Gaussian 09 GINC-KIMIK2031 CBGUSER 000232522 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.13659999999993 0 1 AuxInfo=1/0/N:11,9,10,14,7,8,15,16,6,12,13,4,5,3,2,1/E:(2,3)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1/rA:25OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s3s4s5;s1s2s3;;s4s14;s5s14;s7;s8;s9;s10;s11;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18395.inp" -scrdir="/scratch/" chk=000232522.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 000232522 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 16 16 14 14 14 12 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 14.0030740 14.0030740 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 14 14 14 15 16 6 13 13 12 13 22 12 15 12 16 7 8 9 17 10 18 11 19 11 20 21 15 16 23 24 25 1.4115 1.4058 1.1953 1.4098 1.4138 1.0345 1.3868 1.3552 1.3761 1.3573 1.3973 1.3973 1.3979 1.0873 1.3979 1.0873 1.4002 1.0899 1.4002 1.0899 1.089 1.4044 1.4033 1.0854 1.0986 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 12 12 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 3 3 4 1 1 2 15 15 16 4 4 14 5 5 14 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 13 22 22 15 16 7 8 8 9 17 17 10 18 18 11 19 19 11 20 20 10 21 21 4 5 5 2 3 3 16 23 23 14 24 24 14 25 25 117.6818 125.3874 116.5414 118.0712 116.3251 116.3947 118.1078 118.1104 123.5603 117.5885 120.6914 121.7199 117.5885 120.6915 121.7198 120.3625 119.6533 119.9838 120.3626 119.6534 119.9837 120.5323 119.7336 119.7336 114.3723 120.4696 125.1582 124.5156 103.3566 132.1278 117.6534 121.1627 121.1839 122.1884 115.9554 121.8563 122.2802 115.6889 122.0309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 13 13 22 22 12 12 22 22 15 15 12 12 16 16 12 12 1 1 8 8 1 1 7 7 6 6 17 17 6 6 18 18 7 7 19 19 8 8 20 20 16 16 23 23 15 15 23 23 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 6 6 13 13 12 12 12 12 13 13 13 13 12 12 15 15 12 12 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 7 8 2 3 4 5 4 5 1 2 1 2 3 5 14 24 3 4 14 25 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 10 21 10 21 9 21 9 21 4 24 4 24 5 25 5 25 92.6234 -92.5893 -0.0016 -179.9899 -179.9931 -0.0001 0.0064 179.9994 179.9975 0.0105 -0.0019 -179.9889 179.9954 0.0027 -0.001 179.9986 -179.9949 -0.0027 0.0011 -179.9985 173.6328 -6.2466 -0.8487 179.2719 -173.6328 6.2474 0.8485 -179.2712 0.3688 -179.8504 -179.7532 0.0277 -0.3684 179.8508 179.7527 -0.0281 0.0659 179.831 -179.7143 0.0509 -0.0661 -179.8312 179.714 -0.0511 -0.0004 -180.0 179.9999 0.0003 0.0004 180.0 -179.9999 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5675 LenP2D= 19011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.44D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01510 0.01536 0.01536 0.01562 0.01614 0.01798 0.01960 0.02029 0.02037 0.02083 0.02085 0.02088 0.02092 0.02100 0.02103 0.02105 0.02112 0.02121 0.02127 0.02131 0.02156 0.06829 0.13732 0.15955 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16035 0.19916 0.21246 0.22001 0.22013 0.22292 0.23163 0.23455 0.24723 0.24978 0.25036 0.25451 0.29772 0.33776 0.33834 0.34790 0.34822 0.34872 0.34996 0.35122 0.35391 0.35677 0.41493 0.41812 0.41826 0.42229 0.43455 0.44036 0.44079 0.45659 0.45899 0.46060 0.46356 0.47433 0.48515 0.51278 0.51627 0.54038 0.89170 RFO step: Lambda=-2.02549047D-07. 1 2 0.00034176 0.00000006 0.00000008 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 2.70698 2.71500 2.33998 2.64492 2.63839 1.93529 2.60237 2.57152 2.57639 2.57870 2.66137 2.66138 2.67032 2.06822 2.67031 2.06822 2.67329 2.06985 2.67330 2.06985 2.06981 2.67453 2.67016 2.06405 2.06976 2.07019 2.05299 2.25729 1.99609 2.02981 2.02133 2.01591 2.07711 2.07725 2.12732 2.07353 2.09082 2.11883 2.07352 2.09085 2.11882 2.09916 2.08720 2.09682 2.09918 2.08720 2.09681 2.09365 2.09477 2.09476 1.96920 2.10057 2.21341 2.18277 1.82584 2.27457 2.03497 2.12404 2.12417 2.13613 2.02400 2.12306 2.14462 2.01612 2.12245 1.60077 -1.59869 0.00033 -3.14135 -3.14133 0.00013 0.00018 -3.14155 -3.14148 0.00002 0.00020 -3.14148 3.14148 0.00004 -0.00001 3.14156 -3.14147 -0.00004 0.00001 -3.14157 3.07871 -0.06201 -0.00328 3.13918 -3.07871 0.06205 0.00327 -3.13915 0.00136 3.14135 -3.14111 -0.00112 -0.00135 -3.14133 3.14109 0.00110 0.00047 3.14045 -3.13951 0.00047 -0.00048 -3.14046 3.13950 -0.00048 -0.00001 -3.14158 3.14158 0.00001 0.00001 3.14159 -3.14158 -0.00001 0.00005 0.00016 -0.00030 0.00003 0.00010 -0.00005 0.00003 0.00001 -0.00005 0.00004 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00005 0.00000 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00003 -0.00010 -0.00015 -0.00005 0.00018 -0.00005 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00003 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00019 -0.00009 0.00009 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00023 -0.00024 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00007 -0.00006 -0.00008 0.00005 0.00007 0.00006 0.00008 0.00002 0.00003 0.00004 0.00005 -0.00002 -0.00003 -0.00004 -0.00005 0.00002 0.00004 0.00002 0.00004 -0.00002 -0.00004 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00042 -0.00025 0.00015 0.00010 -0.00007 0.00008 0.00000 -0.00011 0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00007 -0.00024 -0.00009 0.00033 0.00003 0.00003 -0.00006 -0.00004 0.00011 -0.00006 0.00004 0.00002 -0.00006 0.00005 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00005 -0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00014 0.00018 -0.00003 0.00002 -0.00005 0.00003 -0.00004 0.00006 -0.00002 -0.00002 -0.00005 0.00007 0.00026 0.00041 0.00001 0.00004 -0.00022 0.00016 -0.00020 0.00018 -0.00002 0.00001 -0.00004 -0.00002 0.00026 -0.00015 0.00002 0.00008 -0.00028 0.00016 -0.00004 -0.00009 0.00007 -0.00005 -0.00007 -0.00020 -0.00008 0.00006 0.00007 0.00021 -0.00001 0.00000 0.00012 0.00013 0.00002 0.00000 -0.00012 -0.00014 0.00009 0.00008 0.00008 0.00007 -0.00010 -0.00009 -0.00008 -0.00007 0.00008 0.00001 0.00005 -0.00002 -0.00007 -0.00002 -0.00004 0.00001 0.00009 0.00032 -0.00039 0.00010 0.00028 -0.00012 0.00007 0.00002 -0.00009 0.00007 0.00003 0.00003 0.00003 0.00000 0.00003 0.00000 0.00004 0.00002 0.00004 0.00002 0.00001 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00026 -0.00032 0.00000 0.00032 0.00005 0.00004 -0.00007 -0.00005 0.00013 -0.00007 0.00005 0.00002 -0.00007 0.00005 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00006 -0.00003 -0.00003 0.00002 0.00003 -0.00005 0.00009 -0.00007 -0.00002 -0.00001 -0.00003 0.00005 -0.00003 0.00006 -0.00003 0.00001 -0.00006 0.00005 0.00025 0.00041 -0.00001 0.00006 -0.00022 0.00016 -0.00020 0.00018 -0.00004 0.00003 -0.00007 0.00001 0.00026 -0.00014 0.00002 0.00008 -0.00027 0.00016 -0.00004 -0.00008 0.00003 -0.00012 -0.00014 -0.00028 -0.00003 0.00013 0.00013 0.00029 0.00001 0.00003 0.00016 0.00018 0.00000 -0.00003 -0.00016 -0.00019 0.00012 0.00013 0.00010 0.00010 -0.00012 -0.00013 -0.00010 -0.00011 0.00008 0.00001 0.00005 -0.00002 -0.00006 -0.00002 -0.00004 0.00001 2.70707 2.71532 2.33959 2.64502 2.63867 1.93517 2.60244 2.57154 2.57630 2.57877 2.66140 2.66141 2.67034 2.06822 2.67034 2.06822 2.67333 2.06987 2.67334 2.06987 2.06982 2.67456 2.67016 2.06407 2.06976 2.07018 2.05326 2.25696 1.99609 2.03013 2.02138 2.01594 2.07704 2.07720 2.12744 2.07346 2.09087 2.11886 2.07344 2.09090 2.11884 2.09914 2.08724 2.09680 2.09916 2.08724 2.09679 2.09371 2.09474 2.09473 1.96922 2.10060 2.21336 2.18286 1.82577 2.27455 2.03496 2.12401 2.12422 2.13610 2.02406 2.12303 2.14463 2.01606 2.12250 1.60102 -1.59828 0.00032 -3.14129 -3.14154 0.00028 -0.00002 -3.14137 -3.14152 0.00005 0.00014 -3.14148 -3.14144 -0.00011 0.00000 -3.14154 3.14144 0.00012 -0.00004 3.14153 3.07874 -0.06214 -0.00342 3.13889 -3.07874 0.06218 0.00341 -3.13886 0.00137 3.14139 -3.14095 -0.00094 -0.00135 -3.14136 3.14093 0.00092 0.00059 3.14058 -3.13942 0.00058 -0.00060 -3.14059 3.13940 -0.00059 0.00007 -3.14157 -3.14155 0.00000 -0.00005 3.14157 3.14157 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000303 0.000036 0.001298 0.000342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.495301e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 14 14 14 15 16 6 13 13 12 13 22 12 15 12 16 7 8 9 17 10 18 11 19 11 20 21 15 16 23 24 25 1.4325 1.4367 1.2383 1.3996 1.3962 1.0241 1.3771 1.3608 1.3634 1.3646 1.4083 1.4083 1.4131 1.0945 1.4131 1.0945 1.4146 1.0953 1.4146 1.0953 1.0953 1.4153 1.413 1.0922 1.0953 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 12 12 13 12 12 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 3 3 4 1 1 2 15 15 16 4 4 14 5 5 14 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 13 22 22 15 16 7 8 8 9 17 17 10 18 18 11 19 19 11 20 20 10 21 21 4 5 5 2 3 3 16 23 23 14 24 24 14 25 25 117.6279 129.333 114.3674 116.2996 115.8138 115.5029 119.0096 119.0176 121.8863 118.8047 119.7951 121.4002 118.8039 119.7967 121.3994 120.2732 119.5879 120.1388 120.274 119.5876 120.1383 119.9576 120.0214 120.021 112.827 120.3537 126.8192 125.0637 104.613 130.3234 116.5954 121.6988 121.7058 122.391 115.9668 121.6422 122.8777 115.515 121.6073 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 D48 D49 D50 D51 13 13 6 6 13 13 22 22 12 12 22 22 15 15 12 12 16 16 12 12 1 1 8 8 1 1 7 7 6 6 17 17 6 6 18 18 7 7 19 19 8 8 20 20 16 16 23 23 15 15 23 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 6 6 13 13 12 12 12 12 13 13 13 13 12 12 15 15 12 12 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 7 8 2 3 4 5 4 5 1 2 1 2 3 5 14 24 3 4 14 25 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 10 21 10 21 9 21 9 21 4 24 4 24 5 25 5 91.7174 -91.5982 0.0188 -179.9863 -179.9849 0.0073 0.0103 -179.9975 -179.9933 0.0013 0.0117 -179.9938 -180.0063 0.0021 -0.0006 -180.0018 180.007 -0.002 0.0004 180.0015 176.3971 -3.5532 -0.1881 179.8616 -176.3973 3.555 0.1876 -179.8601 0.0782 179.9864 -179.9724 -0.0642 -0.0772 -179.9851 179.9713 0.0633 0.0268 179.9346 -179.8809 0.0269 -0.0274 -179.9352 179.8801 -0.0277 -0.0007 -179.9995 -180.0005 0.0007 0.0009 179.9997 180.0007 -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 0 0 0 206.13659999999993 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-308.1945 -47.4828 0.0531 37.7345 -0.0446 0.0713 0.0859 -1142.9826 -1087.9031 -141.4319 0.0978 -0.0501 -10.7738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:11,9,10,14,7,8,15,16,6,12,13,4,5,3,2,1/E:(2,3)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1/rA:25OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s3s4s5;s1s2s3;;s4s14;s5s14;s7;s8;s9;s10;s11;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375187 0.000000 2.241784 2.391665 0.000000 4.479182 4.412188 2.313205 0.000000 4.335046 2.971024 2.397148 2.450626 0.000000 1.432471 2.823950 3.589364 5.876130 5.415637 0.000000 2.447876 3.496414 4.434166 6.668508 6.127694 1.408338 0.000000 2.447978 3.494515 4.433926 6.668607 6.126432 1.408340 2.462167 0.000000 3.734811 4.563683 5.786712 8.051653 7.372513 2.428565 1.413070 2.833447 0.000000 3.734871 4.562224 5.786522 8.051729 7.371461 2.428555 2.833430 1.413069 2.449716 0.000000 4.235897 5.013887 6.357526 8.662371 7.922993 2.804828 2.452238 2.452249 1.414646 1.414647 0.000000 3.621453 3.087690 1.399631 1.377113 1.363368 4.914022 5.701111 5.700579 7.041780 7.041345 7.625617 0.000000 1.436716 1.238264 1.396175 3.669373 2.975093 2.454564 3.311955 3.311080 4.582959 4.582321 5.102528 2.526942 0.000000 6.337244 5.382428 4.116447 2.432742 2.439675 7.594218 8.320255 8.319593 9.639837 9.639261 10.237279 2.718986 5.155066 0.000000 5.776762 5.374197 3.555101 1.360792 2.789923 7.144464 7.910056 7.909971 9.284806 9.284728 9.902344 2.319531 4.828086 1.415298 0.000000 5.668243 4.292964 3.607857 2.779199 1.364589 6.778761 7.469401 7.468208 8.714859 8.713834 9.276129 2.307146 4.333268 1.412987 2.406277 0.000000 2.665001 3.616419 4.291987 6.372479 5.925863 2.170956 1.094454 3.445659 2.192289 3.927701 3.452356 5.473251 3.353732 8.001876 7.575954 7.212243 0.000000 2.665193 3.613191 4.291574 6.372687 5.923577 2.170974 3.445669 1.094453 3.927717 2.192279 3.452358 5.472295 3.352228 8.000680 7.575819 7.210079 4.335519 0.000000 4.617463 5.333425 6.566529 8.773923 8.070604 3.422126 2.173688 3.928762 1.095316 3.443219 2.181037 7.776630 5.401404 10.313317 9.981146 9.381934 2.524182 5.023010 0.000000 4.617555 5.331209 6.566238 8.774054 8.068900 3.422118 3.928745 2.173685 3.443216 1.095317 2.181033 7.775934 5.400446 10.312365 9.981024 9.380245 5.022993 2.524164 4.349904 0.000000 5.331052 6.009298 7.445915 9.753266 8.950051 3.900124 3.443694 3.443699 2.179760 2.179757 1.095296 8.700493 6.174216 11.290505 10.985704 10.294297 4.359409 4.359400 2.512603 2.512589 0.000000 2.262207 3.239837 1.024112 2.380305 3.279507 3.694553 4.546980 4.547505 5.916798 5.917195 6.496040 2.047085 2.065220 4.595831 3.737617 4.354219 4.385095 4.386084 6.696195 6.696825 7.590715 0.000000 7.428709 6.396941 5.208539 3.421726 3.427470 8.677112 9.387692 9.386994 10.699505 10.698888 11.299640 3.811225 6.232091 1.092247 2.195591 2.193571 9.048215 9.046954 11.355119 11.354091 12.345404 5.665312 0.000000 6.551982 6.387607 4.399674 2.087235 3.884390 7.958360 8.724906 8.725155 10.117939 10.118149 10.748550 3.301763 5.741381 2.197528 1.095272 3.420445 8.360802 8.361287 10.807168 10.807524 11.839974 4.378148 2.563818 0.000000 6.377635 4.673807 4.476824 3.873854 2.085683 7.355189 7.989407 7.987812 9.152277 9.150882 9.682301 3.286034 4.974053 2.195259 3.420797 1.095497 7.755388 7.752500 9.785148 9.782832 10.653520 5.311881 2.561173 4.363912 0.000000 2.1613911 0.1999502 0.1959918 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5644 LenP2D= 18902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.99D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 170 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -738.038876744147 -737.916776439156 0.122100304991 -738.237206180013 -0.320429740857 -738.290946001911 -0.053739821898 -738.320871298679 -0.029925296768 -738.326499761558 -0.005628462879 -738.326961310920 -0.000461549361 -738.326986583244 -0.000025272325 -738.326999036720 -0.000012453475 -738.326924744471 0.000074292249 -738.326924661874 0.000000082596 -738.326924999188 -0.000000337313 -738.326925060125 -0.000000060937 -738.326925074658 -0.000000014533 -738.326925076549 -0.000000001891 -738.326925076595 -0.000000000046 -738.326925076616 -0.000000000020 -738.326925077 17 7.353540982872e+02 -3.664154572703e+03 1.219830661932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.20841646e-01 -4.20372042e-01 2.65015155e-04 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.001159630 -0.015447278 0.000020594 -0.002470909 0.067538313 -0.000061328 0.011682386 0.010000714 0.000001409 -0.015114297 -0.000600291 0.000007030 -0.012547949 -0.008009225 0.000015093 0.004504813 -0.005347887 0.000007332 0.000735994 -0.000033852 -0.000583646 0.000735904 -0.000030510 0.000586204 -0.005493279 0.002664875 -0.009842104 -0.005493590 0.002691126 0.009833827 -0.010566293 0.002677510 -0.000004036 0.008824722 -0.001269838 -0.000016672 0.017146038 -0.065783239 0.000044804 0.009278785 0.003360747 -0.000004799 0.000573248 -0.006184120 0.000007582 -0.002733159 0.003437790 -0.000000548 0.002815195 -0.001440511 -0.003130425 0.002814183 -0.001432096 0.003134787 -0.002020967 0.000561726 -0.003167356 -0.002020878 0.000570227 0.003165550 -0.004275608 0.000898023 -0.000001032 0.001358536 0.010450864 -0.000009510 0.004959372 0.001415654 -0.000002196 -0.001292440 0.001694403 -0.000002104 -0.000240176 -0.002383126 0.000001543 0.067538313 0.012123692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -738.334032977344 -738.334123384228 -0.000090406884 -738.334121728926 0.000001655302 -738.334100685784 0.000021043142 -738.334100673680 0.000000012104 -738.334100881547 -0.000000207868 -738.334100980693 -0.000000099146 -738.334100988961 -0.000000008268 -738.334100989517 -0.000000000556 -738.334100989597 -0.000000000080 -738.334100989599 -0.000000000002 -738.334100990 11 7.349211563465e+02 -3.648181903345e+03 1.212102711641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811045 -18.762539 -14.058351 -14.024887 -14.019632 -10.062563 -10.025820 -9.971022 -9.969130 -9.966841 -9.934581 -9.915460 -9.915448 -9.915003 -9.915001 -9.912669 -1.020656 -0.948799 -0.941294 -0.869603 -0.836502 -0.782586 -0.735190 -0.686453 -0.685467 -0.639174 -0.619560 -0.574844 -0.559521 -0.540868 -0.519789 -0.496709 -0.468363 -0.456363 -0.451379 -0.434617 -0.416109 -0.411760 -0.398566 -0.391035 -0.386726 -0.382483 -0.381727 -0.364350 -0.328638 -0.320208 -0.316741 -0.305611 -0.298906 -0.275368 -0.263679 -0.242179 -0.234098 -0.231922 -0.224399 -0.209356 -0.090186 -0.076475 -0.045116 -0.043840 -0.009493 0.057028 0.062475 0.073048 0.085771 0.104380 0.109076 0.113879 0.119575 0.127354 0.135862 0.141491 0.145017 0.147509 0.165197 0.178641 0.204761 0.211651 0.215603 0.221756 0.230117 0.233046 0.241582 0.254142 0.254698 0.269837 0.276711 0.277839 0.285404 0.298358 0.315072 0.317378 0.321696 0.328863 0.349060 0.349819 0.351164 0.364888 0.368051 0.368292 0.374787 0.386149 0.396518 0.400819 0.401300 0.406188 0.421463 0.432057 0.436022 0.436423 0.446483 0.477597 0.480188 0.516636 0.519436 0.525304 0.538426 0.564695 0.585904 0.588291 0.588630 0.608946 0.614237 0.618373 0.643822 0.652259 0.662777 0.665029 0.696435 0.696884 0.734770 0.751585 0.767514 0.782293 0.819193 0.833133 0.858558 0.876748 0.879810 0.894402 0.907407 0.911333 0.932038 0.958436 0.999047 1.009769 1.038235 1.075806 1.101259 1.114140 1.161049 1.172269 1.220131 1.232698 1.289883 1.310694 1.368594 1.415727 1.467252 1.473290 1.669644 1.739710 22.275032 22.326517 22.383079 22.410227 22.498933 22.509032 22.550142 22.622642 22.639578 22.651987 22.760144 31.439869 31.495602 31.510518 41.524950 41.540741 29.115613 29.116685 22.043862 22.045833 22.045431 15.959595 15.957581 15.957096 15.955933 15.955832 15.954996 15.954434 15.957309 15.955033 15.955166 15.956333 2.424997 2.489761 2.184705 2.013867 2.106510 1.554053 1.768109 1.773753 1.615701 1.801220 1.671131 1.822896 1.469111 1.645007 1.467093 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13233 0.85937 0.94231 0.90851 0.97632 1.15694 1.30175 0.20095 0.39275 0.49612 1.13256 0.85910 0.98351 0.84371 1.29010 1.04151 1.04153 0.39708 0.20755 0.37322 1.15910 0.83118 0.82794 0.71001 0.95982 1.00722 1.17359 0.08584 0.16744 0.46084 1.15976 0.83033 0.88965 0.73545 0.94574 1.12265 0.85766 -0.03649 0.27271 0.29827 1.15977 0.83028 0.89502 0.73359 1.05311 1.02375 0.84731 0.10071 0.06840 0.28104 1.17446 0.81402 0.77480 0.31468 0.74120 0.82315 0.96149 -0.04584 0.16949 -0.14434 1.17438 0.81410 0.75491 0.53570 0.91227 0.77996 0.92635 0.07692 0.23015 0.14557 1.17438 0.81410 0.75492 0.53569 0.91228 0.77990 0.92640 0.07689 0.22997 0.14568 1.17443 0.81417 0.75745 0.51661 0.90087 0.76450 0.93605 0.02300 0.22594 0.08364 1.17443 0.81417 0.75745 0.51664 0.90086 0.76452 0.93603 0.02295 0.22614 0.08350 1.17442 0.81419 0.75596 0.53002 0.92667 0.76990 0.90645 0.15311 0.23629 -0.02831 1.17439 0.81439 0.78457 0.24498 0.85414 0.88898 0.79990 -0.00977 0.19419 0.19441 1.17453 0.81435 0.79998 0.14866 0.82589 0.85088 0.78498 0.13965 0.07524 0.15256 1.17436 0.81425 0.75743 0.47358 0.94373 0.90721 0.77715 0.13969 -0.07834 0.25485 1.17447 0.81417 0.77528 0.48068 0.88775 0.95618 0.72457 0.09652 0.15127 0.20807 1.17447 0.81416 0.77752 0.47693 0.87020 0.97608 0.72076 0.08297 0.15572 0.20760 0.51171 0.24067 0.51171 0.24067 0.51530 0.25448 0.51530 0.25448 0.51540 0.25359 0.48013 0.15370 0.51033 0.24928 0.51496 0.23267 0.51424 0.23067 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N C C C C C C C C C C C H H H H H H H H H -0.367353 -0.169861 -0.382978 -0.075740 0.007024 0.416899 -0.350319 -0.350198 -0.196649 -0.196684 -0.238690 0.059820 0.233276 -0.163912 -0.268947 -0.256403 0.247626 0.247625 0.230227 0.230226 0.231006 0.366166 0.240385 0.252367 0.255088 0.00000 6.95530670e-01 -4.87097279e-01 -2.18788291e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7679 -1.2381 -0.0001 2.1583 -56.1210 -98.5143 -85.9144 1.0497 0.0008 0.0188 24.0622 -18.3311 -5.7311 1.0497 0.0008 0.0188 80.5202 -14.8178 -0.0251 23.3433 34.3285 -0.0633 -30.1897 -5.1893 -0.0115 -0.0742 -5165.4990 -444.1291 -310.6973 -73.2842 0.1035 19.2863 -0.1825 0.0236 -0.0381 -1160.2176 -1107.5621 -142.7933 0.1828 -0.0497 -15.4239 0 -738.334101 7.452E-9 7.074E-5 17.8896562,-13.6286884,-4.2609678,0.7804142,0.0006258,0.0139984 C01 [X(C11H9N3O2)] 0.6955307 -0.4870973 -0.0000219 @ -0.000076820 -0.000087348 -0.000010910 0.000057429 -0.000297464 -0.000004712 0.000029374 -0.000148815 0.000001870 0.000006192 -0.000011927 0.000004339 -0.000047720 -0.000059986 0.000005016 -0.000070673 -0.000012039 0.000003045 0.000020380 -0.000013636 -0.000018841 0.000019982 -0.000009699 0.000018191 -0.000002497 0.000005543 -0.000018010 -0.000001583 0.000005432 0.000018137 -0.000005851 0.000005800 -0.000000343 0.000005006 0.000094514 -0.000020201 -0.000001650 0.000464634 0.000017750 0.000010685 0.000024387 -0.000001511 0.000005246 -0.000036565 0.000004773 0.000036827 0.000013855 0.000003553 0.000004517 0.000005696 -0.000006460 0.000003969 0.000006059 0.000006698 -0.000007440 0.000002757 -0.000007137 -0.000007488 0.000002783 0.000006940 -0.000009096 -0.000002147 -0.000000095 0.000025251 0.000049473 0.000000357 0.000010248 -0.000003597 -0.000000713 0.000002742 0.000005469 -0.000000991 -0.000007031 -0.000003180 -0.000000747 206.13659999999993 AuxInfo=1/0/N:11,9,10,14,7,8,15,16,6,12,13,4,5,3,2,1/E:(2,3)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1/rA:25OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s3s4s5;s1s2s3;;s4s14;s5s14;s7;s8;s9;s10;s11;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000232522 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:11,9,10,14,7,8,15,16,6,12,13,4,5,3,2,1/E:(2,3)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1/rA:25OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s3s4s5;s1s2s3;;s4s14;s5s14;s7;s8;s9;s10;s11;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18847.inp" -scrdir="/scratch/" chk=000232522-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 000232522 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 16 16 14 14 14 12 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 14.0030740 14.0030740 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000462 0.000071 0.004465 0.001547 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.732066e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 962.8239261384 178 420 178 56 56 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:11,9,10,14,7,8,15,16,6,12,13,4,5,3,2,1/E:(2,3)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1/rA:25OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s3s4s5;s1s2s3;;s4s14;s5s14;s7;s8;s9;s10;s11;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375187 0.000000 2.241784 2.391666 0.000000 4.479182 4.412188 2.313205 0.000000 4.335046 2.971024 2.397148 2.450625 0.000000 1.432471 2.823950 3.589363 5.876130 5.415636 0.000000 2.447877 3.496414 4.434166 6.668509 6.127695 1.408339 0.000000 2.447978 3.494516 4.433926 6.668607 6.126433 1.408340 2.462167 0.000000 3.734812 4.563683 5.786712 8.051653 7.372513 2.428566 1.413070 2.833448 0.000000 3.734871 4.562224 5.786522 8.051729 7.371460 2.428555 2.833430 1.413069 2.449716 0.000000 4.235897 5.013887 6.357527 8.662371 7.922994 2.804829 2.452238 2.452249 1.414646 1.414647 0.000000 3.621453 3.087691 1.399632 1.377112 1.363367 4.914022 5.701112 5.700580 7.041781 7.041345 7.625618 0.000000 1.436717 1.238264 1.396176 3.669373 2.975093 2.454564 3.311956 3.311081 4.582959 4.582320 5.102529 2.526942 0.000000 6.337244 5.382428 4.116448 2.432743 2.439675 7.594218 8.320256 8.319593 9.639837 9.639261 10.237280 2.718986 5.155065 0.000000 5.776763 5.374197 3.555101 1.360792 2.789923 7.144464 7.910057 7.909971 9.284806 9.284728 9.902345 2.319531 4.828086 1.415298 0.000000 5.668243 4.292964 3.607857 2.779198 1.364589 6.778760 7.469402 7.468209 8.714860 8.713833 9.276130 2.307146 4.333267 1.412987 2.406277 0.000000 2.665001 3.616418 4.291986 6.372479 5.925862 2.170956 1.094454 3.445659 2.192289 3.927701 3.452357 5.473251 3.353733 8.001876 7.575954 7.212243 0.000000 2.665193 3.613191 4.291575 6.372687 5.923577 2.170974 3.445669 1.094453 3.927718 2.192279 3.452358 5.472296 3.352228 8.000680 7.575820 7.210079 4.335519 0.000000 4.617464 5.333425 6.566529 8.773923 8.070604 3.422126 2.173688 3.928762 1.095316 3.443219 2.181037 7.776630 5.401404 10.313318 9.981147 9.381934 2.524182 5.023009 0.000000 4.617554 5.331208 6.566238 8.774053 8.068899 3.422118 3.928745 2.173684 3.443216 1.095317 2.181033 7.775934 5.400446 10.312365 9.981024 9.380244 5.022993 2.524163 4.349904 0.000000 5.331053 6.009298 7.445915 9.753267 8.950051 3.900125 3.443694 3.443699 2.179760 2.179757 1.095296 8.700493 6.174216 11.290506 10.985704 10.294297 4.359409 4.359400 2.512603 2.512589 0.000000 2.262207 3.239837 1.024112 2.380305 3.279507 3.694553 4.546981 4.547506 5.916798 5.917194 6.496040 2.047085 2.065220 4.595832 3.737617 4.354219 4.385094 4.386084 6.696195 6.696825 7.590715 0.000000 7.428709 6.396942 5.208539 3.421726 3.427470 8.677111 9.387693 9.386994 10.699505 10.698888 11.299640 3.811225 6.232091 1.092247 2.195591 2.193571 9.048215 9.046955 11.355119 11.354090 12.345405 5.665312 0.000000 6.551982 6.387607 4.399674 2.087236 3.884390 7.958359 8.724906 8.725156 10.117939 10.118148 10.748550 3.301762 5.741381 2.197528 1.095271 3.420444 8.360802 8.361287 10.807168 10.807524 11.839974 4.378148 2.563818 0.000000 6.377635 4.673807 4.476824 3.873854 2.085683 7.355189 7.989408 7.987812 9.152277 9.150881 9.682300 3.286034 4.974052 2.195260 3.420798 1.095498 7.755387 7.752500 9.785148 9.782831 10.653520 5.311881 2.561173 4.363912 0.000000 C11H9N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:11,9,10,14,7,8,15,16,6,12,13,4,5,3,2,1/E:(2,3)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1/rA:25OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s3s4s5;s1s2s3;;s4s14;s5s14;s7;s8;s9;s10;s11;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.1613912 0.1999502 0.1959918 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= 6555 NPrTT= 34293 LenC2= 5644 LenP2D= 18902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.99D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 170 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -738.050731651520 -737.867760767963 0.182970883558 -738.224952783922 -0.357192015959 -738.302002272762 -0.077049488840 -738.328444768800 -0.026442496038 -738.333613490944 -0.005168722144 -738.334072303870 -0.000458812926 -738.334101859507 -0.000029555637 -738.334115276996 -0.000013417489 -738.334100680998 0.000014595998 -738.334100213793 0.000000467205 -738.334100986973 -0.000000773180 -738.334101005920 -0.000000018947 -738.334101044326 -0.000000038406 -738.334101047837 -0.000000003511 -738.334101047885 -0.000000000048 -738.334101047902 -0.000000000017 -738.334101047898 0.000000000005 -738.334101048 18 7.349211542706e+02 -3.648181876032e+03 1.212102694575e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781552. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.76D-15 1.28D-09 XBig12= 4.11D+02 1.22D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.76D-15 1.28D-09 XBig12= 1.24D+02 2.40D+00. 75 vectors produced by pass 2 Test12= 8.76D-15 1.28D-09 XBig12= 7.84D-01 1.45D-01. 75 vectors produced by pass 3 Test12= 8.76D-15 1.28D-09 XBig12= 8.65D-04 4.96D-03. 64 vectors produced by pass 4 Test12= 8.76D-15 1.28D-09 XBig12= 3.08D-07 6.11D-05. 15 vectors produced by pass 5 Test12= 8.76D-15 1.28D-09 XBig12= 2.13D-11 4.32D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.28D-09 XBig12= 1.98D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 381 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.449 -9.082 105.186 0.036 0.040 99.887 375.751 -29.090 234.219 0.110 0.009 191.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1058.300S 2017-12-20T03:39:42.000+01:00 -18.81105 -18.76254 -14.05835 -14.02489 -14.01963 -10.06256 -10.02582 -9.97102 -9.96913 -9.96684 -9.93458 -9.91546 -9.91545 -9.91500 -9.91500 -9.91267 -1.02066 -0.94880 -0.94129 -0.86960 -0.83650 -0.78259 -0.73519 -0.68645 -0.68547 -0.63917 -0.61956 -0.57484 -0.55952 -0.54087 -0.51979 -0.49671 -0.46836 -0.45636 -0.45138 -0.43462 -0.41611 -0.41176 -0.39857 -0.39104 -0.38673 -0.38248 -0.38173 -0.36435 -0.32864 -0.32021 -0.31674 -0.30561 -0.29891 -0.27537 -0.26368 -0.24218 -0.23410 -0.23192 -0.22440 -0.20936 -0.09019 -0.07648 -0.04512 -0.04384 -0.00949 0.05703 0.06248 0.07305 0.08577 0.10438 0.10908 0.11388 0.11957 0.12735 0.13586 0.14149 0.14502 0.14751 0.16520 0.17864 0.20476 0.21165 0.21560 0.22176 0.23012 0.23305 0.24158 0.25414 0.25469 0.26984 0.27671 0.27784 0.28541 0.29836 0.31507 0.31738 0.32170 0.32887 0.34906 0.34982 0.35116 0.36489 0.36805 0.36829 0.37479 0.38615 0.39652 0.40082 0.40130 0.40619 0.42146 0.43205 0.43602 0.43642 0.44648 0.47760 0.48018 0.51663 0.51944 0.52530 0.53843 0.56469 0.58590 0.58829 0.58863 0.60895 0.61424 0.61837 0.64382 0.65227 0.66278 0.66503 0.69644 0.69688 0.73477 0.75159 0.76751 0.78229 0.81919 0.83313 0.85856 0.87675 0.87981 0.89440 0.90741 0.91133 0.93204 0.95844 0.99905 1.00977 1.03823 1.07581 1.10126 1.11414 1.16105 1.17227 1.22013 1.23270 1.28988 1.31069 1.36859 1.41573 1.46725 1.47329 1.66964 1.73971 22.27503 22.32652 22.38308 22.41023 22.49893 22.50903 22.55014 22.62264 22.63958 22.65199 22.76014 31.43987 31.49560 31.51052 41.52495 41.54074 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N C C C C C C C C C C C H H H H H H H H H -0.367343 -0.169845 -0.382982 -0.075745 0.007024 0.416879 -0.350310 -0.350186 -0.196651 -0.196683 -0.238691 0.059836 0.233247 -0.163915 -0.268945 -0.256412 0.247625 0.247625 0.230229 0.230225 0.231006 0.366167 0.240387 0.252367 0.255089 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N C C C C C C C C C C C -0.367343 -0.169845 -0.016814 -0.075745 0.007024 0.416879 -0.102685 -0.102561 0.033577 0.033542 -0.007684 0.059836 0.233247 0.076472 -0.016578 -0.001323 0.00000 6.92016313e-01 -4.92118057e-01 1.32233848e-03 2.35449298e+02 -9.08220411e+00 1.05186378e+02 3.63522602e-02 3.99987713e-02 9.98870604e+01 -39.2127 -9.9192 -0.0009 -0.0008 -0.0008 5.4703 10.9037 28.4431 41.7820 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.2091 27.5068 41.6622 54.4801 87.3673 140.8223 206.5328 221.0390 257.0101 346.6005 386.8036 399.7992 408.4197 480.2963 515.9689 527.5214 610.3230 617.1689 652.2890 677.0615 677.8888 692.8335 744.9363 779.9382 786.9910 794.0864 814.0854 833.5261 872.7757 915.2106 924.3993 958.7666 959.9540 967.5987 979.9288 989.4765 992.4490 1018.6763 1054.2827 1073.8281 1085.6343 1105.2379 1163.8997 1171.3932 1186.9700 1220.5955 1265.4665 1303.3055 1343.6210 1383.9376 1390.1136 1430.4877 1440.4357 1469.3590 1504.7780 1531.5408 1551.8182 1602.6734 1605.1566 1719.8226 3132.7787 3142.7279 3142.9048 3145.0721 3156.8728 3166.4324 3175.3680 3188.9113 3534.9087 4.9057 5.7179 7.4318 5.9399 6.2921 6.5075 5.5473 7.0813 5.8727 8.6731 6.2462 4.1011 2.8577 3.6909 2.6492 8.1918 6.5340 8.0200 6.3999 4.7841 6.0971 1.8115 1.4278 2.0099 6.4503 2.1097 1.9981 1.2469 5.8623 1.7996 4.5927 1.3762 8.6543 1.3784 1.4485 5.1451 1.3880 2.0863 2.8240 1.4991 1.6361 2.8660 1.4069 1.0558 2.1281 2.8011 3.3610 1.3256 1.7603 10.0994 1.6186 2.3942 2.2106 2.2749 3.6418 3.8426 5.1526 6.2240 6.8975 10.7475 1.0850 1.0902 1.0891 1.0933 1.0933 1.0969 1.1013 1.0993 1.0759 0.0044 0.0025 0.0076 0.0104 0.0283 0.0760 0.1394 0.2038 0.2286 0.6139 0.5506 0.3862 0.2809 0.5017 0.4155 1.3431 1.4340 1.7998 1.6044 1.2921 1.6508 0.5123 0.4668 0.7204 2.3538 0.7838 0.7802 0.5104 2.6310 0.8881 2.3123 0.7454 4.6988 0.7604 0.8195 2.9680 0.8055 1.2755 1.8494 1.0185 1.1361 2.0627 1.1229 0.8536 1.7665 2.4588 3.1712 1.3267 1.8723 11.3967 1.8429 2.8866 2.7023 2.8938 4.8586 5.3105 7.3106 9.4192 10.4707 18.7294 6.2741 6.3438 6.3384 6.3717 6.4193 6.4795 6.5424 6.5865 7.9209 0.2113 1.9283 1.3167 2.0300 0.2428 2.6738 6.8044 0.5487 4.3449 3.7405 2.7349 0.0435 0.0101 20.5906 9.6963 8.1768 0.1266 4.3089 5.1116 0.0114 2.9944 38.7063 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