Gaussian 09 GINC-KIMIK2069 CBGUSER 000005202 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:13,11,6,9,10,8,4,12,5,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONNC3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s1s10;s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3091.inp" -scrdir="/scratch/" chk=000005202.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 12 25 7 8 17 9 23 24 5 6 8 7 10 9 14 15 11 16 18 19 12 20 13 21 13 22 1.363 0.9726 1.3768 1.369 1.0106 1.4589 1.0192 1.0192 1.423 1.4767 1.3758 1.3965 1.409 1.5398 1.0983 1.0978 1.3994 1.0812 1.0961 1.0964 1.3995 1.0867 1.3979 1.0849 1.3935 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 12 7 7 8 9 9 23 5 5 6 4 4 7 4 4 4 9 9 14 2 2 5 2 2 4 3 3 3 6 6 18 5 5 12 7 7 13 1 1 10 11 11 12 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 25 8 17 17 23 24 24 6 8 8 7 10 10 9 14 15 14 15 15 5 11 11 4 16 16 6 18 19 18 19 19 12 20 20 13 21 21 10 13 13 12 22 22 108.9342 110.1694 124.864 124.9666 109.3684 109.6037 106.3106 126.5369 107.7135 125.7496 107.0673 134.1656 118.7671 112.9664 109.4727 109.6732 109.153 109.4907 105.8348 107.1143 130.2224 122.6633 107.9355 120.4549 131.6096 111.9033 108.8773 109.0159 109.8732 109.9648 107.0771 119.2032 120.2276 120.5692 117.5494 121.4596 120.9911 119.5218 119.6937 120.7845 121.0327 119.0456 119.9217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 25 25 8 8 17 17 7 7 17 17 23 23 23 24 24 24 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 4 14 14 14 15 15 15 2 2 5 5 5 5 20 20 7 7 21 21 1 1 10 10 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 10 13 5 11 5 11 4 16 4 16 6 18 19 6 18 19 7 10 7 10 9 14 15 9 14 15 2 16 2 16 2 11 2 11 12 20 12 20 3 18 19 3 18 19 3 18 19 13 21 13 21 1 13 1 13 12 22 12 22 11 22 11 22 -0.0209 -179.99 0.0091 -179.9866 179.9732 -0.0225 -0.0298 179.9534 -179.9939 -0.0107 176.3577 -61.9947 54.4996 60.1765 -178.1758 -61.6815 -179.9703 0.0375 -0.0325 179.9752 89.9348 -148.2084 -32.5011 -89.9922 31.8647 147.572 0.0381 -179.9426 179.9765 -0.0042 0.0144 -179.9895 -179.9919 0.0042 179.986 -0.086 -0.0056 179.9225 -178.7649 60.1621 -57.4532 59.1986 -61.8744 -179.4896 -56.2271 -177.3001 65.0846 179.9911 -0.0095 -0.004 179.9954 -179.9617 0.0071 0.1106 -179.9207 0.0053 179.9901 -179.994 -0.0092 179.9616 -0.023 -0.0071 -179.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4908 LenP2D= 17076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.93D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00242 0.00760 0.01495 0.01723 0.01953 0.02012 0.02033 0.02051 0.02092 0.02107 0.02125 0.02133 0.02138 0.02150 0.02187 0.02291 0.03549 0.04103 0.04507 0.05528 0.05605 0.09142 0.09689 0.12692 0.13003 0.15604 0.15903 0.15998 0.15999 0.16008 0.16040 0.16095 0.16594 0.21597 0.22223 0.22408 0.23295 0.24245 0.24477 0.24630 0.24919 0.25210 0.28655 0.33627 0.33938 0.33947 0.34172 0.34769 0.35123 0.35229 0.35404 0.35885 0.36372 0.38812 0.40116 0.41514 0.43629 0.44400 0.44496 0.45140 0.45898 0.45984 0.46462 0.47547 0.50250 0.50439 0.52695 0.53799 RFO step: Lambda=-2.83884416D-07. 1 2 3 0.00155652 0.00000274 0.00000000 0.00000331 0.00000168 0.00000168 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.67288 1.86876 2.64885 2.64973 1.92172 2.78976 1.93513 1.93717 2.74793 2.85112 2.64017 2.72003 2.68828 2.93348 2.08847 2.09927 2.66946 2.05783 2.08960 2.11085 2.66125 2.07488 2.65745 2.07030 2.69407 2.06696 1.92711 1.90238 2.18971 2.19095 2.00232 1.99122 1.95413 2.21869 1.85571 2.20858 1.87826 2.32667 2.07823 1.97687 1.93614 1.91834 1.87728 1.89290 1.85779 1.86944 2.28198 2.13176 1.91899 2.11330 2.25089 1.92464 1.88956 1.99408 1.89455 1.89803 1.85976 2.06693 2.10674 2.10951 2.05964 2.12561 2.09794 2.14222 2.01363 2.12734 2.10247 2.11631 2.06441 0.00577 -3.13691 -0.00219 3.13549 -3.12616 0.01152 0.00263 -3.13483 3.12659 -0.01087 -2.91072 -0.84038 1.22856 1.08496 -3.12788 -1.05894 -3.12052 0.02981 0.00057 -3.13228 1.29983 -2.87028 -0.82046 -1.81727 0.29581 2.34563 -0.00194 3.13510 3.11930 -0.02685 0.00098 -3.13710 3.13530 -0.00279 3.13283 -0.00548 0.00077 -3.13755 3.12870 1.06140 -0.95534 0.98274 -1.08456 -3.10130 -1.01997 -3.08727 1.17917 -3.13559 0.00523 0.00159 -3.14078 -3.14039 0.00236 -0.00208 3.14067 0.00156 3.14144 -3.13926 0.00062 3.13906 -0.00087 -0.00361 3.13964 0.00026 0.00004 -0.00003 -0.00005 -0.00001 0.00009 0.00005 0.00003 -0.00004 -0.00003 -0.00005 -0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00011 -0.00002 -0.00005 0.00000 0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00005 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00007 0.00006 -0.00003 0.00007 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00005 0.00003 -0.00002 -0.00001 0.00062 0.00021 0.00022 0.00001 0.00004 -0.00014 0.00011 -0.00010 -0.00015 -0.00006 0.00003 -0.00009 0.00001 0.00001 -0.00014 -0.00011 0.00000 -0.00003 0.00002 0.00007 -0.00002 -0.00020 0.00000 0.00006 -0.00005 -0.00109 -0.00097 -0.00076 0.00015 0.00010 -0.00024 -0.00010 0.00002 0.00008 0.00017 -0.00005 -0.00019 -0.00021 0.00008 0.00021 0.00000 0.00008 -0.00008 0.00000 0.00014 -0.00014 -0.00051 0.00004 -0.00013 0.00020 0.00016 0.00029 -0.00007 0.00016 -0.00009 0.00008 0.00010 -0.00018 0.00017 -0.00028 0.00010 -0.00010 0.00025 -0.00015 -0.00018 -0.00015 0.00006 -0.00005 -0.00043 -0.00053 0.00002 -0.00008 0.00050 0.00040 -0.00270 -0.00273 -0.00242 0.00050 0.00047 0.00079 -0.00011 -0.00026 0.00012 -0.00003 0.00016 -0.00003 0.00008 -0.00012 -0.00031 -0.00020 -0.00008 0.00003 0.00015 0.00026 -0.00011 -0.00001 0.00001 0.00011 0.00007 0.00014 -0.00009 -0.00002 0.00020 0.00032 -0.00021 0.00031 0.00043 -0.00010 0.00013 0.00025 -0.00028 0.00007 -0.00001 -0.00005 -0.00013 0.00004 0.00002 -0.00003 -0.00005 -0.00002 -0.00004 0.00006 0.00003 0.00002 0.00004 0.00004 0.00006 0.00043 0.00005 -0.00008 -0.00006 -0.00001 0.00017 0.00012 0.00004 -0.00008 -0.00006 0.00001 -0.00011 0.00010 0.00012 0.00000 -0.00004 0.00004 -0.00003 -0.00011 0.00001 -0.00013 -0.00005 -0.00005 -0.00001 0.00005 -0.00003 0.00004 0.00000 -0.00003 0.00003 -0.00007 -0.00041 -0.00020 -0.00004 -0.00004 0.00007 0.00003 -0.00007 0.00003 0.00002 -0.00007 0.00014 0.00012 -0.00017 -0.00005 0.00001 -0.00007 0.00006 -0.00001 0.00004 -0.00004 -0.00002 -0.00038 0.00005 -0.00010 0.00039 0.00005 -0.00013 -0.00005 0.00018 -0.00007 -0.00004 0.00011 -0.00007 -0.00006 0.00014 -0.00004 0.00024 -0.00020 -0.00007 -0.00006 -0.00009 -0.00008 -0.00043 -0.00042 0.00002 0.00021 0.00036 0.00054 -0.00114 -0.00151 -0.00167 -0.00036 -0.00072 -0.00089 0.00003 0.00027 -0.00011 0.00013 -0.00225 -0.00214 -0.00216 -0.00209 -0.00197 -0.00199 0.00006 -0.00015 -0.00008 -0.00029 0.00012 0.00011 -0.00008 -0.00009 -0.00008 -0.00011 0.00019 0.00015 -0.00168 -0.00114 -0.00136 -0.00169 -0.00115 -0.00137 -0.00160 -0.00106 -0.00128 -0.00010 0.00008 -0.00009 0.00009 -0.00011 -0.00012 -0.00008 -0.00008 0.00016 0.00012 -0.00001 -0.00005 -0.00007 -0.00003 -0.00006 -0.00003 0.00051 0.00010 -0.00005 -0.00008 -0.00001 0.00080 0.00033 0.00026 -0.00007 -0.00002 -0.00013 0.00000 0.00000 -0.00002 -0.00006 -0.00001 -0.00005 -0.00002 -0.00009 -0.00013 -0.00024 -0.00006 -0.00009 0.00002 0.00012 -0.00005 -0.00017 0.00000 0.00004 -0.00002 -0.00117 -0.00139 -0.00097 0.00012 0.00006 -0.00018 -0.00006 -0.00005 0.00011 0.00020 -0.00013 -0.00005 -0.00009 -0.00009 0.00016 0.00001 0.00001 -0.00002 -0.00001 0.00018 -0.00018 -0.00054 -0.00034 -0.00008 0.00010 0.00054 0.00034 -0.00020 0.00011 0.00009 0.00001 0.00006 -0.00007 0.00010 -0.00034 0.00024 -0.00014 0.00049 -0.00035 -0.00024 -0.00022 -0.00003 -0.00013 -0.00085 -0.00095 0.00004 0.00013 0.00086 0.00095 -0.00384 -0.00423 -0.00409 0.00014 -0.00025 -0.00010 -0.00008 0.00002 0.00001 0.00011 -0.00209 -0.00217 -0.00208 -0.00221 -0.00228 -0.00219 -0.00003 -0.00012 0.00007 -0.00003 0.00002 0.00010 -0.00007 0.00002 -0.00001 0.00003 0.00010 0.00014 -0.00148 -0.00082 -0.00157 -0.00138 -0.00072 -0.00147 -0.00148 -0.00081 -0.00156 -0.00003 0.00007 -0.00014 -0.00004 -0.00007 -0.00010 -0.00011 -0.00014 0.00014 0.00008 0.00004 -0.00002 -0.00005 0.00001 -0.00002 0.00003 2.67338 1.86886 2.64880 2.64965 1.92170 2.79056 1.93546 1.93743 2.74785 2.85110 2.64004 2.72003 2.68828 2.93346 2.08841 2.09926 2.66941 2.05781 2.08950 2.11072 2.66100 2.07482 2.65737 2.07031 2.69418 2.06691 1.92694 1.90237 2.18975 2.19093 2.00115 1.98983 1.95316 2.21881 1.85577 2.20841 1.87820 2.32662 2.07834 1.97707 1.93602 1.91830 1.87718 1.89280 1.85795 1.86945 2.28199 2.13174 1.91898 2.11348 2.25072 1.92410 1.88922 1.99400 1.89465 1.89858 1.86010 2.06672 2.10685 2.10961 2.05965 2.12566 2.09787 2.14232 2.01329 2.12758 2.10233 2.11680 2.06405 0.00553 -3.13713 -0.00222 3.13536 -3.12701 0.01057 0.00267 -3.13470 3.12745 -0.00992 -2.91457 -0.84461 1.22448 1.08510 -3.12813 -1.05904 -3.12060 0.02983 0.00058 -3.13218 1.29774 -2.87245 -0.82253 -1.81947 0.29353 2.34344 -0.00197 3.13497 3.11937 -0.02687 0.00100 -3.13700 3.13524 -0.00277 3.13283 -0.00545 0.00087 -3.13741 3.12722 1.06058 -0.95691 0.98135 -1.08528 -3.10277 -1.02145 -3.08808 1.17761 -3.13562 0.00530 0.00145 -3.14082 -3.14046 0.00226 -0.00219 3.14053 0.00170 3.14152 -3.13922 0.00060 3.13901 -0.00087 -0.00364 3.13967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000034 0.005938 0.001557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.027767e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 12 25 7 8 17 9 23 24 5 6 8 7 10 9 14 15 11 16 18 19 12 20 13 21 13 22 1.4144 0.9889 1.4017 1.4022 1.0169 1.4763 1.024 1.0251 1.4541 1.5087 1.3971 1.4394 1.4226 1.5523 1.1052 1.1109 1.4126 1.089 1.1058 1.117 1.4083 1.098 1.4063 1.0956 1.4256 1.0938 -DE/DX = 0.0003|-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 = 0.0|-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 = -0.0001|-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 A39 A40 A41 A42 A43 12 7 7 8 9 9 23 5 5 6 4 4 7 4 4 4 9 9 14 2 2 5 2 2 4 3 3 3 6 6 18 5 5 12 7 7 13 1 1 10 11 11 12 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 25 8 17 17 23 24 24 6 8 8 7 10 10 9 14 15 14 15 15 5 11 11 4 16 16 6 18 19 18 19 19 12 20 20 13 21 21 10 13 13 12 22 22 110.415 108.9983 125.4611 125.5322 114.7246 114.0885 111.9634 127.1218 106.3244 126.5424 107.6163 133.3082 119.0737 113.2664 110.9328 109.9131 107.56 108.4549 106.4435 107.111 130.7478 122.1408 109.9498 121.083 128.9667 110.2737 108.2639 114.2523 108.5495 108.7493 106.5562 118.4261 120.7074 120.8662 118.0085 121.7883 120.2032 122.74 115.3722 121.8877 120.4627 121.2554 118.2818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 25 25 8 8 17 17 7 7 17 17 23 23 23 24 24 24 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 4 14 14 14 15 15 15 2 2 5 5 5 5 20 20 7 7 21 21 1 1 10 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 10 13 5 11 5 11 4 16 4 16 6 18 19 6 18 19 7 10 7 10 9 14 15 9 14 15 2 16 2 16 2 11 2 11 12 20 12 20 3 18 19 3 18 19 3 18 19 13 21 13 21 1 13 1 13 12 22 12 22 11 22 11 0.3305 -179.7319 -0.1253 179.6504 -179.1157 0.6599 0.1508 -179.6124 179.1403 -0.6228 -166.7722 -48.1501 70.3915 62.1634 -179.2144 -60.6728 -178.7924 1.7082 0.0328 -179.4667 74.4747 -164.4549 -47.0087 -104.1218 16.9485 134.3947 -0.1113 179.6278 178.7227 -1.5382 0.0564 -179.7429 179.6397 -0.1596 179.4982 -0.3141 0.044 -179.7683 179.2612 60.8138 -54.7372 56.3067 -62.1406 -177.6916 -58.44 -176.8874 67.5616 -179.6559 0.2995 0.0909 -179.9537 -179.9312 0.1352 -0.1193 179.9471 0.0896 179.9915 -179.8665 0.0354 179.8547 -0.05 -0.2071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,11,6,9,10,8,4,12,5,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONNC3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s1s10;s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.482595 0.000000 7.043040 5.857073 0.000000 4.983098 2.219724 3.799679 0.000000 3.666961 2.230984 4.731064 1.422978 0.000000 5.607856 3.651210 2.485016 1.476713 2.589897 0.000000 4.126875 1.376784 5.902300 2.267482 1.396482 3.703072 0.000000 5.909312 1.369033 4.698883 1.375815 2.260322 2.539202 2.251572 0.000000 6.114665 4.472926 1.458884 2.515178 3.444892 1.539797 4.522621 3.399770 0.000000 2.386651 3.557587 5.046654 2.608477 1.409027 3.288544 2.414418 3.655072 3.962081 0.000000 3.667884 2.518380 7.106383 3.611827 2.453151 4.987921 1.399414 3.621557 5.739817 2.830415 0.000000 1.362999 4.121523 6.394602 3.812432 2.422408 4.666870 2.763896 4.612468 5.289297 1.399466 2.429884 0.000000 2.383568 3.723051 7.293280 4.194024 2.800350 5.355787 2.392048 4.597161 6.037151 2.428299 1.397861 1.393516 0.000000 6.572399 3.991891 2.728594 2.113813 3.409971 1.098279 4.333430 2.712892 2.164921 4.244416 5.680333 5.596035 6.189344 0.000000 5.154425 4.289935 2.711024 2.115948 2.763477 1.097757 4.053081 3.359560 2.168873 3.024948 5.187761 4.405213 5.304179 1.751925 0.000000 6.985702 2.131575 4.859228 2.244392 3.326660 2.982147 3.266212 1.081160 3.703991 4.705667 4.587965 5.693419 5.643654 2.788664 3.924058 0.000000 6.222212 1.010585 6.730310 3.192657 3.205842 4.579738 2.123087 2.116914 5.349385 4.474697 2.868147 4.863717 4.222489 4.805439 5.263831 2.498353 0.000000 6.803273 4.331827 2.089152 2.776646 3.839325 2.172540 4.651235 3.227943 1.096112 4.604974 5.910871 5.858792 6.407983 2.509194 3.075235 3.293728 5.074843 0.000000 5.414315 4.578399 2.091135 2.757707 3.246671 2.173939 4.356218 3.767122 1.096422 3.481479 5.400873 4.699622 5.519352 3.074076 2.536680 4.284565 5.481403 1.763361 0.000000 2.635672 4.400703 4.489512 2.948674 2.169770 3.115670 3.403824 4.212917 3.656232 1.086676 3.917080 2.164770 3.413640 4.104733 2.572344 5.183743 5.370369 4.498019 3.139203 0.000000 4.547378 2.857441 8.020953 4.436234 3.436403 5.874690 2.172546 4.154937 6.617983 3.915281 1.084866 3.415629 2.166252 6.478302 6.161496 4.986928 2.819060 6.666492 6.320386 5.001945 0.000000 2.622321 4.642815 8.328974 5.278777 3.887895 6.437657 3.379891 5.621224 7.086244 3.411007 2.147779 2.153273 1.087550 7.273001 6.349165 6.645924 5.001398 7.450717 6.512993 4.308431 2.484562 0.000000 7.502951 6.487252 1.019198 4.543103 5.389432 3.366065 6.518391 5.383834 2.037973 5.639270 7.670152 6.920527 7.821630 3.672710 3.632525 5.520611 7.329378 2.385953 2.341317 5.071465 8.569246 8.824395 0.000000 6.674004 6.230245 1.019219 4.054267 4.794904 2.690789 6.088005 5.145039 2.040811 4.856745 7.209595 6.183404 7.224401 3.039927 2.486065 5.443713 7.165781 2.938416 2.389452 4.120552 8.191564 8.230486 1.631271 0.000000 0.972625 5.830684 6.518198 4.949477 3.788308 5.318343 4.540365 6.041655 5.751138 2.386839 4.343381 1.914181 3.186032 6.295008 4.733183 7.091060 6.663437 6.549676 5.040599 2.207366 5.306954 3.567212 6.962603 6.044391 0.000000 1.2384685 0.5311243 0.3855292 -9.92056 -9.90786 -9.90191 -9.89244 -9.89209 -9.89136 -9.88607 -9.88515 -0.98058 -0.90889 -0.80774 -0.76789 -0.72927 -0.67186 -0.66777 -0.64187 -0.58372 -0.55847 -0.53587 -0.50586 -0.50155 -0.47778 -0.43903 -0.42922 -0.41434 -0.39621 -0.39076 -0.38771 -0.37767 -0.35754 -0.35185 -0.34546 -0.33659 -0.31949 -0.30723 -0.29974 -0.28299 -0.26490 -0.23900 -0.18329 -0.17308 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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78077 -14.03421 -13.96577 -9.95142 -9.92253 -9.92056 -9.90786 -9.90191 -9.89244 -9.89209 -9.89136 -9.88607 -9.88515 -0.98058 -0.90889 -0.80774 -0.76789 -0.72927 -0.67186 -0.66777 -0.64187 -0.58372 -0.55847 -0.53587 -0.50586 -0.50155 -0.47778 -0.43903 -0.42922 -0.41434 -0.39621 -0.39076 -0.38771 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89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|24 H 1S|2S|25 H 1S|2S 1.13222 0.85951 0.94546 0.88119 1.18109 0.99511 1.31217 0.38477 0.20971 0.51759 1.15906 0.83116 0.82823 0.69641 0.99539 1.00250 1.15516 0.10370 0.15720 0.44424 1.15941 0.83099 0.84659 0.78725 1.04795 1.00158 1.01089 0.32828 0.25551 0.25162 1.17421 0.81396 0.74540 0.34122 0.90723 0.90110 0.84656 -0.20827 -0.12312 0.21150 1.17423 0.81376 0.75168 0.43606 0.92105 0.92368 0.81947 -0.10765 -0.10299 0.19945 1.17419 0.81416 0.72228 0.66094 0.90392 0.91752 0.88573 0.13265 0.20229 0.12872 1.17422 0.81391 0.75810 0.26990 0.93462 0.84884 0.85864 -0.07965 0.00926 0.19363 1.17429 0.81411 0.75194 0.51193 0.84054 0.95117 0.83805 0.16802 0.14727 0.25203 1.17432 0.81425 0.73574 0.60510 0.84355 0.89665 0.89703 0.11731 0.20337 0.14773 1.17422 0.81404 0.73542 0.57084 0.90411 0.92526 0.83878 0.15626 0.23951 0.29245 1.17430 0.81414 0.74634 0.51750 0.91371 0.93424 0.79633 0.04473 0.13431 0.25231 1.17436 0.81398 0.77457 0.26390 0.92542 0.81357 0.83316 -0.03448 -0.05659 0.18121 1.17429 0.81413 0.74647 0.53398 0.93912 0.90306 0.81079 0.15631 0.03735 0.25018 0.51469 0.25487 0.51843 0.28358 0.51809 0.21061 0.49883 0.19894 0.52100 0.25205 0.52376 0.27473 0.51958 0.26033 0.51986 0.24794 0.51494 0.23618 0.51165 0.22573 0.51156 0.24061 0.49449 0.15521 -0.6951 -0.9067 -0.8758 1.4395 -89.3271 -55.0058 -79.6356 -8.0828 3.3523 2.1406 -14.6710 19.6504 -4.9794 -8.0828 3.3523 2.1406 66.5594 -17.1526 0.6103 -11.1833 -23.4849 -25.8488 -3.3036 2.1730 -0.6608 11.9281 -2883.8483 -748.8905 -163.4062 -74.1913 87.5381 -21.6342 31.9962 8.3180 -4.8704 -537.2999 -426.5838 -202.7854 -30.9764 11.1614 -3.1809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,11,6,9,10,8,4,12,5,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONNC3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s1s10;s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.586820 0.000000 7.020289 6.002175 0.000000 5.102104 2.292346 3.840851 0.000000 3.752631 2.285575 4.730854 1.454140 0.000000 5.762165 3.754384 2.485414 1.508746 2.653104 0.000000 4.203706 1.401710 5.977547 2.335214 1.439379 3.804074 0.000000 6.011942 1.402175 4.836017 1.397118 2.282221 2.595845 2.282662 0.000000 5.994059 4.630828 1.476278 2.556622 3.389696 1.552331 4.568695 3.577667 0.000000 2.477573 3.624775 4.965892 2.641226 1.422575 3.344841 2.466892 3.689476 3.789927 0.000000 3.705930 2.558359 7.157237 3.686340 2.496144 5.094076 1.412618 3.670201 5.747628 2.882561 0.000000 1.414425 4.172457 6.316262 3.850296 2.431924 4.731353 2.792460 4.643254 5.124529 1.408271 2.458216 0.000000 2.400237 3.772767 7.289038 4.264051 2.838847 5.457246 2.416363 4.646376 5.965095 2.477261 1.406263 1.425639 0.000000 6.817821 4.100917 2.675088 2.165447 3.528588 1.105168 4.473775 2.755274 2.160168 4.380167 5.840600 5.743180 6.362400 0.000000 5.460923 4.383684 2.708391 2.156868 2.902973 1.110884 4.196937 3.374026 2.176139 3.217557 5.355921 4.599505 5.505635 1.774971 0.000000 7.094106 2.174521 5.024489 2.247506 3.351227 3.002710 3.310299 1.088956 3.942095 4.739573 4.655042 5.730913 5.706785 2.749371 3.868138 0.000000 6.330466 1.016928 6.901780 3.268518 3.269601 4.684694 2.157052 2.158148 5.543639 4.553650 2.923784 4.930109 4.285912 4.905728 5.345825 2.557554 0.000000 6.590653 4.492521 2.103639 2.802377 3.734382 2.173610 4.655716 3.444068 1.105766 4.370461 5.865290 5.616883 6.261802 2.486646 3.082843 3.635141 5.291541 0.000000 5.116342 4.702055 2.186734 2.762945 3.093174 2.184524 4.329131 3.923378 1.117013 3.145788 5.314776 4.376659 5.319712 3.081456 2.549442 4.520693 5.652198 1.781675 0.000000 2.747680 4.482006 4.360545 2.982879 2.196477 3.165442 3.470714 4.257550 3.422007 1.097978 3.980479 2.185256 3.472618 4.240517 2.793939 5.220659 5.461094 4.213178 2.708886 0.000000 4.574190 2.907620 8.109370 4.529812 3.495032 5.999030 2.196867 4.224967 6.675226 3.978074 1.095554 3.452078 2.174375 6.651141 6.330006 5.081904 2.887667 6.682655 6.294825 5.075953 0.000000 2.569318 4.716081 8.308577 5.357328 3.931703 6.539767 3.422952 5.690033 7.001300 3.447530 2.184058 2.169444 1.093790 7.453683 6.548558 6.732885 5.096045 7.292575 6.294355 4.348320 2.524947 0.000000 7.581160 6.698993 1.024028 4.646379 5.475122 3.404162 6.677228 5.570247 2.119583 5.657233 7.814756 6.945207 7.918698 3.571617 3.705848 5.717243 7.567365 2.394178 2.617682 5.041323 8.749899 8.907148 0.000000 6.837431 6.441791 1.025108 4.175781 4.922428 2.764219 6.273567 5.317748 2.113191 4.940339 7.388057 6.275708 7.375625 3.042726 2.554725 5.597018 7.389129 2.994436 2.553093 4.167693 8.395216 8.366362 1.698445 0.000000 0.988905 6.010337 6.534220 5.139683 3.942433 5.541489 4.687243 6.220702 5.669009 2.534153 4.437829 1.988550 3.244063 6.613193 5.118375 7.273615 6.844087 6.379534 4.763748 2.381920 5.389164 3.542593 7.072135 6.245859 0.000000 1.1618851 0.5314814 0.3775571 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4897 LenP2D= 16974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.65D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -571.968151880349 -572.034535496104 -0.066383615755 -572.193620933796 -0.159085437692 -572.205954953525 -0.012334019729 -572.222004599835 -0.016049646310 -572.223228722199 -0.001224122364 -572.223276046312 -0.000047324113 -572.223284478536 -0.000008432223 -572.223204459540 0.000080018996 -572.223204246699 0.000000212841 -572.223204754601 -0.000000507902 -572.223204822338 -0.000000067737 -572.223204829083 -0.000000006745 -572.223204829215 -0.000000000132 -572.223204829278 -0.000000000064 -572.223204829292 -0.000000000014 -572.223204829 16 5.703700653635e+02 -2.846410152946e+03 9.475815786596e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.73488815e-01 -3.56712116e-01 -3.44557574e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.029689764 0.020528211 -0.002267608 0.015203810 -0.030535445 -0.007225181 -0.012164619 0.004773610 0.004840367 -0.016502989 0.010403312 0.005618170 -0.002212418 0.021713005 0.002227841 -0.012112977 0.003321639 0.000704558 0.021706465 -0.015401398 -0.005815927 -0.010515362 -0.007311296 0.000700081 0.005483207 -0.002533147 -0.000274777 -0.006442611 -0.000942245 0.000967340 0.000946833 -0.000113458 -0.000118158 -0.028510010 -0.008753387 0.003707264 0.021006808 -0.015673976 -0.005609941 -0.006708837 -0.000502068 0.001010838 0.000832268 0.007376123 0.003534515 -0.005762366 -0.000719044 0.001368762 0.002396664 -0.005492426 -0.001030269 -0.000979009 -0.006121892 -0.001660014 0.015670251 -0.000762628 -0.006908887 -0.004321358 0.007262598 0.001730326 0.005106808 -0.004849544 -0.001477103 0.004477395 0.003211533 -0.000318663 -0.010633287 0.000819798 -0.007505031 0.000471575 0.006854655 0.010893586 -0.006126005 0.013447470 0.002907912 0.030535445 0.010079534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -572.237948109176 -572.237971780833 -0.000023671657 -572.237971118146 0.000000662686 -572.237972348983 -0.000001230836 -572.237972353235 -0.000000004252 -572.237972358656 -0.000000005421 -572.237972358793 -0.000000000137 -572.237972358826 -0.000000000033 -572.237972358833 -0.000000000007 -572.237972359 9 5.694057812651e+02 -2.823624419981e+03 9.368863970113e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779672 -14.037910 -13.967048 -9.954755 -9.930491 -9.926033 -9.914172 -9.905683 -9.900872 -9.898497 -9.895509 -9.894535 -9.891359 -0.955379 -0.891088 -0.792138 -0.759036 -0.720500 -0.666593 -0.660252 -0.638120 -0.573341 -0.553225 -0.533171 -0.500228 -0.492060 -0.469249 -0.437282 -0.430542 -0.410975 -0.389414 -0.386883 -0.383098 -0.367844 -0.353397 -0.349142 -0.335016 -0.332180 -0.315732 -0.305511 -0.299076 -0.281990 -0.259199 -0.237806 -0.181614 -0.173097 -0.165507 -0.041094 0.002699 0.029042 0.038730 0.054826 0.068091 0.092494 0.105021 0.116966 0.120130 0.132441 0.134335 0.146590 0.154393 0.164684 0.174046 0.178599 0.187988 0.199115 0.203065 0.211778 0.217692 0.226340 0.245439 0.251622 0.274045 0.278824 0.288207 0.293567 0.304001 0.327225 0.327917 0.345541 0.349315 0.358015 0.367737 0.375705 0.381692 0.392220 0.395056 0.407489 0.414461 0.418599 0.423115 0.432526 0.450503 0.464191 0.470316 0.480306 0.506093 0.518575 0.529190 0.530828 0.544417 0.582720 0.588494 0.595276 0.621775 0.644954 0.662707 0.676960 0.695712 0.711896 0.721007 0.748727 0.770010 0.797668 0.830625 0.861423 0.884561 0.916495 0.940332 0.956233 0.958064 0.959246 0.981258 0.987998 1.005788 1.030307 1.069589 1.093328 1.106739 1.113192 1.130095 1.170598 1.190302 1.237761 1.276642 1.315896 1.330042 1.419319 1.449376 1.459595 1.738006 22.305907 22.507973 22.564136 22.575209 22.599187 22.653763 22.674363 22.704715 22.749927 22.801834 31.468506 31.501548 41.532592 29.117141 22.045459 22.050194 15.957396 15.954112 15.955713 15.960187 15.955508 15.952812 15.954069 15.955333 15.954800 15.956983 2.577747 1.821448 1.768400 1.610354 1.595590 1.610661 1.766648 1.600120 1.567248 1.516155 1.622169 1.422054 1.446996 1.553818 1.335140 1.387040 1.221918 1.302104 1.397763 1.223481 1.190691 1.525966 1.371117 1.490310 1.453053 1.307484 1.821078 1.475684 1.535305 1.557342 1.223987 1.387705 1.649175 1.597432 1.442998 1.760889 1.600601 1.425053 1.257698 1.148112 1.207843 1.318584 1.554730 1.259616 1.460466 1.407351 1.327171 1.240396 1.334055 1.328479 1.402583 1.570564 1.301034 1.363848 1.697849 1.333451 1.322353 1.573454 1.280202 1.669055 1.343872 1.575901 1.406811 1.348994 1.384681 1.620231 1.526275 1.458574 2.218114 1.708933 1.811330 1.815068 2.024962 1.669255 1.658169 2.021358 2.228195 2.233651 2.067796 2.226777 2.395269 1.843960 1.919898 2.133293 1.872411 2.059036 1.676825 2.151544 2.107412 2.530264 2.296109 2.712573 2.169472 2.247021 2.873518 2.890344 2.604254 2.423224 2.193951 2.279722 2.783439 3.001145 2.618069 2.608989 2.913661 2.894720 2.972853 3.191017 2.951582 2.680336 2.848696 2.844055 2.919191 2.777593 2.608743 2.701104 2.832393 2.784213 2.757931 2.634659 2.759738 2.833859 2.854515 3.081786 2.978549 2.895245 3.837337 5.068628 57.409218 57.407294 57.408509 57.402166 57.407056 57.399151 57.392038 57.397472 57.391550 57.382136 80.073623 80.072698 105.845302 5.694057812651D+02 PT1135.200S 2017-04-14T06:11:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C C C H H H H H H H H H H H H -0.418816 -0.373043 -0.520070 0.390200 0.171261 -0.542405 0.218523 -0.449346 -0.435050 -0.650904 -0.327912 0.310898 -0.365685 0.230437 0.197994 0.271296 0.302234 0.226951 0.201508 0.220097 0.232204 0.248886 0.262621 0.247827 0.350293 0.00000 -9.92603 -9.91417 -9.90568 -9.90087 -9.89850 -9.89551 -9.89453 -9.89136 -0.95538 -0.89109 -0.79214 -0.75904 -0.72050 -0.66659 -0.66025 -0.63812 -0.57334 -0.55322 -0.53317 -0.50023 -0.49206 -0.46925 -0.43728 -0.43054 -0.41098 -0.38941 -0.38688 -0.38310 -0.36784 -0.35340 -0.34914 -0.33502 -0.33218 -0.31573 -0.30551 -0.29908 -0.28199 -0.25920 -0.23781 -0.18161 -0.17310 -0.16551 -0.04109 0.00270 0.02904 0.03873 0.05483 0.06809 0.09249 0.10502 0.11697 0.12013 0.13244 0.13433 0.14659 0.15439 0.16468 0.17405 0.17860 0.18799 0.19911 0.20306 0.21178 0.21769 0.22634 0.24544 0.25162 0.27404 0.27882 0.28821 0.29357 0.30400 0.32723 0.32792 0.34554 0.34931 0.35801 0.36774 0.37571 0.38169 0.39222 0.39506 0.40749 0.41446 0.41860 0.42312 0.43253 0.45050 0.46419 0.47032 0.48031 0.50609 0.51857 0.52919 0.53083 0.54442 0.58272 0.58849 0.59528 0.62178 0.64495 0.66271 0.67696 0.69571 0.71190 0.72101 0.74873 0.77001 0.79767 0.83063 0.86142 0.88456 0.91649 0.94033 0.95623 0.95806 0.95925 0.98126 0.98800 1.00579 1.03031 1.06959 1.09333 1.10674 1.11319 1.13009 1.17060 1.19030 1.23776 1.27664 1.31590 1.33004 1.41932 1.44938 1.45960 1.73801 22.30591 22.50797 22.56414 22.57521 22.59919 22.65376 22.67436 22.70472 22.74993 22.80183 31.46851 31.50155 41.53259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77967 -14.03791 -13.96705 -9.95476 -9.93049 -9.92603 -9.91417 -9.90568 -9.90087 -9.89850 -9.89551 -9.89453 -9.89136 -0.95538 -0.89109 -0.79214 -0.75904 -0.72050 -0.66659 -0.66025 -0.63812 -0.57334 -0.55322 -0.53317 -0.50023 -0.49206 -0.46925 -0.43728 -0.43054 -0.41098 -0.38941 -0.38688 -0.38310 -0.36784 -0.35340 -0.34914 -0.33502 -0.33218 -0.31573 -0.30551 -0.29908 -0.28199 -0.25920 -0.23781 -0.18161 -0.17310 -0.16551 -0.04109 0.00270 0.02904 0.03873 0.05483 0.06809 0.09249 0.10502 0.11697 0.12013 0.13244 0.13433 0.14659 0.15439 0.16468 0.17405 0.17860 0.18799 0.19911 0.20306 0.21178 0.21769 0.22634 0.24544 0.25162 0.27404 0.27882 0.28821 0.29357 0.30400 0.32723 0.32792 0.34554 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|24 H 1S|2S|25 H 1S|2S 1.13231 0.85944 0.94798 0.90125 1.16208 0.97389 1.31591 0.40097 0.21974 0.53169 1.15911 0.83118 0.82500 0.72280 0.98047 0.98972 1.15349 0.13036 0.15835 0.45510 1.15930 0.83123 0.83120 0.76379 1.02106 1.06254 0.99454 0.31636 0.35234 0.24065 1.17429 0.81402 0.74343 0.39191 0.89118 0.89069 0.83228 -0.20202 -0.12738 0.21487 1.17431 0.81383 0.74793 0.49020 0.90290 0.90931 0.81062 -0.11515 -0.10574 0.21020 1.17426 0.81417 0.72202 0.67047 0.89372 0.90311 0.88004 0.14383 0.20285 0.12699 1.17430 0.81399 0.75614 0.31381 0.92422 0.82886 0.84913 -0.08713 0.00498 0.20005 1.17436 0.81416 0.75223 0.52107 0.82453 0.94061 0.83016 0.16239 0.14681 0.26516 1.17438 0.81429 0.73317 0.61661 0.83419 0.88081 0.89388 0.11457 0.18183 0.14902 1.17426 0.81406 0.73594 0.57148 0.89836 0.92062 0.83006 0.14124 0.21623 0.28912 1.17433 0.81416 0.74615 0.52532 0.90578 0.92968 0.79388 0.04378 0.12727 0.25574 1.17446 0.81401 0.77138 0.32590 0.91262 0.78703 0.82592 -0.04570 -0.04184 0.19640 1.17434 0.81416 0.74782 0.54969 0.93081 0.89472 0.80054 0.14962 0.03482 0.25277 0.51152 0.25755 0.51236 0.29196 0.51481 0.21726 0.49446 0.20298 0.51626 0.26390 0.51572 0.28478 0.51343 0.26434 0.51492 0.25709 0.51143 0.24151 0.50298 0.22105 0.50336 0.23712 0.48679 0.16593 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C C C H H H H H H H H H H H H -0.445259 -0.405581 -0.572999 0.376729 0.161595 -0.531450 0.221659 -0.431483 -0.392731 -0.591372 -0.316090 0.279811 -0.349285 0.230922 0.195676 0.267926 0.302557 0.219839 0.199504 0.222229 0.227989 0.247058 0.275963 0.259519 0.347274 0.00000 -5.11968215e-01 -3.12214175e-01 -1.82426387e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3013 -0.7936 -0.4637 1.5931 -84.4205 -54.6868 -80.3786 -9.3481 2.1208 2.3148 -11.2585 18.4751 -7.2166 -9.3481 2.1208 2.3148 34.7799 -16.0148 2.1388 -9.4961 -13.6455 -18.8629 -4.8924 3.6469 3.0700 9.1777 -2699.0805 -790.4595 -163.8249 -120.2685 82.6201 -5.9312 46.0608 24.4614 16.3397 -529.1127 -425.4359 -218.8384 -12.6415 7.8887 -2.3196 0 -572.2379724 5.666E-9 7.336E-5 -8.3704371,13.7358098,-5.3653727,-6.9500551,1.5767309,1.7209932 C01 [X(C10H12N2O1)] -0.5119682 -0.3122142 -0.1824264 @ 0.000205819 0.000193441 -0.000022761 -0.000013637 0.000044425 0.000049537 -0.000140199 -0.000050746 0.000053803 0.000018782 -0.000023655 0.000026693 0.000022730 -0.000072851 -0.000039300 -0.000001173 -0.000016840 0.000034087 -0.000059170 0.000013006 0.000005012 0.000032811 0.000008392 -0.000015285 0.000176010 -0.000005783 -0.000085246 0.000075480 0.000115357 0.000000208 -0.000016006 0.000039514 0.000021765 -0.000317940 -0.000277594 0.000022290 0.000084477 -0.000114974 -0.000030844 0.000004617 0.000013285 -0.000017888 0.000006701 0.000005411 -0.000009401 -0.000006649 0.000018590 0.000033191 -0.000015405 0.000004302 -0.000012754 -0.000019778 0.000006245 0.000035128 -0.000035814 0.000004414 -0.000009219 0.000008238 -0.000025039 -0.000007928 -0.000005673 -0.000008516 0.000005291 -0.000023194 0.000043427 0.000006393 0.000012641 0.000054526 -0.000052930 0.000039532 0.000023441 0.000016462 -0.000033198 0.000008222 -0.000006304 164.11979999999994 AuxInfo=1/0/N:13,11,6,9,10,8,4,12,5,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONNC3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s1s10;s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000005202 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:13,11,6,9,10,8,4,12,5,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONNC3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s1s10;s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23625.inp" -scrdir="/scratch/" chk=000005202-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 000005202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000291 0.000073 0.023974 0.006402 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.560962e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 745.0942386679 154 360 154 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,11,6,9,10,8,4,12,5,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONNC3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s1s10;s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.586820 0.000000 7.020288 6.002175 0.000000 5.102104 2.292346 3.840850 0.000000 3.752631 2.285575 4.730854 1.454140 0.000000 5.762164 3.754384 2.485414 1.508746 2.653103 0.000000 4.203706 1.401710 5.977547 2.335215 1.439379 3.804074 0.000000 6.011941 1.402176 4.836017 1.397118 2.282220 2.595844 2.282662 0.000000 5.994059 4.630829 1.476278 2.556623 3.389697 1.552332 4.568695 3.577667 0.000000 2.477572 3.624775 4.965892 2.641226 1.422575 3.344841 2.466892 3.689475 3.789927 0.000000 3.705930 2.558360 7.157238 3.686341 2.496144 5.094076 1.412619 3.670201 5.747629 2.882562 0.000000 1.414424 4.172458 6.316262 3.850296 2.431925 4.731353 2.792461 4.643254 5.124530 1.408272 2.458216 0.000000 2.400237 3.772767 7.289038 4.264052 2.838847 5.457246 2.416363 4.646376 5.965096 2.477261 1.406263 1.425639 0.000000 6.817820 4.100917 2.675088 2.165446 3.528587 1.105168 4.473775 2.755274 2.160168 4.380167 5.840601 5.743180 6.362400 0.000000 5.460922 4.383685 2.708390 2.156868 2.902973 1.110884 4.196938 3.374026 2.176139 3.217557 5.355921 4.599505 5.505635 1.774971 0.000000 7.094106 2.174521 5.024489 2.247506 3.351227 3.002710 3.310299 1.088956 3.942095 4.739573 4.655043 5.730914 5.706786 2.749371 3.868138 0.000000 6.330466 1.016928 6.901780 3.268518 3.269601 4.684694 2.157052 2.158148 5.543639 4.553650 2.923785 4.930110 4.285912 4.905728 5.345825 2.557554 0.000000 6.590652 4.492521 2.103640 2.802378 3.734382 2.173611 4.655716 3.444068 1.105767 4.370461 5.865290 5.616884 6.261802 2.486646 3.082844 3.635141 5.291540 0.000000 5.116342 4.702056 2.186733 2.762945 3.093175 2.184524 4.329131 3.923378 1.117012 3.145788 5.314777 4.376660 5.319712 3.081456 2.549441 4.520693 5.652198 1.781674 0.000000 2.747679 4.482007 4.360545 2.982879 2.196478 3.165442 3.470715 4.257550 3.422008 1.097978 3.980479 2.185256 3.472618 4.240518 2.793939 5.220660 5.461094 4.213179 2.708887 0.000000 4.574190 2.907620 8.109370 4.529812 3.495032 5.999030 2.196868 4.224968 6.675227 3.978075 1.095555 3.452079 2.174375 6.651141 6.330007 5.081904 2.887668 6.682656 6.294826 5.075954 0.000000 2.569318 4.716081 8.308577 5.357328 3.931703 6.539767 3.422952 5.690033 7.001300 3.447530 2.184058 2.169444 1.093790 7.453682 6.548558 6.732884 5.096045 7.292574 6.294356 4.348319 2.524946 0.000000 7.581160 6.698994 1.024029 4.646380 5.475122 3.404163 6.677228 5.570247 2.119583 5.657233 7.814757 6.945208 7.918698 3.571617 3.705848 5.717243 7.567366 2.394178 2.617682 5.041324 8.749900 8.907148 0.000000 6.837431 6.441792 1.025108 4.175782 4.922428 2.764220 6.273568 5.317748 2.113191 4.940339 7.388058 6.275708 7.375626 3.042727 2.554726 5.597018 7.389130 2.994437 2.553092 4.167694 8.395217 8.366363 1.698446 0.000000 0.988905 6.010338 6.534220 5.139683 3.942434 5.541489 4.687243 6.220702 5.669010 2.534153 4.437830 1.988551 3.244063 6.613193 5.118375 7.273615 6.844087 6.379535 4.763748 2.381920 5.389165 3.542594 7.072135 6.245859 0.000000 C10H12N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,11,6,9,10,8,4,12,5,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONNC3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s1s10;s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1618851 0.5314813 0.3775571 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= 5253 NPrTT= 26874 LenC2= 4897 LenP2D= 16974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.65D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -572.003872396435 -572.060017469899 -0.056145073464 -572.207236874274 -0.147219404376 -572.220192976346 -0.012956102072 -572.236495099767 -0.016302123420 -572.237875268549 -0.001380168783 -572.237931183055 -0.000055914506 -572.237939211375 -0.000008028319 -572.237940377976 -0.000001166601 -572.237928835205 0.000011542770 -572.237928992266 -0.000000157061 -572.237928969988 0.000000022278 -572.237929059490 -0.000000089501 -572.237929063769 -0.000000004279 -572.237929063917 -0.000000000148 -572.237929063928 -0.000000000012 -572.237929063942 -0.000000000013 -572.237929064 17 5.694059769155e+02 -2.823624648293e+03 9.368865036456e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182100. IVT= 92160 IEndB= 92160 NGot= 4160749568 MDV= 4089429329 LenX= 4089429329 LenY= 4089405172 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097371. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 3.32D+02 9.79D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 7.90D+01 1.42D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 5.34D-01 6.06D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 2.30D-04 1.52D-03. 46 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 3.16D-08 1.50D-05. 6 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 1.50D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 7.82D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 354 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.008 -9.957 144.098 9.165 5.638 67.624 297.423 -37.196 304.071 26.530 18.417 106.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT723.900S 2017-04-14T06:13:04.000+02:00 -18.77967 -14.03791 -13.96705 -9.95475 -9.93049 -9.92603 -9.91417 -9.90568 -9.90086 -9.89849 -9.89550 -9.89453 -9.89136 -0.95538 -0.89109 -0.79214 -0.75902 -0.72050 -0.66659 -0.66025 -0.63812 -0.57334 -0.55322 -0.53317 -0.50022 -0.49206 -0.46925 -0.43728 -0.43054 -0.41098 -0.38941 -0.38688 -0.38310 -0.36784 -0.35339 -0.34914 -0.33502 -0.33218 -0.31573 -0.30551 -0.29907 -0.28199 -0.25919 -0.23781 -0.18161 -0.17310 -0.16551 -0.04109 0.00270 0.02904 0.03873 0.05483 0.06809 0.09251 0.10503 0.11697 0.12013 0.13244 0.13434 0.14659 0.15439 0.16469 0.17405 0.17860 0.18799 0.19911 0.20307 0.21178 0.21770 0.22634 0.24542 0.25163 0.27407 0.27885 0.28821 0.29359 0.30400 0.32724 0.32792 0.34555 0.34931 0.35802 0.36777 0.37571 0.38170 0.39223 0.39505 0.40756 0.41447 0.41861 0.42312 0.43252 0.45051 0.46419 0.47033 0.48031 0.50611 0.51857 0.52919 0.53084 0.54440 0.58272 0.58849 0.59529 0.62178 0.64496 0.66270 0.67696 0.69572 0.71190 0.72102 0.74873 0.77001 0.79768 0.83062 0.86144 0.88457 0.91649 0.94033 0.95624 0.95806 0.95925 0.98126 0.98801 1.00580 1.03030 1.06958 1.09332 1.10674 1.11320 1.13010 1.17061 1.19030 1.23776 1.27663 1.31590 1.33005 1.41933 1.44938 1.45959 1.73800 22.30591 22.50798 22.56414 22.57520 22.59919 22.65377 22.67437 22.70472 22.74993 22.80184 31.46850 31.50154 41.53260 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C C C H H H H H H H H H H H H -0.445279 -0.405542 -0.572995 0.376757 0.161652 -0.531477 0.221525 -0.431472 -0.392697 -0.591468 -0.316054 0.279889 -0.349248 0.230931 0.195669 0.267909 0.302560 0.219830 0.199493 0.222232 0.227988 0.247049 0.275962 0.259518 0.347268 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.098010 -0.102982 -0.037514 0.376757 0.161652 -0.104877 0.221525 -0.163563 0.026625 -0.369236 -0.088067 0.279889 -0.102199 0.00000 -4.94596481e-01 3.31801955e-01 1.95264072e-01 1.63007541e+02 -9.95673448e+00 1.44097992e+02 9.16503223e+00 5.63751556e+00 6.76237531e+01 -16.4036 -11.7882 -10.4829 -0.0007 -0.0006 -0.0004 40.2582 70.1553 82.2074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.0366 70.0946 82.1977 145.4762 188.2454 215.0773 215.4003 316.7771 326.3323 329.8779 359.9642 404.2521 421.3784 442.5912 483.1139 493.7042 577.0368 586.6878 597.8123 643.1558 706.4474 743.9861 758.5168 788.1041 795.0855 804.7021 818.8574 829.3576 922.1175 929.6835 938.3270 1011.3422 1053.5183 1091.9615 1095.7141 1117.5193 1120.8241 1145.0046 1204.3044 1220.1415 1243.9514 1251.3491 1282.4378 1303.6202 1314.2587 1337.8389 1376.5759 1395.2367 1440.1576 1462.0749 1466.2274 1480.2011 1491.8833 1562.4550 1600.7364 1635.6528 1636.3717 2884.2135 2959.3299 3026.6654 3051.7874 3112.3493 3136.7330 3173.8872 3218.5861 3457.0787 3585.0913 3585.9810 3616.8872 2.9472 2.4554 3.1727 5.4205 2.8996 1.2232 3.6298 2.0259 1.6188 3.6062 3.7461 5.7419 2.8267 5.6700 1.2056 4.0507 1.8170 2.0183 3.0074 3.7404 4.5411 3.5347 3.1567 1.3459 1.5835 1.5381 3.5755 1.8633 4.1233 1.3315 1.8166 2.2018 2.5149 2.2855 1.8393 1.4750 1.4063 1.2872 1.7067 1.4337 2.9518 1.4202 1.1887 1.8184 1.7195 1.8824 1.3923 4.4432 2.9840 3.6407 1.1491 4.2350 1.0881 6.1152 6.2249 5.1833 1.1645 1.0713 1.0664 1.0866 1.0972 1.0914 1.0896 1.0954 1.0983 1.0448 1.0976 1.0660 1.0809 0.0028 0.0071 0.0126 0.0676 0.0605 0.0333 0.0992 0.1198 0.1016 0.2312 0.2860 0.5529 0.2957 0.6544 0.1658 0.5817 0.3565 0.4093 0.6333 0.9116 1.3353 1.1528 1.0701 0.4925 0.5898 0.5868 1.4125 0.7551 2.0657 0.6780 0.9424 1.3269 1.6446 1.6056 1.3011 1.0853 1.0409 0.9943 1.4584 1.2575 2.6912 1.3103 1.1518 1.8207 1.7500 1.9850 1.5545 5.0961 3.6464 4.5854 1.4555 5.4669 1.4268 8.7959 9.3977 8.1703 1.8372 5.2508 5.5024 5.8645 6.0205 6.2291 6.3163 6.5015 6.7033 7.3571 8.3115 8.0763 8.3312 1.8212 3.9816 0.4183 5.3863 4.1565 44.6606 3.1285 34.0609 97.4684 13.4192 26.6529 4.7092 16.7451 1.3406 106.7830 7.2965 155.0976 70.2083 55.4984 9.3473 6.6775 0.6069 4.0830 9.4235 57.4108 4.9994 14.1634 33.7888 23.7740 0.1218 2.7244 2.0630 23.7358 10.8171 70.7193 67.3837 36.5998 131.9950 7.5689 6.6956 18.0175 6.9795 2.1556 0.5260 1.1001 16.2034 13.7432 21.8977 11.8556 44.3733 9.8888 68.2724 5.5862 0.6668 22.3292 24.1282 44.2694 103.0648 39.0730 22.2840 38.7336 18.4272 11.0480 8.5364 1.1501 0.9282 0.1672 27.5786 60.4686 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.12 0.03 -0.07 -0.05 -0.05 0.05 -0.12 0.13 0.04 0.01 -0.08 -0.03 0.03 -0.05 -0.02 0.04 -0.11 -0.05 -0.01 -0.03 0.03 -0.03 -0.08 0.00 -0.13 0.15 0.04 0.07 -0.03 -0.05 -0.01 0.01 0.05 0.08 0.01 -0.03 0.03 0.03 0.02 0.09 -0.17 -0.29 0.12 -0.28 0.12 -0.05 -0.10 0.00 -0.08 -0.04 0.07 -0.19 0.32 -0.13 -0.20 0.20 0.26 0.10 -0.04 -0.08 -0.04 0.03 0.09 0.04 0.06 0.03 -0.23 0.33 0.05 -0.07 -0.03 0.21 0.15 0.02 -0.10 0.07 0.02 0.04 0.00 -0.01 -0.02 -0.17 0.16 -0.04 0.00 -0.04 0.06 0.01 -0.02 0.03 -0.02 0.00 0.04 0.01 0.00 -0.02 -0.01 -0.03 0.03 0.01 -0.15 -0.05 0.04 -0.02 0.05 0.02 0.03 -0.07 0.05 0.01 0.01 0.04 0.04 -0.05 -0.03 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