057 0.00045 -0.00052 -0.00014 0.00017 -0.00015 0.00021 -0.00008 0.00029 0.00045 -0.00039 0.00037 -0.00027 0.00030 0.00094 -0.00045 0.00003 -0.00019 0.00001 -0.00002 0.00009 -0.00022 -0.00005 0.00003 0.00009 0.00075 -0.00028 0.00018 0.00010 0.00050 -0.00050 0.00000 0.00008 -0.00046 0.00038 -0.00059 0.00057 0.00001 -0.00017 0.00007 0.00013 0.00115 -0.00098 -0.00017 -0.00002 -0.00058 0.00060 -0.00004 0.00063 -0.00059 -0.00016 0.00032 -0.00016 0.00042 0.00002 -0.00045 -0.00081 0.00009 -0.00013 0.00029 0.00014 0.00037 0.00045 0.00022 -0.00161 -0.00153 -0.00198 0.00092 -0.00007 -0.00015 -0.00085 0.00011 -0.00059 -0.00007 0.00012 -0.00035 -0.00016 0.00113 0.00031 0.00182 0.00101 0.00047 0.00140 -0.00024 0.00068 0.00556 -0.00390 0.00639 -0.00307 -0.00027 0.00021 -0.00107 -0.00059 0.00018 -0.00036 -0.00084 -0.00138 -0.00635 -0.00610 0.00353 0.00378 -0.00135 -0.00083 -0.00158 -0.00105 0.00005 0.00018 -0.00045 -0.00032 0.00012 0.00000 -0.00008 -0.00020 0.00055 0.00039 -0.00051 -0.00017 0.00006 -0.00006 0.00022 -0.00009 0.00031 0.00037 -0.00026 0.00034 -0.00016 0.00053 0.00086 -0.00032 0.00002 -0.00014 -0.00001 -0.00003 0.00011 -0.00019 -0.00001 0.00006 0.00027 0.00066 -0.00026 0.00014 0.00012 0.00044 -0.00047 0.00003 0.00009 -0.00041 0.00032 -0.00047 0.00045 0.00002 -0.00009 0.00002 0.00005 0.00103 -0.00087 -0.00016 -0.00002 -0.00046 0.00047 -0.00003 0.00047 -0.00044 -0.00013 0.00031 -0.00018 0.00037 0.00002 -0.00039 -0.00096 0.00012 -0.00008 0.00028 0.00014 0.00046 0.00045 0.00023 -0.00152 -0.00135 -0.00196 0.00091 -0.00010 -0.00015 -0.00086 0.00011 -0.00060 -0.00007 0.00012 -0.00035 -0.00016 0.00115 0.00032 0.00185 0.00102 0.00047 0.00141 -0.00025 0.00069 0.00564 -0.00396 0.00649 -0.00311 -0.00027 0.00022 -0.00109 -0.00060 0.00018 -0.00037 -0.00085 -0.00140 -0.00643 -0.00620 0.00358 0.00382 -0.00137 -0.00084 -0.00159 -0.00106 0.00005 0.00018 -0.00046 -0.00033 0.00013 0.00000 -0.00008 -0.00021 2.64520 2.79185 2.69044 1.86370 2.45388 2.65925 2.58089 1.93794 2.75453 2.62806 2.81025 2.64893 2.68069 2.77464 2.65971 2.69575 2.07093 2.07376 2.64724 2.06515 2.06274 2.08340 2.08101 2.08125 2.12426 1.93864 2.14239 2.01941 2.12139 2.06474 2.11503 2.10341 2.12209 2.06118 2.09991 2.02444 2.17677 2.08198 2.11076 2.17717 1.99523 2.17654 1.98238 2.12426 2.11938 2.04339 2.12042 2.13940 2.10193 2.04186 2.09887 2.03909 2.14523 2.07981 2.11918 2.08419 1.80718 1.94318 1.94331 1.93693 1.93631 1.89652 -0.00001 -3.14118 3.13497 1.05273 -1.06664 -3.13937 0.00117 -0.00013 3.14082 -3.14131 -0.00035 -0.00012 -3.14127 3.14103 -0.00012 -3.14090 0.00047 0.00132 -3.14049 0.00036 -3.14024 3.14130 0.00071 -3.13779 -0.00298 0.00402 3.13883 -0.00058 3.14145 3.14080 -0.00036 -3.14138 -0.00015 -0.00087 3.14035 -0.00379 3.13735 -3.13830 0.00284 3.14015 -0.00109 -0.00104 3.14091 0.00034 -3.14145 3.14148 -0.00032 0.00002 -3.14137 3.14114 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000394 0.000096 0.009731 0.002008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.559108e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 6 6 7 8 9 10 10 11 12 12 13 14 14 14 9 14 7 20 8 5 12 16 6 7 8 10 11 9 11 13 17 15 13 18 19 21 22 23 1.3995 1.4772 1.424 0.9863 1.2985 1.4072 1.3656 1.0256 1.4575 1.3905 1.4873 1.4016 1.4186 1.468 1.407 1.4267 1.0959 1.0975 1.4009 1.0928 1.0915 1.1026 1.1012 1.1013 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-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 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 9 7 5 5 12 4 4 6 5 5 8 2 2 5 3 3 6 1 1 8 6 6 13 7 7 9 4 4 13 10 10 12 1 1 1 21 21 22 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 20 12 16 16 6 7 7 8 10 10 5 11 11 6 9 9 8 11 11 13 17 17 9 15 15 13 18 18 12 19 19 21 22 23 22 23 23 121.6958 111.038 122.7645 115.696 121.5394 118.2758 121.2095 120.5147 121.582 118.1203 120.2976 116.0188 124.6937 119.2875 120.9429 124.7415 114.3154 124.6477 113.632 121.7203 121.4326 117.1036 121.4639 122.5801 120.4046 117.0153 120.2637 116.8133 122.923 119.1431 121.4193 119.4377 103.5985 111.3295 111.3482 110.962 110.9347 108.6364 -DE/DX = 0.0003|-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 = -0.0001|-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 = 0.0003|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 14 14 9 9 9 20 20 12 12 16 16 5 5 16 16 4 4 7 7 4 4 6 6 5 5 10 10 5 5 8 8 2 2 5 5 3 3 6 6 1 1 8 8 6 6 17 17 4 4 18 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 9 9 14 14 14 7 7 5 5 5 5 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 8 11 21 22 23 5 11 6 7 6 7 13 18 13 18 8 10 8 10 2 11 2 11 3 9 3 9 13 17 13 17 9 15 9 15 1 11 1 11 7 15 7 15 12 19 12 19 10 19 10 -0.0265 -179.9897 179.7079 60.3945 -61.0016 -179.9243 0.0727 0.0012 180.0052 -179.9899 0.0142 -0.0025 -179.9883 179.988 0.0022 -180.0266 0.0088 -0.0306 -179.9952 -0.006 -180.0032 179.9981 0.0009 -180.1054 0.0561 -0.1415 180.02 -0.0176 179.9791 180.0173 0.014 -179.9981 0.0122 -0.0012 180.0091 0.1518 180.1122 -180.0168 -0.0564 179.9959 -0.0141 0.0315 180.0215 0.0165 -180.0025 180.02 0.001 -0.0061 -179.9875 179.9788 -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|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85943 0.94080 0.89155 1.02185 1.13027 1.30367 0.21431 0.30378 0.46787 1.13221 0.85957 0.93778 0.89347 1.16389 0.99148 1.32692 0.41159 0.23142 0.53521 1.13237 0.85931 0.96181 0.85232 1.28815 1.10383 1.03591 0.37734 0.25062 0.37248 1.15913 0.83115 0.83015 0.73195 0.98744 1.01552 1.11221 0.11637 0.15968 0.42590 1.17420 0.81392 0.74833 0.35168 0.79413 0.94592 0.88761 -0.01505 -0.01208 0.21384 1.17429 0.81377 0.75439 0.44361 0.93065 0.89976 0.80373 -0.14086 -0.24188 0.22183 1.17423 0.81404 0.75632 0.29001 0.92253 0.78056 0.89609 -0.01535 -0.03472 0.21049 1.17439 0.81378 0.77751 0.31270 0.91471 0.87313 0.77471 0.19985 0.14263 0.19385 1.17438 0.81390 0.76904 0.33059 0.76962 0.95123 0.83627 -0.02048 -0.04322 0.20327 1.17441 0.81398 0.76157 0.54614 0.93012 0.96660 0.70708 0.01363 0.17843 0.19624 1.17425 0.81406 0.74116 0.55227 0.90377 0.93514 0.82683 0.09114 0.21530 0.27277 1.17441 0.81418 0.76683 0.45817 0.92689 0.88672 0.76774 0.12310 0.08977 0.20729 1.17427 0.81425 0.74617 0.49684 0.92482 0.91613 0.81871 0.01822 0.04644 0.25713 1.17435 0.81422 0.75461 0.67464 0.89089 0.77473 0.97392 0.16124 0.08263 0.20943 0.51237 0.24853 0.48579 0.16672 0.50805 0.20075 0.51232 0.23996 0.51514 0.24535 0.48148 0.15044 0.51920 0.26919 0.51472 0.24551 0.51468 0.24542 4.2842 2.5856 -0.7394 5.0583 -65.3877 -73.0793 -83.9686 -2.6222 -0.1822 -1.1462 8.7575 1.0659 -9.8234 -2.6222 -0.1822 -1.1462 62.5739 18.6241 -38.5207 9.6823 -17.9717 -13.9205 -3.0794 -11.2166 -20.9806 -2.2206 -1979.3683 -901.7481 -144.5791 63.4501 52.6875 -115.7207 56.2406 83.9224 80.7781 -546.4893 -430.4506 -217.8205 12.3986 46.9418 1.7815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:14,13,10,12,11,6,7,9,5,8,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23OOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s2s5;s3s6;s1s8;s6;s7s9;s4;s10s12;s1;s11;s4;s10;s12;s13;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.864637 0.000000 3.004819 5.662895 0.000000 5.652976 2.745415 4.884800 0.000000 4.246039 2.387145 3.750143 1.407245 0.000000 3.815082 3.744176 2.425707 2.459220 1.457471 0.000000 3.688028 1.423991 4.241198 2.437573 1.390513 2.473021 0.000000 2.539611 4.365773 1.298505 3.835241 2.570336 1.487259 2.943234 0.000000 1.399491 3.804433 2.452291 4.263617 2.856645 2.482930 2.478281 1.467999 0.000000 5.026892 4.837654 2.863640 2.784705 2.452395 1.401575 3.728306 2.505910 3.784864 0.000000 2.348808 2.517934 3.716756 3.724895 2.424064 2.824608 1.418646 2.511302 1.407006 4.225092 0.000000 6.512377 4.109677 5.111247 1.365634 2.434212 2.839957 3.699091 4.327167 5.117332 2.438136 4.858275 0.000000 6.274999 5.001517 4.290247 2.399100 2.833352 2.466875 4.223718 3.826690 4.948657 1.426699 5.083193 1.400865 0.000000 1.477176 6.248923 2.806858 6.659370 5.274394 4.484497 4.980120 3.010614 2.512563 5.437680 3.739919 7.315807 6.814225 0.000000 2.485217 2.793613 4.589049 4.621512 3.421681 3.921800 2.189266 3.482113 2.141695 5.322507 1.097459 5.838128 6.155455 3.962244 0.000000 6.151837 2.320512 5.769915 1.025561 2.069701 3.367122 2.586073 4.634422 4.811288 3.809467 3.996220 2.093308 3.338457 7.293015 4.718178 0.000000 5.167991 5.814918 2.489970 3.880475 3.436375 2.136569 4.603841 2.669068 4.114116 1.095879 4.851298 3.441722 2.206486 5.273802 5.929259 4.904987 0.000000 7.564098 4.673248 6.191440 2.098973 3.394899 3.931554 4.536525 5.418796 6.165297 3.451740 5.795920 1.092845 2.195652 8.402113 6.718572 2.397195 4.381513 0.000000 7.215508 6.055513 4.955164 3.380959 3.924626 3.458328 5.314834 4.706952 5.931973 2.202363 6.154056 2.157953 1.091497 7.625082 7.233142 4.238390 2.567701 2.531502 0.000000 4.824006 0.986318 6.128494 3.726966 3.226810 4.469002 2.002243 4.839443 3.996304 5.667275 2.597208 5.092298 5.941786 6.278047 2.459635 3.283966 6.589798 5.653934 7.007837 0.000000 2.040496 6.889662 3.904419 7.596662 6.194489 5.521452 5.727309 4.068832 3.350816 6.525771 4.381922 8.332695 7.889664 1.102587 4.344388 8.159212 6.376097 9.411287 8.718481 6.776743 0.000000 2.139655 6.563208 2.559522 6.706458 5.371805 4.442085 5.248286 3.001054 2.844508 5.243599 4.132902 7.245058 6.634455 1.101228 4.486756 7.406185 4.969066 8.330229 7.375937 6.679010 1.815807 0.000000 2.139953 6.566509 2.568740 6.713165 5.378158 4.450119 5.252489 3.009634 2.848801 5.252802 4.135629 7.252895 6.643292 1.101316 4.487064 7.412091 4.979104 8.338022 7.385223 6.681250 1.815582 1.789058 0.000000 1.1561494 0.5509673 0.3740350 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= 155 155 155 155 155 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 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= 5253 NPrTT= 27349 LenC2= 4872 LenP2D= 16956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.10D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -665.756250847597 -665.725942714427 0.030308133170 -665.654262942824 0.071679771603 -665.673132538860 -0.018869596036 -665.974923820665 -0.301791281805 -665.990185543701 -0.015261723036 -666.002453809404 -0.012268265703 -666.007548341605 -0.005094532200 -666.007907796710 -0.000359455105 -666.007974712757 -0.000066916047 -666.007981602181 -0.000006889424 -666.007982509735 -0.000000907555 -666.008048236894 -0.000065727159 -666.008047796407 0.000000440487 -666.008048184838 -0.000000388431 -666.008048369249 -0.000000184411 -666.008048451619 -0.000000082370 -666.008048453150 -0.000000001531 -666.008048453204 -0.000000000054 -666.008048453233 -0.000000000029 -666.008048453242 -0.000000000010 -666.008048453 21 6.636314237379e+02 -3.282620191198e+03 1.090346918874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68553216e+00 1.01724418e+00 -2.90899013e-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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008306826 0.003434570 0.000019147 0.010681018 0.023092608 -0.004583368 -0.030546324 -0.087359905 0.016535161 -0.004930068 -0.008969255 0.001811782 0.012534675 -0.004144243 -0.000220125 -0.003804310 0.014063598 -0.002036057 -0.014633172 -0.003616560 0.001638095 0.016841562 0.077875719 -0.013944449 0.006191732 -0.017467988 0.002409650 0.002446898 -0.011012633 0.001646688 0.031143001 0.013377479 -0.004464405 0.010241149 0.014980652 -0.003226109 0.001932676 -0.009921382 0.001468731 -0.012783790 0.001692730 0.000638129 -0.004882048 0.002857737 -0.000106239 -0.000121602 0.002127146 -0.000341431 -0.002854552 0.002711628 -0.000237187 -0.003114726 0.001145201 0.000052649 0.004767111 -0.001405823 -0.000121489 0.002065173 0.001208140 -0.000336326 -0.007068048 -0.004832547 0.001336442 -0.002791749 -0.004711976 0.002327834 -0.003007780 -0.005124895 -0.000267124 0.087359905 0.016749319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -666.022776321747 -666.022795745235 -0.000019423488 -666.022785569047 0.000010176188 -666.022800539538 -0.000014970491 -666.022810778107 -0.000010238569 -666.022812185573 -0.000001407466 -666.022812299239 -0.000000113666 -666.022812303941 -0.000000004702 -666.022812304400 -0.000000000459 -666.022812304503 -0.000000000103 -666.022812304514 -0.000000000010 -666.022812305 11 6.629399792959e+02 -3.260576478466e+03 1.079745932262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 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 V V V V -18.800628 -18.772088 -18.700313 -14.084847 -9.982506 -9.961074 -9.957748 -9.952954 -9.950811 -9.931495 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.85943 0.94033 0.90060 0.99918 1.13465 1.30137 0.21647 0.33072 0.47395 1.13225 0.85954 0.93943 0.90177 1.15392 0.98125 1.32898 0.41491 0.24047 0.54095 1.13250 0.85922 0.96579 0.88277 1.27731 1.04803 1.04594 0.40847 0.27389 0.39844 1.15914 0.83113 0.83292 0.72516 0.99522 1.02228 1.10195 0.09996 0.16743 0.41908 1.17422 0.81391 0.75132 0.36180 0.80065 0.94698 0.87028 -0.01876 -0.01676 0.20961 1.17434 0.81380 0.75356 0.46856 0.92586 0.89034 0.79422 -0.11750 -0.24714 0.22326 1.17426 0.81406 0.75429 0.30948 0.91978 0.76750 0.89445 -0.00789 -0.01921 0.21406 1.17446 0.81386 0.77169 0.33783 0.89359 0.86003 0.77313 0.22044 0.11590 0.21156 1.17443 0.81396 0.76643 0.35311 0.75799 0.93725 0.83569 -0.01633 -0.06828 0.20970 1.17444 0.81399 0.76310 0.55501 0.92291 0.96710 0.69793 0.01102 0.18309 0.19591 1.17429 0.81410 0.74162 0.56249 0.90628 0.92243 0.81492 0.06673 0.20203 0.27263 1.17441 0.81420 0.76756 0.46019 0.92404 0.88576 0.76965 0.12176 0.09142 0.20884 1.17431 0.81426 0.74703 0.51195 0.92206 0.90909 0.80891 0.01752 0.04521 0.25563 1.17438 0.81429 0.75259 0.67582 0.86231 0.78722 0.97157 0.14971 0.09684 0.21456 0.50806 0.25498 0.48319 0.16215 0.50653 0.19414 0.51362 0.23449 0.51212 0.24948 0.48061 0.14939 0.51499 0.27378 0.51157 0.24742 0.51163 0.24794 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 C C C C C C C C C C H H H H H H H H H -0.288995 -0.493466 -0.292368 -0.354261 0.106742 0.320697 0.179224 -0.172474 0.236046 -0.284490 -0.477516 -0.217825 -0.205951 -0.499291 0.236957 0.354664 0.299327 0.251896 0.238399 0.369999 0.211234 0.241017 0.240436 0.00000 1.86259206e+00 1.25817231e+00 -3.41361762e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7342 3.1980 -0.8677 5.7786 -62.8688 -73.9109 -84.4886 -2.7618 -0.3007 -0.9603 10.8873 -0.1548 -10.7325 -2.7618 -0.3007 -0.9603 54.6824 27.0707 -39.1683 11.1343 -19.5424 -12.6560 -3.5911 -10.0894 -22.2651 -2.3681 -1975.6745 -919.5636 -147.7088 57.2957 48.9015 -131.0001 59.7184 88.9354 84.7780 -560.4459 -442.6708 -223.0104 12.0152 48.6733 -3.3719 0 -666.0228123 7.655E-9 1.339E-4 8.094474,-0.1151171,-7.9793569,-2.0533331,-0.2235591,-0.7139885 C01[X(C10H9N1O3)] 1.8625921 1.2581723 -0.3413618 @ -0.000225544 0.000202943 -0.000050902 -0.000207645 -0.000161978 0.000028369 0.000076305 0.000121016 0.000107448 -0.000000703 0.000252052 -0.000039202 0.000096657 -0.000100190 -0.000004505 -0.000233204 -0.000003646 0.000139972 0.000088587 0.000329300 -0.000052119 0.000212683 -0.000418808 -0.000299749 -0.000086270 -0.000171143 0.000156122 0.000194846 -0.000125389 0.000017791 0.000098445 0.000379843 -0.000066032 0.000099444 -0.000097262 -0.000003352 -0.000092360 0.000096269 -0.000015785 -0.000170812 -0.000232057 0.000114566 -0.000005354 -0.000024676 -0.000007102 -0.000025430 -0.000051636 0.000008259 -0.000030322 0.000013147 -0.000002311 -0.000004777 -0.000045333 0.000007358 0.000050660 -0.000028082 -0.000000761 0.000114298 -0.000052671 0.000003791 0.000075335 0.000090317 -0.000016623 -0.000004920 0.000018264 0.000026984 -0.000019919 0.000009721 -0.000052218 182.11189999999993 AuxInfo=1/0/N:14,13,10,12,11,6,7,9,5,8,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23OOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s2s5;s3s6;s1s8;s6;s7s9;s4;s10s12;s1;s11;s4;s10;s12;s13;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000266912 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:14,13,10,12,11,6,7,9,5,8,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23OOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s2s5;s3s6;s1s8;s6;s7s9;s4;s10s12;s1;s11;s4;s10;s12;s13;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31895.inp" -scrdir="/scratch/" chk=000266912-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 000266912 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000368 0.000135 0.010478 0.002378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.918707e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 851.8677737091 158 372 158 50 50 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 0 182.11189999999993 AuxInfo=1/0/N:14,13,10,12,11,6,7,9,5,8,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23OOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s2s5;s3s6;s1s8;s6;s7s9;s4;s10s12;s1;s11;s4;s10;s12;s13;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.864636 0.000000 3.004818 5.662895 0.000000 5.652975 2.745415 4.884800 0.000000 4.246039 2.387145 3.750143 1.407244 0.000000 3.815081 3.744176 2.425707 2.459220 1.457472 0.000000 3.688028 1.423991 4.241198 2.437572 1.390512 2.473021 0.000000 2.539610 4.365773 1.298506 3.835240 2.570336 1.487259 2.943233 0.000000 1.399490 3.804434 2.452291 4.263617 2.856645 2.482930 2.478282 1.467999 0.000000 5.026891 4.837654 2.863640 2.784704 2.452395 1.401575 3.728305 2.505910 3.784865 0.000000 2.348809 2.517934 3.716756 3.724895 2.424064 2.824608 1.418647 2.511302 1.407007 4.225091 0.000000 6.512377 4.109677 5.111247 1.365635 2.434212 2.839957 3.699091 4.327166 5.117333 2.438136 4.858276 0.000000 6.274998 5.001517 4.290247 2.399099 2.833352 2.466875 4.223718 3.826689 4.948657 1.426699 5.083193 1.400864 0.000000 1.477177 6.248923 2.806857 6.659370 5.274394 4.484497 4.980121 3.010615 2.512563 5.437680 3.739920 7.315807 6.814225 0.000000 2.485217 2.793614 4.589049 4.621512 3.421681 3.921800 2.189267 3.482113 2.141695 5.322507 1.097459 5.838128 6.155455 3.962245 0.000000 6.151837 2.320512 5.769916 1.025562 2.069701 3.367122 2.586073 4.634422 4.811289 3.809467 3.996220 2.093308 3.338456 7.293016 4.718178 0.000000 5.167991 5.814918 2.489970 3.880475 3.436376 2.136569 4.603841 2.669068 4.114116 1.095879 4.851298 3.441723 2.206486 5.273802 5.929260 4.904988 0.000000 7.564098 4.673248 6.191441 2.098973 3.394899 3.931554 4.536525 5.418796 6.165298 3.451740 5.795920 1.092845 2.195652 8.402114 6.718572 2.397195 4.381513 0.000000 7.215507 6.055512 4.955164 3.380958 3.924626 3.458328 5.314834 4.706951 5.931973 2.202363 6.154056 2.157953 1.091497 7.625082 7.233142 4.238389 2.567701 2.531503 0.000000 4.824006 0.986318 6.128494 3.726965 3.226809 4.469002 2.002242 4.839442 3.996304 5.667274 2.597207 5.092298 5.941785 6.278047 2.459636 3.283966 6.589798 5.653934 7.007837 0.000000 2.040496 6.889662 3.904419 7.596661 6.194488 5.521451 5.727309 4.068831 3.350815 6.525771 4.381922 8.332695 7.889663 1.102587 4.344387 8.159212 6.376097 9.411287 8.718480 6.776743 0.000000 2.139655 6.563208 2.559521 6.706458 5.371805 4.442085 5.248287 3.001055 2.844508 5.243599 4.132903 7.245058 6.634455 1.101228 4.486756 7.406186 4.969066 8.330229 7.375936 6.679010 1.815807 0.000000 2.139953 6.566509 2.568739 6.713164 5.378158 4.450118 5.252489 3.009634 2.848801 5.252801 4.135629 7.252895 6.643291 1.101316 4.487064 7.412091 4.979103 8.338022 7.385222 6.681250 1.815582 1.789057 0.000000 C10H9NO3 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 0 182.11189999999993 AuxInfo=1/0/N:14,13,10,12,11,6,7,9,5,8,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23OOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s2s5;s3s6;s1s8;s6;s7s9;s4;s10s12;s1;s11;s4;s10;s12;s13;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1561495 0.5509673 0.3740350 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= 5253 NPrTT= 27349 LenC2= 4872 LenP2D= 16956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.10D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -665.767508767385 -665.635918141757 0.131590625628 -665.652253783064 -0.016335641308 -663.842741410267 1.809512372797 -665.906451944557 -2.063710534289 -665.900701237320 0.005750707237 -665.940956023859 -0.040254786539 -666.019670342399 -0.078714318541 -666.020571947018 -0.000901604619 -666.022626748562 -0.002054801544 -666.022762780779 -0.000136032217 -666.022815099781 -0.000052319002 -666.022821168810 -0.000006069029 -666.022822314262 -0.000001145452 -666.022770957635 0.000051356627 -666.022769956234 0.000001001401 -666.022771059245 -0.000001103012 -666.022771166505 -0.000000107260 -666.022771259249 -0.000000092744 -666.022771261328 -0.000000002078 -666.022771261528 -0.000000000201 -666.022771261558 -0.000000000030 -666.022771261557 0.000000000002 -666.022771262 23 6.629402370982e+02 -3.260577126368e+03 1.079746344299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. 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= 12561 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= 7.50D-15 1.39D-09 XBig12= 2.06D+03 3.52D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.50D-15 1.39D-09 XBig12= 7.17D+02 4.51D+00. 69 vectors produced by pass 2 Test12= 7.50D-15 1.39D-09 XBig12= 2.75D+00 1.90D-01. 69 vectors produced by pass 3 Test12= 7.50D-15 1.39D-09 XBig12= 1.19D-03 3.44D-03. 59 vectors produced by pass 4 Test12= 7.50D-15 1.39D-09 XBig12= 1.63D-07 3.27D-05. 14 vectors produced by pass 5 Test12= 7.50D-15 1.39D-09 XBig12= 1.51D-11 6.03D-07. 2 vectors produced by pass 6 Test12= 7.50D-15 1.39D-09 XBig12= 2.85D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 351 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.449 5.968 152.554 0.016 -0.010 53.770 608.413 -69.254 409.898 0.067 -0.040 80.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT936.200S Sat Mar 3 08:12:21 2018 -18.80063 -18.77208 -18.70031 -14.08483 -9.98250 -9.96107 -9.95775 -9.95295 -9.95081 -9.93148 -9.92736 -9.92478 -9.92088 -9.90955 -0.97385 -0.94530 -0.92230 -0.88756 -0.77074 -0.75319 -0.70535 -0.65846 -0.62609 -0.60550 -0.57899 -0.57253 -0.51909 -0.49401 -0.48414 -0.45249 -0.44147 -0.42761 -0.41844 -0.40596 -0.38334 -0.38295 -0.36668 -0.34892 -0.34548 -0.34428 -0.32670 -0.32576 -0.30633 -0.28380 -0.26829 -0.26779 -0.24952 -0.20620 -0.16957 -0.13748 -0.10451 -0.05195 0.00973 0.01501 0.03455 0.04686 0.05923 0.08352 0.10751 0.11714 0.12336 0.13543 0.14055 0.16802 0.17544 0.18203 0.18833 0.20438 0.20661 0.21174 0.22425 0.23135 0.24425 0.24892 0.25569 0.27278 0.27908 0.28420 0.28986 0.31170 0.31199 0.32663 0.32969 0.33758 0.35109 0.35201 0.35381 0.36539 0.36737 0.38538 0.39778 0.40876 0.42548 0.43038 0.43073 0.44470 0.45982 0.48631 0.49323 0.51519 0.53487 0.54016 0.55741 0.58076 0.59213 0.59692 0.61118 0.65516 0.67371 0.68366 0.69676 0.71240 0.75896 0.77719 0.77953 0.81575 0.82889 0.84202 0.86638 0.86854 0.87537 0.90859 0.92064 0.95357 0.97538 0.99634 1.03126 1.04541 1.07815 1.08947 1.09032 1.11000 1.12919 1.14958 1.16812 1.20622 1.22426 1.27906 1.36849 1.41207 1.44893 1.71669 1.73663 1.82316 22.24372 22.44055 22.53113 22.53800 22.57413 22.60864 22.66221 22.69026 22.73063 22.77622 31.45490 41.51039 41.57388 41.61853 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 C C C C C C C C C C H H H H H H H H H -0.289033 -0.493470 -0.292399 -0.354446 0.106992 0.320700 0.179409 -0.172519 0.235898 -0.284459 -0.477548 -0.217781 -0.206029 -0.499226 0.236968 0.354672 0.299332 0.251908 0.238395 0.369998 0.211226 0.240998 0.240412 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.289033 -0.123472 -0.292399 0.000226 0.106992 0.320700 0.179409 -0.172519 0.235898 0.014873 -0.240580 0.034127 0.032366 0.193410 0.00000 -2.00170976e+00 1.07773547e+00 -2.37195478e-03 2.14449012e+02 5.96835247e+00 1.52554247e+02 1.63732492e-02 -9.96336810e-03 5.37700445e+01 -67.8857 -8.8186 -8.0752 -5.2878 -0.0007 0.0004 0.0006 78.5519 123.0002 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 -67.8744 78.5439 122.9961 143.9934 160.0274 168.4751 201.0249 244.8977 245.3520 329.1275 350.2159 357.1272 385.7644 402.2579 458.6866 499.8572 504.7743 565.1662 605.7032 661.9790 682.8753 706.9476 743.7396 771.7002 805.0681 809.0433 842.8463 890.0850 934.5565 981.7616 996.9519 1034.7436 1042.4423 1093.9259 1105.4539 1137.7145 1163.1811 1177.2843 1209.6977 1226.4745 1286.7108 1306.6104 1361.1666 1399.4637 1430.3132 1442.3738 1446.5768 1450.5458 1458.8200 1480.4565 1530.1339 1560.1372 1581.1653 1679.7833 3001.6499 3115.7440 3117.8062 3129.4930 3147.2114 3174.5390 3198.0603 3505.7870 3628.6232 2.9938 5.4774 2.7936 1.5008 1.4686 2.3659 3.8375 4.6602 5.1527 8.9684 4.8079 5.5013 3.8310 6.3782 8.8851 7.2152 4.1573 3.5575 5.9270 5.2522 6.6818 6.7675 1.3111 1.4556 6.0067 2.3243 1.7698 6.6046 1.3092 5.9405 1.4053 3.4704 2.2178 2.3228 1.2403 1.4637 1.6298 1.2699 1.7840 2.4211 1.7313 2.7576 4.4861 3.8580 2.3257 1.4870 1.0539 2.1306 1.3007 4.2069 2.9452 6.4128 4.7899 7.5999 1.0280 1.1058 1.1049 1.0906 1.0912 1.0899 1.0994 1.0776 1.0666 0.0081 0.0199 0.0249 0.0183 0.0222 0.0396 0.0914 0.1647 0.1828 0.5724 0.3474 0.4134 0.3359 0.6081 1.1014 1.0622 0.6241 0.6695 1.2812 1.3561 1.8358 1.9928 0.4273 0.5107 2.2938 0.8964 0.7407 3.0829 0.6737 3.3735 0.8229 2.1893 1.4199 1.6377 0.8930 1.1163 1.2992 1.0370 1.5381 2.1458 1.6888 2.7738 4.8971 4.4518 2.8033 1.8227 1.2994 2.6413 1.6309 5.4325 4.0628 9.1965 7.0555 12.6347 5.4573 6.3246 6.3278 6.2930 6.3678 6.4713 6.6247 7.8034 8.2748 8.6235 3.6557 37.6214 86.4944 31.9711 1.3979 5.8720 1.9926 9.5920 12.5195 6.8815 26.9519 2.9207 5.1130 2.6987 5.0967 2.1653 6.6286 14.4052 1.3966 0.0012 11.0790 159.3487 0.8685 13.1422 0.0252 28.9534 14.3224 2.4595 41.8877 2.0797 149.0404 93.8377 36.2694 0.1270 6.3910 21.9639 19.3471 214.7765 3.3689 109.0444 156.6265 12.2192 152.8251 312.9759 7.8463 9.8633 104.0491 16.2610 131.8635 76.8084 54.1136 36.3505 156.1100 86.8132 36.3359 31.8976 9.7067 0.3924 2.4653 7.4168 118.7435 53.5047 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 -0.03 0.00 0.00 0.15 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.30 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.21 -0.06 0.33 -0.53 0.06 -0.34 -0.53 0.00 0.00 0.31 0.00 0.00 -0.15 0.00 0.00 -0.33 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 0.17 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.23 0.00 0.00 0.28 0.00 0.00 -0.07 0.00 0.00 0.45 0.18 0.32 -0.18 -0.18 -0.32 -0.17 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.19 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 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