Gaussian 09 GINC-KIMIK2074 CBGUSER 000154919 EM64L-G09RevD.01 1-Sep-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 190.13389999999993 0 1 AuxInfo=1/0/N:15,13,12,10,9,11,14,7,5,6,8,4,3,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:22O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;s4;s4;s4;s3s6;s5;s7s9;s5;s6;s7;s8s11;s12s13;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7409.inp" -scrdir="/scratch/" chk=000154919.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 000154919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 15 3 3 8 5 6 7 9 11 8 12 10 13 14 10 16 17 14 18 15 19 15 20 21 22 1.2536 1.2535 1.4226 1.3691 1.3941 1.3693 1.4568 1.3819 1.4087 1.4086 1.4568 1.3818 1.4116 1.3455 1.0772 1.0772 1.4068 1.0849 1.4116 1.0804 1.4068 1.0848 1.0882 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 5 5 6 4 4 9 4 4 8 4 4 10 3 3 6 5 5 10 7 7 9 5 5 14 6 6 15 7 7 15 8 8 11 12 12 13 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 12 12 12 13 13 13 14 14 14 15 15 15 2 8 8 6 7 7 9 11 11 8 12 12 10 13 13 6 14 14 10 16 16 9 17 17 14 18 18 15 19 19 15 20 20 11 21 21 13 22 22 122.2365 118.8796 118.884 125.2425 109.5274 125.23 107.4304 119.2875 133.2821 115.6737 115.6764 128.6499 107.4227 119.2934 133.2839 121.1713 118.7876 120.0411 107.8084 124.9351 127.2565 107.8111 124.9263 127.2626 118.3294 121.3441 120.3265 120.051 125.6395 114.3094 118.3352 121.3768 120.288 121.4257 121.5088 117.0655 121.4139 119.3357 119.2504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 1 1 2 2 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 9 9 4 4 12 12 4 4 8 8 4 4 13 13 4 4 10 10 3 3 6 6 5 5 16 16 5 5 18 18 6 6 19 19 7 7 20 20 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 6 14 6 14 9 11 9 11 8 12 8 12 10 13 10 13 10 16 10 16 14 18 14 18 3 14 3 14 15 19 15 19 9 17 9 17 15 20 15 20 11 21 11 21 7 17 7 17 8 21 8 21 13 22 13 22 12 22 12 22 -179.995 0.0143 -0.0255 179.9837 180.0 -0.0048 0.0 179.9952 0.0 180.0 180.0 0.0 -0.0041 179.9952 179.9959 -0.0048 0.0045 180.0 -179.9898 0.0057 0.0138 179.9998 -179.9924 -0.0064 -179.9953 -0.0047 0.0047 179.9953 0.0 179.9935 180.0 -0.0065 0.007 -179.995 -179.9923 0.0057 0.0092 179.9998 -179.9916 -0.001 -179.9948 -0.0031 0.0144 -179.994 -0.0069 179.9952 179.9977 -0.0002 -0.0188 179.9891 179.995 0.003 0.0048 180.0 -179.9894 0.0058 -0.0094 179.9954 179.9999 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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= 5460 NPrTT= 28777 LenC2= 5110 LenP2D= 18180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.49D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01393 0.01748 0.01806 0.01870 0.01953 0.01962 0.01971 0.01975 0.01980 0.02023 0.02054 0.02059 0.02123 0.02175 0.02184 0.02225 0.02344 0.02368 0.09650 0.11810 0.15263 0.16000 0.16000 0.16002 0.16005 0.16008 0.22003 0.22322 0.22633 0.23192 0.24486 0.24754 0.24843 0.24937 0.26362 0.33236 0.34709 0.34837 0.35088 0.35407 0.35431 0.35714 0.36111 0.36342 0.36440 0.39002 0.40465 0.41665 0.41842 0.43077 0.43637 0.45562 0.46257 0.47517 0.48197 0.48715 0.54285 0.60737 0.77182 0.81744 RFO step: Lambda=-1.84173293D-07. 1 2 0.00013599 0.00000002 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 D53 D54 D55 D56 D57 D58 D59 D60 2.44547 2.44533 2.80288 2.71524 2.67582 2.70329 2.79329 2.64655 2.73908 2.73352 2.80459 2.64035 2.66398 2.62253 2.06185 2.06346 2.69839 2.06866 2.65215 2.06005 2.71878 2.07030 2.06653 2.07034 2.14375 2.06714 2.07229 2.19775 1.90672 2.17872 1.86488 2.06311 2.35519 1.98467 2.01910 2.27941 1.85854 2.06856 2.35609 2.13711 2.02539 2.12069 1.89342 2.18288 2.20689 1.90122 2.17940 2.20256 2.06521 2.13337 2.08461 2.09100 2.09044 2.10175 2.06168 2.13001 2.09149 2.13494 2.04965 2.09859 2.14731 2.06636 2.06951 3.14127 -0.00032 -0.00003 3.14157 -3.14158 0.00001 0.00001 -3.14159 -0.00001 -3.14159 3.14158 0.00000 0.00001 3.14159 -3.14159 0.00000 -0.00002 3.14159 3.14157 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 -0.00001 3.14158 0.00000 -3.14158 -3.14157 0.00003 -0.00002 3.14159 3.14158 0.00001 0.00000 -3.14159 3.14158 0.00000 -3.14159 0.00001 0.00001 -3.14159 0.00002 -3.14158 -3.14158 -0.00001 -0.00001 3.14158 3.14158 -0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14159 0.00000 -0.00018 -0.00003 -0.00008 -0.00008 -0.00003 0.00003 -0.00001 0.00005 -0.00007 0.00003 -0.00003 -0.00002 0.00001 0.00006 0.00001 0.00000 -0.00004 0.00001 -0.00004 0.00002 0.00007 0.00001 0.00001 0.00000 0.00014 -0.00007 -0.00007 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00005 0.00001 -0.00006 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00005 -0.00002 -0.00005 -0.00003 -0.00008 -0.00003 -0.00007 -0.00002 -0.00008 0.00002 -0.00008 -0.00004 -0.00002 -0.00006 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00005 -0.00002 0.00006 0.00003 0.00002 -0.00004 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00007 0.00010 0.00005 0.00001 -0.00006 -0.00005 0.00002 0.00004 -0.00003 0.00008 -0.00005 0.00019 0.00018 -0.00018 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00004 -0.00014 -0.00016 0.00000 0.00008 0.00004 0.00012 -0.00010 0.00008 0.00000 -0.00001 0.00006 0.00017 0.00004 0.00003 -0.00008 0.00003 -0.00006 0.00005 0.00017 0.00005 0.00001 0.00001 0.00052 -0.00023 -0.00029 -0.00013 0.00008 0.00006 0.00005 0.00003 -0.00007 0.00021 -0.00002 -0.00019 -0.00007 -0.00004 0.00011 0.00021 -0.00008 -0.00013 -0.00009 0.00011 -0.00002 0.00004 0.00008 -0.00012 0.00003 -0.00007 0.00004 -0.00002 0.00011 -0.00009 -0.00002 0.00010 -0.00008 0.00000 0.00014 -0.00014 0.00004 0.00008 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00002 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 -0.00026 -0.00006 -0.00018 -0.00019 -0.00007 0.00005 -0.00003 0.00010 -0.00018 0.00010 -0.00008 -0.00005 0.00004 0.00011 0.00001 0.00001 -0.00009 0.00002 -0.00010 0.00004 0.00016 0.00003 0.00001 0.00000 0.00052 -0.00026 -0.00026 -0.00011 0.00007 0.00004 0.00003 0.00002 -0.00005 0.00018 0.00003 -0.00020 -0.00007 -0.00006 0.00013 0.00016 -0.00009 -0.00007 -0.00006 0.00013 -0.00007 0.00003 0.00011 -0.00014 0.00003 -0.00007 0.00004 -0.00004 0.00004 0.00001 0.00003 0.00011 -0.00014 -0.00005 0.00016 -0.00011 0.00001 0.00016 -0.00017 0.00018 0.00018 -0.00015 -0.00015 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 2.44521 2.44527 2.80270 2.71505 2.67575 2.70334 2.79327 2.64665 2.73890 2.73362 2.80451 2.64030 2.66403 2.62264 2.06187 2.06346 2.69830 2.06868 2.65205 2.06009 2.71894 2.07033 2.06654 2.07033 2.14428 2.06687 2.07204 2.19764 1.90679 2.17876 1.86491 2.06314 2.35514 1.98484 2.01913 2.27921 1.85847 2.06850 2.35621 2.13727 2.02530 2.12062 1.89335 2.18301 2.20682 1.90125 2.17952 2.20242 2.06524 2.13330 2.08464 2.09095 2.09048 2.10175 2.06171 2.13013 2.09135 2.13489 2.04981 2.09848 2.14732 2.06653 2.06934 3.14145 -0.00014 -0.00017 3.14142 3.14159 0.00001 0.00000 -3.14159 -0.00001 -3.14159 3.14158 0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14159 -0.00001 0.00000 -3.14159 -3.14158 0.00001 -3.14159 0.00001 -0.00001 3.14158 0.00000 -3.14159 -3.14158 0.00002 0.00002 -3.14159 -3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 -0.00002 3.14159 3.14158 0.00000 0.00000 3.14158 3.14159 -0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000030 0.000834 0.000136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.595402e-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 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 15 3 3 8 5 6 7 9 11 8 12 10 13 14 10 16 17 14 18 15 19 15 20 21 22 1.2941 1.294 1.4832 1.4368 1.416 1.4305 1.4781 1.4005 1.4495 1.4465 1.4841 1.3972 1.4097 1.3878 1.0911 1.0919 1.4279 1.0947 1.4035 1.0901 1.4387 1.0956 1.0936 1.0956 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 2 5 5 6 4 4 9 4 4 8 4 4 10 3 3 6 5 5 10 7 7 9 5 5 14 6 6 15 7 7 15 8 8 11 12 12 13 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 12 12 12 13 13 13 14 14 14 15 15 15 2 8 8 6 7 7 9 11 11 8 12 12 10 13 13 6 14 14 10 16 16 9 17 17 14 18 18 15 19 19 15 20 20 11 21 21 13 22 22 122.828 118.4383 118.7337 125.9218 109.247 124.8312 106.8498 118.2077 134.9425 113.713 115.6862 130.6008 106.4865 118.5197 134.9938 122.4472 116.0464 121.5065 108.4848 125.0697 126.4455 108.9318 124.8706 126.1975 118.3278 122.2331 119.4391 119.8052 119.7736 120.4211 118.1256 122.0408 119.8336 122.3233 117.4364 120.2403 123.0321 118.3939 118.574 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D53 D54 D55 D56 D57 D58 D59 1 1 2 2 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 9 9 4 4 12 12 4 4 8 8 4 4 13 13 4 4 10 10 3 3 6 6 5 5 16 16 5 5 18 18 6 6 19 19 7 7 20 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 6 14 6 14 9 11 9 11 8 12 8 12 10 13 10 13 10 16 10 16 14 18 14 18 3 14 3 14 15 19 15 19 9 17 9 17 15 20 15 20 11 21 11 21 7 17 7 17 8 21 8 21 13 22 13 22 12 22 12 179.9816 -0.0184 -0.0015 179.9985 180.0006 0.0005 0.0005 -179.9996 -0.0007 -179.9999 179.9994 0.0002 0.0003 179.9999 180.0002 -0.0002 -0.0011 -180.0003 -180.001 -0.0002 0.0002 -179.9998 -179.9999 0.0001 -179.9998 0.0002 -0.0007 179.9993 0.0001 -179.9995 -179.999 0.0015 -0.001 -180.0002 -180.0005 0.0003 -0.0001 180.0003 -180.0006 -0.0002 -179.9996 0.0004 0.0004 -179.9996 0.0013 180.0005 180.0005 -0.0003 -0.0007 179.9994 179.9994 -0.0006 -0.0004 -180.0001 179.9991 -0.0006 0.0004 180.0001 -180.0 -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|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,13,12,10,9,11,14,7,5,6,8,4,3,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:22O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;s4;s4;s4;s3s6;s5;s7s9;s5;s6;s7;s8s11;s12s13;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195273 0.000000 1.253579 1.253533 0.000000 4.678282 4.145010 3.698131 0.000000 4.922817 4.974755 4.220326 1.369126 0.000000 3.592436 2.759309 2.466291 1.394137 2.453766 0.000000 5.972396 5.138922 4.909127 1.369270 2.236666 2.453754 0.000000 2.306018 2.306031 1.422567 2.372705 2.798584 1.408689 3.675764 0.000000 6.379478 6.312514 5.645287 2.278509 1.456776 3.633902 2.265369 4.223840 0.000000 6.897605 6.391136 5.970943 2.278540 2.265299 3.633888 1.456813 4.610554 1.345524 0.000000 4.118151 4.761891 3.741462 2.373872 1.381904 2.850393 3.534553 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13266 0.85889 0.98450 0.91752 1.10099 1.17692 1.04680 0.29091 0.32662 0.36358 1.13264 0.85891 0.98252 0.92151 1.37645 0.90851 1.04751 0.44100 0.16637 0.37175 1.15952 0.83050 0.89693 0.58531 1.01967 0.96820 0.98475 0.15932 0.06285 0.30488 1.17408 0.81350 0.75010 0.41395 0.94844 0.94769 0.83033 0.01589 0.10438 0.22230 1.17431 0.81364 0.76738 0.36261 0.93740 0.95321 0.75114 -0.13654 -0.26244 0.19475 1.17423 0.81374 0.75878 0.37723 0.93489 0.94467 0.78670 -0.15096 -0.10717 0.19300 1.17426 0.81371 0.76126 0.35175 0.92607 0.94773 0.78517 -0.25234 -0.14510 0.20410 1.17427 0.81382 0.76378 0.35122 0.81908 0.94340 0.85374 -0.06806 -0.10324 0.22033 1.17433 0.81402 0.75234 0.52015 0.89812 0.96098 0.78233 0.08544 0.18813 0.24608 1.17437 0.81398 0.75676 0.52817 0.95330 0.91785 0.75666 0.18508 0.08966 0.23547 1.17434 0.81397 0.75288 0.57105 0.92490 0.96409 0.74582 0.06163 0.18001 0.23395 1.17437 0.81396 0.75763 0.55039 0.96624 0.92339 0.72762 0.15200 0.06746 0.22185 1.17437 0.81396 0.75754 0.55423 0.94974 0.94682 0.72911 0.21623 0.05207 0.22780 1.17438 0.81401 0.75697 0.55837 0.95938 0.92442 0.73205 0.15567 0.12245 0.21263 1.17440 0.81407 0.75660 0.52735 0.91631 0.95056 0.74405 -0.05444 0.16312 0.24373 0.51907 0.21187 0.51930 0.21313 0.51835 0.21762 0.51276 0.17796 0.52007 0.22173 0.50974 0.20407 0.51854 0.24244 5.2221 -0.9800 -0.0006 5.3132 -94.8919 -71.8415 -87.6897 3.8364 0.0024 -0.0009 -10.0842 12.9662 -2.8820 3.8364 0.0024 -0.0009 107.0680 -6.2249 -0.0030 15.2048 -1.5665 -0.0044 -12.2969 0.2054 -0.0031 0.0021 -2446.1368 -1052.3864 -91.6580 14.2476 0.0305 18.3327 -0.0026 0.0035 -0.0002 -561.9853 -403.4592 -244.5710 -0.0090 0.0061 -2.0595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,13,12,10,9,11,14,7,5,6,8,4,3,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:22O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;s4;s4;s4;s3s6;s5;s7s9;s5;s6;s7;s8s11;s12s13;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272611 0.000000 1.294088 1.294013 0.000000 4.784975 4.284404 3.796749 0.000000 5.008993 5.134880 4.325384 1.436842 0.000000 3.721937 2.884329 2.570560 1.415985 2.541020 0.000000 6.150128 5.346440 5.076343 1.430517 2.337948 2.522949 0.000000 2.388035 2.391608 1.483222 2.399317 2.846559 1.449458 3.766444 0.000000 6.487119 6.493919 5.771108 2.341089 1.478148 3.718772 2.337742 4.287887 0.000000 7.045191 6.594026 6.122807 2.335383 2.326292 3.709758 1.484124 4.688885 1.387782 0.000000 4.147640 4.869296 3.798106 2.434790 1.400497 2.930850 3.645224 2.485748 2.659134 3.711838 0.000000 4.477976 2.867898 3.190302 2.423433 3.796772 1.446519 2.862946 2.631028 4.720225 4.310193 4.366654 0.000000 6.611738 5.331764 5.400398 2.430478 3.645480 2.907123 1.397212 4.342359 3.719303 2.662156 4.846912 2.498186 0.000000 2.721528 3.631489 2.454281 2.757237 2.428631 2.494775 4.175743 1.409718 3.879817 4.678576 1.427928 3.882316 5.099663 0.000000 5.865207 4.235280 4.584169 2.758474 4.183602 2.465821 2.432558 3.860915 4.693493 3.890879 5.103058 1.403457 1.438716 4.945313 0.000000 7.173754 7.419011 6.593284 3.391567 2.286638 4.728168 3.397502 5.123165 1.091085 2.217078 3.095922 5.795001 4.755611 4.473427 5.779492 0.000000 8.129656 7.590462 7.182548 3.385851 3.386571 4.716873 2.290847 5.764305 2.215428 1.091934 4.748864 5.143565 3.097654 5.765267 4.484907 2.680816 0.000000 4.747395 5.798658 4.638998 3.449636 2.189783 4.024889 4.527349 3.463574 3.030912 4.299895 1.094690 5.461311 5.809302 2.184921 6.166794 3.080449 5.240876 0.000000 4.222868 2.212065 2.952610 3.421533 4.718409 2.201569 3.952810 2.935196 5.752520 5.398345 5.077643 1.090134 3.480265 4.323678 2.169672 6.812885 6.230638 6.159792 0.000000 7.700443 6.340788 6.478311 3.443856 4.523366 4.002076 2.185547 5.437773 4.302284 3.030162 5.806780 3.475598 1.095557 6.162121 2.199639 5.242313 3.077411 6.712329 4.363916 0.000000 2.300134 3.880551 2.590295 3.850267 3.424663 3.464470 5.269165 2.145650 4.820979 5.722642 2.192647 4.768044 6.173437 1.093559 5.930125 5.278748 6.801075 2.516726 5.039631 7.243485 0.000000 6.569312 4.686441 5.275301 3.854044 5.278075 3.451301 3.418600 4.769144 5.730324 4.819292 6.184246 2.152283 2.185860 5.946038 1.095575 6.807319 5.272421 7.254190 2.476541 2.507772 6.887968 0.000000 1.1191340 0.5322135 0.3606862 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= 162 162 162 162 162 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 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= 5460 NPrTT= 28777 LenC2= 5093 LenP2D= 17991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.65D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -665.384326824166 -665.421130747861 -0.036803923696 -663.739642256904 1.681488490957 -665.546866740806 -1.807224483902 -665.670533397411 -0.123666656604 -665.678964322030 -0.008430924619 -665.704150742766 -0.025186420737 -665.714276172831 -0.010125430065 -665.714924161817 -0.000647988986 -665.715032915282 -0.000108753465 -665.715039396924 -0.000006481642 -665.715047072918 -0.000007675994 -665.715051565455 -0.000004492537 -665.715053379217 -0.000001813762 -665.714992779167 0.000060600051 -665.714992978516 -0.000000199349 -665.714992638033 0.000000340482 -665.714993049078 -0.000000411045 -665.714993124573 -0.000000075495 -665.714993126699 -0.000000002126 -665.714993126897 -0.000000000198 -665.714993126946 -0.000000000049 -665.714993126957 -0.000000000011 -665.714993127 23 6.639917568665e+02 -3.375506043900e+03 1.134333214025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.05451759e+00 -3.85578701e-01 -2.27793629e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.038696435 -0.038574310 -0.000024401 -0.010518522 0.051303324 -0.000009925 0.005093014 -0.007023904 0.000056721 -0.033919706 0.018725657 -0.000001107 0.005822802 -0.048892063 0.000010271 -0.002847861 0.009276717 0.000000847 0.035147808 0.030548597 -0.000000798 0.012457093 -0.028892754 -0.000034944 -0.003638616 -0.035155854 0.000009242 0.022945110 0.021867849 -0.000010086 0.001508376 -0.009802841 -0.000023748 0.014661937 0.040673336 -0.000004005 0.016509465 0.004579436 0.000019677 -0.010859592 -0.000646407 0.000018487 -0.015728984 -0.002085978 -0.000011711 0.004329891 -0.008609354 0.000001068 0.009785312 0.001753750 -0.000001776 -0.000823754 -0.006809827 0.000002043 -0.008894821 -0.005043008 0.000006482 0.006556369 0.004070779 -0.000002074 -0.007301256 0.003787615 0.000000819 -0.001587629 0.004949239 -0.000001083 0.051303324 0.016680728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.738821896589 -665.739005148210 -0.000183251622 -665.738964815105 0.000040333106 -665.739008041512 -0.000043226407 -665.739011534293 -0.000003492781 -665.739012959122 -0.000001424829 -665.739013070963 -0.000000111841 -665.739013097347 -0.000000026385 -665.739013098381 -0.000000001033 -665.739013098414 -0.000000000033 -665.739013098405 0.000000000009 -665.739013098 11 6.626212658966e+02 -3.331527514468e+03 1.113216057668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -18.797873 -18.797157 -14.210640 -9.984477 -9.951981 -9.944693 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0.92772 0.77766 -0.20483 -0.14074 0.20168 1.17435 0.81380 0.75826 0.41114 0.90283 0.93223 0.77493 -0.22852 -0.15252 0.21275 1.17439 0.81385 0.76166 0.41324 0.78405 0.93455 0.84291 -0.08376 -0.12237 0.22725 1.17440 0.81409 0.75223 0.54426 0.88386 0.94538 0.77208 0.08527 0.18063 0.25425 1.17445 0.81405 0.75679 0.55416 0.94147 0.89686 0.74574 0.17912 0.08834 0.24452 1.17438 0.81403 0.75188 0.58617 0.91054 0.95567 0.74371 0.06445 0.17743 0.23748 1.17441 0.81399 0.75765 0.56225 0.96445 0.90340 0.72930 0.16220 0.07722 0.22454 1.17442 0.81402 0.75585 0.57990 0.93677 0.93359 0.72685 0.20313 0.05222 0.23346 1.17439 0.81401 0.75651 0.57500 0.95700 0.91877 0.72986 0.15226 0.11286 0.21710 1.17442 0.81412 0.75623 0.52692 0.90623 0.94504 0.74718 -0.06459 0.15756 0.24559 0.51244 0.22453 0.51262 0.22770 0.51344 0.22578 0.50812 0.18926 0.51446 0.22991 0.50554 0.20866 0.51448 0.25296 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C C C H H H H H H H -0.210063 -0.214612 0.020258 -0.253941 0.413164 0.343893 0.400760 0.254246 -0.406455 -0.395488 -0.415751 -0.369418 -0.410204 -0.407778 -0.208692 0.263029 0.259671 0.260780 0.302615 0.255630 0.285797 0.232558 0.00000 2.13788124e+00 -3.54717708e-01 1.34603352e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4340 -0.9016 0.0003 5.5082 -94.8002 -71.6669 -88.8289 3.6194 -0.0017 -0.0008 -9.7015 13.4318 -3.7303 3.6194 -0.0017 -0.0008 115.7654 -4.7878 -0.0007 17.6546 -0.7909 0.0067 -12.5907 0.5318 0.0002 0.0021 -2570.9729 -1098.0301 -94.0383 0.9923 -0.0463 7.3209 -0.0052 -0.0149 -0.0021 -587.5781 -427.8305 -256.1387 -0.0101 -0.0055 -5.4742 0 -665.7390131 8.72E-9 5.776E-5 -7.2128469,9.9862012,-2.7733543,2.6909069,-0.0013011,-0.0006227 C01 [X(C12H7N1O2)] 2.1378812 -0.3547177 0.0001346 @ 0.000191747 0.000060417 0.000013782 0.000089411 -0.000016315 0.000013169 -0.000214121 -0.000089426 -0.000038103 -0.000010070 -0.000061765 -0.000000329 0.000015469 0.000127908 0.000001491 0.000015796 -0.000155076 0.000001828 0.000059861 0.000029789 -0.000001573 -0.000022984 0.000134935 0.000008402 -0.000037613 -0.000080040 -0.000001879 -0.000019128 0.000085426 0.000002130 -0.000079300 -0.000007038 -0.000000890 0.000023684 0.000042283 0.000000294 0.000048788 -0.000065264 -0.000000677 0.000019719 -0.000007921 0.000002105 -0.000119366 0.000012628 0.000000617 0.000015192 0.000002001 -0.000000203 0.000007362 -0.000014544 0.000000180 0.000008400 -0.000007014 -0.000000136 -0.000013747 0.000008131 -0.000000348 -0.000001404 0.000020767 0.000000061 0.000003459 -0.000020169 0.000000031 0.000018848 0.000000288 0.000000046 190.13389999999993 AuxInfo=1/0/N:15,13,12,10,9,11,14,7,5,6,8,4,3,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:22O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;s4;s4;s4;s3s6;s5;s7s9;s5;s6;s7;s8s11;s12s13;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000154919 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H7NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,13,12,10,9,11,14,7,5,6,8,4,3,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:22O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;s4;s4;s4;s3s6;s5;s7s9;s5;s6;s7;s8s11;s12s13;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26278.inp" -scrdir="/scratch/" chk=000154919-Freq.chk nprocshared=12 mem=21GB #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 000154919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000235 0.000059 0.000771 0.000221 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.088376e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 889.9511516241 164 388 164 51 51 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 0 190.13389999999993 AuxInfo=1/0/N:15,13,12,10,9,11,14,7,5,6,8,4,3,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:22O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;s4;s4;s4;s3s6;s5;s7s9;s5;s6;s7;s8s11;s12s13;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272612 0.000000 1.294088 1.294013 0.000000 4.784974 4.284403 3.796748 0.000000 5.008993 5.134880 4.325383 1.436842 0.000000 3.721938 2.884328 2.570560 1.415985 2.541021 0.000000 6.150128 5.346440 5.076343 1.430518 2.337948 2.522950 0.000000 2.388036 2.391608 1.483221 2.399316 2.846559 1.449458 3.766443 0.000000 6.487119 6.493918 5.771107 2.341089 1.478148 3.718772 2.337741 4.287886 0.000000 7.045191 6.594026 6.122807 2.335383 2.326292 3.709759 1.484124 4.688885 1.387782 0.000000 4.147640 4.869296 3.798106 2.434790 1.400497 2.930850 3.645224 2.485749 2.659134 3.711839 0.000000 4.477977 2.867898 3.190302 2.423432 3.796772 1.446519 2.862946 2.631028 4.720224 4.310193 4.366654 0.000000 6.611739 5.331764 5.400398 2.430478 3.645480 2.907123 1.397213 4.342358 3.719303 2.662156 4.846912 2.498186 0.000000 2.721529 3.631490 2.454281 2.757236 2.428631 2.494775 4.175743 1.409719 3.879817 4.678576 1.427927 3.882316 5.099663 0.000000 5.865208 4.235279 4.584169 2.758475 4.183602 2.465821 2.432559 3.860915 4.693493 3.890880 5.103058 1.403457 1.438717 4.945313 0.000000 7.173754 7.419011 6.593284 3.391567 2.286638 4.728168 3.397502 5.123165 1.091086 2.217078 3.095922 5.795000 4.755611 4.473426 5.779492 0.000000 8.129656 7.590462 7.182548 3.385851 3.386571 4.716874 2.290847 5.764305 2.215428 1.091933 4.748865 5.143565 3.097654 5.765267 4.484907 2.680816 0.000000 4.747395 5.798658 4.638997 3.449636 2.189783 4.024888 4.527349 3.463574 3.030911 4.299895 1.094689 5.461310 5.809302 2.184921 6.166794 3.080448 5.240876 0.000000 4.222868 2.212065 2.952609 3.421532 4.718409 2.201568 3.952810 2.935195 5.752519 5.398345 5.077643 1.090134 3.480266 4.323678 2.169672 6.812885 6.230638 6.159791 0.000000 7.700443 6.340788 6.478312 3.443857 4.523366 4.002076 2.185548 5.437773 4.302284 3.030163 5.806781 3.475598 1.095557 6.162121 2.199639 5.242313 3.077411 6.712329 4.363916 0.000000 2.300133 3.880551 2.590295 3.850267 3.424663 3.464470 5.269165 2.145651 4.820979 5.722643 2.192647 4.768044 6.173438 1.093559 5.930126 5.278749 6.801075 2.516726 5.039631 7.243486 0.000000 6.569312 4.686441 5.275301 3.854044 5.278075 3.451301 3.418600 4.769143 5.730324 4.819292 6.184246 2.152283 2.185860 5.946038 1.095575 6.807319 5.272421 7.254190 2.476541 2.507772 6.887967 0.000000 C12H7NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,13,12,10,9,11,14,7,5,6,8,4,3,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:22O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;s4;s4;s4;s3s6;s5;s7s9;s5;s6;s7;s8s11;s12s13;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1191339 0.5322135 0.3606862 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= 5460 NPrTT= 28777 LenC2= 5093 LenP2D= 17991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.65D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -665.412509167794 -665.450165610511 -0.037656442717 -663.742462659433 1.707702951077 -665.538675483743 -1.796212824309 -665.706332137381 -0.167656653638 -665.729871603829 -0.023539466448 -665.733487245267 -0.003615641438 -665.738071307025 -0.004584061758 -665.738898784660 -0.000827477635 -665.738989689419 -0.000090904759 -665.739028283161 -0.000038593742 -665.739049189481 -0.000020906320 -665.739057987833 -0.000008798352 -665.739011462081 0.000046525752 -665.739010864649 0.000000597432 -665.739011608930 -0.000000744281 -665.739011028065 0.000000580865 -665.739011756330 -0.000000728264 -665.739011854501 -0.000000098172 -665.739011855316 -0.000000000815 -665.739011855339 -0.000000000023 -665.739011855342 -0.000000000003 -665.739011855 22 6.626212915430e+02 -3.331527534054e+03 1.113216079032e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885697. IVT= 102502 IEndB= 102502 NGot= 2818572288 MDV= 2726932572 LenX= 2726932572 LenY= 2726905235 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= 13530 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= 2818571900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789913. 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= 13530 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= 8.35D-15 1.45D-09 XBig12= 1.07D+03 2.40D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.35D-15 1.45D-09 XBig12= 5.80D+02 7.22D+00. 66 vectors produced by pass 2 Test12= 8.35D-15 1.45D-09 XBig12= 2.17D+00 1.81D-01. 66 vectors produced by pass 3 Test12= 8.35D-15 1.45D-09 XBig12= 2.24D-03 5.01D-03. 59 vectors produced by pass 4 Test12= 8.35D-15 1.45D-09 XBig12= 4.94D-07 6.53D-05. 17 vectors produced by pass 5 Test12= 8.35D-15 1.45D-09 XBig12= 5.87D-11 1.15D-06. 2 vectors produced by pass 6 Test12= 8.35D-15 1.45D-09 XBig12= 1.38D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 342 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.839 5.136 186.259 0.003 0.001 52.708 545.614 23.745 529.361 0.010 0.011 78.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT892.400S Fri Sep 1 00:31:58 2017 -18.79787 -18.79716 -14.21064 -9.98448 -9.95198 -9.94469 -9.94394 -9.94333 -9.93825 -9.93349 -9.93142 -9.93078 -9.92882 -9.92732 -9.92136 -1.10706 -0.95022 -0.84244 -0.79301 -0.77234 -0.72262 -0.70266 -0.67277 -0.63815 -0.59155 -0.58542 -0.54189 -0.53062 -0.48842 -0.48172 -0.47151 -0.46707 -0.44188 -0.43796 -0.42848 -0.39772 -0.39513 -0.38845 -0.38658 -0.36464 -0.34766 -0.32998 -0.32271 -0.31666 -0.31585 -0.26735 -0.25476 -0.25223 -0.23808 -0.23527 -0.21750 -0.14992 -0.10497 -0.06684 -0.01990 -0.01027 0.04751 0.05747 0.08619 0.09209 0.10390 0.11668 0.12127 0.12338 0.12609 0.14363 0.14541 0.16164 0.17072 0.18550 0.19668 0.19980 0.20662 0.23694 0.24041 0.24135 0.25764 0.27115 0.27748 0.28598 0.29227 0.31237 0.31831 0.32042 0.32306 0.32688 0.33073 0.33378 0.33984 0.35047 0.35343 0.37198 0.37328 0.38101 0.38612 0.39804 0.40199 0.40705 0.42939 0.43132 0.44790 0.45016 0.47532 0.48480 0.51044 0.53293 0.54857 0.55297 0.56108 0.57945 0.58137 0.59182 0.60520 0.61037 0.62390 0.63276 0.67118 0.67771 0.68244 0.72116 0.73751 0.74174 0.76252 0.79239 0.80523 0.85854 0.90912 0.91799 0.92971 0.94250 0.96101 0.97061 0.97769 0.99437 1.02282 1.10519 1.12892 1.14989 1.15901 1.17470 1.22003 1.24252 1.30663 1.35222 1.38552 1.39587 1.44778 1.55705 1.76078 22.21418 22.47317 22.48235 22.56929 22.57391 22.59668 22.63261 22.68452 22.69561 22.70510 22.74984 22.80534 31.34652 41.45379 41.56127 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C C C H H H H H H H -0.210058 -0.214621 0.020250 -0.254021 0.413194 0.343907 0.400742 0.254253 -0.406437 -0.395478 -0.415729 -0.369413 -0.410198 -0.407767 -0.208702 0.263026 0.259666 0.260782 0.302615 0.255628 0.285798 0.232563 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 O O N C C C C C C C C C C C C -0.210058 -0.214621 0.020250 -0.254021 0.413194 0.343907 0.400742 0.254253 -0.143411 -0.135812 -0.154946 -0.066799 -0.154570 -0.121968 0.023861 0.00000 2.13035634e+00 -3.97467581e-01 1.33792814e-04 2.15839174e+02 5.13611523e+00 1.86259110e+02 2.67280096e-03 1.16639428e-03 5.27084983e+01 -8.7963 -5.4071 -0.0007 -0.0003 0.0005 5.0955 28.0516 89.1167 172.8013 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 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2.8179 3.1330 4.2815 6.6327 4.4953 4.9235 8.1248 7.7516 7.4942 1.0887 1.0910 1.0952 1.0934 1.0891 1.1048 1.0945 0.0062 0.0291 0.0734 0.1018 0.2408 0.2183 0.6260 0.7052 0.3634 0.3869 0.5486 1.2848 0.9473 0.6497 1.3748 0.9713 0.8516 1.6587 2.4974 1.9919 0.6278 2.5232 0.5249 2.1527 0.8845 0.6541 2.5950 0.6845 0.7618 0.7948 0.7993 1.8767 1.3024 0.8544 2.2914 1.6946 1.2473 2.1437 1.5028 1.9654 2.0310 2.5457 3.9645 3.7833 3.2414 3.6631 5.3513 8.3972 5.7758 6.4619 12.2518 11.8115 11.6536 6.3097 6.3846 6.4293 6.5143 6.4981 6.7016 6.6410 0.0153 1.7529 7.7627 1.7117 2.3999 6.3296 0.1332 1.1887 0.1713 0.0148 1.5502 1.5958 6.4219 0.0178 0.1098 0.0440 0.1495 0.0166 5.3991 11.1397 37.7705 14.0771 13.0018 14.0473 54.6523 70.1565 10.7854 1.0550 0.9689 0.4237 1.7716 2.1632 1.3995 9.2948 1.5615 3.5545 72.9057 244.8914 67.9978 82.2905 23.8079 0.2523 84.1590 20.4891 24.0388 3.8683 4.4599 15.2943 83.8455 19.0442 9.4641 4.6395 5.4619 6.6266 8.6391 20.7006 2.0542 0.4214 11.7787 7.8677 8 8 7 6 6 6 6 6 6 6 6 6 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