Gaussian 09 GINC-KIMIK2070 CBGUSER 000081274 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:11,10,8,9,5,6,3,4,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22O1NCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s1s2s3;s5;s6;s8s9;s2;s3;s3;s5;s6;s8;s9;s10;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18728.inp" -scrdir="/scratch/" chk=000081274.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 3 4 4 5 5 6 6 8 8 9 9 10 11 11 11 7 7 11 19 4 7 12 13 5 6 8 14 9 15 10 16 10 17 18 20 21 22 1.2283 1.3878 1.4441 1.0154 1.4916 1.5223 1.098 1.0971 1.3948 1.3948 1.3949 1.0868 1.3949 1.0868 1.3948 1.0861 1.395 1.0861 1.0861 1.0924 1.0928 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 4 4 4 7 7 12 3 3 5 4 4 8 4 4 9 1 1 2 5 5 10 6 6 10 8 8 9 2 2 2 20 20 21 2 2 2 3 3 3 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 11 19 19 7 12 13 12 13 13 5 6 6 8 14 14 9 15 15 2 3 3 10 16 16 10 17 17 9 18 18 20 21 22 21 22 22 122.5863 119.9006 117.4648 113.8331 110.1846 109.5248 106.9687 111.0322 104.8926 119.9945 120.0061 119.9994 119.9993 120.7326 119.2681 120.0013 120.6868 119.3117 124.9893 123.0176 111.9928 120.0071 120.0016 119.9913 119.9997 120.0035 119.9969 119.9932 120.0119 119.9949 108.4741 110.7626 108.2883 110.0274 109.6249 109.6293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 19 19 7 7 7 19 19 19 7 7 12 12 13 13 4 4 12 12 13 13 3 3 6 6 3 3 5 5 4 4 14 14 4 4 15 15 5 5 16 16 6 6 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 1 3 1 3 20 21 22 20 21 22 5 6 5 6 5 6 1 2 1 2 1 2 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 18 0.0179 179.8125 -177.3906 2.404 148.4111 27.5596 -92.6837 -34.1207 -154.9723 84.7844 -90.0122 90.0082 30.1419 -149.8377 145.0329 -34.9467 59.9945 -119.8048 -61.955 118.2456 -175.8594 4.3412 -179.9945 0.1143 -0.0149 -179.9061 179.9989 -0.1327 0.0193 179.8877 0.0016 -179.9604 179.8944 -0.0677 -0.0103 179.957 -179.8805 0.0868 0.0074 -179.977 179.9694 -0.0149 -0.003 179.9813 -179.9703 0.014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 114 132 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= 3916 NPrTT= 19965 LenC2= 3701 LenP2D= 13064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.02D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00097 0.00671 0.01397 0.01654 0.01852 0.02097 0.02154 0.02157 0.02157 0.02157 0.02158 0.02160 0.02174 0.03961 0.05106 0.06381 0.07412 0.07814 0.09799 0.12838 0.15439 0.15787 0.15824 0.15999 0.16000 0.16001 0.16015 0.16100 0.16599 0.19865 0.21982 0.22003 0.22211 0.23408 0.24183 0.25112 0.26767 0.30630 0.33084 0.33919 0.34110 0.34469 0.34513 0.34769 0.35178 0.35235 0.35267 0.35271 0.35639 0.41477 0.42172 0.42516 0.45350 0.45523 0.46439 0.46489 0.46964 0.49667 0.78626 RFO step: Lambda=-9.28419041D-08. 1 2 0.00119165 0.00000081 0.00000082 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.39848 2.61845 2.77300 1.92889 2.88930 2.90994 2.08761 2.08971 2.68267 2.67867 2.66822 2.07157 2.67303 2.07440 2.67459 2.07112 2.67055 2.07124 2.07075 2.08903 2.08228 2.09017 2.13623 2.06953 2.07539 1.95332 1.92154 1.91976 1.85106 1.93628 1.87937 2.10024 2.10801 2.07494 2.10165 2.07938 2.10209 2.10707 2.08794 2.08813 2.14312 2.13205 2.00772 2.10113 2.08871 2.09335 2.09539 2.09168 2.09612 2.08619 2.09891 2.09808 1.94247 1.87166 1.94367 1.90300 1.90289 1.89915 -0.02769 3.08844 -3.09993 0.01620 2.13154 0.05159 -2.02436 -1.07962 3.12361 1.04766 -0.99036 2.15289 1.06372 -2.07621 3.13205 -0.00788 1.49272 -1.62360 -0.60308 2.56379 -2.63900 0.52787 -3.14027 0.01343 -0.00030 -3.12979 3.13843 0.00786 -0.00153 -3.13210 0.00164 -3.14073 3.13096 -0.01140 0.00204 -3.13719 3.13260 -0.00662 -0.00113 3.13877 3.14123 -0.00205 -0.00069 -3.14060 3.13853 -0.00138 -0.00010 -0.00001 0.00007 -0.00001 0.00008 0.00000 -0.00001 0.00000 0.00006 -0.00008 -0.00004 -0.00001 0.00007 -0.00001 0.00004 0.00000 -0.00005 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00010 0.00007 -0.00001 0.00024 0.00006 -0.00003 -0.00002 0.00012 -0.00010 -0.00001 -0.00005 0.00012 -0.00002 0.00005 0.00000 -0.00005 -0.00001 0.00000 0.00001 -0.00007 -0.00002 0.00012 0.00008 -0.00022 -0.00025 0.00008 -0.00008 0.00009 0.00029 -0.00013 -0.00012 0.00004 0.00008 -0.00008 -0.00011 0.00019 -0.00003 0.00007 -0.00004 -0.00001 -0.00014 0.00016 0.00001 0.00006 -0.00007 -0.00003 0.00004 -0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00017 -0.00003 -0.00011 -0.00008 0.00008 -0.00056 -0.00033 -0.00034 -0.00011 0.00037 0.00041 0.00023 0.00016 0.00020 0.00002 -0.00067 -0.00068 -0.00066 -0.00067 -0.00082 -0.00083 -0.00099 -0.00122 -0.00100 -0.00124 -0.00106 -0.00129 -0.00005 0.00011 -0.00004 0.00012 0.00017 0.00014 0.00016 0.00013 -0.00010 -0.00009 -0.00027 -0.00026 -0.00013 -0.00017 -0.00010 -0.00014 0.00013 0.00004 0.00012 0.00003 -0.00002 0.00007 0.00002 0.00011 -0.00008 0.00005 0.00009 -0.00002 0.00005 -0.00008 0.00001 0.00002 0.00005 -0.00013 -0.00010 -0.00001 0.00006 -0.00002 0.00007 -0.00001 -0.00008 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00012 -0.00011 0.00023 -0.00009 -0.00017 0.00010 -0.00004 -0.00002 0.00002 -0.00009 0.00007 -0.00002 -0.00003 0.00006 -0.00004 0.00013 -0.00009 -0.00002 0.00000 0.00002 -0.00003 0.00011 -0.00008 -0.00001 -0.00005 0.00007 0.00004 -0.00008 0.00005 0.00006 -0.00014 0.00006 -0.00004 0.00006 0.00000 0.00009 0.00032 0.00013 0.00036 -0.00054 -0.00043 -0.00038 -0.00056 -0.00046 -0.00041 0.00035 0.00044 0.00055 0.00064 0.00036 0.00046 -0.00032 -0.00055 -0.00040 -0.00063 -0.00042 -0.00064 0.00022 0.00016 0.00013 0.00006 -0.00040 -0.00023 -0.00031 -0.00014 0.00022 -0.00006 0.00028 0.00001 0.00016 0.00019 -0.00001 0.00002 -0.00037 -0.00002 -0.00010 0.00026 0.00019 -0.00017 0.00015 -0.00020 -0.00015 -0.00005 0.00016 -0.00003 0.00029 -0.00002 -0.00002 0.00000 0.00017 -0.00023 -0.00011 -0.00005 0.00018 -0.00004 0.00012 0.00000 -0.00013 -0.00002 0.00000 0.00000 -0.00008 0.00000 0.00010 0.00020 -0.00032 -0.00002 -0.00001 -0.00025 0.00019 0.00025 -0.00015 -0.00010 -0.00005 0.00015 -0.00010 -0.00014 0.00024 -0.00007 0.00020 -0.00013 -0.00003 -0.00014 0.00018 -0.00002 0.00017 -0.00015 -0.00004 -0.00002 0.00006 0.00008 -0.00012 0.00005 0.00003 0.00003 0.00003 -0.00015 -0.00002 0.00008 -0.00047 -0.00001 -0.00021 0.00025 -0.00017 -0.00002 -0.00015 -0.00040 -0.00025 -0.00038 -0.00032 -0.00024 -0.00011 -0.00003 -0.00045 -0.00037 -0.00132 -0.00177 -0.00141 -0.00186 -0.00147 -0.00193 0.00016 0.00026 0.00008 0.00018 -0.00024 -0.00009 -0.00015 -0.00001 0.00011 -0.00015 0.00001 -0.00025 0.00003 0.00002 -0.00012 -0.00013 -0.00024 0.00003 0.00002 0.00029 0.00017 -0.00010 0.00018 -0.00009 2.39833 2.61840 2.77317 1.92886 2.88959 2.90992 2.08760 2.08971 2.68284 2.67844 2.66811 2.07152 2.67322 2.07436 2.67471 2.07112 2.67043 2.07122 2.07075 2.08902 2.08220 2.09017 2.13633 2.06973 2.07507 1.95330 1.92153 1.91951 1.85125 1.93653 1.87923 2.10013 2.10796 2.07509 2.10155 2.07924 2.10233 2.10700 2.08814 2.08799 2.14309 2.13192 2.00790 2.10111 2.08887 2.09320 2.09535 2.09166 2.09617 2.08627 2.09879 2.09812 1.94251 1.87169 1.94370 1.90285 1.90287 1.89923 -0.02815 3.08844 -3.10015 0.01644 2.13137 0.05157 -2.02451 -1.08002 3.12336 1.04728 -0.99068 2.15265 1.06361 -2.07624 3.13160 -0.00825 1.49140 -1.62537 -0.60449 2.56193 -2.64047 0.52595 -3.14010 0.01370 -0.00022 -3.12961 3.13819 0.00777 -0.00168 -3.13210 0.00175 -3.14088 3.13098 -0.01165 0.00207 -3.13717 3.13248 -0.00675 -0.00137 3.13880 3.14126 -0.00176 -0.00052 -3.14069 3.13871 -0.00147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000023 0.003995 0.001192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.150330e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 3 3 3 3 4 4 5 5 6 6 8 8 9 9 10 11 11 11 7 7 11 19 4 7 12 13 5 6 8 14 9 15 10 16 10 17 18 20 21 22 1.2692 1.3856 1.4674 1.0207 1.529 1.5399 1.1047 1.1058 1.4196 1.4175 1.412 1.0962 1.4145 1.0977 1.4153 1.096 1.4132 1.0961 1.0958 1.1055 1.1019 1.1061 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 7 7 11 4 4 4 7 7 12 3 3 5 4 4 8 4 4 9 1 1 2 5 5 10 6 6 10 8 8 9 2 2 2 20 20 21 2 2 2 3 3 3 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 11 19 19 7 12 13 12 13 13 5 6 6 8 14 14 9 15 15 2 3 3 10 16 16 10 17 17 9 18 18 20 21 22 21 22 22 122.397 118.5752 118.9111 111.9167 110.0964 109.994 106.0578 110.9406 107.6802 120.3347 120.7802 118.8851 120.4158 119.1399 120.4406 120.7263 119.6299 119.6408 122.7917 122.1577 115.0339 120.3857 119.674 119.9402 120.0568 119.8445 120.0986 119.5301 120.2588 120.211 111.2954 107.2381 111.3641 109.0341 109.0273 108.8135 -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 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 11 11 19 19 7 7 7 19 19 19 7 7 12 12 13 13 4 4 12 12 13 13 3 3 6 6 3 3 5 5 4 4 14 14 4 4 15 15 5 5 16 16 6 6 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 7 7 7 7 11 11 11 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 1 3 1 3 20 21 22 20 21 22 5 6 5 6 5 6 1 2 1 2 1 2 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 -1.5864 176.9548 -177.6131 0.9281 122.1282 2.9558 -115.9875 -61.8579 178.9697 60.0264 -56.7435 123.3516 60.9467 -118.9582 179.4533 -0.4516 85.5263 -93.0251 -34.554 146.8946 -151.2036 30.245 -179.9241 0.7697 -0.0174 -179.3236 179.8186 0.4504 -0.0876 -179.4558 0.0938 -179.9505 179.391 -0.6533 0.1167 -179.7477 179.4848 -0.3795 -0.065 179.8383 179.9794 -0.1172 -0.0395 -179.9429 179.8245 -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 0 138.1024 AuxInfo=1/0/N:11,10,8,9,5,6,3,4,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22O1NCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s1s2s3;s5;s6;s8s9;s2;s3;s3;s5;s6;s8;s9;s10;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321539 0.000000 2.421507 2.413597 0.000000 3.053685 3.501042 1.491632 0.000000 3.431471 4.576923 2.500152 1.394833 0.000000 4.010627 3.943897 2.500307 1.394845 2.415925 0.000000 1.228301 1.387771 1.522262 2.525327 3.355833 3.355959 0.000000 4.580829 5.738940 3.781974 2.415954 1.394880 2.789669 4.585903 0.000000 5.029333 5.248025 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13245 0.85925 0.97260 0.83089 1.23260 1.08290 1.09079 0.43017 0.29327 0.30096 1.15916 0.83120 0.82850 0.67466 1.01943 1.03294 1.06474 0.20861 0.24894 0.29967 1.17416 0.81408 0.72279 0.72394 0.88942 0.94445 0.89375 0.11301 0.27299 0.16719 1.17435 0.81398 0.75980 0.33889 0.88085 0.93190 0.79597 -0.10511 -0.24026 0.12187 1.17436 0.81403 0.75500 0.53035 0.90155 0.94050 0.79029 0.08349 0.18501 0.21885 1.17435 0.81403 0.75265 0.52293 0.90772 0.93044 0.79853 0.13618 0.14346 0.22979 1.17452 0.81412 0.79162 0.21264 0.84801 0.81217 0.83679 0.08937 0.07192 0.08914 1.17438 0.81412 0.75712 0.50167 0.90617 0.93664 0.78151 0.07594 0.07260 0.20880 1.17438 0.81413 0.75662 0.50139 0.89973 0.94130 0.78438 0.03134 0.11792 0.20864 1.17438 0.81415 0.75559 0.51461 0.91638 0.91925 0.79066 0.16013 -0.02851 0.22839 1.17420 0.81444 0.73594 0.67590 0.83837 0.97943 0.89704 0.11973 0.22990 0.14257 0.51160 0.24416 0.51849 0.27847 0.51943 0.23419 0.52176 0.24891 0.52070 0.24875 0.52109 0.25073 0.52066 0.24742 0.49986 0.19518 0.51691 0.26883 0.50911 0.22410 0.51635 0.24642 1.0913 3.0614 -2.0515 3.8434 -54.3977 -61.6885 -67.0909 8.5267 -5.9875 2.0757 6.6613 -0.6294 -6.0319 8.5267 -5.9875 2.0757 9.3267 1.9645 -2.4501 -12.9143 17.2225 11.0528 2.5333 0.7207 -5.8614 -0.0571 -2009.3806 -407.8362 -225.8904 40.7877 -41.5707 -2.5511 2.4447 0.3588 -1.6676 -416.8589 -418.0684 -109.8357 -1.3233 -18.8954 1.8624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,10,8,9,5,6,3,4,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22O1NCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s1s2s3;s5;s6;s8s9;s2;s3;s3;s5;s6;s8;s9;s10;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331486 0.000000 2.462245 2.469196 0.000000 3.269745 3.324067 1.528953 0.000000 3.312715 4.053990 2.558401 1.419607 0.000000 4.580294 4.071239 2.562258 1.417491 2.443082 0.000000 1.269223 1.385627 1.539874 2.542932 3.094939 3.666170 0.000000 4.628831 5.215149 3.858271 2.457334 1.411960 2.819267 4.420782 0.000000 5.610447 5.233256 3.865272 2.461509 2.826093 1.414508 4.842426 2.443761 0.000000 5.634360 5.722682 4.375521 2.846574 2.453254 2.449565 5.152404 1.415334 1.413197 0.000000 2.864581 1.467410 3.860845 4.621653 5.099226 5.388929 2.500409 6.176806 6.422561 6.771886 0.000000 2.599620 3.293882 1.104717 2.172285 2.869886 3.274206 2.129013 4.200482 4.490112 4.865223 4.578144 0.000000 3.313860 2.600034 1.105825 2.171809 3.465983 2.638523 2.193455 4.628795 4.050842 4.867443 4.055865 1.784734 0.000000 2.696736 4.049777 2.749601 2.175450 1.096229 3.434173 2.905743 2.182603 3.922276 3.448407 4.926883 2.810760 3.817012 0.000000 5.016843 4.100488 2.766098 2.180103 3.439261 1.097723 3.926978 3.916955 2.177540 3.441458 5.467848 3.512892 2.377838 4.341978 0.000000 5.083957 5.965046 4.731408 3.447231 2.174178 3.915250 5.115683 1.095991 3.437903 2.180082 6.777963 4.959450 5.596038 2.509980 5.012941 0.000000 6.611175 5.992267 4.739437 3.451135 3.922128 2.178358 5.753386 3.439366 1.096052 2.179909 7.172327 5.389327 4.729650 5.018305 2.502857 4.346969 0.000000 6.646105 6.740260 5.471310 3.942364 3.446254 3.443773 6.212896 2.183338 2.180899 1.095792 7.721486 5.939797 5.942970 4.354582 4.347210 2.514520 2.514242 0.000000 3.226931 1.020724 2.574311 3.312153 4.303752 3.710721 2.077218 5.359715 4.901050 5.616958 2.154859 3.533823 2.315325 4.538778 3.509066 6.229149 5.515516 6.618411 0.000000 3.642381 2.133920 4.508155 5.453991 6.070651 6.145822 3.245027 7.193619 7.261548 7.731878 1.105465 5.159301 4.497755 5.904437 6.061814 7.837116 7.947072 8.699338 2.563560 0.000000 2.373167 2.079855 4.064620 4.834998 5.056018 5.820427 2.539712 6.170978 6.815734 6.971917 1.101895 4.589523 4.495026 4.653488 6.053832 6.629796 7.670739 7.915113 3.003092 1.797428 0.000000 3.596066 2.135234 4.458853 4.910978 5.297451 5.514479 3.211289 6.178145 6.369747 6.670773 1.106070 5.302792 4.658261 5.233089 5.639182 6.740735 7.051108 7.528654 2.554874 1.800751 1.795451 0.000000 2.2857569 0.5919323 0.5542964 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= 130 130 130 130 130 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 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 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 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 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 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= 3916 NPrTT= 19965 LenC2= 3718 LenP2D= 13071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.05D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -478.662798371935 -478.617671009330 0.045127362605 -478.814969597044 -0.197298587713 -478.817235423028 -0.002265825984 -478.881721504022 -0.064486080993 -478.904561514708 -0.022840010686 -478.905106173734 -0.000544659027 -478.905147664643 -0.000041490909 -478.905151729485 -0.000004064842 -478.905106138785 0.000045590700 -478.905105881003 0.000000257782 -478.905106364817 -0.000000483814 -478.905106441699 -0.000000076881 -478.905106446325 -0.000000004626 -478.905106446471 -0.000000000146 -478.905106446490 -0.000000000019 -478.905106446490 0.000000000000 -478.905106446 17 4.771354878238e+02 -2.254384294601e+03 7.290635645020e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.29344744e-01 1.20445338e+00 -8.07108852e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006354897 -0.035502931 0.034429344 -0.004181610 -0.008668378 -0.003903488 0.003981552 -0.002327369 -0.015887793 0.008751722 -0.003544007 -0.004669861 -0.002901520 -0.010695989 0.000722821 -0.000297440 0.009720416 0.001275824 -0.001897750 0.039156634 -0.032474924 -0.005961967 -0.008819628 0.002437631 -0.003175731 0.010755361 0.002577572 -0.012298080 0.001591539 0.005483261 0.002167565 0.005298178 0.002287706 -0.000221653 -0.006345328 -0.001044036 0.002709459 0.005714873 -0.002397970 0.004125107 -0.004445992 -0.001594503 0.004898064 0.004717327 -0.002167996 -0.003835415 -0.005294676 0.001266410 -0.002511863 0.006269282 0.001334774 -0.006255038 0.000894191 0.002600819 -0.003283394 0.000571778 -0.003119230 0.008670007 0.002046745 -0.000420755 -0.000019459 -0.004810961 0.002022551 0.005182547 0.003718937 0.011241842 0.039156634 0.010205322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -478.914224907742 -478.915097032213 -0.000872124471 -478.915097407691 -0.000000375478 -478.915098719408 -0.000001311717 -478.915100134518 -0.000001415110 -478.915075312625 0.000024821893 -478.915075422055 -0.000000109430 -478.915075375636 0.000000046419 -478.915075463223 -0.000000087588 -478.915075465459 -0.000000002236 -478.915075465577 -0.000000000118 -478.915075465595 -0.000000000018 -478.915075465594 0.000000000001 -478.915075466 13 4.764613909707e+02 -2.243905870391e+03 7.242166324381e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 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 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 -18.728560 -14.029687 -9.999522 -9.926907 -9.919984 -9.912870 -9.907180 -9.906878 -9.905084 -9.904659 -9.899762 -0.941550 -0.841469 -0.777824 -0.712371 -0.672786 -0.657470 -0.618099 -0.545794 -0.537211 -0.526316 -0.466477 -0.450882 -0.425937 -0.411766 -0.398849 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6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13252 0.85921 0.97171 0.85846 1.18971 1.04989 1.13912 0.42596 0.24585 0.40746 1.15918 0.83121 0.82700 0.68954 1.04491 0.97297 1.08813 0.25580 0.15440 0.33900 1.17422 0.81413 0.72196 0.72191 0.86475 0.94322 0.89119 0.09621 0.27247 0.16844 1.17443 0.81402 0.75778 0.38290 0.85290 0.90513 0.81289 -0.04448 -0.20007 0.06914 1.17439 0.81405 0.75278 0.56091 0.88422 0.92065 0.80773 0.10914 0.19408 0.15369 1.17440 0.81407 0.75189 0.54811 0.88108 0.90365 0.82462 0.13317 0.17107 0.23290 1.17459 0.81411 0.79096 0.25090 0.82781 0.84320 0.79257 0.10981 0.02048 0.12001 1.17442 0.81415 0.75650 0.51955 0.87631 0.91096 0.81437 0.05243 0.09476 0.20490 1.17442 0.81416 0.75618 0.51606 0.87828 0.91501 0.80911 0.09157 0.11783 0.14616 1.17442 0.81418 0.75532 0.53072 0.89240 0.89342 0.81661 0.17062 0.00162 0.19552 1.17423 0.81445 0.73197 0.69518 0.84106 0.98274 0.86835 0.12556 0.22753 0.14553 0.50595 0.23728 0.51294 0.27986 0.51173 0.21887 0.51697 0.25797 0.51592 0.25745 0.51628 0.25893 0.51594 0.25579 0.49731 0.19536 0.51128 0.26384 0.50266 0.22111 0.51094 0.26083 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 N C C C C C C C C C H H H H H H H H H H H -0.279891 -0.362127 -0.668492 0.475354 -0.371652 -0.434960 0.255549 -0.218346 -0.218789 -0.244829 -0.606600 0.256771 0.207206 0.269391 0.225065 0.226625 0.224799 0.228264 0.307329 0.224878 0.276225 0.228228 0.00000 8.78801129e-02 1.50260271e+00 2.50384711e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2234 3.8192 0.0636 3.8263 -59.3396 -64.8872 -64.0325 8.6693 -1.1614 -2.8579 3.4135 -2.1341 -1.2794 8.6693 -1.1614 -2.8579 -9.8815 12.0925 16.1343 -21.2881 25.9653 31.4162 -0.9261 -3.2817 5.6952 1.6538 -1953.8109 -437.8232 -313.4361 101.7187 15.7640 94.5276 -5.6693 25.2902 16.4469 -421.3216 -396.8671 -121.7915 -5.0605 7.7745 30.2297 0 -478.9150755 5.9E-9 4.812E-5 2.5378453,-1.5866702,-0.9511751,6.4453785,-0.863453,-2.1247489 C01 [X(C9H11N1O1)] 0.0878801 1.5026027 0.0250385 @ -0.000012121 0.000093392 -0.000041271 -0.000055729 -0.000037938 -0.000082292 0.000104184 -0.000063497 -0.000033583 -0.000116535 0.000133226 0.000026775 -0.000050330 -0.000080336 0.000055298 0.000142202 -0.000065795 -0.000053982 -0.000015637 -0.000040459 0.000058370 0.000076475 -0.000047048 -0.000010376 -0.000089178 -0.000021928 0.000065911 -0.000007764 0.000072134 -0.000046395 0.000038444 0.000000489 0.000043375 -0.000007396 0.000026546 -0.000016395 -0.000027966 0.000007981 -0.000004528 0.000009883 0.000021568 -0.000014341 -0.000022097 0.000003637 0.000017650 -0.000016610 0.000005592 -0.000003951 0.000005677 -0.000004617 0.000005591 0.000005042 -0.000013626 0.000010722 0.000025871 -0.000000724 0.000024329 -0.000001014 -0.000009051 0.000006542 0.000008250 0.000022854 -0.000010897 0.000006350 -0.000002399 0.000003448 138.1024 AuxInfo=1/0/N:11,10,8,9,5,6,3,4,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22O1NCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s1s2s3;s5;s6;s8s9;s2;s3;s3;s5;s6;s8;s9;s10;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000081274 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,10,8,9,5,6,3,4,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22O1NCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s1s2s3;s5;s6;s8s9;s2;s3;s3;s5;s6;s8;s9;s10;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19398.inp" -scrdir="/scratch/" chk=000081274-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 000081274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000251 0.000068 0.101393 0.036531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.307572e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 564.3127527896 132 308 132 40 40 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 0 138.1024 AuxInfo=1/0/N:11,10,8,9,5,6,3,4,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22O1NCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s1s2s3;s5;s6;s8s9;s2;s3;s3;s5;s6;s8;s9;s10;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331487 0.000000 2.462245 2.469197 0.000000 3.269746 3.324067 1.528953 0.000000 3.312715 4.053990 2.558401 1.419607 0.000000 4.580294 4.071238 2.562259 1.417491 2.443081 0.000000 1.269224 1.385626 1.539874 2.542932 3.094939 3.666169 0.000000 4.628831 5.215149 3.858272 2.457334 1.411960 2.819266 4.420782 0.000000 5.610447 5.233256 3.865273 2.461509 2.826093 1.414508 4.842426 2.443761 0.000000 5.634361 5.722682 4.375522 2.846574 2.453255 2.449565 5.152405 1.415335 1.413197 0.000000 2.864581 1.467410 3.860844 4.621653 5.099226 5.388929 2.500409 6.176806 6.422561 6.771886 0.000000 2.599621 3.293881 1.104717 2.172285 2.869886 3.274206 2.129013 4.200482 4.490112 4.865223 4.578143 0.000000 3.313861 2.600035 1.105825 2.171809 3.465983 2.638523 2.193455 4.628795 4.050842 4.867444 4.055865 1.784734 0.000000 2.696736 4.049776 2.749601 2.175450 1.096230 3.434172 2.905743 2.182603 3.922276 3.448408 4.926883 2.810760 3.817012 0.000000 5.016844 4.100489 2.766098 2.180103 3.439261 1.097724 3.926978 3.916955 2.177540 3.441459 5.467848 3.512892 2.377838 4.341978 0.000000 5.083957 5.965046 4.731409 3.447231 2.174178 3.915249 5.115683 1.095991 3.437903 2.180083 6.777963 4.959449 5.596038 2.509980 5.012941 0.000000 6.611175 5.992267 4.739437 3.451134 3.922127 2.178357 5.753386 3.439366 1.096051 2.179909 7.172326 5.389327 4.729649 5.018304 2.502857 4.346969 0.000000 6.646105 6.740259 5.471310 3.942364 3.446253 3.443772 6.212895 2.183338 2.180899 1.095792 7.721485 5.939797 5.942969 4.354582 4.347210 2.514520 2.514242 0.000000 3.226931 1.020724 2.574311 3.312153 4.303752 3.710722 2.077218 5.359715 4.901050 5.616958 2.154859 3.533823 2.315325 4.538778 3.509066 6.229150 5.515516 6.618411 0.000000 3.642381 2.133921 4.508155 5.453992 6.070651 6.145823 3.245027 7.193619 7.261548 7.731879 1.105465 5.159301 4.497756 5.904437 6.061815 7.837117 7.947072 8.699338 2.563560 0.000000 2.373166 2.079856 4.064620 4.834998 5.056018 5.820426 2.539712 6.170977 6.815734 6.971918 1.101895 4.589523 4.495026 4.653488 6.053833 6.629796 7.670738 7.915113 3.003092 1.797429 0.000000 3.596066 2.135234 4.458853 4.910978 5.297451 5.514479 3.211288 6.178144 6.369747 6.670773 1.106070 5.302791 4.658261 5.233088 5.639182 6.740735 7.051108 7.528653 2.554874 1.800750 1.795451 0.000000 C9H11NO 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 0 138.1024 AuxInfo=1/0/N:11,10,8,9,5,6,3,4,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22O1NCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s1s2s3;s5;s6;s8s9;s2;s3;s3;s5;s6;s8;s9;s10;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.2857567 0.5919323 0.5542964 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19965 LenC2= 3718 LenP2D= 13071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.05D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -478.688539128985 -478.607159273847 0.081379855138 -478.824898439932 -0.217739166085 -478.834675642041 -0.009777202109 -478.905630665784 -0.070955023743 -478.914439231806 -0.008808566022 -478.914987077514 -0.000547845707 -478.915037387423 -0.000050309909 -478.915040709312 -0.000003321890 -478.915083137982 -0.000042428670 -478.915083091530 0.000000046452 -478.915083261832 -0.000000170302 -478.915083304536 -0.000000042704 -478.915083309422 -0.000000004886 -478.915083309616 -0.000000000194 -478.915083309656 -0.000000000040 -478.915083309661 -0.000000000005 -478.915083310 17 4.764612980134e+02 -2.243905636675e+03 7.242165025622e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 402653184 MDV= 364049484 LenX= 364049484 LenY= 364031619 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= 8778 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713846. 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= 8778 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= 5.33D-15 1.45D-09 XBig12= 2.16D+02 6.04D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.33D-15 1.45D-09 XBig12= 6.48D+01 1.69D+00. 66 vectors produced by pass 2 Test12= 5.33D-15 1.45D-09 XBig12= 1.84D-01 5.51D-02. 66 vectors produced by pass 3 Test12= 5.33D-15 1.45D-09 XBig12= 6.00D-05 9.93D-04. 38 vectors produced by pass 4 Test12= 5.33D-15 1.45D-09 XBig12= 7.23D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 5.33D-15 1.45D-09 XBig12= 6.16D-13 7.40D-08. 2 vectors produced by pass 6 Test12= 5.33D-15 1.45D-09 XBig12= 2.40D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 308 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.419 1.143 106.557 11.601 -3.189 72.749 197.926 9.278 235.812 36.138 -6.690 120.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT626.900S 2017-06-11T13:15:44.000+02:00 -18.72855 -14.02970 -9.99952 -9.92691 -9.91998 -9.91287 -9.90718 -9.90688 -9.90509 -9.90466 -9.89977 -0.94155 -0.84147 -0.77783 -0.71237 -0.67279 -0.65747 -0.61810 -0.54579 -0.53721 -0.52632 -0.46648 -0.45089 -0.42594 -0.41177 -0.39885 -0.39098 -0.37593 -0.37158 -0.35969 -0.35182 -0.33203 -0.32244 -0.31577 -0.29824 -0.29635 -0.22616 -0.22235 -0.21487 -0.19745 -0.03987 -0.03823 -0.01545 0.04819 0.09268 0.09691 0.09841 0.11849 0.12309 0.13221 0.13702 0.14646 0.15327 0.16103 0.16859 0.17685 0.18446 0.18750 0.21076 0.22363 0.22814 0.23966 0.25739 0.27305 0.28193 0.29102 0.29733 0.31250 0.32721 0.33505 0.33927 0.35834 0.36422 0.36900 0.37908 0.39557 0.39841 0.40338 0.40593 0.42756 0.43558 0.45257 0.46202 0.49592 0.50277 0.51012 0.51953 0.55483 0.57637 0.60621 0.61606 0.62876 0.63248 0.65916 0.68772 0.72654 0.75640 0.79884 0.82132 0.84049 0.89191 0.90007 0.91217 0.92987 0.95690 0.98565 0.99274 1.02721 1.03945 1.06821 1.08296 1.10809 1.12225 1.14346 1.17866 1.24882 1.30792 1.31392 1.40939 1.49355 1.67351 22.28449 22.46816 22.54146 22.54604 22.55745 22.63025 22.66428 22.67744 22.77616 31.46285 41.55518 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 N C C C C C C C C C H H H H H H H H H H H -0.279987 -0.362264 -0.668597 0.475373 -0.371600 -0.434926 0.255787 -0.218402 -0.218836 -0.244753 -0.606530 0.256793 0.207209 0.269347 0.225050 0.226651 0.224811 0.228234 0.307340 0.224870 0.276215 0.228217 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.279987 -0.054924 -0.204595 0.475373 -0.102253 -0.209877 0.255787 0.008248 0.005975 -0.016519 0.122771 0.00000 -4.12590599e-02 -1.47202204e+00 -3.12575091e-01 1.25419189e+02 1.14263786e+00 1.06556923e+02 1.16013368e+01 -3.18890993e+00 7.27492269e+01 -9.6538 -5.6066 -1.9651 -0.0008 -0.0006 -0.0003 16.2712 32.8530 82.3539 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 13.9381 32.7880 82.3526 113.8580 170.5201 225.5039 272.0206 306.0155 405.1071 411.8433 464.2878 513.9287 563.3689 608.9582 623.9149 701.3477 716.1620 757.5758 824.0649 851.5837 855.8592 917.4932 935.6671 977.9368 989.2806 997.2213 1027.2701 1058.1588 1084.6440 1121.0395 1134.9991 1148.2543 1171.7996 1188.8069 1203.7206 1261.4254 1280.1359 1331.2726 1382.0075 1417.1865 1440.0677 1453.3601 1462.6380 1482.9957 1487.5990 1516.0623 1592.2804 1610.8924 1625.2930 2978.7821 3002.2536 3058.9946 3066.0357 3108.8776 3111.1751 3124.7505 3135.8947 3146.7399 3162.8403 3560.1800 4.4298 3.7542 3.8146 1.1013 3.5707 4.2935 3.5874 3.4679 2.8251 2.5447 3.2417 4.3960 1.2427 4.5418 4.6038 2.9496 1.9732 2.3130 3.8410 2.5315 1.2849 1.6681 1.8798 1.4017 5.4776 1.3378 2.2308 2.6199 1.7245 1.2948 1.4465 1.5132 1.0538 1.1179 2.5691 1.6956 1.6768 1.2874 8.1177 1.1769 2.1796 1.2715 1.1385 2.1381 1.0458 1.4708 6.2294 6.0057 6.4531 1.0347 1.0600 1.1024 1.1019 1.0983 1.0874 1.0862 1.0916 1.0961 1.1016 1.0777 0.0005 0.0024 0.0152 0.0084 0.0612 0.1286 0.1564 0.1913 0.2732 0.2543 0.4117 0.6841 0.2324 0.9923 1.0559 0.8548 0.5963 0.7821 1.5368 1.0817 0.5545 0.8273 0.9696 0.7898 3.1585 0.7838 1.3870 1.7284 1.1954 0.9587 1.0979 1.1755 0.8525 0.9308 2.1932 1.5896 1.6190 1.3443 9.1349 1.3927 2.6631 1.5824 1.4350 2.7705 1.3635 1.9918 9.3053 9.1822 10.0434 5.4093 5.6294 6.0780 6.1028 6.2543 6.2014 6.2487 6.3249 6.3947 6.4925 8.0479 9.9237 1.1886 2.7907 0.6151 2.6850 3.0891 4.6275 7.5154 0.3967 11.3865 5.2846 35.5752 96.3152 5.3312 6.5937 13.6328 60.6991 30.3742 4.1539 4.5773 1.0770 1.9239 4.0436 0.1775 0.1790 0.2235 8.5989 9.7487 15.6171 0.8704 24.8827 54.7307 0.6510 0.5990 1.0607 32.0971 47.9526 5.9891 0.3574 30.5082 6.8983 81.4845 26.9559 20.5720 15.4399 111.7180 8.3185 31.1709 144.5419 70.1506 26.3111 38.0817 9.1685 1.9709 11.5545 0.2320 19.0425 27.5908 23.2993 15.0279 8 7 6 6 6 6 6 6 6 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