Gaussian 09 GINC-KIMIK2026 CBGUSER 000266535 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 166.11249999999995 0 1 AuxInfo=1/0/N:13,11,10,9,7,5,6,4,8,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:22O1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s4;s6;s7s9;s5;s2s3s8;s7;s9;s10;s3;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13859.inp" -scrdir="/scratch/" chk=000266535.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 000266535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 11 11 11 13 13 13 8 12 6 12 16 5 6 8 7 11 9 10 13 12 10 14 15 17 18 19 20 21 22 1.1964 1.1979 1.4201 1.4288 1.0104 1.3936 1.4332 1.4709 1.4251 1.4867 1.3853 1.3966 1.4948 1.5853 1.4073 1.0849 1.0929 1.1056 1.1004 1.1004 1.0998 1.0979 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 6 12 5 5 6 4 4 7 3 3 4 5 5 10 1 1 4 6 6 10 7 7 9 5 5 5 17 17 18 2 2 3 7 7 7 20 20 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 16 16 6 8 8 7 11 11 4 9 9 10 13 13 4 12 12 10 14 14 9 15 15 17 18 19 18 19 19 3 8 8 20 21 22 21 22 22 111.1762 123.972 124.8518 120.5678 130.219 109.2133 117.8501 120.8819 121.268 109.72 128.5475 121.7325 120.2985 120.0152 119.6863 131.6835 123.6687 104.6478 117.1179 122.1891 120.693 122.4332 119.4228 118.144 112.7317 111.6109 111.6064 106.7035 106.7078 107.1299 123.5429 131.2143 105.2428 111.3653 112.6793 111.3688 106.865 107.393 106.8652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 12 12 16 16 6 6 16 16 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 4 7 7 7 3 3 4 4 5 5 13 13 5 5 5 10 10 10 1 1 4 4 6 6 14 14 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 12 12 12 12 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 12 12 12 12 10 10 10 10 4 9 4 9 2 8 2 8 7 11 7 11 3 9 3 9 1 12 1 12 10 13 10 13 17 18 19 17 18 19 10 14 10 14 9 15 9 15 20 21 22 20 21 22 2 3 2 3 7 15 7 15 0.0076 179.9953 179.9415 -0.0707 179.996 -0.0092 0.0627 -179.9425 -0.0045 179.9929 179.9845 -0.0181 179.9888 0.0001 -0.0023 -179.991 0.0069 -179.9932 179.9968 -0.0032 0.0052 -179.9918 -179.9921 0.0108 -0.0223 120.0542 -120.1011 179.9749 -59.9486 59.8961 -179.9829 0.0175 0.0035 -179.996 -0.0017 179.9987 179.9954 -0.0042 59.9435 -179.9831 -59.9071 -120.0536 0.0198 120.0958 0.0017 -179.9926 -179.9983 0.0074 -0.0027 179.9969 179.9968 -0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 124 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4392 LenP2D= 15562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.50D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00630 0.00834 0.00889 0.00942 0.00956 0.01370 0.01490 0.01517 0.01651 0.01687 0.01829 0.01948 0.02061 0.02126 0.02161 0.07156 0.07177 0.07205 0.07364 0.15484 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16048 0.16075 0.22295 0.22824 0.23833 0.24584 0.24993 0.25000 0.25000 0.25000 0.25543 0.26069 0.33030 0.33112 0.33571 0.33635 0.33659 0.33707 0.33807 0.34028 0.34242 0.34485 0.35467 0.36545 0.38478 0.40291 0.41366 0.42962 0.45084 0.46031 0.47198 0.49133 0.84728 1.06392 RFO step: Lambda=-5.56935616D-05 EMin= 6.29884723D-03 1 2 3 0.00188752 0.00000237 0.00000000 0.00000314 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.37008 2.35938 2.67803 2.65436 1.92921 2.67796 2.70080 2.79612 2.71174 2.86111 2.64500 2.67984 2.86844 2.99724 2.68514 2.06992 2.07287 2.07924 2.09337 2.09332 2.09283 2.08580 2.09269 1.95448 2.17986 2.14885 2.12170 2.28520 1.87629 2.05555 2.11697 2.11067 1.92663 2.24145 2.11510 2.08105 2.10474 2.09740 2.29048 2.15142 1.84128 2.04428 2.13132 2.10758 2.14869 2.06799 2.06651 1.94852 1.93460 1.93498 1.89375 1.89369 1.85520 2.22150 2.23558 1.82611 1.95011 1.93908 1.95001 1.88068 1.85920 1.88081 -0.00001 3.14157 3.14136 -0.00025 -3.14156 0.00007 0.00026 -3.14130 0.00008 -3.14135 -3.14152 0.00023 3.14152 -0.00006 -0.00007 3.14154 0.00025 -3.14148 -3.14135 0.00010 -0.00006 -3.14118 3.14138 0.00025 0.00089 2.11436 -2.11276 -3.14054 -1.02707 1.02899 -3.14157 0.00002 0.00001 -3.14158 0.00001 -3.14145 3.14114 -0.00032 1.04085 -3.14134 -1.04026 -2.10027 0.00072 2.10181 -0.00020 3.14136 3.14152 -0.00011 0.00001 3.14148 -3.14158 -0.00011 0.00187 0.00234 0.00107 -0.00181 -0.00069 0.00006 0.00021 -0.00034 -0.00145 -0.00009 -0.00067 -0.00043 -0.00030 -0.00208 -0.00086 -0.00052 -0.00017 -0.00031 -0.00033 -0.00032 -0.00037 -0.00052 -0.00037 -0.00022 -0.00003 0.00025 -0.00052 0.00077 -0.00024 -0.00001 0.00009 -0.00008 -0.00059 0.00028 0.00030 0.00038 -0.00015 -0.00024 -0.00031 0.00007 0.00025 -0.00021 0.00011 0.00010 0.00005 -0.00013 0.00008 -0.00009 -0.00012 -0.00013 0.00012 0.00011 0.00013 -0.00059 -0.00022 0.00080 -0.00020 0.00029 -0.00019 -0.00003 0.00017 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00341 0.00279 -0.00051 -0.00377 0.00041 -0.00054 -0.00072 -0.00119 -0.00020 0.00069 0.00060 0.00082 0.00006 -0.00198 -0.00056 0.00030 0.00021 -0.00003 0.00017 0.00017 0.00016 0.00021 0.00016 -0.00035 0.00096 -0.00061 0.00056 -0.00002 -0.00054 -0.00031 -0.00128 0.00159 0.00003 -0.00008 0.00005 -0.00006 0.00066 -0.00060 -0.00078 0.00100 -0.00022 -0.00044 0.00050 -0.00006 0.00019 -0.00039 0.00020 -0.00140 -0.00129 -0.00128 0.00218 0.00218 -0.00015 0.00120 -0.00227 0.00107 -0.00047 -0.00132 -0.00047 0.00124 -0.00004 0.00124 -0.00001 0.00000 0.00008 0.00010 0.00003 0.00002 -0.00007 -0.00008 0.00001 0.00003 0.00002 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00012 0.00104 -0.00080 0.00014 0.00107 -0.00078 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00035 0.00000 0.00035 -0.00032 0.00003 0.00038 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00051 0.00137 0.00327 -0.00266 -0.00177 0.00123 0.00142 0.00016 -0.00358 -0.00016 -0.00165 -0.00133 -0.00050 -0.00814 -0.00149 -0.00164 -0.00064 -0.00117 -0.00105 -0.00103 -0.00117 -0.00174 -0.00117 -0.00061 -0.00091 0.00152 -0.00233 0.00313 -0.00080 0.00033 0.00148 -0.00181 -0.00213 0.00077 0.00136 0.00126 -0.00092 -0.00034 -0.00084 -0.00056 0.00139 -0.00061 0.00009 0.00052 -0.00001 -0.00068 0.00069 0.00023 -0.00005 -0.00012 -0.00032 -0.00045 0.00071 -0.00244 0.00030 0.00214 -0.00100 0.00286 -0.00094 -0.00086 0.00071 -0.00086 -0.00007 -0.00004 0.00020 0.00023 0.00008 0.00012 -0.00018 -0.00014 -0.00006 -0.00023 -0.00004 -0.00021 0.00000 -0.00003 -0.00001 -0.00004 -0.00029 0.00007 -0.00027 0.00008 0.00010 -0.00011 0.00026 0.00006 0.00046 0.00018 0.00095 0.00029 0.00001 0.00078 0.00004 0.00002 0.00008 0.00006 -0.00005 -0.00013 0.00016 0.00007 -0.00001 0.00018 0.00041 -0.00022 -0.00002 0.00020 0.00024 0.00019 -0.00008 -0.00013 -0.00004 0.00004 -0.00002 0.00006 0.00392 0.00415 0.00276 -0.00643 -0.00136 0.00069 0.00070 -0.00103 -0.00378 0.00053 -0.00105 -0.00051 -0.00043 -0.01012 -0.00205 -0.00135 -0.00043 -0.00120 -0.00088 -0.00086 -0.00101 -0.00152 -0.00101 -0.00095 0.00005 0.00090 -0.00177 0.00311 -0.00134 0.00002 0.00020 -0.00022 -0.00211 0.00069 0.00141 0.00120 -0.00026 -0.00094 -0.00162 0.00044 0.00118 -0.00105 0.00059 0.00046 0.00018 -0.00107 0.00089 -0.00117 -0.00135 -0.00141 0.00186 0.00173 0.00054 -0.00124 -0.00198 0.00322 -0.00147 0.00153 -0.00141 0.00038 0.00066 0.00038 -0.00009 -0.00004 0.00028 0.00033 0.00011 0.00014 -0.00025 -0.00022 -0.00005 -0.00020 -0.00002 -0.00017 0.00001 -0.00003 -0.00001 -0.00006 -0.00028 0.00007 -0.00025 0.00009 0.00009 -0.00008 0.00023 0.00006 0.00058 0.00122 0.00015 0.00043 0.00107 0.00000 0.00003 0.00000 0.00008 0.00005 -0.00004 -0.00012 0.00013 0.00005 -0.00036 0.00018 0.00076 -0.00053 0.00001 0.00058 0.00020 0.00016 -0.00011 -0.00014 -0.00004 0.00004 -0.00002 0.00006 2.37400 2.36353 2.68078 2.64794 1.92785 2.67865 2.70151 2.79509 2.70795 2.86164 2.64396 2.67933 2.86801 2.98712 2.68309 2.06857 2.07244 2.07804 2.09249 2.09246 2.09181 2.08428 2.09168 1.95352 2.17991 2.14975 2.11993 2.28831 1.87494 2.05557 2.11717 2.11045 1.92452 2.24215 2.11652 2.08225 2.10447 2.09646 2.28887 2.15186 1.84246 2.04324 2.13191 2.10804 2.14887 2.06692 2.06740 1.94735 1.93326 1.93358 1.89561 1.89542 1.85573 2.22025 2.23360 1.82933 1.94864 1.94061 1.94860 1.88106 1.85986 1.88119 -0.00010 3.14153 -3.14155 0.00008 -3.14145 0.00021 0.00000 -3.14152 0.00003 -3.14155 -3.14154 0.00006 3.14153 -0.00009 -0.00008 3.14148 -0.00002 -3.14142 3.14159 0.00020 0.00003 -3.14127 -3.14157 0.00031 0.00147 2.11558 -2.11261 -3.14011 -1.02601 1.02899 -3.14154 0.00002 0.00009 -3.14153 -0.00003 -3.14158 3.14127 -0.00028 1.04049 -3.14116 -1.03950 -2.10080 0.00073 2.10239 0.00000 3.14152 3.14141 -0.00025 -0.00003 3.14151 3.14159 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002345 0.000482 0.007113 0.001888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.968111e-05 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 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 11 11 11 13 13 13 8 12 6 12 16 5 6 8 7 11 9 10 13 12 10 14 15 17 18 19 20 21 22 1.2542 1.2485 1.4172 1.4046 1.0209 1.4171 1.4292 1.4796 1.435 1.514 1.3997 1.4181 1.5179 1.5861 1.4209 1.0954 1.0969 1.1003 1.1078 1.1077 1.1075 1.1038 1.1074 -DE/DX = 0.0019|-DE/DX = 0.0023|-DE/DX = 0.0011|-DE/DX = -0.0018|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0014|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0021|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 6 12 5 5 6 4 4 7 3 3 4 5 5 10 1 1 4 6 6 10 7 7 9 5 5 5 17 17 18 2 2 3 7 7 7 20 20 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 16 16 6 8 8 7 11 11 4 9 9 10 13 13 4 12 12 10 14 14 9 15 15 17 18 19 18 19 19 3 8 8 20 21 22 21 22 22 111.9833 124.8968 123.1199 121.5643 130.9325 107.5033 117.7742 121.2935 120.9323 110.3876 128.4258 121.1866 119.2351 120.5926 120.1723 131.2351 123.2672 105.4977 117.1287 122.1158 120.7555 123.1111 118.4868 118.4021 111.642 110.8447 110.8663 108.5037 108.5006 106.295 127.2824 128.0895 104.6282 111.7332 111.101 111.7274 107.7551 106.5241 107.7624 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 12 12 16 16 6 6 16 16 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 4 7 7 7 3 3 4 4 5 5 13 13 5 5 5 10 10 10 1 1 4 4 6 6 14 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 6 6 6 6 12 12 12 12 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 12 12 12 12 10 10 10 4 9 4 9 2 8 2 8 7 11 7 11 3 9 3 9 1 12 1 12 10 13 10 13 17 18 19 17 18 19 10 14 10 14 9 15 9 15 20 21 22 20 21 22 2 3 2 3 7 15 7 -0.0004 179.9989 -180.0134 -0.014 -179.9979 0.0041 0.0148 -179.9832 0.0047 -179.9863 -179.9957 0.0134 179.996 -0.0034 -0.0037 179.9969 0.0144 -179.9937 180.0141 0.0059 -0.0033 -179.9766 -180.0123 0.0144 0.0512 121.1438 -121.0524 -179.9394 -58.8469 58.957 -179.9986 0.0012 0.0007 -179.9995 0.0007 -179.9919 179.9741 -0.0185 59.6364 -179.9856 -59.6023 -120.3366 0.0414 120.4247 -0.0114 179.9866 179.9959 -0.0061 0.0007 179.9933 180.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:13,11,10,9,7,5,6,4,8,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:22O1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s4;s6;s7s9;s5;s2s3s8;s7;s9;s10;s3;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.039281 0.000000 3.538848 2.316844 0.000000 2.436238 3.597902 2.333315 0.000000 3.170909 4.958622 3.647619 1.393564 0.000000 3.542018 3.489069 1.420099 1.433228 2.455125 0.000000 4.560336 5.950192 4.193186 2.414228 1.425110 2.788317 0.000000 1.196385 2.539771 2.397009 1.470863 2.598564 2.367500 3.838487 0.000000 4.818762 4.785273 2.527387 2.462073 2.870633 1.385321 2.457468 3.686605 0.000000 5.198508 5.860060 3.750120 2.780828 2.447354 2.382649 1.396569 4.231221 1.407324 0.000000 3.113747 5.649093 4.832212 2.505815 1.486703 3.824426 2.537839 3.110152 4.357334 3.814604 0.000000 2.459157 1.197865 1.428796 2.419897 3.798768 2.350332 4.753079 1.585299 3.697728 4.693583 4.612997 0.000000 5.649824 7.378048 5.687463 3.789160 2.529192 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0.18124 0.41030 0.33824 1.15913 0.83111 0.82207 0.74035 0.96572 0.98552 1.17035 0.11552 0.18791 0.48590 1.17419 0.81382 0.74244 0.46618 0.92355 0.90063 0.84168 -0.00171 -0.05691 0.26251 1.17439 0.81376 0.76083 0.39136 0.92794 0.92600 0.73112 -0.10069 -0.08031 0.18201 1.17437 0.81388 0.76646 0.31392 0.84235 0.94900 0.78850 -0.08670 -0.09882 0.19406 1.17433 0.81392 0.75317 0.38349 0.90577 0.91693 0.78674 -0.14852 -0.16930 0.20937 1.17450 0.81366 0.78513 0.38039 0.93270 0.88333 0.70315 0.10456 0.11133 0.15415 1.17427 0.81413 0.74506 0.52184 0.91169 0.94043 0.80722 0.06097 0.16142 0.25339 1.17441 0.81399 0.75752 0.54694 0.93352 0.93586 0.74196 0.17733 0.10259 0.23792 1.17411 0.81429 0.71989 0.73499 0.96071 0.88103 0.92229 0.26077 0.15173 0.21231 1.17456 0.81389 0.79498 0.26983 0.88815 0.87133 0.73092 0.08254 0.18349 0.15271 1.17415 0.81428 0.72278 0.73088 0.88615 0.93807 0.92764 0.16098 0.24367 0.22809 0.51748 0.23448 0.51780 0.24051 0.49145 0.18782 0.50404 0.20307 0.50854 0.25716 0.50854 0.25720 0.51069 0.25891 0.51406 0.25110 0.51070 0.25892 5.3524 3.1456 -0.1586 6.2103 -84.5326 -68.5677 -75.9203 -8.2160 0.3869 0.1413 -8.1924 7.7725 0.4199 -8.2160 0.3869 0.1413 68.8875 42.6439 -2.8820 0.2320 17.1833 -3.7614 -12.6538 -5.1243 -1.8827 -0.8156 -2319.7569 -851.3809 -90.9006 24.7276 28.3115 -21.8364 5.7345 20.9960 5.2369 -475.5508 -358.7887 -171.8028 1.4440 7.0551 2.6547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:13,11,10,9,7,5,6,4,8,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:22O1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s4;s6;s7s9;s5;s2s3s8;s7;s9;s10;s3;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.044972 0.000000 3.564797 2.378322 0.000000 2.491744 3.656825 2.337116 0.000000 3.237305 5.035398 3.678457 1.417117 0.000000 3.578448 3.545182 1.417151 1.429204 2.484190 0.000000 4.636392 6.044716 4.236810 2.441851 1.434990 2.834405 0.000000 1.254192 2.552968 2.369359 1.479643 2.635359 2.346062 3.877446 0.000000 4.871727 4.856119 2.536329 2.464439 2.895807 1.399676 2.496293 3.682299 0.000000 5.261965 5.939424 3.770278 2.787995 2.461293 2.406628 1.418108 4.243467 1.420914 0.000000 3.185876 5.730768 4.884245 2.555276 1.514036 3.875577 2.566139 3.177830 4.409810 3.856953 0.000000 2.504193 1.248529 1.404629 2.441127 3.843756 2.339141 4.801015 1.586070 3.696955 4.710593 4.684379 0.000000 5.752190 7.495073 5.754285 3.844568 2.565218 4.351847 1.517913 5.192199 3.873923 2.545359 2.985763 6.262227 0.000000 5.766451 5.242705 2.868572 3.468999 3.991008 2.188385 3.482403 4.532629 1.095355 2.193311 5.505040 4.215439 4.738636 0.000000 6.355618 6.942443 4.685800 3.884887 3.448605 3.398190 2.167510 5.338229 2.169090 1.096913 4.730856 5.732957 2.726514 2.502917 0.000000 4.516586 2.722247 1.020896 3.314332 4.597574 2.169316 4.974144 3.360706 2.882781 4.264531 5.869544 2.140618 6.482832 2.819642 5.033194 0.000000 2.346473 5.195155 4.820321 2.662571 2.175247 4.089747 3.484371 2.722096 4.918064 4.636416 1.100286 4.307090 4.075832 5.996754 5.602528 5.839487 0.000000 3.902490 6.456337 5.576402 3.290476 2.170958 4.522315 2.875565 3.943300 4.916763 4.209739 1.107764 5.419507 2.932280 5.990260 4.964446 6.538277 1.792043 0.000000 3.900985 6.455435 5.576095 3.290173 2.171209 4.522327 2.876620 3.942348 4.917277 4.210682 1.107736 5.418773 2.934235 5.990819 4.965678 6.538011 1.791985 1.772803 0.000000 5.868995 7.827076 6.239440 4.218866 2.892413 4.880841 2.185292 5.450187 4.536070 3.287690 2.953788 6.624672 1.107477 5.426722 3.502876 7.013735 4.015099 2.490070 3.059350 0.000000 6.717032 8.199127 6.256702 4.616395 3.482725 4.840922 2.174554 6.041834 4.056006 2.635341 4.078119 6.951575 1.103759 4.723303 2.348863 6.861946 5.160256 3.997411 3.999155 1.786147 0.000000 5.868554 7.827225 6.239762 4.218807 2.892063 4.881122 2.185164 5.450033 4.536544 3.288081 2.953049 6.624808 1.107403 5.427346 3.503467 7.014135 4.014921 3.056257 2.491299 1.774960 1.786171 0.000000 1.5396648 0.6157673 0.4422955 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4383 LenP2D= 15503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.85D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.624920921860 -590.704532200262 -0.079611278401 -590.806230822517 -0.101698622256 -590.297411263415 0.508819559102 -590.876101067424 -0.578689804009 -590.915987000688 -0.039885933264 -590.916976643378 -0.000989642690 -590.917093142647 -0.000116499269 -590.917116833501 -0.000023690854 -590.917119128634 -0.000002295133 -590.917172974836 -0.000053846202 -590.917173085211 -0.000000110376 -590.917173083977 0.000000001235 -590.917173213334 -0.000000129357 -590.917173222374 -0.000000009040 -590.917173223073 -0.000000000698 -590.917173223140 -0.000000000068 -590.917173223133 0.000000000007 -590.917173223145 -0.000000000012 -590.917173223 19 5.888057453529e+02 -2.875812319780e+03 9.473858922667e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.10578759e+00 1.23755484e+00 -6.23962472e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.024781242 -0.088412842 0.001719968 -0.081414580 -0.011835556 0.001954921 0.011837657 -0.018790481 0.000022650 -0.004236301 0.011924506 -0.000066367 0.005911834 0.003040965 -0.000187282 -0.016581089 -0.007956170 0.000451734 0.003976365 -0.005768429 0.000012136 0.017353267 0.086517766 -0.001527428 -0.001256835 0.005666750 -0.000041292 0.002109454 0.009448171 -0.000167712 -0.004993827 -0.018557479 0.000390064 0.072930933 0.026956637 -0.001985882 0.009546235 -0.003173882 -0.000154256 -0.001402452 0.006494711 -0.000056238 0.002618218 0.000225162 -0.000059673 -0.006107066 0.006268779 0.000038539 0.001854790 0.003688654 -0.000100544 0.004410144 -0.000644345 -0.002626337 0.004486391 -0.000613621 0.002430884 0.001440557 -0.004278121 -0.002623790 0.000770005 0.003998846 -0.000070682 0.001527541 -0.004200019 0.002646588 0.088412842 0.021671242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -590.929225840441 -590.929338614015 -0.000112773573 -590.928567668849 0.000770945165 -590.929740106941 -0.001172438092 -590.929771350335 -0.000031243394 -590.929773485181 -0.000002134846 -590.929835101371 -0.000061616190 -590.929835023342 0.000000078029 -590.929835239972 -0.000000216630 -590.929835331059 -0.000000091087 -590.929835358695 -0.000000027636 -590.929835359242 -0.000000000547 -590.929835359335 -0.000000000093 -590.929835359360 -0.000000000025 -590.929835359373 -0.000000000013 -590.929835359 15 5.881000223413e+02 -2.858324685281e+03 9.390536845585e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778610 -18.769047 -14.059197 -10.022140 -10.005757 -9.977421 -9.946030 -9.933756 -9.932778 -9.931725 -9.930682 -9.907652 -9.899506 -0.984642 -0.963109 -0.901328 -0.800215 -0.728863 -0.722969 -0.675177 -0.638929 -0.619173 -0.561490 -0.553305 -0.518541 -0.487414 -0.454065 -0.444786 -0.424143 -0.414120 -0.397396 -0.396723 -0.382941 -0.377800 -0.366712 -0.356416 -0.355290 -0.346280 -0.339319 -0.331164 -0.323652 -0.282740 -0.255045 -0.246649 -0.210787 -0.204993 -0.133572 -0.058254 -0.031521 0.022701 0.046386 0.071363 0.083456 0.093544 0.109451 0.119803 0.123841 0.129681 0.131784 0.133930 0.158968 0.160533 0.167130 0.180710 0.192871 0.199346 0.219952 0.222871 0.225951 0.233882 0.254813 0.258762 0.271245 0.289462 0.293048 0.306999 0.317727 0.321598 0.339150 0.349654 0.354550 0.359849 0.367517 0.375904 0.378907 0.380775 0.382644 0.403283 0.406679 0.430258 0.431509 0.446503 0.478517 0.479607 0.505274 0.528452 0.535324 0.544488 0.568338 0.570203 0.592592 0.607007 0.660276 0.698627 0.712073 0.724833 0.746620 0.780554 0.804338 0.814751 0.825632 0.840580 0.859475 0.870327 0.900145 0.927566 0.956204 0.984331 0.994739 1.006253 1.049190 1.053363 1.101805 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1.343529 2.009256 1.377474 1.766673 2.434588 1.934975 1.542566 2.165784 2.570953 2.357279 1.499833 2.242183 2.205619 2.866156 1.727147 1.882309 2.612999 2.495857 3.176343 2.708352 2.568366 2.365508 2.634877 2.296737 2.574537 2.625671 2.840845 2.856258 2.389191 3.005664 2.644327 2.570077 2.871659 3.006790 2.966875 2.520147 2.842845 2.978805 2.744476 2.972512 2.684117 2.869527 2.552960 2.654623 3.015517 2.599399 2.868700 2.711963 3.009319 3.811911 5.124174 5.193906 57.413766 57.402975 57.407179 57.411542 57.404462 57.391545 57.401823 57.388205 57.396655 57.386440 80.073830 105.844616 105.841248 5.881000223413D+02 PT401S Sat Mar 3 21:28:23 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C H H H H H H H H H -0.120408 -0.131291 -0.463594 -0.066392 0.273598 0.342976 0.374118 -0.042896 -0.390415 -0.422027 -0.832125 0.037605 -0.826690 0.248043 0.241690 0.320734 0.292892 0.234301 0.234260 0.230401 0.234839 0.230379 0.00000 -9.97742 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13257 0.85908 0.98352 0.86028 1.32880 1.08416 0.94152 0.41551 0.21820 0.33703 1.13256 0.85910 0.98284 0.84901 1.05119 1.32175 0.99144 0.20406 0.42357 0.35169 1.15912 0.83112 0.82322 0.73405 0.96822 0.99008 1.16791 0.10016 0.18902 0.47470 1.17422 0.81386 0.74213 0.47620 0.91539 0.89693 0.83800 -0.01504 -0.06274 0.26027 1.17445 0.81379 0.75893 0.43417 0.91471 0.91733 0.72417 -0.10025 -0.07869 0.18729 1.17437 0.81390 0.76563 0.32307 0.83596 0.94902 0.79320 -0.08805 -0.10415 0.19801 1.17438 0.81395 0.75209 0.41592 0.89781 0.90636 0.77832 -0.14179 -0.16247 0.21322 1.17459 0.81369 0.78382 0.42027 0.91852 0.86743 0.68893 0.09644 0.10012 0.17099 1.17431 0.81416 0.74499 0.53606 0.90303 0.93422 0.80098 0.06154 0.15526 0.25441 1.17444 0.81402 0.75777 0.55559 0.92794 0.92708 0.73701 0.16697 0.09717 0.24190 1.17415 0.81430 0.72025 0.74240 0.96008 0.86758 0.91785 0.25768 0.15189 0.20748 1.17457 0.81398 0.79171 0.27516 0.87838 0.86605 0.72861 0.06766 0.19919 0.16399 1.17419 0.81431 0.72175 0.73852 0.87465 0.93362 0.92434 0.16036 0.24107 0.22903 0.51266 0.24380 0.51565 0.24724 0.48574 0.18541 0.50519 0.20165 0.50579 0.26342 0.50579 0.26330 0.50732 0.26140 0.51147 0.25762 0.50735 0.26138 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C H H H H H H H H H -0.160666 -0.167222 -0.437613 -0.039221 0.254107 0.339033 0.352223 -0.034796 -0.378953 -0.399898 -0.813654 0.040694 -0.811834 0.243535 0.237108 0.328850 0.293155 0.230788 0.230910 0.231280 0.230906 0.231267 0.00000 2.33738154e+00 1.41463092e+00 -7.08747460e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9410 3.5956 -0.1801 6.9467 -85.7368 -68.4294 -76.4462 -9.4328 0.4335 0.1654 -8.8660 8.4414 0.4246 -9.4328 0.4335 0.1654 82.5984 44.3179 -3.0166 2.1093 18.6379 -4.0821 -11.5128 -4.9652 -1.9643 -0.8772 -2404.5814 -862.8432 -92.1124 19.6938 29.7706 -23.2688 5.8326 21.8460 5.3511 -485.6856 -370.6061 -174.9172 1.5843 7.3316 3.0135 0 -590.9298354 6.048E-9 0.001106 -6.5916592,6.2760016,0.3156577,-7.0130706,0.3223141,0.1229842 C01 [X(C10H9N1O2)] 2.3373815 1.4146309 -0.0708747 @ -0.000345384 -0.001850143 0.000026922 -0.002349360 0.000025530 0.000049569 -0.003086392 -0.000545055 0.000086195 -0.000694603 -0.001300202 0.000037512 0.001432843 0.001062070 -0.000047409 0.002092585 0.000611015 -0.000058721 -0.001260985 -0.000686282 0.000020952 -0.001174345 0.003881932 -0.000023525 0.000162866 -0.000053880 0.000002505 -0.000525225 0.000037613 0.000010506 0.000165961 -0.000565431 -0.000011346 0.005526294 -0.000306635 -0.000122841 0.000355790 0.000244299 -0.000003503 0.000070112 -0.000519120 0.000006930 -0.000074487 -0.000187135 0.000008063 0.000394770 -0.000582474 -0.000008323 0.000217304 0.000244812 -0.000005031 -0.000162151 0.000214277 0.000224364 -0.000182095 0.000204283 -0.000209324 -0.000166604 0.000284244 0.000226735 -0.000223363 -0.000489441 0.000014472 -0.000173533 0.000275724 -0.000224705 166.11249999999995 AuxInfo=1/0/N:13,11,10,9,7,5,6,4,8,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:22O1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s4;s6;s7s9;s5;s2s3s8;s7;s9;s10;s3;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000266535 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,11,10,9,7,5,6,4,8,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:22O1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s4;s6;s7s9;s5;s2s3s8;s7;s9;s10;s3;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11700.inp" -scrdir="/scratch/" chk=000266535-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.005475 0.001110 0.009857 0.002682 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.116010e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 740.2411206338 148 348 148 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:13,11,10,9,7,5,6,4,8,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:22O1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s4;s6;s7s9;s5;s2s3s8;s7;s9;s10;s3;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.044972 0.000000 3.564797 2.378322 0.000000 2.491743 3.656825 2.337116 0.000000 3.237304 5.035398 3.678457 1.417117 0.000000 3.578448 3.545182 1.417151 1.429204 2.484190 0.000000 4.636392 6.044717 4.236810 2.441852 1.434990 2.834405 0.000000 1.254192 2.552968 2.369359 1.479643 2.635359 2.346063 3.877447 0.000000 4.871726 4.856118 2.536328 2.464439 2.895808 1.399675 2.496294 3.682299 0.000000 5.261965 5.939424 3.770278 2.787995 2.461293 2.406627 1.418108 4.243467 1.420915 0.000000 3.185875 5.730768 4.884245 2.555276 1.514036 3.875577 2.566139 3.177830 4.409811 3.856953 0.000000 2.504194 1.248529 1.404629 2.441127 3.843756 2.339141 4.801015 1.586070 3.696954 4.710593 4.684379 0.000000 5.752191 7.495073 5.754285 3.844569 2.565219 4.351847 1.517913 5.192200 3.873923 2.545359 2.985764 6.262227 0.000000 5.766451 5.242705 2.868571 3.468999 3.991008 2.188385 3.482404 4.532630 1.095355 2.193311 5.505040 4.215439 4.738636 0.000000 6.355617 6.942444 4.685800 3.884888 3.448606 3.398190 2.167509 5.338229 2.169091 1.096913 4.730856 5.732956 2.726513 2.502917 0.000000 4.516586 2.722247 1.020896 3.314332 4.597574 2.169316 4.974145 3.360706 2.882781 4.264531 5.869544 2.140617 6.482833 2.819642 5.033195 0.000000 2.346472 5.195155 4.820320 2.662570 2.175247 4.089747 3.484371 2.722096 4.918064 4.636416 1.100286 4.307089 4.075832 5.996754 5.602528 5.839486 0.000000 3.902489 6.456336 5.576402 3.290475 2.170958 4.522315 2.875566 3.943299 4.916763 4.209739 1.107764 5.419506 2.932281 5.990260 4.964446 6.538277 1.792043 0.000000 3.900984 6.455435 5.576095 3.290173 2.171209 4.522327 2.876620 3.942349 4.917278 4.210682 1.107736 5.418773 2.934236 5.990820 4.965678 6.538011 1.791986 1.772804 0.000000 5.868994 7.827076 6.239440 4.218866 2.892413 4.880841 2.185292 5.450187 4.536071 3.287691 2.953788 6.624672 1.107477 5.426723 3.502876 7.013736 4.015098 2.490071 3.059350 0.000000 6.717032 8.199126 6.256701 4.616395 3.482725 4.840922 2.174553 6.041834 4.056006 2.635341 4.078119 6.951574 1.103759 4.723303 2.348862 6.861946 5.160256 3.997411 3.999155 1.786147 0.000000 5.868554 7.827225 6.239762 4.218807 2.892063 4.881122 2.185164 5.450033 4.536545 3.288081 2.953049 6.624808 1.107404 5.427346 3.503466 7.014135 4.014921 3.056258 2.491300 1.774959 1.786171 0.000000 C10H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:13,11,10,9,7,5,6,4,8,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:22O1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s4;s6;s7s9;s5;s2s3s8;s7;s9;s10;s3;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5396645 0.6157673 0.4422955 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4383 LenP2D= 15502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.85D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.638820801294 -590.702891124353 -0.064070323059 -590.806081514923 -0.103190390570 -590.261100368101 0.544981146822 -590.890822956110 -0.629722588009 -590.928479176643 -0.037656220533 -590.929689834600 -0.001210657957 -590.929818159198 -0.000128324599 -590.929862153165 -0.000043993967 -590.929865460857 -0.000003307692 -590.929843414550 0.000022046307 -590.929843105031 0.000000309519 -590.929843537373 -0.000000432342 -590.929843543458 -0.000000006085 -590.929843567092 -0.000000023633 -590.929843567814 -0.000000000722 -590.929843567849 -0.000000000036 -590.929843567891 -0.000000000042 -590.929843567885 0.000000000007 -590.929843568 19 5.880999332940e+02 -2.858324395604e+03 9.390534981079e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.80D-15 1.45D-09 XBig12= 5.24D+02 1.31D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 1.32D+02 2.12D+00. 66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 6.17D-01 9.63D-02. 66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 4.43D-04 2.10D-03. 49 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 1.02D-07 3.54D-05. 11 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 1.24D-11 4.00D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 2.31D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 326 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.696 -5.340 134.241 -0.001 -0.002 56.173 367.626 -37.988 302.516 -0.010 -0.011 87.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT858.800S Sat Mar 3 21:31:59 2018 -18.77861 -18.76905 -14.05920 -10.02214 -10.00576 -9.97743 -9.94603 -9.93376 -9.93278 -9.93173 -9.93069 -9.90765 -9.89951 -0.98464 -0.96311 -0.90133 -0.80022 -0.72886 -0.72297 -0.67518 -0.63893 -0.61918 -0.56149 -0.55331 -0.51854 -0.48742 -0.45407 -0.44479 -0.42415 -0.41412 -0.39740 -0.39672 -0.38294 -0.37780 -0.36671 -0.35641 -0.35529 -0.34628 -0.33932 -0.33117 -0.32365 -0.28274 -0.25505 -0.24665 -0.21079 -0.20500 -0.13357 -0.05826 -0.03152 0.02270 0.04638 0.07135 0.08345 0.09354 0.10945 0.11980 0.12384 0.12969 0.13179 0.13392 0.15896 0.16053 0.16713 0.18071 0.19286 0.19936 0.21996 0.22288 0.22593 0.23388 0.25482 0.25873 0.27124 0.28944 0.29300 0.30699 0.31772 0.32161 0.33915 0.34965 0.35453 0.35980 0.36753 0.37590 0.37884 0.38078 0.38266 0.40329 0.40668 0.43028 0.43151 0.44648 0.47851 0.47961 0.50527 0.52845 0.53532 0.54449 0.56833 0.57020 0.59260 0.60701 0.66027 0.69865 0.71208 0.72482 0.74663 0.78055 0.80432 0.81475 0.82563 0.84057 0.85946 0.87033 0.90014 0.92756 0.95621 0.98432 0.99473 1.00624 1.04915 1.05336 1.10180 1.11944 1.13914 1.14198 1.18189 1.18843 1.21630 1.24680 1.35954 1.40213 1.43288 1.66679 1.71027 22.25828 22.46378 22.52769 22.55229 22.58301 22.62166 22.63819 22.67184 22.69673 22.79141 31.48023 41.52538 41.54196 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C H H H H H H H H H -0.160654 -0.167231 -0.437626 -0.039362 0.254214 0.339080 0.352136 -0.034850 -0.378931 -0.399798 -0.813669 0.040698 -0.811743 0.243538 0.237092 0.328843 0.293156 0.230787 0.230912 0.231259 0.230898 0.231251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.160654 -0.167231 -0.108782 -0.039362 0.254214 0.339080 0.352136 -0.034850 -0.135393 -0.162705 -0.058814 0.040698 -0.118335 0.00000 2.25820968e+00 -1.53923683e+00 1.25702834e-04 1.77695609e+02 -5.33982997e+00 1.34241025e+02 -5.88108302e-04 -2.37411247e-03 5.61728256e+01 -0.0002 0.0006 0.0008 7.7650 9.8923 16.3715 86.0079 88.6426 104.0927 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 85.9887 88.4986 104.0832 154.6480 178.6938 219.2698 230.4096 296.0040 308.5654 349.9005 396.5363 411.7810 415.1996 495.0724 533.0358 580.4704 594.7813 611.9278 612.4406 656.3953 730.2756 759.2355 788.7976 811.7538 827.9635 934.6841 947.6302 979.2180 1026.8511 1041.9871 1053.4629 1091.6796 1154.3454 1175.5329 1206.8732 1252.7780 1262.5994 1329.0921 1394.5908 1396.8241 1409.7955 1423.9089 1463.5295 1468.9662 1472.0576 1483.1395 1485.4400 1613.8617 1620.1726 1650.0025 1686.1190 2967.5491 2971.0275 3037.4087 3041.9965 3079.6818 3111.7616 3124.5725 3151.0774 3564.9278 6.3760 1.0602 3.7772 1.2226 2.8720 5.0655 3.6913 3.8906 4.8648 4.2627 4.4406 4.6973 6.5328 3.1208 3.9911 6.7499 2.6323 5.2246 1.4934 7.4386 4.5829 4.9185 5.6381 7.2418 1.4273 2.7195 1.3643 1.6557 1.4463 2.7718 1.6349 2.2724 1.5903 5.6610 3.2092 2.1266 2.1975 3.2619 2.1545 1.3742 1.3982 2.0406 1.0467 1.8044 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