Gaussian 09 GINC-KIMIK2031 CBGUSER 000034222 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 146.12439999999998 0 1 AuxInfo=1/0/N:10,11,9,7,6,8,12,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s5;s4;s6s7;s4;s5;s1s8;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15179.inp" -scrdir="/scratch/" chk=000034222.chk nprocshared=4 mem=7GB #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 000034222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 3 12 3 4 6 5 8 10 7 11 9 13 9 14 12 15 16 17 18 19 20 21 22 23 1.3466 1.3527 1.4107 1.4014 1.4052 1.392 1.3875 1.4966 1.3971 1.4977 1.3919 1.0867 1.3894 1.0868 1.3803 1.0844 1.0857 1.095 1.0959 1.0951 1.0955 1.0951 1.0951 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 3 3 3 4 1 1 2 2 2 8 3 3 7 2 2 9 5 5 9 4 4 12 6 6 7 4 4 4 17 17 18 5 5 5 20 20 21 1 1 8 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 4 6 6 2 5 5 8 10 10 7 11 11 9 13 13 9 14 14 12 15 15 7 16 16 17 18 19 18 19 19 20 21 22 21 22 22 8 23 23 118.2232 118.0875 120.3295 121.5831 121.8414 120.0959 118.0627 120.2009 122.2071 117.592 121.6219 120.3662 118.0119 120.3996 121.9261 117.6744 120.0113 120.9642 119.0245 117.5338 122.2569 120.2092 119.5751 120.2007 120.2242 110.6023 111.9146 110.5964 106.9708 109.6434 106.9773 112.0343 110.3547 110.3556 107.3613 107.3587 109.2629 124.1132 115.0544 120.8324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 12 12 3 3 4 4 6 6 3 3 6 6 3 3 4 4 1 1 2 2 2 2 10 10 2 2 2 8 8 8 3 3 11 11 3 3 3 7 7 7 2 2 13 13 5 5 14 14 4 4 15 15 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 3 12 12 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 8 8 8 8 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 12 12 12 12 2 5 8 23 1 5 1 5 8 10 8 10 9 13 9 13 7 11 7 11 12 15 12 15 17 18 19 17 18 19 9 14 9 14 20 21 22 20 21 22 7 16 7 16 6 16 6 16 1 23 1 23 0.0097 179.9903 0.0003 179.9955 -0.0144 -179.9953 179.9947 0.0137 0.0092 179.973 180.0 -0.0362 -0.0094 179.9968 180.0 0.0062 -179.9952 -0.0391 -0.0139 179.9422 0.0 179.9875 -179.9654 0.0221 60.8182 179.9844 -60.8451 -119.2171 -0.0509 119.1196 0.0096 179.9925 -179.9476 0.0354 179.89 -60.5392 60.3219 -0.1523 119.4185 -119.7204 0.0047 -179.9878 179.9988 0.0063 -0.0047 179.9878 -179.988 0.0045 -0.0051 180.0 -179.9929 0.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4289 LenP2D= 15337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.95D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00796 0.00811 0.01593 0.01617 0.02041 0.02054 0.02102 0.02123 0.02151 0.02181 0.02188 0.02213 0.02238 0.02297 0.02338 0.02342 0.07168 0.07217 0.07234 0.07268 0.14131 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16033 0.16126 0.16597 0.21651 0.22143 0.22753 0.23647 0.24593 0.24978 0.25002 0.25272 0.32557 0.33015 0.34154 0.34227 0.34231 0.34233 0.34242 0.34442 0.35134 0.35200 0.35329 0.35386 0.35504 0.36899 0.40393 0.42298 0.44286 0.45356 0.45869 0.47017 0.47548 0.48921 0.52398 0.53418 RFO step: Lambda=-2.74197253D-06. 1 2 0.00047206 0.00000021 0.00000020 0.00000013 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 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.62817 2.54299 2.74651 2.73159 2.70749 2.73088 2.64683 2.86371 2.64850 2.85990 2.63734 2.06953 2.70009 2.07212 2.70028 2.07023 2.07093 2.09078 2.08356 2.09079 2.08576 2.08712 2.08705 2.07329 2.05028 2.06480 2.07602 2.14236 2.13667 2.04914 2.09737 2.05376 2.11574 2.11369 2.06768 2.09021 2.12529 2.09855 2.09027 2.09437 2.12248 2.07864 2.08207 2.09781 2.10156 2.08381 2.10428 2.09531 2.08360 1.94418 1.93601 1.94416 1.88452 1.86749 1.88452 1.93754 1.93539 1.93543 1.90350 1.90368 1.84573 2.16305 2.02761 2.09253 0.00001 3.14156 0.00001 3.14158 -0.00003 -3.14158 3.14154 -0.00001 0.00003 3.14158 -3.14153 0.00001 0.00000 -3.14155 3.14157 0.00002 -3.14156 -0.00006 0.00000 3.14149 -0.00002 3.14158 -3.14157 0.00003 1.04158 3.14135 -1.04210 -2.10006 -0.00029 2.09945 0.00003 -3.14158 -3.14146 0.00011 3.14013 -1.02413 1.02096 -0.00156 2.11736 -2.12073 0.00002 -3.14159 3.14158 -0.00004 -0.00004 3.14158 3.14157 0.00000 0.00000 -3.14157 3.14158 0.00001 0.00051 -0.00025 -0.00085 0.00020 0.00007 -0.00017 -0.00018 -0.00009 0.00003 -0.00010 0.00004 -0.00008 -0.00001 -0.00007 0.00014 -0.00010 -0.00005 -0.00004 -0.00002 -0.00004 -0.00005 -0.00002 -0.00001 0.00000 -0.00003 0.00011 0.00012 -0.00023 -0.00003 -0.00008 0.00012 0.00005 -0.00001 -0.00003 0.00001 0.00011 -0.00013 -0.00009 0.00013 -0.00003 -0.00010 0.00014 -0.00004 -0.00013 0.00020 -0.00007 -0.00006 0.00006 -0.00001 -0.00002 0.00007 -0.00002 -0.00006 0.00008 -0.00006 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00006 0.00004 0.00001 -0.00005 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 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00072 -0.00045 -0.00085 0.00043 0.00014 0.00041 -0.00055 -0.00014 -0.00025 -0.00024 -0.00039 0.00001 -0.00004 0.00004 0.00024 0.00001 -0.00005 -0.00002 -0.00013 -0.00002 -0.00018 -0.00002 -0.00002 -0.00001 -0.00029 0.00011 -0.00019 0.00007 0.00010 -0.00050 0.00041 -0.00015 -0.00040 0.00056 -0.00041 -0.00019 0.00059 0.00005 -0.00051 0.00045 0.00010 0.00018 -0.00028 0.00009 0.00020 -0.00029 0.00003 0.00038 -0.00041 -0.00007 0.00026 -0.00006 0.00010 -0.00032 0.00009 0.00019 -0.00010 -0.00011 0.00030 0.00030 -0.00059 0.00015 0.00054 -0.00068 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00023 0.00002 0.00027 -0.00023 0.00001 0.00027 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00049 -0.00039 0.00004 0.00048 -0.00039 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00069 -0.00023 -0.00164 0.00032 0.00013 -0.00055 -0.00012 -0.00028 0.00021 -0.00024 0.00036 -0.00022 0.00013 -0.00018 0.00031 -0.00025 -0.00007 -0.00007 0.00007 -0.00008 -0.00002 -0.00002 0.00000 0.00004 0.00000 0.00035 0.00046 -0.00082 -0.00018 0.00002 0.00015 0.00019 0.00014 -0.00033 0.00016 0.00056 -0.00073 -0.00042 0.00090 -0.00048 -0.00034 0.00060 -0.00026 -0.00058 0.00105 -0.00047 -0.00002 0.00006 -0.00005 0.00001 0.00005 0.00000 -0.00055 0.00103 -0.00055 0.00009 0.00014 0.00016 -0.00067 -0.00070 0.00099 0.00022 -0.00019 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00004 0.00001 0.00003 -0.00004 -0.00002 0.00070 0.00004 -0.00061 0.00075 0.00009 -0.00057 0.00000 0.00003 -0.00005 -0.00002 0.00018 -0.00051 0.00091 0.00023 -0.00046 0.00096 -0.00004 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00141 -0.00069 -0.00249 0.00075 0.00027 -0.00014 -0.00067 -0.00042 -0.00004 -0.00048 -0.00003 -0.00021 0.00009 -0.00014 0.00055 -0.00023 -0.00013 -0.00010 -0.00006 -0.00010 -0.00020 -0.00004 -0.00002 0.00004 -0.00030 0.00047 0.00027 -0.00074 -0.00008 -0.00048 0.00056 0.00003 -0.00026 0.00022 -0.00024 0.00038 -0.00014 -0.00037 0.00039 -0.00003 -0.00024 0.00078 -0.00054 -0.00049 0.00125 -0.00075 0.00002 0.00044 -0.00046 -0.00006 0.00031 -0.00006 -0.00046 0.00070 -0.00045 0.00028 0.00003 0.00004 -0.00037 -0.00040 0.00040 0.00037 0.00035 -0.00072 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00004 0.00000 0.00002 -0.00003 -0.00002 0.00047 0.00006 -0.00034 0.00051 0.00011 -0.00030 -0.00001 0.00001 -0.00005 -0.00003 0.00023 -0.00002 0.00052 0.00027 0.00002 0.00056 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 2.62958 2.54230 2.74401 2.73234 2.70776 2.73074 2.64617 2.86329 2.64846 2.85942 2.63731 2.06931 2.70018 2.07198 2.70084 2.07000 2.07080 2.09068 2.08350 2.09068 2.08557 2.08709 2.08703 2.07333 2.04998 2.06527 2.07630 2.14162 2.13659 2.04866 2.09793 2.05379 2.11548 2.11391 2.06744 2.09059 2.12516 2.09818 2.09067 2.09434 2.12223 2.07942 2.08154 2.09732 2.10280 2.08306 2.10429 2.09575 2.08314 1.94412 1.93633 1.94410 1.88407 1.86819 1.88406 1.93781 1.93543 1.93547 1.90313 1.90328 1.84613 2.16342 2.02796 2.09181 0.00001 3.14158 -0.00001 3.14159 -0.00001 -3.14159 3.14156 -0.00002 0.00002 -3.14158 -3.14155 0.00003 0.00002 -3.14157 3.14159 0.00000 -3.14158 -0.00004 0.00000 3.14153 -0.00001 -3.14159 3.14158 0.00001 1.04205 3.14141 -1.04243 -2.09955 -0.00019 2.09915 0.00002 -3.14157 -3.14151 0.00009 3.14037 -1.02415 1.02149 -0.00129 2.11738 -2.12017 0.00000 3.14158 3.14158 -0.00002 -0.00002 3.14158 3.14157 -0.00002 0.00001 -3.14158 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000849 0.000116 0.001656 0.000472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.522200e-06 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 1 2 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 3 12 3 4 6 5 8 10 7 11 9 13 9 14 12 15 16 17 18 19 20 21 22 23 1.3908 1.3457 1.4534 1.4455 1.4327 1.4451 1.4006 1.5154 1.4015 1.5134 1.3956 1.0951 1.4288 1.0965 1.4289 1.0955 1.0959 1.1064 1.1026 1.1064 1.1037 1.1045 1.1044 1.0971 -DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 A40 3 3 3 4 1 1 2 2 2 8 3 3 7 2 2 9 5 5 9 4 4 12 6 6 7 4 4 4 17 17 18 5 5 5 20 20 21 1 1 8 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 4 6 6 2 5 5 8 10 10 7 11 11 9 13 13 9 14 14 12 15 15 7 16 16 17 18 19 18 19 19 20 21 22 21 22 22 8 23 23 117.4722 118.3043 118.9473 122.7484 122.4223 117.4072 120.1705 117.6718 121.2229 121.1054 118.4693 119.7605 121.7702 120.2378 119.7638 119.9984 121.6089 119.0972 119.2939 120.1959 120.4103 119.3938 120.5662 120.0523 119.3814 111.3931 110.9254 111.3922 107.9752 106.9992 107.9748 111.0126 110.8898 110.8918 109.0628 109.073 105.7527 123.9335 116.1734 119.8931 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 12 12 3 3 4 4 6 6 3 3 6 6 3 3 4 4 1 1 2 2 2 2 10 10 2 2 2 8 8 8 3 3 11 11 3 3 3 7 7 7 2 2 13 13 5 5 14 14 4 4 15 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 3 12 12 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 8 8 8 8 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 12 12 12 2 5 8 23 1 5 1 5 8 10 8 10 9 13 9 13 7 11 7 11 12 15 12 15 17 18 19 17 18 19 9 14 9 14 20 21 22 20 21 22 7 16 7 16 6 16 6 16 1 23 1 0.0003 179.9982 0.0006 179.9994 -0.0017 -179.9994 179.997 -0.0007 0.002 -180.0006 -179.9967 0.0007 0.0001 -179.9978 179.9988 0.0009 -179.9979 -0.0037 -0.0001 179.9942 -0.0011 -180.0007 180.0015 0.002 59.6784 179.986 -59.7077 -120.3244 -0.0168 120.2896 0.0015 -179.9993 -179.9927 0.0065 179.9165 -58.6783 58.4969 -0.0894 121.3158 -121.509 0.0012 180.0001 179.9991 -0.002 -0.0021 179.999 179.9987 -0.0002 -0.0002 -179.9989 179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 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0.51664 0.27253 0.51034 0.24788 0.51031 0.24782 0.52291 0.23195 1.2416 -2.1209 0.0021 2.4576 -59.0149 -68.6312 -73.8221 1.4258 -0.0014 -0.0002 8.1412 -1.4752 -6.6660 1.4258 -0.0014 -0.0002 3.6994 -15.7272 -0.0017 5.6642 1.4809 0.0039 0.4456 3.0683 -0.0055 -0.0027 -1439.9740 -937.5738 -92.4180 57.4915 0.0127 68.6836 -0.0187 -0.0097 0.0054 -390.1613 -295.4637 -182.3384 0.0047 -0.0047 -2.0749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:10,11,9,7,6,8,12,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s5;s4;s6s7;s4;s5;s1s8;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.492802 0.000000 1.390767 1.453389 0.000000 2.886134 1.445496 2.488789 0.000000 2.423406 2.512339 1.445120 3.816961 0.000000 3.776297 1.432741 2.486121 2.526430 2.873126 0.000000 3.696733 2.843752 2.446138 4.288436 1.401526 2.453048 0.000000 2.449401 2.435520 2.785369 1.400644 4.230327 3.771329 5.063496 0.000000 4.229892 2.452432 2.839777 3.791488 2.470822 1.395620 1.428828 4.886476 0.000000 4.401405 2.580100 3.893684 1.515410 5.091863 3.007454 5.265501 2.539950 4.402986 0.000000 2.837621 3.895173 2.559280 5.047438 1.513393 4.386503 2.547188 5.138665 3.866988 6.435339 0.000000 1.345692 2.790996 2.339204 2.452937 3.646904 4.221254 4.784840 1.428929 5.020599 3.851847 4.182928 0.000000 4.676573 2.193157 3.481525 2.771050 3.968208 1.095146 3.445943 4.155889 2.162275 2.651133 5.481599 4.897649 0.000000 4.578799 3.940119 3.442328 5.384940 2.159003 3.436984 1.096518 6.132965 2.185652 6.333729 2.751259 5.757193 4.338691 0.000000 3.416956 3.442219 3.879385 2.171496 5.323824 4.686406 6.145099 1.095520 5.887458 2.760692 6.185697 2.186012 4.899627 7.220335 0.000000 5.325328 3.447826 3.935509 4.685475 3.451365 2.163469 2.186091 5.874918 1.095891 5.049495 4.732451 6.097713 2.491978 2.503011 6.832770 0.000000 4.919264 2.902274 4.263288 2.178009 5.321593 2.994076 5.319507 3.275693 4.327164 1.106391 6.716919 4.499468 2.447855 6.340383 3.532722 4.839638 0.000000 4.894361 3.493173 4.657989 2.169245 5.964755 4.092270 6.276093 2.638232 5.485357 1.102571 7.216213 4.064185 3.743884 7.358607 2.394901 6.151753 1.786809 0.000000 4.919226 2.902457 4.263394 2.178002 5.321774 2.994439 5.319795 3.275490 4.327524 1.106397 6.717014 4.499306 2.448299 6.340689 3.532407 4.840047 1.778755 1.786808 0.000000 3.928417 4.681164 3.481238 5.948568 2.169449 4.895411 2.651991 6.169955 4.078939 7.259560 1.103737 5.273877 5.968449 2.391244 7.234454 4.747976 7.464792 8.111161 7.465297 0.000000 2.799210 4.235169 2.860222 5.234786 2.168452 4.888594 3.280133 5.144825 4.510599 6.666099 1.104457 4.068329 5.964522 3.528120 6.134260 5.407055 7.112029 7.364274 6.888079 1.798427 0.000000 2.796766 4.234408 2.859014 5.233502 2.168450 4.888694 3.281206 5.142869 4.511445 6.665097 1.104420 4.065874 5.964651 3.529859 6.132179 5.408285 6.887548 7.362910 7.111154 1.798511 1.761214 0.000000 2.077753 3.888089 3.320993 3.443348 4.500277 5.317846 5.737596 2.192766 6.081412 4.730672 4.752494 1.097140 5.984136 6.652295 2.513419 7.166327 5.405691 4.749906 5.405467 5.855532 4.492394 4.489579 0.000000 1.4942298 0.9092976 0.5693154 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4279 LenP2D= 15209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.27D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -479.662643259577 -479.740844096834 -0.078200837257 -479.854287187145 -0.113443090312 -479.853549692438 0.000737494707 -479.863063662650 -0.009513970211 -479.863588749785 -0.000525087135 -479.863646265596 -0.000057515811 -479.863653180009 -0.000006914413 -479.863765470520 -0.000112290512 -479.863765679154 -0.000000208634 -479.863765672675 0.000000006479 -479.863765720337 -0.000000047661 -479.863765724863 -0.000000004526 -479.863765725021 -0.000000000158 -479.863765725053 -0.000000000033 -479.863765725064 -0.000000000010 -479.863765725 16 4.782905900029e+02 -2.419711608960e+03 8.090747446240e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.88469246e-01 -8.34423308e-01 8.32939688e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.013002420 0.036702528 0.000002654 0.006353660 -0.015823133 -0.000047814 0.005689937 -0.009800793 0.000011193 0.036535255 -0.006595469 0.000047649 -0.050205522 0.003965476 0.000039022 -0.010178026 -0.020538518 0.000013729 -0.005742591 0.013985343 0.000003053 0.009336842 -0.012223883 0.000003398 0.014882764 -0.019704082 -0.000006759 0.003528789 -0.004369845 0.000017021 -0.003961962 0.003965369 -0.000101987 -0.028012011 0.030126528 -0.000018908 0.006334776 -0.002216345 0.000002953 -0.005899400 0.003229761 -0.000001687 0.006300507 -0.000949217 -0.000003388 -0.002176901 -0.006501633 -0.000006607 -0.001314700 -0.007815287 -0.003279100 0.003526700 0.003114752 0.000004764 -0.001302483 -0.007768264 0.003240055 -0.004816400 -0.003927250 -0.000001359 0.002581443 0.007622433 0.001647768 0.002579502 0.007611331 -0.001569343 0.002957400 0.007910195 0.000003694 0.050205522 0.011915250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -479.878830821887 -479.878868139847 -0.000037317959 -479.878859187433 0.000008952414 -479.878869703174 -0.000010515741 -479.878870046186 -0.000000343012 -479.878870062949 -0.000000016762 -479.878870067315 -0.000000004366 -479.878870067633 -0.000000000318 -479.878870067649 -0.000000000016 -479.878870067644 0.000000000005 -479.878870068 10 4.773743556959e+02 -2.394931471109e+03 7.972482159878e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 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 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 -13.991064 -9.936454 -9.933247 -9.932458 -9.920600 -9.915131 -9.910307 -9.909957 -9.907502 -9.905018 -9.902801 -9.879955 -0.860571 -0.772309 -0.748656 -0.691697 -0.679180 -0.644875 -0.615037 -0.569549 -0.565032 -0.507874 -0.469484 -0.460984 -0.443698 -0.410242 -0.388930 -0.384045 -0.374666 -0.368950 -0.367850 -0.350380 -0.342956 -0.336601 -0.328825 -0.308225 -0.299601 -0.298110 -0.255345 -0.227683 -0.200987 -0.198172 -0.080555 -0.047130 -0.011838 0.040298 0.083818 0.099936 0.107153 0.118693 0.128888 0.133544 0.141229 0.145546 0.150966 0.160318 0.164134 0.169119 0.172381 0.187690 0.195794 0.213169 0.236415 0.238498 0.250468 0.251814 0.256967 0.262214 0.286198 0.291291 0.295017 0.299231 0.300205 0.308371 0.333146 0.342780 0.360440 0.362394 0.369848 0.375691 0.377657 0.389735 0.397655 0.399006 0.399281 0.415051 0.428230 0.441046 0.444871 0.467714 0.476295 0.502576 0.509945 0.539460 0.565724 0.583744 0.594081 0.611837 0.633701 0.645573 0.679712 0.680791 0.697325 0.737579 0.777218 0.783141 0.847099 0.874973 0.895594 0.920338 0.959339 0.963536 0.980420 1.005675 1.011104 1.060913 1.076215 1.085136 1.095284 1.130918 1.149486 1.160198 1.185000 1.215196 1.242852 1.311414 1.348535 1.381200 1.441943 1.494016 22.295440 22.488853 22.544646 22.572870 22.621505 22.626042 22.656007 22.678229 22.707794 22.747035 22.789367 31.554517 22.045695 15.953339 15.955039 15.955533 15.953065 15.955031 15.953946 15.955343 15.954257 15.954825 15.955685 15.955809 1.804077 1.574761 1.554316 1.562638 1.664280 1.510738 1.491695 1.562831 1.463654 1.522941 1.479709 1.238995 1.200354 1.202610 0.915252 1.385884 1.395021 1.208316 0.951299 1.364897 1.217852 1.061142 1.234304 1.457487 1.069032 1.481765 1.229694 1.182208 1.268023 1.883837 1.505504 1.442263 1.577940 1.633864 1.140500 1.152557 1.133361 1.079523 1.899812 1.064567 1.198167 1.267540 1.216474 1.127060 0.929939 1.148000 1.204644 0.866893 1.325862 1.219778 1.271223 1.313298 1.437288 1.139783 1.452312 1.180344 1.542844 1.396363 1.427598 1.595596 1.297701 1.629946 1.844798 1.771340 1.465595 2.475931 1.866910 1.784758 1.392699 2.177704 1.912058 2.185309 1.402156 2.086512 1.532775 2.255402 1.519406 2.129838 2.227246 2.592172 1.561891 1.580622 2.422548 2.188200 2.811921 2.415982 3.097896 2.628800 2.502764 2.004468 2.637939 2.304703 2.273650 2.041724 2.589149 2.642026 2.962663 3.048500 2.958960 2.941497 2.946923 2.803728 2.775942 2.524369 2.754180 2.522461 2.677599 2.730632 2.813271 2.596831 2.873316 2.891030 2.794576 2.670780 2.680639 3.108767 2.864180 3.825379 57.411543 57.407539 57.409305 57.409720 57.395908 57.399721 57.397034 57.397841 57.398488 57.391948 57.379578 80.069441 4.773743556959D+02 PT477.700S Tue May 2 06:25:09 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C C C C C C C C C C H H H H H H H H H H H 0.002289 0.251678 -0.185913 0.359044 0.434431 -0.404631 -0.442710 -0.357782 -0.255797 -0.819855 -0.803061 -0.389737 0.246058 0.245561 0.241747 0.233009 0.236449 0.233146 0.236464 0.210824 0.241782 0.241865 0.245140 0.00000 -9.91513 -9.91031 -9.90996 -9.90750 -9.90502 -9.90280 -9.87995 -0.86057 -0.77231 -0.74866 -0.69170 -0.67918 -0.64487 -0.61504 -0.56955 -0.56503 -0.50787 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-0.82632 -0.68529 0.19928 0.02112 0.20924 -1.33000 0.00032 -0.15563 0.00235 1.32474 -1.22145 1.19463 1.80002 -1.65766 -0.99588 0.83808 0.78353 -0.20082 1.94277 -1.03566 -2.22621 -0.06002 -0.05502 -0.07450 -0.00407 -0.03142 -0.03040 -0.04705 -0.06096 0.03566 0.01941 0.00329 -0.08772 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S 1.15977 0.83028 0.88824 0.75607 1.02489 1.06710 0.82855 0.01316 0.15432 0.28877 1.17434 0.81378 0.75134 0.47158 0.91352 0.91787 0.77949 -0.12663 -0.17491 0.21561 1.17437 0.81375 0.75831 0.45663 0.92720 0.86444 0.78648 0.01540 0.17639 0.22957 1.17444 0.81392 0.76070 0.38006 0.91076 0.92145 0.73031 -0.17514 -0.07662 0.20529 1.17444 0.81389 0.76122 0.38298 0.90559 0.92163 0.73859 -0.18495 -0.13940 0.19693 1.17435 0.81401 0.74925 0.57132 0.93078 0.92226 0.76883 0.07728 0.12725 0.26123 1.17440 0.81405 0.75217 0.56151 0.93597 0.91299 0.76190 0.20219 0.06017 0.25373 1.17437 0.81404 0.75106 0.54704 0.93566 0.91534 0.77096 0.19810 -0.01593 0.25927 1.17441 0.81410 0.75452 0.53239 0.92451 0.93250 0.74788 0.00235 0.12045 0.24383 1.17418 0.81430 0.72199 0.73704 0.90687 0.90272 0.92616 0.21627 0.19313 0.21911 1.17419 0.81430 0.72485 0.72018 0.90150 0.89865 0.93333 0.20872 0.17321 0.24480 1.17443 0.81412 0.76980 0.49440 0.87876 0.95821 0.74482 0.13609 0.17551 0.22492 0.51746 0.24282 0.51633 0.24775 0.51477 0.25663 0.51616 0.25896 0.50684 0.25645 0.51086 0.25791 0.50683 0.25644 0.51223 0.28102 0.50585 0.24985 0.50585 0.24975 0.51703 0.24743 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C C C C C C C C C C H H H H H H H H H H H -0.011140 0.264011 -0.202539 0.354839 0.429070 -0.396577 -0.429075 -0.349917 -0.246925 -0.811774 -0.793712 -0.371054 0.239722 0.235929 0.228603 0.224887 0.236715 0.231228 0.236723 0.206754 0.244298 0.244394 0.235539 0.00000 4.95661803e-01 -7.92389020e-01 1.76334642e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2598 -2.0141 0.0004 2.3756 -59.0122 -67.5898 -74.7860 0.9035 -0.0003 -0.0002 8.1172 -0.4605 -7.6567 0.9035 -0.0003 -0.0002 4.3051 -14.0256 -0.0525 6.8143 1.3592 -0.0145 0.8847 3.3556 -0.0181 -0.0025 -1484.6992 -972.1292 -94.3895 62.5500 0.0138 75.2295 -0.0243 -0.0105 -0.0049 -401.6268 -307.2233 -191.5365 0.0047 -0.0006 1.0239 0 -479.8788701 4.658E-9 2.647E-4 6.0349138,-0.3423369,-5.6925769,0.6717118,-0.0002256,-0.000124 C01 [X(C11H11N1)] 0.4956618 -0.792389 0.0001763 @ 0.000416512 0.000535711 0.000000473 -0.000831728 0.000951735 -0.000000796 0.000131294 -0.001331630 0.000002695 0.000174776 0.000055385 0.000002334 0.000324724 0.000233345 0.000002086 0.000306454 -0.000150621 0.000001912 -0.000223254 0.000099510 -0.000001693 0.000340426 -0.000417871 -0.000000547 -0.000033146 -0.000065473 -0.000001911 -0.000173986 -0.000021563 0.000000605 0.000093150 -0.000101212 0.000005608 -0.000404407 0.000027434 -0.000001663 -0.000113114 0.000020547 -0.000000555 0.000072517 -0.000069668 -0.000000060 -0.000118945 0.000105681 -0.000000159 -0.000018354 0.000062567 0.000000101 0.000056975 0.000078974 -0.000021500 0.000001550 -0.000077996 0.000000401 0.000056000 0.000079528 0.000019452 0.000038309 0.000090027 -0.000000055 -0.000062818 -0.000048146 0.000030650 -0.000067045 -0.000046347 -0.000037712 0.000034109 -0.000009917 0.000000334 146.12439999999998 AuxInfo=1/0/N:10,11,9,7,6,8,12,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s5;s4;s6s7;s4;s5;s1s8;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000034222 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:10,11,9,7,6,8,12,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s5;s4;s6s7;s4;s5;s1s8;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14023.inp" -scrdir="/scratch/" chk=000034222-Freq.chk nprocshared=8 mem=31GB #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 000034222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001365 0.000275 0.004698 0.001260 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.366433e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 640.4300258500 142 332 142 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:10,11,9,7,6,8,12,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s5;s4;s6s7;s4;s5;s1s8;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.492803 0.000000 1.390767 1.453389 0.000000 2.886134 1.445496 2.488790 0.000000 2.423406 2.512339 1.445120 3.816962 0.000000 3.776296 1.432741 2.486121 2.526430 2.873125 0.000000 3.696734 2.843752 2.446138 4.288436 1.401526 2.453047 0.000000 2.449400 2.435520 2.785369 1.400644 4.230327 3.771329 5.063496 0.000000 4.229892 2.452432 2.839777 3.791488 2.470822 1.395620 1.428828 4.886476 0.000000 4.401404 2.580100 3.893684 1.515409 5.091863 3.007454 5.265500 2.539950 4.402986 0.000000 2.837621 3.895173 2.559279 5.047438 1.513393 4.386503 2.547188 5.138665 3.866988 6.435338 0.000000 1.345691 2.790996 2.339204 2.452938 3.646904 4.221254 4.784841 1.428928 5.020599 3.851847 4.182928 0.000000 4.676574 2.193157 3.481525 2.771050 3.968208 1.095147 3.445942 4.155890 2.162275 2.651133 5.481598 4.897650 0.000000 4.578800 3.940119 3.442328 5.384940 2.159003 3.436984 1.096518 6.132965 2.185652 6.333729 2.751259 5.757193 4.338691 0.000000 3.416956 3.442220 3.879386 2.171497 5.323825 4.686406 6.145099 1.095521 5.887459 2.760692 6.185698 2.186012 4.899628 7.220336 0.000000 5.325328 3.447826 3.935509 4.685475 3.451366 2.163469 2.186092 5.874919 1.095891 5.049495 4.732451 6.097714 2.491978 2.503011 6.832771 0.000000 4.919264 2.902274 4.263288 2.178008 5.321594 2.994076 5.319507 3.275693 4.327164 1.106391 6.716919 4.499468 2.447855 6.340383 3.532722 4.839639 0.000000 4.894361 3.493173 4.657989 2.169245 5.964755 4.092270 6.276093 2.638232 5.485357 1.102571 7.216213 4.064186 3.743885 7.358607 2.394902 6.151753 1.786808 0.000000 4.919226 2.902457 4.263394 2.178002 5.321774 2.994440 5.319794 3.275491 4.327523 1.106397 6.717014 4.499306 2.448300 6.340689 3.532408 4.840047 1.778755 1.786808 0.000000 3.928417 4.681164 3.481238 5.948568 2.169449 4.895411 2.651991 6.169955 4.078939 7.259560 1.103737 5.273877 5.968449 2.391244 7.234455 4.747977 7.464793 8.111161 7.465297 0.000000 2.799211 4.235170 2.860222 5.234787 2.168452 4.888594 3.280133 5.144825 4.510599 6.666099 1.104457 4.068330 5.964522 3.528121 6.134261 5.407055 7.112029 7.364275 6.888079 1.798427 0.000000 2.796767 4.234408 2.859014 5.233502 2.168450 4.888694 3.281207 5.142869 4.511445 6.665097 1.104420 4.065875 5.964652 3.529860 6.132179 5.408286 6.887548 7.362910 7.111154 1.798511 1.761214 0.000000 2.077753 3.888090 3.320993 3.443348 4.500277 5.317846 5.737596 2.192765 6.081412 4.730672 4.752494 1.097140 5.984137 6.652296 2.513419 7.166328 5.405691 4.749906 5.405468 5.855532 4.492394 4.489579 0.000000 C11H11N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:10,11,9,7,6,8,12,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s5;s4;s6s7;s4;s5;s1s8;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4942298 0.9092976 0.5693154 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= 4465 NPrTT= 22863 LenC2= 4279 LenP2D= 15209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.27D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -479.695640581678 -479.764102940019 -0.068462358341 -479.867934233113 -0.103831293094 -479.869556672551 -0.001622439438 -479.878463794031 -0.008907121480 -479.878952138361 -0.000488344330 -479.878999360535 -0.000047222174 -479.879008476118 -0.000009115583 -479.878918254090 0.000090222028 -479.878918373144 -0.000000119054 -479.878918391073 -0.000000017928 -479.878918463647 -0.000000072574 -479.878918468216 -0.000000004569 -479.878918468368 -0.000000000152 -479.878918468437 -0.000000000069 -479.878918468446 -0.000000000009 -479.878918468 16 4.773739124126e+02 -2.394930632668e+03 7.972477759364e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090125. IVT= 81312 IEndB= 81312 NGot= 4160749568 MDV= 4109121476 LenX= 4109121476 LenY= 4109100871 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749192 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015666. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.83D-15 1.39D-09 XBig12= 4.02D+02 9.98D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.83D-15 1.39D-09 XBig12= 9.69D+01 1.55D+00. 69 vectors produced by pass 2 Test12= 5.83D-15 1.39D-09 XBig12= 5.94D-01 9.96D-02. 69 vectors produced by pass 3 Test12= 5.83D-15 1.39D-09 XBig12= 1.80D-04 1.16D-03. 47 vectors produced by pass 4 Test12= 5.83D-15 1.39D-09 XBig12= 1.76D-08 1.66D-05. 8 vectors produced by pass 5 Test12= 5.83D-15 1.39D-09 XBig12= 9.39D-13 1.39D-07. 2 vectors produced by pass 6 Test12= 5.83D-15 1.39D-09 XBig12= 6.58D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 333 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.488 11.091 149.994 0.002 -0.005 58.914 328.498 33.881 332.379 0.002 -0.012 91.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT612.800S Tue May 2 06:26:57 2017 -13.99107 -9.93646 -9.93327 -9.93248 -9.92059 -9.91514 -9.91033 -9.90997 -9.90751 -9.90503 -9.90281 -9.87996 -0.86058 -0.77231 -0.74866 -0.69170 -0.67918 -0.64488 -0.61504 -0.56955 -0.56504 -0.50787 -0.46949 -0.46099 -0.44371 -0.41025 -0.38894 -0.38405 -0.37467 -0.36896 -0.36786 -0.35038 -0.34296 -0.33661 -0.32883 -0.30823 -0.29962 -0.29811 -0.25535 -0.22767 -0.20099 -0.19818 -0.08056 -0.04713 -0.01184 0.04029 0.08380 0.09990 0.10712 0.11868 0.12888 0.13353 0.14121 0.14553 0.15096 0.16031 0.16412 0.16912 0.17236 0.18768 0.19576 0.21316 0.23643 0.23846 0.25044 0.25179 0.25691 0.26222 0.28614 0.29113 0.29497 0.29922 0.30004 0.30834 0.33310 0.34280 0.36049 0.36240 0.36984 0.37563 0.37762 0.38970 0.39747 0.39895 0.39926 0.41502 0.42823 0.44105 0.44484 0.46768 0.47625 0.50258 0.50999 0.53945 0.56568 0.58373 0.59409 0.61189 0.63369 0.64557 0.67969 0.68078 0.69732 0.73755 0.77736 0.78320 0.84711 0.87497 0.89560 0.92033 0.95934 0.96354 0.98033 1.00558 1.01113 1.06090 1.07620 1.08513 1.09525 1.13089 1.14944 1.16017 1.18502 1.21519 1.24284 1.31140 1.34853 1.38119 1.44195 1.49401 22.29543 22.48883 22.54463 22.57286 22.62149 22.62603 22.65600 22.67822 22.70779 22.74702 22.78936 31.55451 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C C C C C C C C C C H H H H H H H H H H H -0.010994 0.264390 -0.202802 0.354591 0.429006 -0.396522 -0.428994 -0.349788 -0.247017 -0.811820 -0.793771 -0.371243 0.239701 0.235928 0.228590 0.224906 0.236764 0.231244 0.236772 0.206768 0.244310 0.244407 0.235573 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.010994 0.264390 -0.202802 0.354591 0.429006 -0.156821 -0.193066 -0.121197 -0.022111 -0.107040 -0.098286 -0.135670 0.00000 -6.06154491e-01 7.11433673e-01 1.76172678e-04 1.65487785e+02 1.10910505e+01 1.49993666e+02 1.67512712e-03 -4.71468529e-03 5.89141485e+01 -4.7798 0.0005 0.0007 0.0008 18.1305 18.1835 93.8937 126.4908 165.2989 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 93.8926 126.4903 165.2978 187.4695 207.6471 242.3635 257.2274 313.0499 458.1931 465.8624 474.7032 485.0679 513.2436 521.2642 591.3204 624.2354 648.0496 773.5276 798.8508 823.0777 837.2545 852.1065 880.8184 905.7324 959.1710 977.7653 982.0727 1015.8336 1044.3390 1049.1903 1064.7400 1099.9675 1157.9156 1185.0180 1216.1709 1250.2875 1268.3318 1334.0639 1364.3735 1389.6620 1398.2967 1398.5822 1415.7297 1450.9387 1459.6105 1468.9658 1470.1609 1477.9351 1510.8315 1566.1204 1593.3292 1616.0701 2977.9873 2988.6440 3054.8178 3073.0551 3090.9920 3092.8524 3115.1290 3121.9984 3135.5877 3146.0387 3157.1051 3.2990 1.0473 1.3117 2.3883 3.0390 3.0738 3.1192 2.8040 5.4376 3.2985 3.2053 3.5705 6.1828 5.3715 3.6600 5.2883 3.1485 1.3729 5.3824 3.8806 4.9916 1.2185 4.0261 1.3791 1.4232 1.6753 1.3405 1.6946 1.5818 1.5736 2.2409 1.5655 2.6754 1.4576 2.2487 1.8546 2.1423 3.7847 2.7215 1.7712 1.2455 1.3766 3.0502 1.0465 2.7030 1.0458 1.1584 1.1430 4.4121 6.3814 6.1301 5.9865 1.0376 1.0359 1.0971 1.0963 1.1012 1.0987 1.0885 1.0863 1.0908 1.0960 1.0991 0.0171 0.0099 0.0211 0.0495 0.0772 0.1064 0.1216 0.1619 0.6726 0.4218 0.4256 0.4950 0.9596 0.8599 0.7540 1.2141 0.7791 0.4840 2.0238 1.5489 2.0616 0.5213 1.8404 0.6666 0.7714 0.9436 0.7617 1.0303 1.0164 1.0206 1.4968 1.1160 2.1134 1.2060 1.9597 1.7082 2.0305 3.9686 2.9849 2.0153 1.4349 1.5865 3.6020 1.2980 3.3929 1.3296 1.4752 1.4709 5.9338 9.2219 9.1692 9.2118 5.4217 5.4515 6.0320 6.0996 6.1991 6.1920 6.2234 6.2384 6.3186 6.3910 6.4546 1.6299 0.2347 0.1479 5.5785 2.6480 2.3292 3.7166 0.3433 0.1018 0.1475 0.6794 1.2331 3.3816 5.5947 0.0711 0.0298 0.0171 44.6798 2.6876 3.2040 3.8835 51.8967 2.7614 0.0102 0.1949 0.1129 0.4752 2.2919 5.4426 10.5714 6.0219 4.1880 1.4723 0.7892 2.3111 2.7453 0.4806 4.8318 2.8336 6.3738 2.0749 48.5704 5.1691 12.6566 11.7211 15.2224 32.6501 3.4194 38.3383 15.1610 13.8416 3.4780 23.7722 27.3035 16.2776 13.3449 21.4623 22.2722 18.8994 6.9216 17.3223 38.5070 29.5729 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.12 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.13 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 0.15 0.00 0.00 0.16 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.21 0.13 -0.06 -0.29 0.00 0.00 -0.36 -0.13 0.06 -0.29 0.00 0.00 -0.29 0.08 -0.11 -0.32 -0.08 0.11 -0.32 0.00 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.02 0.03 0.02 0.00 0.00 0.00 -0.05 -0.03 -0.02 0.00 0.00 0.00 -0.53 0.34 0.36 0.33 -0.34 -0.36 0.33 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 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