Gaussian 09 GINC-KIMIK2065 CBGUSER 000206956 EM64L-G09RevD.01 14-Nov-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 146.0831 0 1 AuxInfo=1/0/N:8,6,9,7,11,10,5,4,3,1,2/CRV:5.3,6.3,8.2,11.1/rA:22OO1NN2NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s3s6;s6;s4s8;s3s4s5;s1s2s7;s6;s6;s7;s8;s8;s9;s9;s3;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26418.inp" -scrdir="/scratch/" chk=000206956.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206956 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 14 14 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 11 22 11 7 10 19 9 10 10 20 21 7 8 12 13 11 14 9 15 16 17 18 1.3729 0.9957 1.2055 1.4808 1.4547 1.0296 1.468 1.3006 1.4285 1.0184 1.0149 1.54 1.5325 1.1094 1.11 1.5311 1.1294 1.538 1.11 1.1083 1.1186 1.1131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 10 9 10 10 20 7 7 7 8 8 12 3 3 3 6 6 11 6 6 6 9 9 15 4 4 4 8 8 17 3 3 4 1 1 2 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 22 10 19 19 10 20 21 21 8 12 13 12 13 13 6 11 14 11 14 14 9 15 16 15 16 16 8 17 18 17 18 18 4 5 5 2 7 7 113.0254 115.9506 113.0542 113.7142 124.0763 113.8133 115.0452 111.4817 112.8098 108.6684 110.5331 109.9031 109.0401 105.6382 116.1831 105.5261 108.0913 108.5551 109.5417 108.6834 114.1424 109.809 109.0325 109.0785 109.2779 105.1094 114.9865 104.8919 110.0571 109.3187 111.0373 105.9907 131.0024 110.4099 118.5844 120.6838 109.0569 130.2428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 10 10 10 19 19 19 7 7 19 19 10 10 10 9 9 20 20 21 21 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 3 3 6 6 14 14 6 6 6 15 15 15 16 16 16 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 7 7 7 7 7 7 10 10 10 10 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 2 7 6 11 14 6 11 14 4 5 4 5 8 17 18 3 5 3 4 3 4 3 11 14 3 11 14 3 11 14 9 15 16 9 15 16 9 15 16 1 2 1 2 1 2 4 17 18 4 17 18 4 17 18 1.5633 -179.769 72.8596 -166.8335 -50.6965 -61.0256 59.2813 175.4183 -14.4808 166.207 119.1061 -60.2061 -35.6318 -155.7374 90.65 -12.1437 167.1222 -169.1569 11.4342 -38.7627 141.8284 -49.3144 -167.9792 73.4858 -171.4493 69.8859 -48.6491 73.0591 -45.6058 -164.1408 -34.0682 88.7631 -156.5705 87.3695 -149.7992 -35.1328 -157.2754 -34.4441 80.2223 128.9208 -52.5803 -105.8875 72.6114 13.1885 -168.3126 80.4051 -161.9611 -45.3715 -42.8229 74.811 -168.5995 -157.2267 -39.5929 76.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 124 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19965 LenC2= 3739 LenP2D= 13293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.74D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00350 0.00687 0.00714 0.01163 0.01414 0.01537 0.01978 0.02115 0.02949 0.03278 0.03833 0.04185 0.04333 0.04774 0.04877 0.05359 0.05875 0.05998 0.06753 0.07778 0.07968 0.08661 0.11316 0.12026 0.13236 0.15256 0.15509 0.15684 0.15995 0.16105 0.17378 0.18562 0.20649 0.24014 0.24227 0.24470 0.26294 0.26486 0.28072 0.29032 0.29565 0.31101 0.31758 0.32284 0.32593 0.32622 0.32705 0.32763 0.32872 0.36053 0.36842 0.40460 0.43072 0.44731 0.45473 0.48460 0.51242 0.64084 0.97390 RFO step: Lambda=-4.00901685D-07. 1 2 3 0.00108583 0.00000128 0.00000000 0.00000992 0.00000988 0.00000988 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.63655 1.88131 2.36569 2.75845 2.65950 1.93184 2.80439 2.48083 2.65592 1.92534 1.92648 2.95992 2.92750 2.08944 2.09221 2.87583 2.09372 2.93610 2.09099 2.09337 2.09147 2.10354 1.91331 2.11403 2.05597 2.11113 2.13583 2.00511 2.08798 2.05912 1.92794 1.88642 1.92218 1.94080 1.91305 1.87257 1.98313 1.89478 1.90240 1.92547 1.87565 1.87964 1.99893 1.91187 1.89314 1.88545 1.90515 1.86479 2.04171 1.84821 1.91687 1.88951 1.91625 1.83924 2.23504 1.96798 2.08015 2.14110 1.94362 2.19809 -0.00923 3.10466 1.38271 -2.75121 -0.70833 -1.82719 0.32208 2.36495 -0.41374 2.73364 2.79831 -0.33749 -0.46347 -2.57012 1.73530 -0.25775 2.87773 3.03759 -0.09878 -0.64180 2.50501 -0.71162 -2.84399 1.39454 -2.83851 1.31231 -0.73235 1.40407 -0.72830 -2.77296 -0.72097 1.40015 -2.85359 1.37353 -2.78853 -0.75909 -2.84206 -0.72094 1.30850 2.97200 -0.19839 -1.12758 1.98521 0.91460 -2.25579 1.40202 -2.79644 -0.79706 -0.73352 1.35121 -2.93260 -2.75510 -0.67036 1.32901 -0.00006 0.00005 0.00010 0.00000 -0.00010 0.00004 0.00002 0.00009 0.00011 0.00000 -0.00001 -0.00012 0.00006 -0.00002 0.00003 -0.00014 0.00006 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00005 0.00003 0.00001 -0.00004 -0.00007 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00008 0.00002 0.00005 0.00005 -0.00007 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00008 -0.00005 0.00005 -0.00007 0.00007 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00012 0.00005 0.00018 -0.00003 -0.00004 -0.00002 -0.00001 0.00011 -0.00013 -0.00009 -0.00013 0.00013 0.00007 -0.00001 0.00000 -0.00018 -0.00007 0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00016 0.00016 -0.00015 0.00003 -0.00023 0.00043 0.00025 0.00051 -0.00011 0.00016 -0.00008 -0.00008 -0.00006 0.00018 0.00002 0.00017 -0.00016 -0.00045 -0.00001 0.00046 0.00002 -0.00004 -0.00004 0.00004 -0.00003 0.00007 0.00011 -0.00003 0.00003 -0.00011 0.00001 -0.00003 0.00002 0.00002 -0.00005 -0.00023 0.00031 -0.00013 -0.00015 -0.00126 -0.00024 -0.00068 -0.00013 0.00259 0.00215 0.00270 0.00090 0.00125 -0.00203 -0.00168 0.00001 0.00011 0.00014 -0.00066 -0.00103 -0.00170 -0.00139 0.00092 0.00124 -0.00028 -0.00019 -0.00048 -0.00022 -0.00013 -0.00042 -0.00048 -0.00039 -0.00068 0.00033 0.00035 0.00038 0.00040 0.00043 0.00046 0.00053 0.00056 0.00059 -0.00052 -0.00167 -0.00068 -0.00183 -0.00068 -0.00183 0.00011 0.00005 -0.00003 0.00013 0.00007 -0.00002 0.00005 -0.00001 -0.00010 0.00011 0.00006 -0.00001 0.00006 -0.00026 0.00011 0.00008 -0.00004 0.00040 0.00009 0.00014 -0.00070 0.00027 -0.00006 0.00009 -0.00028 0.00018 0.00009 0.00001 -0.00004 0.00001 0.00000 -0.00032 0.00011 0.00026 -0.00034 -0.00004 -0.00065 -0.00047 -0.00057 0.00028 0.00004 0.00000 -0.00009 -0.00020 -0.00003 -0.00019 -0.00047 0.00015 0.00027 0.00044 -0.00019 0.00014 0.00004 -0.00020 -0.00014 0.00011 0.00007 -0.00019 0.00013 0.00013 0.00001 -0.00001 -0.00006 0.00024 -0.00038 0.00014 -0.00008 -0.00014 0.00017 0.00111 -0.00044 -0.00005 -0.00018 -0.00059 0.00037 0.00024 -0.00017 0.00011 0.00064 -0.00035 0.00018 -0.00074 -0.00073 -0.00079 0.00056 0.00000 0.00010 0.00058 -0.00326 -0.00278 -0.00071 -0.00016 -0.00033 -0.00079 -0.00024 -0.00041 -0.00077 -0.00023 -0.00040 0.00091 0.00084 0.00083 0.00108 0.00102 0.00100 0.00086 0.00079 0.00078 0.00146 -0.00015 0.00108 -0.00053 0.00165 0.00003 -0.00026 -0.00022 -0.00029 -0.00029 -0.00025 -0.00032 -0.00035 -0.00031 -0.00037 -0.00001 0.00012 0.00017 0.00002 -0.00031 0.00009 0.00007 0.00008 0.00026 0.00000 0.00002 -0.00057 0.00035 -0.00007 0.00009 -0.00046 0.00012 0.00013 0.00001 -0.00006 0.00003 0.00001 -0.00048 0.00029 0.00017 -0.00026 -0.00026 -0.00019 -0.00019 -0.00002 0.00017 0.00020 -0.00007 -0.00017 -0.00027 0.00014 -0.00017 -0.00029 -0.00001 -0.00018 0.00043 0.00026 0.00016 -0.00001 -0.00025 -0.00011 0.00008 0.00013 -0.00009 0.00009 0.00017 -0.00011 0.00001 -0.00008 0.00025 -0.00035 0.00010 -0.00030 0.00018 0.00004 0.00096 -0.00169 -0.00029 -0.00087 -0.00072 0.00297 0.00239 0.00254 0.00101 0.00189 -0.00237 -0.00149 -0.00073 -0.00061 -0.00064 -0.00010 -0.00103 -0.00159 -0.00079 -0.00235 -0.00155 -0.00098 -0.00034 -0.00081 -0.00101 -0.00037 -0.00083 -0.00125 -0.00061 -0.00108 0.00124 0.00120 0.00121 0.00149 0.00145 0.00146 0.00139 0.00135 0.00136 0.00094 -0.00183 0.00040 -0.00236 0.00097 -0.00180 -0.00015 -0.00017 -0.00032 -0.00016 -0.00018 -0.00033 -0.00030 -0.00032 -0.00047 2.63654 1.88143 2.36586 2.75846 2.65919 1.93193 2.80447 2.48091 2.65619 1.92535 1.92650 2.95934 2.92785 2.08937 2.09230 2.87537 2.09384 2.93623 2.09100 2.09331 2.09150 2.10355 1.91283 2.11432 2.05614 2.11086 2.13557 2.00492 2.08779 2.05910 1.92811 1.88661 1.92211 1.94063 1.91279 1.87271 1.98296 1.89449 1.90238 1.92529 1.87608 1.87990 1.99909 1.91186 1.89289 1.88534 1.90524 1.86492 2.04162 1.84831 1.91704 1.88940 1.91626 1.83915 2.23529 1.96763 2.08025 2.14081 1.94380 2.19813 -0.00827 3.10297 1.38241 -2.75207 -0.70906 -1.82423 0.32447 2.36749 -0.41274 2.73553 2.79594 -0.33898 -0.46421 -2.57073 1.73466 -0.25785 2.87669 3.03601 -0.09957 -0.64415 2.50346 -0.71260 -2.84433 1.39373 -2.83952 1.31194 -0.73319 1.40282 -0.72891 -2.77403 -0.71973 1.40135 -2.85238 1.37502 -2.78708 -0.75763 -2.84067 -0.71959 1.30986 2.97294 -0.20021 -1.12718 1.98285 0.91558 -2.25758 1.40187 -2.79660 -0.79738 -0.73368 1.35104 -2.93293 -2.75540 -0.67069 1.32854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000037 0.006228 0.001086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.445379e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 11 22 11 7 10 19 9 10 10 20 21 7 8 12 13 11 14 9 15 16 17 18 1.3952 0.9955 1.2519 1.4597 1.4073 1.0223 1.484 1.3128 1.4055 1.0188 1.0195 1.5663 1.5492 1.1057 1.1071 1.5218 1.108 1.5537 1.1065 1.1078 1.1068 1.1131 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 11 7 7 10 9 10 10 20 7 7 7 8 8 12 3 3 3 6 6 11 6 6 6 9 9 15 4 4 4 8 8 17 3 3 4 1 1 2 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 22 10 19 19 10 20 21 21 8 12 13 12 13 13 6 11 14 11 14 14 9 15 16 15 16 16 8 17 18 17 18 18 4 5 5 2 7 7 109.6248 121.1249 117.7984 120.9587 122.3741 114.8845 119.6327 117.9791 110.4629 108.0838 110.1328 111.1995 109.6099 107.2905 113.625 108.563 108.9994 110.3213 107.4666 107.6954 114.5301 109.5419 108.4691 108.0282 109.1573 106.8446 116.9812 105.8948 109.8286 108.261 109.793 105.3805 128.0584 112.7571 119.1837 122.6762 111.3613 125.9412 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 22 22 10 10 10 19 19 19 7 7 19 19 10 10 10 9 9 20 20 21 21 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 3 3 6 6 14 14 6 6 6 15 15 15 16 16 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 7 7 7 7 7 7 10 10 10 10 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 2 7 6 11 14 6 11 14 4 5 4 5 8 17 18 3 5 3 4 3 4 3 11 14 3 11 14 3 11 14 9 15 16 9 15 16 9 15 16 1 2 1 2 1 2 4 17 18 4 17 18 4 17 -0.529 177.8839 79.2232 -157.6327 -40.5845 -104.6905 18.4536 135.5018 -23.7058 156.626 160.3316 -19.3366 -26.555 -147.2567 99.4254 -14.768 164.8815 174.0413 -5.6594 -36.7725 143.5268 -40.7726 -162.9484 79.9012 -162.6346 75.1896 -41.9608 80.4473 -41.7285 -158.8788 -41.3085 80.2228 -163.4986 78.6977 -159.771 -43.4925 -162.8383 -41.307 74.9715 170.2832 -11.3668 -64.6055 113.7444 52.403 -129.2471 80.3296 -160.2241 -45.6684 -42.0274 77.4189 -168.0254 -157.8553 -38.4091 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13233 0.85941 0.95345 0.87208 1.04135 1.24753 1.17429 0.25012 0.49892 0.38504 1.13245 0.85922 0.97530 0.82614 1.23864 1.03662 1.13662 0.37337 0.33397 0.28933 1.15931 0.83099 0.83083 0.75832 0.94852 1.07612 1.03858 0.16735 0.33303 0.25269 1.15963 0.83053 0.87236 0.69310 1.08939 0.90417 0.96446 0.29678 -0.07541 0.30528 1.15927 0.83111 0.83610 0.76462 0.98085 0.94034 1.17921 0.17907 0.17716 0.54585 1.17428 0.81420 0.72517 0.61709 0.88819 0.87227 0.90878 0.12283 0.13616 0.17330 1.17433 0.81408 0.73182 0.59941 0.82685 0.83382 0.94315 -0.00050 0.02144 0.19260 1.17428 0.81424 0.72428 0.61222 0.85622 0.92037 0.89024 0.06967 0.21636 0.13456 1.17432 0.81425 0.73135 0.64238 0.92705 0.80662 0.90197 0.22481 0.11591 0.13359 1.17450 0.81447 0.78087 0.24394 0.82498 0.87124 0.80851 0.20640 -0.00476 0.18979 1.17461 0.81375 0.81128 0.22880 0.91243 0.74327 0.79917 0.13306 0.16279 0.08537 0.51234 0.26660 0.51181 0.25829 0.50285 0.21436 0.51128 0.26107 0.51311 0.27569 0.51145 0.26891 0.51232 0.29064 0.49214 0.19969 0.49569 0.19847 0.50115 0.20684 0.47151 0.14956 1.3361 -0.5980 0.6334 1.5950 -66.1375 -58.3161 -68.2734 -3.1658 4.9806 4.1948 -1.8952 5.9262 -4.0310 -3.1658 4.9806 4.1948 50.7400 18.2312 -3.1559 -16.6839 5.8862 24.2387 -2.6643 0.0886 9.5951 -0.7967 -1229.2854 -620.9176 -245.1624 -23.2573 126.5988 -30.8055 6.6061 32.4591 -21.8614 -320.7733 -304.1884 -158.3240 37.7303 -13.2110 0.9944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:8,6,9,7,11,10,5,4,3,1,2/CRV:5.3,6.3,8.2,11.1/rA:22OO1NN2NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s3s6;s6;s4s8;s3s4s5;s1s2s7;s6;s6;s7;s8;s8;s9;s9;s3;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323731 0.000000 3.656659 2.756373 0.000000 5.341034 5.122004 2.445810 0.000000 5.856447 4.719803 2.342259 2.344805 0.000000 2.972243 3.496685 2.533105 3.368532 4.609576 0.000000 2.410252 2.473773 1.459707 3.015367 3.678900 1.566320 0.000000 4.466282 4.719800 2.864751 2.590092 4.273776 1.549166 2.559272 0.000000 5.030581 5.326596 2.993899 1.484022 3.720926 2.610086 2.924504 1.553715 0.000000 4.833285 4.126903 1.407346 1.312801 1.405453 3.284468 2.497026 2.960224 2.451959 0.000000 1.395203 1.251868 2.420961 4.469073 4.634597 2.534742 1.521822 3.880003 4.437014 3.726237 0.000000 2.782933 4.018661 3.434975 4.020690 5.490847 1.105685 2.179693 2.204830 3.036214 4.123638 2.884189 0.000000 3.124611 3.344857 2.969950 4.204785 5.119603 1.107149 2.207467 2.185625 3.533558 3.927071 2.651984 1.782133 0.000000 2.594348 3.196983 2.100319 2.895479 3.859695 2.173172 1.107951 2.939636 2.798113 2.668999 2.137406 2.365714 3.073320 0.000000 5.015348 4.770298 2.792491 2.718624 3.941425 2.184269 2.967594 1.106506 2.168528 2.841495 4.186606 3.089603 2.406085 3.586211 0.000000 5.057634 5.587436 3.959658 3.481160 5.322720 2.171258 3.493627 1.107763 2.184217 4.029847 4.692892 2.425861 2.604594 3.793943 1.778168 0.000000 6.083340 6.394071 3.987115 2.080114 4.329252 3.514113 4.016330 2.171772 1.106758 3.247789 5.522818 3.861241 4.339057 3.884990 2.600160 2.366834 0.000000 4.720602 5.442982 3.430191 2.135909 4.334856 2.764914 2.975340 2.196458 1.113146 3.046801 4.396047 2.804896 3.832734 2.476842 3.086614 2.632566 1.765650 0.000000 3.886566 2.343971 1.022285 3.326417 2.537536 3.179662 2.137208 3.638000 3.954235 2.122709 2.506966 4.124179 3.302667 2.922947 3.350519 4.698744 4.898507 4.445417 0.000000 6.752528 5.729344 3.253019 2.486319 1.018848 5.305563 4.510662 4.721810 3.939105 2.053886 5.581427 6.150551 5.878593 4.572999 4.375900 5.687904 4.316246 4.585315 3.532646 0.000000 5.800968 4.437383 2.578523 3.198902 1.019450 5.062953 3.895336 4.995778 4.530778 2.105096 4.552452 5.918180 5.509430 4.074549 4.698582 6.083430 5.241726 5.017794 2.490597 1.746972 0.000000 0.995549 2.408255 4.379608 6.250637 6.546122 3.848767 3.280295 5.371415 6.001880 5.634876 1.967416 3.678214 3.804881 3.528168 5.840350 5.943965 7.058439 5.715087 4.420739 7.484995 6.376320 0.000000 1.6543856 0.8196811 0.6046366 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19965 LenC2= 3741 LenP2D= 13301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.55D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -548.969452565493 -549.059877640444 -0.090425074952 -549.146855937098 -0.086978296653 -548.518853150272 0.628002786825 -549.172185962570 -0.653332812298 -549.238750790535 -0.066564827965 -549.242730136731 -0.003979346195 -549.242829772369 -0.000099635638 -549.242841924959 -0.000012152590 -549.242843228149 -0.000001303190 -549.242850851527 -0.000007623378 -549.242850892792 -0.000000041264 -549.242850915765 -0.000000022973 -549.242850961308 -0.000000045543 -549.242850966235 -0.000000004927 -549.242850966339 -0.000000000104 -549.242850966343 -0.000000000004 -549.242850966352 -0.000000000009 -549.242850966 18 5.469714895288e+02 -2.570042003452e+03 8.308588409539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.25679947e-01 -2.35257365e-01 2.49201611e-01 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 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009882788 -0.008092854 0.027930127 0.017790832 0.028980351 -0.062408258 -0.017919526 -0.011347933 -0.001667004 -0.000861626 0.004560535 0.006710708 0.007222359 -0.009372504 0.007736303 0.007802974 -0.007742633 -0.006397506 0.003858032 0.006137939 0.009303481 -0.007244671 -0.006841236 -0.006216224 -0.011394895 -0.005552458 0.001165754 -0.000167711 0.018048479 -0.006413429 -0.022367231 -0.024390386 0.050097870 0.000173259 0.001925614 0.001693395 0.000603469 0.001854535 0.001380076 0.003723747 0.005023138 -0.016369911 -0.001265637 0.001203788 0.003182403 0.000777060 -0.000069330 0.000552819 0.007706737 0.001157681 0.000280562 -0.000193996 -0.001454240 -0.001377242 0.001685107 0.005199360 0.001469344 -0.007637278 -0.005462309 -0.004054904 0.009104171 0.005942989 -0.002696945 -0.001277965 0.000291476 -0.003901421 0.062408258 0.013463553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -549.257867208238 -549.257908302900 -0.000041094662 -549.257908036580 0.000000266320 -549.257908532412 -0.000000495832 -549.257908608033 -0.000000075621 -549.257908622300 -0.000000014266 -549.257908622732 -0.000000000433 -549.257908622863 -0.000000000130 -549.257908622880 -0.000000000018 -549.257908623 9 5.467251394040e+02 -2.568364413643e+03 8.302268474394e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827951 -18.785195 -14.007652 -13.994867 -13.948261 -10.053607 -9.986345 -9.963908 -9.909620 -9.905995 -9.892344 -1.035006 -0.955375 -0.888305 -0.811208 -0.777928 -0.720793 -0.667185 -0.613821 -0.578671 -0.528945 -0.521853 -0.494419 -0.463271 -0.445188 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5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13236 0.85937 0.95487 0.88790 1.00685 1.20702 1.23240 0.21364 0.43960 0.47275 1.13254 0.85916 0.97706 0.85493 1.28405 1.05060 1.04004 0.42809 0.27016 0.34079 1.15906 0.83130 0.81188 0.70899 0.95638 1.04557 1.13302 0.13791 0.28556 0.37024 1.15965 0.83054 0.87037 0.70767 1.07652 0.88682 0.98432 0.30702 -0.06289 0.31716 1.15914 0.83129 0.82354 0.74052 0.97850 0.94105 1.21471 0.20363 0.17044 0.56863 1.17433 0.81420 0.72821 0.62076 0.88871 0.84900 0.90972 0.12663 0.11571 0.17562 1.17431 0.81410 0.73359 0.57759 0.82216 0.85339 0.93861 -0.01482 0.01405 0.17093 1.17430 0.81425 0.72383 0.61992 0.84569 0.91798 0.89268 0.06543 0.20480 0.14478 1.17434 0.81425 0.73107 0.64303 0.92148 0.80810 0.89752 0.21833 0.12465 0.14200 1.17445 0.81452 0.77936 0.19509 0.83739 0.87270 0.81381 0.20708 -0.01219 0.17090 1.17468 0.81383 0.80899 0.25454 0.89377 0.78994 0.73678 0.13950 0.11319 0.15230 0.51308 0.26315 0.51379 0.27389 0.51008 0.20675 0.51153 0.25703 0.51299 0.28325 0.51613 0.26468 0.51336 0.29619 0.48606 0.18991 0.49013 0.18952 0.49574 0.21149 0.47173 0.14095 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 N N C C C C C C H H H H H H H H H H H -0.406759 -0.237424 -0.439919 -0.077180 -0.631454 -0.402889 -0.083903 -0.403645 -0.474768 0.146890 0.122478 0.223764 0.212317 0.283168 0.231446 0.203764 0.219186 0.190449 0.324034 0.320359 0.292771 0.387315 0.00000 8.81790412e-01 -4.72099348e-02 1.45879600e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2413 -0.1200 0.0371 2.2448 -64.1912 -59.1543 -68.1638 -5.3558 3.8590 3.2862 -0.3547 4.6821 -4.3274 -5.3558 3.8590 3.2862 63.1141 20.2302 -4.4407 -26.6845 1.2434 3.6057 6.3897 -1.7311 5.7819 2.7828 -1174.9258 -666.5689 -187.2640 -62.5014 83.1947 -45.7310 11.0006 28.1611 -7.0844 -352.6925 -296.7452 -162.4486 29.5389 -1.8117 5.9128 0 -549.2579086 8.929E-9 8.105E-5 -0.2637369,3.481062,-3.2173251,-3.9818815,2.8691011,2.4432306 C01 [X(C6H11N3O2)] 0.8817904 -0.0472099 0.014588 @ -0.000052260 -0.000038646 -0.000083612 0.000095293 0.000006322 -0.000137866 -0.000089032 -0.000020044 0.000035666 -0.000093274 -0.000020852 0.000037776 -0.000036148 0.000105673 -0.000091177 0.000110235 0.000129745 0.000110059 0.000124679 -0.000146821 -0.000149767 -0.000070733 -0.000062103 -0.000037997 0.000012593 0.000033286 -0.000021839 0.000241901 -0.000055814 0.000061573 -0.000226518 0.000026576 0.000330255 -0.000026271 0.000001202 -0.000015080 -0.000011335 0.000005560 -0.000039503 -0.000006614 0.000004804 0.000057490 0.000004825 0.000002722 -0.000003511 0.000024443 0.000008657 0.000014296 -0.000012607 -0.000021517 -0.000005132 -0.000005024 -0.000005003 0.000006458 -0.000011157 0.000025888 -0.000042805 -0.000000304 -0.000003136 -0.000018290 -0.000009447 -0.000008757 0.000016585 0.000036755 0.000032260 -0.000023580 146.0831 AuxInfo=1/0/N:8,6,9,7,11,10,5,4,3,1,2/CRV:5.3,6.3,8.2,11.1/rA:22OO1NN2NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s3s6;s6;s4s8;s3s4s5;s1s2s7;s6;s6;s7;s8;s8;s9;s9;s3;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000206956 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.0831 0 1 AuxInfo=1/0/N:8,6,9,7,11,10,5,4,3,1,2/CRV:5.3,6.3,8.2,11.1/rA:22OO1NN2NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s3s6;s6;s4s8;s3s4s5;s1s2s7;s6;s6;s7;s8;s8;s9;s9;s3;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27041.inp" -scrdir="/scratch/" chk=000206956-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000206956 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 14 14 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000081 0.016971 0.005527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.507986e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 642.1544987337 132 308 132 42 42 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 0 146.0831 AuxInfo=1/0/N:8,6,9,7,11,10,5,4,3,1,2/CRV:5.3,6.3,8.2,11.1/rA:22OO1NN2NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s3s6;s6;s4s8;s3s4s5;s1s2s7;s6;s6;s7;s8;s8;s9;s9;s3;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323731 0.000000 3.656658 2.756372 0.000000 5.341034 5.122004 2.445810 0.000000 5.856447 4.719803 2.342260 2.344805 0.000000 2.972243 3.496685 2.533105 3.368532 4.609577 0.000000 2.410251 2.473773 1.459707 3.015367 3.678901 1.566320 0.000000 4.466283 4.719800 2.864751 2.590092 4.273776 1.549166 2.559272 0.000000 5.030581 5.326595 2.993899 1.484022 3.720926 2.610086 2.924504 1.553715 0.000000 4.833285 4.126902 1.407347 1.312801 1.405454 3.284468 2.497026 2.960224 2.451959 0.000000 1.395203 1.251868 2.420960 4.469073 4.634597 2.534742 1.521822 3.880003 4.437014 3.726236 0.000000 2.782933 4.018661 3.434975 4.020691 5.490848 1.105686 2.179693 2.204830 3.036215 4.123638 2.884189 0.000000 3.124611 3.344856 2.969949 4.204786 5.119603 1.107149 2.207467 2.185626 3.533558 3.927070 2.651984 1.782134 0.000000 2.594348 3.196982 2.100319 2.895480 3.859696 2.173172 1.107951 2.939637 2.798113 2.668999 2.137405 2.365715 3.073321 0.000000 5.015348 4.770298 2.792491 2.718623 3.941425 2.184269 2.967594 1.106506 2.168529 2.841495 4.186606 3.089604 2.406086 3.586212 0.000000 5.057635 5.587436 3.959658 3.481160 5.322720 2.171258 3.493627 1.107764 2.184217 4.029847 4.692892 2.425861 2.604595 3.793944 1.778168 0.000000 6.083340 6.394071 3.987115 2.080114 4.329252 3.514112 4.016330 2.171771 1.106758 3.247789 5.522817 3.861241 4.339057 3.884990 2.600160 2.366833 0.000000 4.720603 5.442982 3.430191 2.135909 4.334856 2.764914 2.975340 2.196458 1.113145 3.046800 4.396047 2.804896 3.832735 2.476843 3.086614 2.632566 1.765650 0.000000 3.886566 2.343971 1.022285 3.326417 2.537537 3.179662 2.137208 3.638000 3.954235 2.122709 2.506966 4.124179 3.302667 2.922947 3.350520 4.698744 4.898507 4.445417 0.000000 6.752528 5.729343 3.253019 2.486319 1.018847 5.305563 4.510663 4.721810 3.939105 2.053886 5.581426 6.150551 5.878593 4.572999 4.375900 5.687904 4.316247 4.585315 3.532646 0.000000 5.800967 4.437382 2.578523 3.198902 1.019450 5.062953 3.895336 4.995778 4.530777 2.105096 4.552451 5.918180 5.509430 4.074548 4.698582 6.083430 5.241726 5.017793 2.490596 1.746971 0.000000 0.995549 2.408255 4.379608 6.250637 6.546123 3.848767 3.280295 5.371416 6.001880 5.634875 1.967416 3.678214 3.804881 3.528168 5.840350 5.943965 7.058439 5.715087 4.420739 7.484995 6.376320 0.000000 C6H11N3O2 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 0 146.0831 AuxInfo=1/0/N:8,6,9,7,11,10,5,4,3,1,2/CRV:5.3,6.3,8.2,11.1/rA:22OO1NN2NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s3s6;s6;s4s8;s3s4s5;s1s2s7;s6;s6;s7;s8;s8;s9;s9;s3;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6543855 0.8196811 0.6046366 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19965 LenC2= 3741 LenP2D= 13301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.55D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -548.980167335746 -549.067719036326 -0.087551700580 -549.146639452481 -0.078920416155 -548.532434816298 0.614204636182 -549.195038850166 -0.662604033867 -549.250689646236 -0.055650796070 -549.257434833095 -0.006745186859 -549.257683416582 -0.000248583487 -549.257696693123 -0.000013276542 -549.257913802938 -0.000217109814 -549.257913967416 -0.000000164478 -549.257914096167 -0.000000128751 -549.257914168353 -0.000000072187 -549.257914211205 -0.000000042851 -549.257914211666 -0.000000000461 -549.257914211801 -0.000000000135 -549.257914211832 -0.000000000031 -549.257914211820 0.000000000012 -549.257914212 18 5.467251327686e+02 -2.568364328594e+03 8.302267828805e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 402653184 MDV= 364049484 LenX= 364049484 LenY= 364031619 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713804. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.48D-15 1.45D-09 XBig12= 1.44D+02 4.58D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.48D-15 1.45D-09 XBig12= 4.98D+01 2.73D+00. 66 vectors produced by pass 2 Test12= 5.48D-15 1.45D-09 XBig12= 7.61D-02 3.69D-02. 66 vectors produced by pass 3 Test12= 5.48D-15 1.45D-09 XBig12= 4.64D-05 6.12D-04. 43 vectors produced by pass 4 Test12= 5.48D-15 1.45D-09 XBig12= 4.99D-09 6.67D-06. 3 vectors produced by pass 5 Test12= 5.48D-15 1.45D-09 XBig12= 4.30D-13 7.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 310 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.805 -2.109 103.283 -1.842 7.474 64.334 157.574 -13.950 188.979 -9.063 35.743 116.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT656.500S 2017-11-14T06:20:12.000+01:00 -18.82795 -18.78520 -14.00765 -13.99486 -13.94826 -10.05361 -9.98634 -9.96391 -9.90962 -9.90600 -9.89234 -1.03501 -0.95538 -0.88830 -0.81121 -0.77793 -0.72079 -0.66719 -0.61382 -0.57867 -0.52895 -0.52185 -0.49442 -0.46327 -0.44519 -0.42987 -0.41621 -0.40913 -0.40500 -0.38535 -0.37048 -0.35746 -0.33992 -0.32712 -0.30831 -0.29885 -0.29329 -0.28782 -0.25169 -0.20601 -0.17769 -0.17011 -0.06646 0.01527 0.02513 0.06227 0.08549 0.09236 0.10255 0.12059 0.12206 0.13554 0.14130 0.14476 0.15651 0.16354 0.17329 0.18776 0.20062 0.21798 0.23235 0.23896 0.24225 0.27392 0.27510 0.28238 0.29185 0.30513 0.31471 0.32318 0.34442 0.36941 0.37710 0.38803 0.39394 0.40689 0.42276 0.42821 0.44787 0.47072 0.47744 0.48362 0.49983 0.51039 0.55010 0.58020 0.58754 0.59617 0.62589 0.65073 0.67125 0.67723 0.70123 0.72977 0.75291 0.79986 0.80164 0.82822 0.84715 0.86192 0.90182 0.92046 0.93241 0.94648 0.99110 1.00106 1.02595 1.05436 1.09015 1.10429 1.11832 1.14100 1.18883 1.23580 1.25901 1.34704 1.41659 1.49957 1.58202 1.59775 1.67602 22.37183 22.43428 22.53479 22.60980 22.61952 22.67571 31.45426 31.52696 31.58060 41.44200 41.50807 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 N N C C C C C C H H H H H H H H H H H -0.406753 -0.237410 -0.439865 -0.077212 -0.631455 -0.403018 -0.083878 -0.403603 -0.474681 0.146884 0.122442 0.223793 0.212334 0.283174 0.231432 0.203756 0.219166 0.190426 0.324035 0.320354 0.292766 0.387313 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N C C C C C C -0.019441 -0.237410 -0.115830 -0.077212 -0.018335 0.033109 0.199296 0.031585 -0.065089 0.146884 0.122442 0.00000 -8.81722741e-01 -2.92318189e-02 -4.23457259e-02 1.03805154e+02 -2.10883529e+00 1.03282675e+02 -1.84177119e+00 7.47364237e+00 6.43336358e+01 -8.2800 -0.0006 -0.0006 -0.0004 7.3007 11.9468 58.8481 98.5604 116.3792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.8384 98.4812 116.3501 164.9168 193.8435 257.5661 288.4989 329.2696 359.5719 388.8218 418.9925 440.5384 488.6681 539.4162 553.0265 579.1064 598.2139 635.4562 675.9071 688.6405 781.3232 828.4271 889.9475 892.4207 935.1446 962.9051 1019.7694 1063.6642 1073.3853 1082.3276 1149.2368 1159.9943 1205.3944 1218.8814 1251.3340 1263.5618 1288.4959 1311.9394 1330.0063 1346.3735 1354.4493 1369.0762 1456.0766 1465.8076 1473.6777 1483.1035 1598.1947 1649.9683 1662.2062 2933.2563 2982.3964 2992.5173 2996.4845 3012.2018 3040.9403 3065.5827 3516.3285 3518.4506 3533.5597 3671.3637 9.4250 3.3544 4.6981 4.1992 2.8697 3.5566 2.7778 2.8515 4.8022 3.4469 1.1281 1.8875 1.5547 2.4606 1.4434 1.7899 1.8087 3.4197 5.3065 3.3462 2.8857 2.4337 2.8003 2.9779 2.1967 2.7114 2.1348 2.0278 2.2221 2.1295 1.8851 2.0212 1.9049 1.3285 1.3318 1.3546 1.6670 1.4464 1.2832 1.3320 1.2993 2.1640 1.0799 1.4160 1.3134 1.2520 1.2219 7.2928 5.4275 1.0703 1.0624 1.0807 1.0661 1.0869 1.1017 1.1026 1.0641 1.0459 1.0762 1.1021 0.0192 0.0192 0.0375 0.0673 0.0635 0.1390 0.1362 0.1822 0.3658 0.3070 0.1167 0.2158 0.2187 0.4218 0.2601 0.3537 0.3814 0.8136 1.4283 0.9349 1.0379 0.9841 1.3067 1.3973 1.1318 1.4812 1.3080 1.3517 1.5084 1.4698 1.4669 1.6024 1.6307 1.1628 1.2287 1.2742 1.6306 1.4668 1.3373 1.4226 1.4044 2.3898 1.3490 1.7925 1.6806 1.6225 1.8388 11.6976 8.8353 5.4255 5.5679 5.7022 5.6398 5.8103 6.0024 6.1050 7.7523 7.6288 7.9170 8.7522 0.4789 3.2612 1.0915 5.1371 12.5827 6.8639 4.0473 10.9011 8.5060 6.4943 90.0227 101.9340 43.8649 18.5558 173.9054 117.2045 57.7108 8.9636 35.8054 55.9658 8.4601 18.3897 7.8789 12.3991 14.4662 6.0029 60.3156 98.3439 103.1547 27.5168 2.2204 3.5773 2.1698 15.1993 3.4139 4.4272 17.9528 47.3318 10.7622 10.8044 14.2948 106.0591 11.4117 161.3423 48.0328 50.8963 76.6916 532.6954 68.9532 67.5447 15.6509 13.4520 37.6104 76.5963 13.3839 49.6841 32.7509 21.6766 35.8061 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