Gaussian 09 GINC-KIMIK2079 CBGUSER 000219950 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.15989999999994 0 1 AuxInfo=1/0/N:16,15,14,13,12,10,9,8,7,11,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s1s5;s6;s8;s9s13;s10;s12s15;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21536.inp" -scrdir="/scratch/" chk=000219950.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219950 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 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 R27 R28 R29 R30 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 11 28 3 4 8 5 9 6 10 7 11 7 12 17 13 18 14 19 15 20 21 22 16 23 14 24 25 16 26 27 1.4361 0.9802 1.4168 1.4576 1.4214 1.454 1.4214 1.4138 1.4213 1.3615 1.5092 1.4446 1.4213 1.0906 1.3804 1.0911 1.3803 1.0952 1.3809 1.0913 1.1101 1.1071 1.3805 1.0889 1.4136 1.0888 1.0889 1.4147 1.0889 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 11 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 13 3 3 14 4 4 15 1 1 1 5 5 21 6 6 16 8 8 14 9 9 13 10 10 16 12 12 15 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 4 8 8 5 9 9 6 10 10 7 11 11 7 12 12 6 17 17 13 18 18 14 19 19 15 20 20 5 21 22 21 22 22 16 23 23 14 24 24 13 25 25 16 26 26 15 27 27 110.2855 119.8698 118.937 121.1931 119.3272 119.1131 121.5597 119.2135 122.1569 118.6295 120.492 120.2244 119.2683 119.6353 119.8222 120.5424 121.4551 121.2889 117.2553 120.9741 119.0027 120.0232 120.8666 119.0621 120.0647 120.854 119.0409 120.1051 112.7802 102.9531 107.6882 111.5734 112.4603 108.8732 120.394 119.1233 120.4826 120.0322 120.5863 119.3814 120.0728 120.5181 119.4089 120.2777 120.4922 119.2301 120.0227 120.6656 119.3117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 28 28 28 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 6 6 3 3 11 11 3 3 3 7 7 7 4 4 12 12 4 4 7 7 2 2 18 18 3 3 19 19 4 4 20 20 6 6 23 23 8 8 24 24 10 10 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 11 11 11 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 5 21 22 5 9 5 9 6 10 6 10 13 18 13 18 7 11 7 11 14 19 14 19 7 12 7 12 15 20 15 20 6 17 6 17 1 21 22 1 21 22 5 17 5 17 16 23 16 23 14 24 14 24 13 25 13 25 16 26 16 26 15 27 15 27 9 25 9 25 12 27 12 27 -47.2149 -167.5998 77.4555 -0.7662 179.2249 179.3173 -0.6915 0.1062 -179.7849 -179.9793 0.1296 0.2382 -179.7742 -179.6771 0.3105 1.014 -177.5524 -178.977 2.4567 0.6774 -178.3852 -179.3317 1.6057 0.3355 -179.8013 -179.7695 0.0937 179.8192 -0.1709 -0.0725 179.9374 -0.5806 179.7471 177.9994 -1.673 -53.0969 62.2107 -175.116 128.3192 -116.3732 6.3002 -0.0972 179.5879 -179.9594 -0.2744 -0.051 179.9688 179.8109 -0.1692 0.2502 -179.8892 -179.7373 0.1233 -0.1924 179.939 178.8609 -1.0077 0.0072 -179.9913 179.9972 -0.0013 -0.0154 -179.996 179.9645 -0.0161 -0.2758 179.5942 179.8619 -0.2681 0.0376 -179.9816 -179.9639 0.0169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6769 LenP2D= 23171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.62D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00601 0.01110 0.01434 0.01577 0.01620 0.01687 0.01727 0.01756 0.01870 0.01969 0.01987 0.01991 0.02006 0.02045 0.02076 0.02079 0.02111 0.02123 0.02143 0.02156 0.02183 0.02222 0.02232 0.06341 0.07236 0.11892 0.14420 0.15011 0.15957 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16033 0.16757 0.21470 0.21993 0.22006 0.22537 0.22924 0.23545 0.24504 0.24851 0.24961 0.25465 0.28049 0.31052 0.32452 0.32909 0.34261 0.34325 0.34671 0.34738 0.34892 0.34936 0.34942 0.34947 0.34959 0.35283 0.37401 0.37891 0.38883 0.39574 0.39902 0.40452 0.40839 0.42174 0.42984 0.43441 0.45038 0.47286 0.47371 0.48504 0.48746 0.50921 0.51652 RFO step: Lambda=-1.89886377D-06. 1 2 3 0.00129635 0.00000133 0.00000000 0.00000119 0.00000021 0.00000021 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 R27 R28 R29 R30 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 A44 A45 A46 A47 A48 A49 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.79699 1.87290 2.73012 2.77151 2.70020 2.75720 2.70436 2.72483 2.69961 2.61897 2.86896 2.72696 2.70077 2.07529 2.64766 2.06748 2.64557 2.06637 2.64984 2.06747 2.08638 2.09562 2.64478 2.07230 2.68850 2.07035 2.07015 2.69117 2.07036 2.06975 1.89475 2.08990 2.06301 2.13028 2.09141 2.08306 2.10871 2.07491 2.15059 2.05769 2.08711 2.11499 2.08070 2.08664 2.09271 2.10381 2.13627 2.08749 2.05941 2.12059 2.09347 2.06912 2.11222 2.07502 2.09556 2.11862 2.09607 2.06849 1.98964 1.80486 1.92350 1.94302 1.91056 1.88795 2.11027 2.07286 2.10006 2.09628 2.09264 2.09425 2.09110 2.09712 2.09494 2.10175 2.09077 2.09067 2.08534 2.10268 2.09516 -0.86446 -2.97673 1.29182 -0.01495 3.12939 3.12460 -0.01425 0.00370 -3.13687 -3.13577 0.00685 0.00354 -3.13728 -3.14015 0.00222 0.01476 -3.09698 -3.12962 0.04183 0.01637 -3.09532 -3.12245 0.04905 0.00777 3.14141 -3.13479 -0.00116 3.14111 0.00073 0.00053 -3.13985 -0.00314 -3.13835 3.10919 -0.02603 -1.08763 0.94584 3.03229 2.08371 -2.16600 -0.07956 -0.00823 3.12709 3.14138 -0.00649 0.00097 -3.13862 3.13452 -0.00507 0.00554 3.14122 -3.13681 -0.00113 -0.00731 -3.14090 3.10403 -0.02956 0.00031 -3.14144 3.14071 -0.00104 -0.00011 -3.14099 3.13945 -0.00143 -0.00373 3.12987 -3.13941 -0.00581 -0.00053 3.14035 3.14122 -0.00108 0.00032 -0.00024 0.00001 0.00017 0.00016 0.00042 0.00010 -0.00022 0.00016 -0.00014 0.00014 0.00029 0.00007 -0.00005 -0.00011 0.00001 0.00002 -0.00005 -0.00002 0.00001 -0.00001 -0.00005 0.00003 0.00000 0.00020 0.00000 -0.00001 0.00015 -0.00001 0.00001 -0.00004 0.00008 0.00013 -0.00021 -0.00012 -0.00011 0.00024 0.00003 -0.00010 0.00007 -0.00002 0.00010 -0.00008 -0.00002 0.00000 0.00002 0.00006 0.00005 -0.00011 -0.00004 -0.00004 0.00008 0.00001 0.00005 -0.00006 -0.00002 -0.00007 0.00009 0.00009 -0.00009 -0.00015 0.00010 0.00009 -0.00005 -0.00001 0.00002 0.00000 -0.00005 0.00003 0.00001 0.00006 -0.00001 -0.00004 -0.00006 0.00005 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00013 0.00004 -0.00001 0.00004 -0.00002 0.00002 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00003 -0.00003 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00003 -0.00002 -0.00001 0.00005 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00017 -0.00001 -0.00002 -0.00008 -0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00006 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00002 0.00004 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 -0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00004 -0.00001 0.00005 0.00011 0.00001 -0.00007 -0.00001 -0.00005 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00029 0.00024 0.00025 0.00012 0.00030 0.00001 0.00018 0.00004 -0.00001 0.00016 0.00010 -0.00008 -0.00003 -0.00019 -0.00014 -0.00017 0.00011 -0.00035 -0.00007 -0.00016 -0.00019 0.00002 -0.00002 -0.00015 -0.00005 -0.00010 0.00000 0.00005 0.00004 0.00000 -0.00001 0.00006 -0.00001 -0.00021 -0.00028 -0.00017 -0.00009 -0.00012 0.00011 0.00019 0.00016 0.00010 0.00017 0.00000 0.00006 0.00000 -0.00001 0.00010 0.00010 -0.00006 0.00000 -0.00011 -0.00004 0.00002 0.00001 0.00005 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00009 0.00010 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00121 -0.00044 0.00004 0.00060 0.00041 0.00095 0.00015 -0.00041 0.00038 -0.00022 0.00015 0.00068 0.00013 -0.00015 -0.00017 -0.00003 0.00002 -0.00011 0.00002 -0.00003 -0.00014 -0.00019 0.00009 -0.00001 0.00037 0.00000 -0.00005 0.00024 -0.00004 0.00003 -0.00030 0.00021 0.00036 -0.00057 -0.00037 -0.00035 0.00072 0.00009 -0.00021 0.00012 0.00001 0.00002 -0.00003 -0.00017 -0.00004 0.00021 0.00022 0.00027 -0.00050 -0.00011 -0.00018 0.00030 0.00011 0.00039 -0.00050 0.00004 -0.00042 0.00038 -0.00017 -0.00083 -0.00084 0.00106 0.00101 -0.00035 -0.00001 0.00012 -0.00011 -0.00016 0.00010 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2.79804 1.87246 2.73013 2.77203 2.70058 2.75815 2.70450 2.72438 2.69997 2.61873 2.86917 2.72763 2.70089 2.07514 2.64748 2.06746 2.64558 2.06626 2.64984 2.06746 2.08628 2.09544 2.64485 2.07229 2.68888 2.07035 2.07010 2.69143 2.07031 2.06978 1.89442 2.09013 2.06341 2.12965 2.09104 2.08270 2.10944 2.07500 2.15033 2.05785 2.08711 2.11505 2.08063 2.08648 2.09267 2.10401 2.13648 2.08779 2.05889 2.12045 2.09326 2.06947 2.11231 2.07538 2.09511 2.11861 2.09565 2.06893 1.98958 1.80405 1.92259 1.94406 1.91152 1.88762 2.11023 2.07297 2.09998 2.09611 2.09276 2.09430 2.09129 2.09708 2.09479 2.10151 2.09097 2.09071 2.08549 2.10256 2.09514 -0.86774 -2.98071 1.28905 -0.01586 3.13040 3.12326 -0.01366 0.00449 -3.13707 -3.13454 0.00709 0.00349 -3.13697 -3.14063 0.00210 0.01502 -3.09632 -3.13131 0.04053 0.01548 -3.09617 -3.12139 0.05014 0.00774 -3.14124 -3.13389 0.00032 3.14094 0.00043 -0.00062 -3.14113 -0.00261 -3.13663 3.10933 -0.02469 -1.08791 0.94521 3.03251 2.08383 -2.16624 -0.07894 -0.00887 3.12527 3.14016 -0.00889 0.00025 -3.13954 3.13439 -0.00540 0.00533 -3.14127 -3.13739 -0.00080 -0.00668 -3.14023 3.10463 -0.02892 0.00035 -3.14136 3.14088 -0.00084 -0.00054 -3.14102 3.13923 -0.00125 -0.00381 3.12975 -3.14040 -0.00683 0.00024 3.14072 -3.14123 -0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000416 0.000083 0.009871 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.157058e-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 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 11 28 3 4 8 5 9 6 10 7 11 7 12 17 13 18 14 19 15 20 21 22 16 23 14 24 25 16 26 27 1.4801 0.9911 1.4447 1.4666 1.4289 1.459 1.4311 1.4419 1.4286 1.3859 1.5182 1.443 1.4292 1.0982 1.4011 1.0941 1.4 1.0935 1.4022 1.0941 1.1041 1.109 1.3996 1.0966 1.4227 1.0956 1.0955 1.4241 1.0956 1.0953 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A44 A45 A46 A47 A48 A49 11 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 13 3 3 14 4 4 15 1 1 1 5 5 21 6 6 16 8 8 14 9 9 13 10 10 16 12 12 15 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 4 8 8 5 9 9 6 10 10 7 11 11 7 12 12 6 17 17 13 18 18 14 19 19 15 20 20 5 21 22 21 22 22 16 23 23 14 24 24 13 25 25 16 26 26 15 27 27 108.5613 119.7424 118.2015 122.056 119.8288 119.3508 120.8203 118.8838 123.2195 117.8967 119.5828 121.18 119.2154 119.5557 119.9035 120.5392 122.3994 119.6042 117.9954 121.501 119.9469 118.5521 121.0213 118.89 120.0665 121.3879 120.0962 118.5159 113.9977 103.411 110.2086 111.3266 109.4672 108.1718 120.9094 118.766 120.3245 120.1079 119.8997 119.9915 119.8111 120.156 120.0314 120.4212 119.7925 119.7863 119.4813 120.4749 120.0438 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 28 28 28 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 6 6 3 3 11 11 3 3 3 7 7 7 4 4 12 12 4 4 7 7 2 2 18 18 3 3 19 19 4 4 20 20 6 6 23 23 8 8 24 24 10 10 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 11 11 11 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 5 21 22 5 9 5 9 6 10 6 10 13 18 13 18 7 11 7 11 14 19 14 19 7 12 7 12 15 20 15 20 6 17 6 17 1 21 22 1 21 22 5 17 5 17 16 23 16 23 14 24 14 24 13 25 13 25 16 26 16 26 15 27 15 27 9 25 9 25 12 27 12 -49.5297 -170.554 74.0159 -0.8565 179.3008 179.0264 -0.8163 0.2117 -179.7294 -179.6666 0.3923 0.2028 -179.7532 -179.9171 0.1269 0.8458 -177.4436 -179.3139 2.3967 0.9377 -177.3488 -178.9033 2.8101 0.4454 -180.0107 -179.6103 -0.0665 179.9722 0.0416 0.0305 -179.9001 -0.1796 -179.8145 178.1436 -1.4913 -62.3168 54.1929 173.7372 119.3876 -124.1027 -4.5584 -0.4715 179.1689 179.9876 -0.372 0.0555 -179.8298 179.5948 -0.2905 0.3173 -180.0211 -179.7262 -0.0645 -0.4187 -179.9604 177.8478 -1.6938 0.018 -179.9914 179.9496 -0.0597 -0.0063 -179.9655 179.8772 -0.0819 -0.2139 179.3284 -179.8752 -0.3329 -0.0306 179.9287 -180.0212 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,15,14,13,12,10,9,8,7,11,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s1s5;s6;s8;s9s13;s10;s12s15;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.379187 0.000000 3.026281 1.416802 0.000000 5.119370 1.457577 2.487734 0.000000 2.453295 2.477817 1.454033 2.854953 0.000000 4.780363 2.476881 2.853226 1.413810 2.448095 0.000000 3.545690 2.839580 2.444767 2.470937 1.361489 1.444593 0.000000 5.316717 1.421371 2.444661 2.508158 3.773823 3.783908 4.260557 0.000000 2.910259 2.446937 1.421444 3.783130 2.509624 4.274552 3.745707 2.796152 0.000000 6.513253 2.519856 3.799739 1.421258 4.275403 2.438114 3.762538 2.950219 4.966512 0.000000 1.436130 3.860013 2.569294 4.363590 1.509218 3.825615 2.478015 5.013444 2.959666 5.783610 0.000000 5.972474 3.781090 4.274471 2.453067 3.737596 1.421288 2.488707 4.960732 5.695797 2.801654 4.964804 0.000000 5.243289 2.438347 2.817902 3.773622 4.271816 4.915222 5.090952 1.380443 2.420513 4.330616 5.206806 6.194658 0.000000 4.180392 2.819446 2.436979 4.276986 3.772273 5.114174 4.881655 2.420154 1.380286 5.178917 4.339391 6.506115 1.413591 0.000000 7.399971 3.780711 4.924745 2.437155 5.095125 2.807398 4.251984 4.330911 6.197287 1.380854 6.562491 2.421043 5.711232 6.522906 0.000000 7.167519 4.280360 5.119258 2.823048 4.878747 2.431264 3.751400 5.177183 6.508027 2.424494 6.216407 1.380451 6.522548 7.099371 1.414740 0.000000 3.820121 3.929662 3.446701 3.437870 2.141339 2.172375 1.090590 5.350841 4.646751 4.608809 2.693538 2.678431 6.161549 5.865332 4.850565 4.054518 0.000000 6.342846 2.171319 3.429635 2.721084 4.645959 4.125478 4.899518 1.091090 3.887241 2.592002 5.980648 5.079141 2.145541 3.411679 3.915826 4.998038 5.968549 0.000000 2.222072 3.435351 2.175383 4.659702 2.729201 4.907064 4.083632 3.891180 1.095174 5.930955 2.571163 6.306160 3.415947 2.149234 7.096420 7.259598 4.805783 4.982248 0.000000 7.023380 2.741138 4.148502 2.171843 4.921656 3.424494 4.638773 2.601586 5.089985 1.091344 6.414747 3.892997 3.921371 5.005091 2.146990 3.415977 5.565983 1.882114 6.136981 0.000000 2.002371 4.222833 2.907537 4.869287 2.177634 4.458875 3.199622 5.237430 2.992319 6.266046 1.110094 5.620815 5.270083 4.293773 7.108072 6.831954 3.440353 6.236010 2.453952 6.820823 0.000000 2.062621 4.663219 3.504925 4.887836 2.186366 4.050013 2.605845 5.924116 4.052002 6.272841 1.107134 4.944048 6.241105 5.431968 6.857065 6.286005 2.348273 6.828415 3.655796 7.030246 1.803655 0.000000 6.098593 4.645782 4.892873 3.433476 4.058902 2.170802 2.701303 5.915042 6.294815 3.890582 5.038751 1.088948 7.083628 7.246866 3.413712 2.148621 2.430156 6.117560 6.760045 4.981927 5.723951 4.776367 0.000000 6.226788 3.428691 3.906662 4.655768 5.360599 5.888376 6.157133 2.149608 3.400046 4.978283 6.265081 7.106378 1.088833 2.166585 6.343941 7.297280 7.234073 2.480420 4.305811 4.362464 6.279440 7.312726 8.042019 0.000000 4.601490 3.908236 3.427295 5.365778 4.656001 6.178623 5.851774 3.400054 2.148772 6.240888 4.970836 7.579247 2.166905 1.088860 7.594884 8.188190 6.787747 4.302226 2.481953 6.001562 4.800210 6.073509 8.293328 2.482473 0.000000 8.451845 4.666183 5.900546 3.427344 6.162883 3.896253 5.340840 4.983010 7.110960 2.149067 7.639903 3.399691 6.347084 7.300149 1.088927 2.166057 5.919209 4.362631 8.056135 2.480811 8.166832 7.945985 4.304014 6.842636 8.346324 0.000000 8.092400 5.369076 6.183283 3.911684 5.847336 3.424089 4.636560 6.239173 7.581253 3.402662 7.113884 2.150383 7.594299 8.188116 2.166801 1.088756 4.754768 5.994644 8.306352 4.304183 7.742154 7.069302 2.488145 8.343036 9.276929 2.479495 0.000000 0.980215 4.297005 3.102000 4.940066 2.571914 4.603010 3.483783 5.240213 3.155647 6.277679 1.999849 5.739637 5.263896 4.341410 7.122055 6.890574 3.773056 6.206819 2.699721 6.797174 2.838745 2.449223 5.880868 6.238062 4.830721 8.153116 7.795947 0.000000 0.8602459 0.4573058 0.3036854 -9.91479 -9.91449 -9.90702 -9.90670 -9.90604 -9.90559 -9.90529 -9.90380 -9.90271 -9.90100 -9.89644 -0.94073 -0.81260 -0.77890 -0.74798 -0.71088 -0.69294 -0.66861 -0.65982 -0.61929 -0.57470 -0.56445 -0.55183 -0.52747 -0.48924 -0.48096 -0.45524 -0.44078 -0.43174 -0.41959 -0.40189 -0.39164 -0.38413 -0.37954 -0.37710 -0.37343 -0.36106 -0.35311 -0.32548 -0.32384 -0.32025 -0.29844 -0.29010 -0.28361 -0.27224 -0.25912 -0.24216 -0.21663 -0.20670 -0.19932 -0.07027 -0.06302 -0.03191 -0.00393 0.02553 0.06024 0.09074 0.09329 0.10135 0.11026 0.11498 0.12572 0.13361 0.13523 0.13850 0.14972 0.15922 0.16270 0.16552 0.18673 0.20109 0.21076 0.21529 0.22077 0.22997 0.23821 0.24918 0.25798 0.25915 0.27613 0.27653 0.28421 0.28690 0.29805 0.30371 0.31458 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13229 0.85955 0.94297 0.89339 1.13021 1.35791 0.97357 0.40627 0.55054 0.18968 1.17430 0.81370 0.75247 0.44431 0.91915 0.92863 0.77736 -0.13591 -0.13176 0.21196 1.17430 0.81373 0.75076 0.46826 0.93274 0.91119 0.78317 -0.13257 -0.11316 0.20875 1.17430 0.81370 0.75261 0.45802 0.92235 0.92548 0.77821 -0.06565 -0.12455 0.20940 1.17433 0.81376 0.75221 0.39266 0.93505 0.90149 0.77589 -0.04998 -0.28491 0.22213 1.17431 0.81375 0.75463 0.43205 0.92915 0.92331 0.77551 -0.06831 -0.38954 0.19801 1.17433 0.81387 0.74807 0.58561 0.93639 0.93219 0.76659 0.34623 0.25730 0.25953 1.17432 0.81397 0.75054 0.53579 0.94418 0.92488 0.76773 0.12669 0.11126 0.24339 1.17434 0.81394 0.75233 0.56266 0.93254 0.95182 0.74745 0.11529 0.07442 0.23957 1.17433 0.81397 0.75161 0.52828 0.92965 0.94034 0.76520 0.02506 0.17891 0.24234 1.17434 0.81411 0.73990 0.67142 0.84719 0.93619 0.83295 0.16861 0.19558 0.13477 1.17434 0.81396 0.75292 0.54400 0.92269 0.94629 0.76319 0.08070 0.21369 0.24889 1.17437 0.81407 0.75359 0.52860 0.92765 0.94062 0.75568 -0.01022 0.14299 0.24041 1.17437 0.81407 0.75322 0.53648 0.94117 0.92741 0.75757 0.14182 -0.01366 0.24343 1.17437 0.81408 0.75351 0.52756 0.94032 0.92537 0.75855 0.08011 0.05310 0.24133 1.17437 0.81411 0.75404 0.52617 0.94762 0.91828 0.75941 0.14116 -0.02486 0.23867 0.51895 0.23328 0.52149 0.25552 0.51042 0.18255 0.52107 0.25593 0.51242 0.26493 0.51852 0.25960 0.52010 0.23130 0.51949 0.24830 0.51924 0.24734 0.51919 0.24776 0.51931 0.24728 0.49130 0.16405 -1.6717 -0.2522 0.3831 1.7335 -89.8945 -82.2113 -95.8958 -5.2107 -0.1596 -1.0759 -0.5607 7.1226 -6.5619 -5.2107 -0.1596 -1.0759 -54.5229 -19.9043 8.6828 -19.6659 -33.8482 -1.0831 11.9071 10.7622 4.1012 0.6914 -2811.0446 -1524.6559 -142.7665 -179.4874 -39.2744 -118.4560 25.1658 -8.2162 61.7473 -774.3464 -551.0504 -301.6116 -6.5624 -5.1112 14.7049 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 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,15,14,13,12,10,9,8,7,11,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s1s5;s6;s8;s9s13;s10;s12s15;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.535068 0.000000 3.176000 1.444717 0.000000 5.226718 1.466620 2.518037 0.000000 2.514635 2.512574 1.459050 2.898126 0.000000 4.821837 2.504615 2.879858 1.441919 2.479167 0.000000 3.566183 2.862320 2.458879 2.492839 1.385899 1.443043 0.000000 5.495182 1.428885 2.465770 2.533218 3.804383 3.828005 4.290196 0.000000 3.117646 2.482340 1.431083 3.822655 2.513247 4.310895 3.768183 2.821505 0.000000 6.627880 2.547049 3.846703 1.428571 4.325085 2.459166 3.782035 3.007691 5.028491 0.000000 1.480106 3.910733 2.593719 4.415465 1.518189 3.857238 2.505907 5.058821 2.979559 5.841516 0.000000 5.984401 3.816007 4.308936 2.485248 3.774132 1.429186 2.494163 5.017112 5.739971 2.822924 4.997022 0.000000 5.453603 2.469185 2.844795 3.818622 4.303760 4.973497 5.132082 1.401083 2.442195 4.408659 5.251947 6.265522 0.000000 4.407555 2.861394 2.464332 4.327912 3.798161 5.170809 4.923111 2.446812 1.399973 5.257513 4.378622 6.572733 1.422691 0.000000 7.491312 3.827709 4.985739 2.468547 5.155878 2.834594 4.277618 4.409584 6.273605 1.402236 6.625926 2.438979 5.810369 6.619781 0.000000 7.218784 4.333418 5.179236 2.867390 4.939290 2.460954 3.778048 5.256789 6.580265 2.452886 6.273891 1.399557 6.620076 7.193611 1.424106 0.000000 3.769057 3.960363 3.458393 3.474711 2.151857 2.185442 1.098194 5.388325 4.661021 4.642729 2.695144 2.697434 6.204848 5.902308 4.889226 4.093183 0.000000 6.520846 2.190769 3.463742 2.769205 4.697049 4.198660 4.952984 1.094063 3.915295 2.680426 6.041485 5.169903 2.150651 3.429433 4.028638 5.112261 6.034692 0.000000 2.443822 3.467939 2.180767 4.695173 2.723536 4.934990 4.101236 3.914518 1.093476 5.985937 2.582545 6.340051 3.435637 2.165532 7.163531 7.321432 4.810200 5.008248 0.000000 7.193079 2.794773 4.227120 2.192089 4.996342 3.459001 4.677904 2.693834 5.189590 1.094056 6.502385 3.916624 4.036910 5.121685 2.151282 3.434061 5.615299 2.002828 6.230184 0.000000 2.041495 4.235847 2.875753 4.918794 2.177857 4.520715 3.264347 5.222713 2.906431 6.326478 1.104066 5.702906 5.226082 4.223381 7.194405 6.932311 3.508493 6.243045 2.342757 6.898245 0.000000 2.134121 4.667270 3.497486 4.879696 2.157974 4.012371 2.571015 5.931396 4.064967 6.263371 1.108952 4.902125 6.263245 5.462688 6.845319 6.266152 2.284788 6.848609 3.682828 7.050714 1.792321 0.000000 6.067587 4.683190 4.922837 3.471209 4.088400 2.180271 2.704866 5.972160 6.332051 3.919485 5.058347 1.096615 7.152361 7.308547 3.438610 2.170514 2.442500 6.210779 6.785297 5.013234 5.810468 4.722828 0.000000 6.452343 3.457923 3.940378 4.697985 5.399329 5.948371 6.202361 2.166491 3.433723 5.053447 6.319216 7.179086 1.095583 2.186923 6.442255 7.395027 7.282659 2.470154 4.340105 4.472771 6.241881 7.344523 8.114117 0.000000 4.832949 3.956834 3.456725 5.423353 4.679558 6.238768 5.894526 3.437515 2.168146 6.329258 5.004110 7.649562 2.187264 1.095477 7.701241 8.288909 6.822606 4.328210 2.498286 6.131151 4.711208 6.109169 8.356483 2.518607 0.000000 8.551426 4.710876 5.963428 3.456831 6.227874 3.930179 5.373201 5.059375 7.189491 2.166378 7.708801 3.430114 6.445789 7.397595 1.095585 2.185983 5.966976 4.471059 8.126404 2.468916 8.256534 7.940589 4.343424 6.940201 8.455019 0.000000 8.124707 5.428679 6.246304 3.962617 5.907667 3.455621 4.663065 6.328815 7.656752 3.442333 7.167383 2.170991 7.701474 8.288737 2.188496 1.095264 4.790979 6.122443 8.369382 4.330821 7.848120 7.043111 2.508712 8.452350 9.383992 2.516714 0.000000 0.991098 4.507578 3.318367 5.053953 2.633928 4.602790 3.446982 5.507330 3.479406 6.397006 2.026547 5.680623 5.597890 4.706838 7.188013 6.883569 3.625028 6.465173 3.027628 6.993122 2.869870 2.484726 5.751610 6.594489 5.216181 8.231133 7.755902 0.000000 0.8232183 0.4488921 0.2963705 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6746 LenP2D= 23052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.70D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.936165818396 -653.015109367501 -0.078943549105 -653.138249331909 -0.123139964407 -653.148354427304 -0.010105095396 -653.155429341632 -0.007074914328 -653.156535464768 -0.001106123137 -653.156548252039 -0.000012787270 -653.156550540050 -0.000002288011 -653.156448902616 0.000101637434 -653.156448890240 0.000000012376 -653.156449119031 -0.000000228791 -653.156449270201 -0.000000151170 -653.156449279330 -0.000000009129 -653.156449279536 -0.000000000205 -653.156449279582 -0.000000000046 -653.156449279592 -0.000000000010 -653.156449280 16 6.504954346265e+02 -3.509970781884e+03 1.211006215716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.57714064e-01 -9.92155443e-02 1.50717012e-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 26 27 28 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.024329816 0.002076900 0.013763782 -0.010367199 -0.007437831 0.001624436 0.003868837 0.009171520 -0.001289861 0.004574463 -0.012299598 0.000895738 0.015543229 0.002427253 -0.003131096 0.000176643 0.015671027 -0.001344386 -0.020334731 -0.001948913 0.000641630 -0.012233089 -0.000123153 0.000062213 0.007692101 0.014121756 -0.003602639 0.010803747 -0.006452909 0.000389533 -0.001292552 0.003378089 -0.011706777 0.005752434 0.007751083 -0.000821362 0.008928758 -0.008776978 0.000986038 0.007209055 -0.009537405 0.000447237 -0.012153536 -0.002592870 0.000504099 -0.012687763 -0.002695593 0.000556469 0.000581352 0.004793559 -0.000696404 0.001317370 -0.002740542 0.000174771 -0.001452846 -0.001338750 0.000376593 -0.002727224 -0.001503964 0.000260092 -0.004403831 0.001311363 0.000015329 -0.006758426 -0.001273146 -0.005682068 -0.000842570 0.004933293 -0.000550277 0.000443566 -0.004702282 0.000571699 0.004541463 -0.000534394 -0.000046584 -0.002876903 -0.003518528 0.000424931 -0.004329714 0.001777736 -0.000110813 -0.003302453 0.000063276 0.007287675 0.024329816 0.006829907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -653.163439659558 -653.163535663503 -0.000096003944 -653.163532970924 0.000002692579 -653.163536708757 -0.000003737834 -653.163486226656 0.000050482101 -653.163486411321 -0.000000184665 -653.163486400135 0.000000011186 -653.163486496805 -0.000000096670 -653.163486504645 -0.000000007840 -653.163486504902 -0.000000000256 -653.163486504917 -0.000000000015 -653.163486504933 -0.000000000016 -653.163486505 12 6.497967582768e+02 -3.485267438355e+03 1.199056617489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760407 -9.949190 -9.923248 -9.922029 -9.921079 -9.919893 -9.919229 -9.912064 -9.911932 -9.911303 -9.910834 -9.910296 -9.908725 -9.907610 -9.906670 -9.902590 -0.924902 -0.806243 -0.773215 -0.743620 -0.708313 -0.691584 -0.665379 -0.657885 -0.617766 -0.573774 -0.562931 -0.547941 -0.525997 -0.484882 -0.480665 -0.451649 -0.437994 -0.431325 -0.418240 -0.398119 -0.390876 -0.382085 -0.378572 -0.373852 -0.372957 -0.357064 -0.351517 -0.325825 -0.322225 -0.320187 -0.300983 -0.291215 -0.282778 -0.275711 -0.258504 -0.241394 -0.219033 -0.206716 -0.198055 -0.076033 -0.067193 -0.035259 -0.007877 0.018267 0.055832 0.084279 0.090982 0.098252 0.106599 0.111384 0.123501 0.127498 0.131257 0.133386 0.141671 0.151620 0.160370 0.163044 0.179560 0.194768 0.208212 0.209539 0.216179 0.222865 0.231523 0.248216 0.253147 0.258093 0.270949 0.271638 0.279553 0.283194 0.286886 0.299748 0.313389 0.318934 0.324466 0.332901 0.336195 0.341418 0.351361 0.360813 0.362315 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1.629049 1.669955 1.625499 1.474440 1.495132 1.518896 1.464647 1.076999 1.498772 1.465711 1.256451 1.261621 1.381920 1.325353 1.345135 1.293907 1.420042 1.393053 1.306424 1.027007 1.319176 1.434240 1.027041 1.336147 1.598508 1.515547 1.163343 1.909647 1.103628 1.216271 2.165724 1.219005 1.249247 1.450501 1.378858 1.397588 1.486937 1.631802 1.414544 1.563567 1.309549 1.291574 1.253115 1.423076 1.367009 1.281609 1.220388 1.210098 1.402372 1.676785 1.331979 1.156324 1.317398 1.441892 1.225458 1.177362 1.106914 1.512298 1.184898 1.235766 1.089985 1.345245 1.419971 1.673395 1.522279 1.602780 1.506569 1.675543 1.762015 1.381594 1.281926 1.955511 1.546720 1.565513 2.069034 1.758565 1.805579 1.710651 1.582396 2.010833 1.580084 1.854893 1.400993 1.778974 1.775200 1.854552 2.068034 2.030792 2.386983 1.723934 1.756601 1.633902 1.549520 1.968472 2.247210 1.638886 2.441712 1.679126 2.178190 2.520586 2.324243 1.909135 2.924694 1.923893 2.239002 1.798924 2.488932 3.066462 2.854753 2.634607 3.281483 2.462903 2.529901 2.255889 2.368904 2.347640 3.064432 2.408996 2.580042 2.981223 2.906538 2.879442 2.956564 2.940359 2.858924 2.875382 2.818807 2.879414 2.906715 2.738368 2.712796 2.619353 2.688853 2.730799 2.776773 2.928645 3.143292 2.847383 2.786900 3.009168 2.785214 2.939658 2.862499 2.869155 2.894135 4.713991 57.412728 57.406042 57.409837 57.401859 57.399481 57.401227 57.404045 57.410907 57.402626 57.406056 57.400795 57.398751 57.383844 57.397003 57.377817 105.852707 6.497967582768D+02 PT1177.900S 2017-11-27T14:38:37.000+01:00 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 26 27 28 O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.436377 0.245781 0.202833 0.156136 0.367386 0.457138 -0.820113 -0.392744 -0.364352 -0.349676 -0.515068 -0.460672 -0.267773 -0.275887 -0.268312 -0.248957 0.247764 0.222990 0.307031 0.223001 0.222651 0.221882 0.248602 0.232210 0.233418 0.233054 0.233407 0.344647 0.00000 -9.91989 -9.91923 -9.91206 -9.91193 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160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76041 -9.94919 -9.92325 -9.92203 -9.92108 -9.91989 -9.91923 -9.91206 -9.91193 -9.91130 -9.91083 -9.91030 -9.90873 -9.90761 -9.90667 -9.90259 -0.92490 -0.80624 -0.77321 -0.74362 -0.70831 -0.69158 -0.66538 -0.65789 -0.61777 -0.57377 -0.56293 -0.54794 -0.52600 -0.48488 -0.48067 -0.45165 -0.43799 -0.43133 -0.41824 -0.39812 -0.39088 -0.38208 -0.37857 -0.37385 -0.37296 -0.35706 -0.35152 -0.32582 -0.32222 -0.32019 -0.30098 -0.29121 -0.28278 -0.27571 -0.25850 -0.24139 -0.21903 -0.20672 -0.19806 -0.07603 -0.06719 -0.03526 -0.00788 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13238 0.85948 0.94829 0.90841 1.11704 1.35149 0.95928 0.40845 0.55255 0.20364 1.17434 0.81374 0.75063 0.47155 0.90930 0.92019 0.77477 -0.14125 -0.13262 0.21657 1.17435 0.81376 0.75010 0.49665 0.92320 0.90583 0.77572 -0.14724 -0.12384 0.20837 1.17434 0.81374 0.75097 0.48629 0.91568 0.91469 0.77359 -0.07877 -0.14371 0.21150 1.17437 0.81379 0.75120 0.41704 0.92347 0.89679 0.77123 -0.04331 -0.25189 0.22791 1.17434 0.81379 0.75378 0.44834 0.92447 0.91397 0.77274 -0.07565 -0.37622 0.20061 1.17437 0.81388 0.74846 0.59374 0.92835 0.92790 0.76114 0.32135 0.24249 0.26660 1.17435 0.81399 0.75013 0.55143 0.93528 0.92127 0.76333 0.12819 0.10872 0.24766 1.17437 0.81396 0.75223 0.57588 0.92636 0.94303 0.74707 0.11270 0.07936 0.24653 1.17436 0.81400 0.75091 0.54558 0.91930 0.93746 0.76200 0.02899 0.18092 0.24652 1.17437 0.81411 0.73759 0.68946 0.86883 0.92757 0.80194 0.17393 0.20455 0.12107 1.17438 0.81398 0.75217 0.56203 0.91533 0.93972 0.75906 0.07842 0.20750 0.25199 1.17441 0.81410 0.75377 0.53650 0.91757 0.93555 0.75233 -0.00984 0.13804 0.24469 1.17440 0.81410 0.75342 0.54557 0.93682 0.91849 0.75239 0.13589 -0.00938 0.24565 1.17441 0.81411 0.75394 0.53560 0.93093 0.91994 0.75360 0.07979 0.04797 0.24526 1.17440 0.81413 0.75380 0.53761 0.94088 0.91145 0.75525 0.13638 -0.01666 0.24225 0.51577 0.24504 0.51943 0.25602 0.51368 0.19383 0.51908 0.25614 0.51420 0.26235 0.51716 0.26526 0.51660 0.23876 0.51622 0.25551 0.51594 0.25408 0.51604 0.25523 0.51598 0.25318 0.48793 0.17071 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 26 27 28 O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.441020 0.242780 0.223115 0.181678 0.319401 0.449838 -0.778274 -0.394352 -0.371487 -0.360044 -0.513431 -0.454567 -0.257115 -0.267342 -0.255542 -0.249499 0.239192 0.224551 0.292488 0.224777 0.223456 0.217582 0.244638 0.228273 0.229985 0.228724 0.230841 0.341355 0.00000 -7.34268880e-01 -1.43952273e-01 6.40702099e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8663 -0.3659 0.1629 1.9088 -89.7803 -82.0044 -96.6237 -5.9702 -1.3066 -1.2876 -0.3108 7.4650 -7.1542 -5.9702 -1.3066 -1.2876 -56.1277 -22.0567 8.1980 -22.6264 -36.8340 -5.4087 10.4995 12.1394 4.1791 -0.8668 -2840.1159 -1582.0423 -147.7646 -187.5239 -52.3308 -128.8627 17.1014 -3.8254 53.5270 -799.7111 -569.6600 -308.8201 -18.0407 -6.4688 15.6564 0 -653.1634865 5.152E-9 1.499E-4 -0.2310835,5.5500813,-5.3189978,-4.4386907,-0.9714495,-0.9572849 C01 [X(C15H12O1)] -0.7342689 -0.1439523 0.0640702 @ 0.000127570 0.000066673 0.000437405 0.000260913 0.000181428 -0.000033201 0.000122359 -0.000202644 0.000166782 -0.000137962 0.000346573 0.000023349 -0.000384421 0.000268168 0.000031177 -0.000149528 -0.000383451 -0.000046217 0.000466319 0.000183407 0.000000568 0.000068894 -0.000271198 0.000009205 0.000051878 -0.000060425 -0.000077436 -0.000193933 -0.000142405 0.000013723 -0.000375171 -0.000106562 -0.000329354 -0.000042425 0.000063508 0.000021020 -0.000208342 -0.000130029 0.000044969 0.000124057 0.000171657 -0.000058068 0.000016245 -0.000185342 0.000021969 0.000010244 0.000109268 0.000013321 -0.000065091 -0.000071725 -0.000047159 -0.000043470 0.000034620 -0.000019632 0.000005829 -0.000069110 -0.000024535 0.000082528 0.000003167 -0.000029093 0.000059944 0.000123269 0.000027243 0.000121970 0.000020162 0.000072659 -0.000012629 -0.000003008 0.000025398 0.000014137 -0.000004438 -0.000052191 -0.000015077 -0.000004553 0.000015626 -0.000001537 0.000019165 -0.000008024 -0.000014025 0.000003754 0.000017082 0.000110727 0.000040071 -0.000216588 196.15989999999994 AuxInfo=1/0/N:16,15,14,13,12,10,9,8,7,11,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s1s5;s6;s8;s9s13;s10;s12s15;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000219950 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:16,15,14,13,12,10,9,8,7,11,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s1s5;s6;s8;s9s13;s10;s12s15;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21976.inp" -scrdir="/scratch/" chk=000219950-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219950 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 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| 0.000551 0.000165 0.026587 0.008297 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.349010e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.2505345177 184 432 184 55 55 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 28 28 28 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 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,15,14,13,12,10,9,8,7,11,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s1s5;s6;s8;s9s13;s10;s12s15;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.535068 0.000000 3.176000 1.444717 0.000000 5.226719 1.466620 2.518037 0.000000 2.514635 2.512573 1.459049 2.898127 0.000000 4.821837 2.504615 2.879858 1.441919 2.479167 0.000000 3.566183 2.862320 2.458879 2.492839 1.385900 1.443043 0.000000 5.495183 1.428886 2.465771 2.533218 3.804383 3.828006 4.290196 0.000000 3.117646 2.482339 1.431083 3.822654 2.513246 4.310895 3.768183 2.821505 0.000000 6.627880 2.547049 3.846703 1.428570 4.325084 2.459166 3.782035 3.007691 5.028491 0.000000 1.480106 3.910733 2.593720 4.415466 1.518190 3.857239 2.505908 5.058821 2.979559 5.841517 0.000000 5.984402 3.816007 4.308936 2.485249 3.774132 1.429186 2.494163 5.017113 5.739971 2.822924 4.997022 0.000000 5.453603 2.469186 2.844796 3.818622 4.303760 4.973497 5.132083 1.401083 2.442195 4.408659 5.251948 6.265523 0.000000 4.407555 2.861394 2.464333 4.327912 3.798161 5.170810 4.923112 2.446812 1.399973 5.257514 4.378623 6.572734 1.422691 0.000000 7.491312 3.827709 4.985738 2.468547 5.155878 2.834595 4.277618 4.409584 6.273604 1.402236 6.625927 2.438979 5.810369 6.619781 0.000000 7.218784 4.333418 5.179236 2.867390 4.939291 2.460954 3.778049 5.256790 6.580265 2.452886 6.273892 1.399557 6.620077 7.193612 1.424106 0.000000 3.769057 3.960363 3.458392 3.474711 2.151857 2.185442 1.098193 5.388325 4.661020 4.642729 2.695144 2.697435 6.204847 5.902308 4.889227 4.093183 0.000000 6.520847 2.190769 3.463742 2.769205 4.697049 4.198660 4.952985 1.094063 3.915294 2.680427 6.041486 5.169904 2.150651 3.429433 4.028638 5.112261 6.034692 0.000000 2.443822 3.467939 2.180768 4.695173 2.723537 4.934990 4.101237 3.914518 1.093477 5.985937 2.582545 6.340052 3.435637 2.165532 7.163531 7.321433 4.810199 5.008248 0.000000 7.193079 2.794773 4.227120 2.192088 4.996342 3.459001 4.677904 2.693834 5.189590 1.094056 6.502386 3.916625 4.036910 5.121685 2.151282 3.434061 5.615298 2.002828 6.230184 0.000000 2.041495 4.235846 2.875753 4.918794 2.177857 4.520715 3.264347 5.222713 2.906431 6.326477 1.104065 5.702906 5.226083 4.223381 7.194405 6.932311 3.508492 6.243045 2.342758 6.898244 0.000000 2.134122 4.667271 3.497486 4.879697 2.157975 4.012371 2.571015 5.931397 4.064967 6.263372 1.108953 4.902125 6.263246 5.462689 6.845319 6.266153 2.284788 6.848610 3.682829 7.050715 1.792320 0.000000 6.067587 4.683189 4.922837 3.471209 4.088400 2.180270 2.704866 5.972160 6.332051 3.919485 5.058347 1.096614 7.152361 7.308547 3.438610 2.170514 2.442500 6.210779 6.785297 5.013234 5.810468 4.722828 0.000000 6.452343 3.457923 3.940378 4.697985 5.399328 5.948372 6.202362 2.166491 3.433722 5.053448 6.319216 7.179086 1.095583 2.186922 6.442255 7.395027 7.282658 2.470154 4.340105 4.472771 6.241881 7.344523 8.114117 0.000000 4.832949 3.956834 3.456725 5.423353 4.679557 6.238768 5.894527 3.437514 2.168146 6.329258 5.004110 7.649562 2.187264 1.095476 7.701240 8.288909 6.822605 4.328210 2.498286 6.131151 4.711208 6.109170 8.356483 2.518606 0.000000 8.551427 4.710876 5.963427 3.456830 6.227874 3.930179 5.373201 5.059375 7.189490 2.166378 7.708802 3.430115 6.445789 7.397595 1.095585 2.185983 5.966977 4.471059 8.126404 2.468916 8.256533 7.940590 4.343424 6.940201 8.455019 0.000000 8.124707 5.428679 6.246303 3.962617 5.907667 3.455620 4.663064 6.328815 7.656751 3.442332 7.167383 2.170990 7.701474 8.288737 2.188496 1.095263 4.790978 6.122443 8.369382 4.330821 7.848119 7.043111 2.508711 8.452350 9.383992 2.516714 0.000000 0.991099 4.507578 3.318367 5.053954 2.633928 4.602790 3.446981 5.507330 3.479406 6.397006 2.026547 5.680623 5.597891 4.706839 7.188013 6.883569 3.625028 6.465173 3.027629 6.993122 2.869870 2.484726 5.751610 6.594488 5.216181 8.231133 7.755901 0.000000 C15H12O 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 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,15,14,13,12,10,9,8,7,11,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s1s5;s6;s8;s9s13;s10;s12s15;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8232181 0.4488920 0.2963705 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= 7260 NPrTT= 37500 LenC2= 6746 LenP2D= 23052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.70D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.957664393965 -653.027241500367 -0.069577106402 -653.140339766697 -0.113098266330 -653.153331418716 -0.012991652019 -653.161823846903 -0.008492428187 -653.163203207118 -0.001379360215 -653.163219002696 -0.000015795578 -653.163222650007 -0.000003647310 -653.163423537501 -0.000200887495 -653.163423456307 0.000000081194 -653.163423829840 -0.000000373533 -653.163424022484 -0.000000192644 -653.163424037352 -0.000000014868 -653.163424037862 -0.000000000510 -653.163424037916 -0.000000000054 -653.163424037933 -0.000000000017 -653.163424038 16 6.497972047687e+02 -3.485268236010e+03 1.199057072686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022773. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.16D-15 1.15D-09 XBig12= 7.97D+02 1.98D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.16D-15 1.15D-09 XBig12= 1.22D+02 1.71D+00. 84 vectors produced by pass 2 Test12= 8.16D-15 1.15D-09 XBig12= 8.71D-01 1.14D-01. 84 vectors produced by pass 3 Test12= 8.16D-15 1.15D-09 XBig12= 3.50D-04 1.41D-03. 62 vectors produced by pass 4 Test12= 8.16D-15 1.15D-09 XBig12= 4.11D-08 2.26D-05. 12 vectors produced by pass 5 Test12= 8.16D-15 1.15D-09 XBig12= 5.82D-12 2.20D-07. 2 vectors produced by pass 6 Test12= 8.16D-15 1.15D-09 XBig12= 2.96D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.70D-15 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.965 -18.055 190.529 4.753 5.013 72.494 544.581 -44.837 407.188 12.929 15.075 113.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1608.400S 2017-11-27T14:45:33.000+01:00 -18.76039 -9.94918 -9.92324 -9.92203 -9.92106 -9.91989 -9.91922 -9.91205 -9.91193 -9.91130 -9.91083 -9.91029 -9.90871 -9.90760 -9.90666 -9.90259 -0.92489 -0.80624 -0.77321 -0.74361 -0.70831 -0.69158 -0.66538 -0.65789 -0.61776 -0.57377 -0.56293 -0.54794 -0.52600 -0.48488 -0.48066 -0.45164 -0.43799 -0.43132 -0.41823 -0.39812 -0.39087 -0.38208 -0.37857 -0.37385 -0.37295 -0.35706 -0.35151 -0.32582 -0.32222 -0.32018 -0.30098 -0.29121 -0.28277 -0.27570 -0.25850 -0.24139 -0.21902 -0.20672 -0.19805 -0.07603 -0.06719 -0.03526 -0.00788 0.01827 0.05584 0.08428 0.09099 0.09827 0.10662 0.11139 0.12351 0.12751 0.13126 0.13339 0.14168 0.15162 0.16038 0.16305 0.17957 0.19477 0.20822 0.20955 0.21620 0.22288 0.23154 0.24824 0.25317 0.25817 0.27097 0.27165 0.27958 0.28322 0.28693 0.29978 0.31339 0.31896 0.32451 0.33291 0.33622 0.34143 0.35136 0.36081 0.36233 0.36637 0.37173 0.37269 0.37489 0.38061 0.39619 0.40266 0.40642 0.41187 0.41748 0.42001 0.43068 0.44005 0.44532 0.45500 0.47265 0.48061 0.48754 0.50367 0.51008 0.53580 0.54283 0.56149 0.58093 0.58584 0.60894 0.61321 0.61718 0.62596 0.63899 0.65417 0.67406 0.67845 0.70737 0.71965 0.78595 0.80561 0.81112 0.82700 0.85262 0.87135 0.88132 0.92613 0.93070 0.95207 0.96360 0.98051 0.98889 1.00003 1.01832 1.02069 1.03602 1.05013 1.10908 1.12270 1.15923 1.16487 1.18323 1.20762 1.22695 1.23054 1.26170 1.28469 1.35843 1.38568 1.41018 1.44168 1.50854 1.61917 22.25038 22.45494 22.49725 22.56221 22.58354 22.58627 22.62465 22.63681 22.67759 22.69143 22.71099 22.75693 22.77332 22.78829 22.81019 41.47444 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 26 27 28 O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.441020 0.242701 0.223200 0.181640 0.319516 0.449992 -0.778371 -0.394252 -0.371504 -0.360120 -0.513495 -0.454644 -0.257185 -0.267307 -0.255493 -0.249473 0.239193 0.224545 0.292472 0.224787 0.223451 0.217584 0.244656 0.228293 0.229960 0.228708 0.230827 0.341338 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.099683 0.242701 0.223200 0.181640 0.319516 0.449992 -0.539178 -0.169707 -0.079031 -0.135333 -0.072459 -0.209987 -0.028892 -0.037347 -0.026785 -0.018646 0.00000 7.44915499e-01 6.30364216e-02 7.23345247e-02 2.54964907e+02 -1.80551822e+01 1.90529318e+02 4.75263087e+00 5.01252338e+00 7.24939136e+01 -11.4197 -9.5308 -3.1761 -0.0005 -0.0005 -0.0005 68.4934 90.0033 108.5501 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 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|A|A|A|A|A|A|A|A|A 68.4774 90.0005 108.5497 118.2524 211.1178 240.8219 243.6249 274.2528 335.0417 355.4125 401.4529 412.0685 431.1262 458.0396 502.8208 518.5783 543.7374 574.3053 612.4599 618.8531 677.3013 704.4588 737.8222 761.2220 767.6449 776.4999 808.5789 856.0513 866.4354 884.4549 908.9486 935.5620 958.2831 963.9116 985.4460 989.1165 991.3099 994.3338 1041.0735 1041.8207 1064.4432 1106.9054 1152.7630 1161.1214 1177.6522 1184.7701 1220.5938 1254.3537 1264.2266 1293.5082 1296.4420 1316.3423 1371.6162 1383.1845 1400.3999 1408.4505 1436.7491 1447.8212 1454.2867 1475.8441 1498.1956 1533.8130 1578.9496 1609.1630 1621.7326 1629.5691 2970.8888 3056.2398 3108.4937 3121.8686 3128.4225 3133.5988 3143.9786 3151.4387 3160.5973 3166.9458 3172.1802 3557.7415 4.7843 3.7220 3.8153 4.3549 4.2906 4.0048 4.4095 2.1718 3.1906 1.5339 5.6593 3.9067 3.2213 4.4055 5.2199 3.0372 3.4471 3.8403 5.4183 4.8077 4.3062 5.2753 2.5743 1.4672 2.0576 2.6964 1.8555 4.7493 1.3952 1.7201 2.2780 2.5225 1.4481 1.4167 2.1293 1.5213 2.2425 1.9123 2.3747 2.7273 2.6203 2.2859 1.4282 1.1142 1.0711 1.1019 1.3823 2.2680 1.8570 1.2568 1.7574 2.2078 1.3877 2.5434 5.7733 2.8455 2.4295 2.4355 3.3390 1.1042 3.2049 3.8499 7.5158 5.8027 6.3859 6.7908 1.0665 1.0968 1.0912 1.0864 1.0855 1.0885 1.0907 1.0937 1.0962 1.0977 1.0985 1.0664 0.0132 0.0178 0.0265 0.0359 0.1127 0.1368 0.1542 0.0962 0.2110 0.1142 0.5374 0.3908 0.3528 0.5446 0.7776 0.4812 0.6004 0.7463 1.1975 1.0848 1.1639 1.5425 0.8257 0.5009 0.7144 0.9579 0.7148 2.0506 0.6171 0.7928 1.1089 1.3008 0.7835 0.7756 1.2183 0.8769 1.2984 1.1139 1.5164 1.7441 1.7492 1.6502 1.1182 0.8851 0.8752 0.9113 1.2134 2.1025 1.7487 1.2390 1.7403 2.2540 1.5382 2.8669 6.6708 3.3257 2.9548 3.0079 4.1607 1.4170 4.2384 5.3363 11.0399 8.8528 9.8953 10.6246 5.5458 6.0358 6.2123 6.2384 6.2592 6.2975 6.3523 6.3996 6.4519 6.4864 6.5130 7.9525 0.8068 0.2219 0.7803 3.0246 5.1246 0.9653 0.0806 20.9356 18.5377 148.6788 4.3250 2.7812 9.5956 1.1298 5.9116 1.6090 5.4877 2.8459 1.6874 4.6084 2.6469 1.5806 47.5250 54.8631 15.2698 49.1277 0.4343 5.1964 14.2580 4.3457 72.9178 31.4096 1.3046 6.6840 3.2398 0.1065 0.9240 1.3092 0.8883 12.1420 14.1342 6.9934 4.7353 20.3814 0.5973 0.6678 7.0450 5.9204 7.3411 20.4487 0.6608 1.4513 37.0537 6.5084 0.1013 0.9857 11.5598 14.0119 0.4794 9.5299 11.1437 3.9747 0.0270 1.6879 0.3689 0.0977 63.0725 18.8178 13.5712 5.9036 0.7687 10.7260 23.8047 6.6986 24.4182 42.0978 18.1779 7.1831 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.21 -0.05 0.26 -0.01 0.01 -0.04 -0.02 0.02 -0.06 -0.02 0.00 0.00 -0.02 0.02 -0.10 -0.02 0.00 -0.13 -0.02 0.02 -0.18 0.00 0.01 -0.05 -0.01 0.03 -0.05 -0.02 -0.03 0.18 -0.04 0.02 0.04 -0.03 -0.01 -0.12 0.00 0.02 -0.06 0.00 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