Gaussian 09 GINC-KIMIK2027 CBGUSER 000170633 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:10,14,13,11,12,9,8,7,15,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.2,15.1/rA:26O1N2C3C3CC3C3C3C3CC3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s4;s6;s5;s7s9;s6;s8;s12s13;s1s2;s5;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17891.inp" -scrdir="/scratch/" chk=000170633.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170633 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 15 5 15 4 5 7 6 8 10 16 9 12 11 17 13 18 11 19 20 21 22 23 14 24 14 25 26 1.1763 1.4761 1.1689 1.4044 1.4978 1.3953 1.4152 1.4044 1.5317 1.0973 1.4046 1.4043 1.3918 1.0864 1.3951 1.0847 1.3952 1.088 1.0962 1.0951 1.0957 1.0861 1.3951 1.0881 1.3918 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 3 3 6 2 2 2 3 3 10 4 4 9 3 3 11 4 4 13 6 6 11 5 5 5 20 20 21 7 7 9 6 6 14 8 8 14 12 12 13 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 5 7 7 6 8 8 3 10 16 10 16 16 9 12 12 11 17 17 13 18 18 11 19 19 20 21 22 21 22 22 9 23 23 14 24 24 14 25 25 13 26 26 113.7939 122.019 120.6907 117.2903 119.2682 121.4612 119.2707 112.6591 107.2888 107.0508 112.275 110.6293 106.6004 119.2797 119.2798 121.4404 120.0396 122.0771 117.8714 120.6854 123.2661 116.0353 120.6829 120.5348 118.7822 111.2989 111.4397 110.7035 107.7388 107.4369 108.0548 120.039 120.04 119.9203 120.6835 120.5399 118.7766 120.0408 120.002 119.9565 120.0398 119.9505 120.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 1 1 15 15 2 2 8 8 -1 -2 180.7065 estimate D2E/DX2|estimate D2E/DX2 179.8554 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 15 15 15 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 8 8 3 3 6 6 2 2 2 3 3 3 16 16 16 4 4 12 12 4 4 9 9 3 3 17 17 4 4 18 18 6 6 19 19 6 6 24 24 8 8 25 25 2 2 2 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 5 5 5 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 3 10 16 6 8 6 8 2 10 16 2 10 16 11 17 11 17 9 12 9 12 13 18 13 18 20 21 22 20 21 22 20 21 22 11 19 11 19 14 24 14 24 9 23 9 23 14 25 14 25 7 23 7 23 13 26 13 26 12 26 12 26 90.9237 -145.0113 -30.905 179.996 -0.0002 -0.0131 179.9907 -148.9983 89.7351 -29.218 31.0105 -90.2561 150.7908 0.0337 -178.6857 -179.975 1.3056 -0.0129 -179.9862 179.9834 0.0101 -179.9959 -1.3713 0.0079 178.6325 -62.3489 177.3581 57.0686 61.9499 -58.3431 -178.6325 -176.7575 62.9495 -57.3399 0.0187 179.9438 179.9914 -0.0835 -0.0267 -179.9857 -179.9995 0.0416 -0.0278 -179.7208 178.7447 -0.9482 -0.0096 179.6887 -178.7297 0.9686 0.0016 179.6949 -179.9247 -0.2315 0.0253 -179.9114 179.985 0.0483 -0.0069 179.9297 -179.7054 0.2312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5929 LenP2D= 20534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.08D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00346 0.00806 0.01584 0.01990 0.02006 0.02032 0.02088 0.02091 0.02095 0.02099 0.02107 0.02164 0.02168 0.02170 0.02179 0.02195 0.02223 0.03030 0.04821 0.05261 0.05605 0.05705 0.05781 0.07777 0.15610 0.15717 0.15971 0.16000 0.16000 0.16002 0.16009 0.16017 0.16041 0.16104 0.16825 0.18921 0.20361 0.21997 0.22072 0.22538 0.23572 0.24422 0.24951 0.29112 0.29531 0.31498 0.33867 0.34138 0.34240 0.34393 0.34970 0.35028 0.35065 0.35256 0.35264 0.35399 0.35450 0.35890 0.38870 0.41513 0.41986 0.43742 0.44481 0.45689 0.45795 0.46054 0.46547 0.46892 0.48107 1.01490 1.19024 RFO step: Lambda=-1.70632429D-07. 1 2 3 0.00171323 0.00000181 0.00000000 0.00000137 0.00000017 0.00000017 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 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 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 2.30864 2.75380 2.30338 2.73387 2.90729 2.64330 2.74530 2.71768 2.93099 2.09481 2.70916 2.71074 2.69887 2.06926 2.63967 2.06935 2.63392 2.07183 2.08444 2.08432 2.08547 2.06949 2.63659 2.07228 2.70195 2.07032 2.06976 2.59732 2.09323 2.08784 2.10137 2.07187 2.15352 2.05780 1.96093 1.89501 1.87277 1.94112 1.89865 1.89301 2.08891 2.08508 2.10920 2.11934 2.08264 2.08120 2.11695 2.09587 2.07037 2.10126 2.07581 2.10611 1.91841 1.92468 1.92825 1.89175 1.89649 1.90362 2.09713 2.08400 2.10205 2.11307 2.06881 2.10131 2.10351 2.09279 2.08689 2.08996 2.10247 2.09076 3.27182 3.12903 1.22035 -2.90844 -0.86572 -3.10815 0.03382 -0.00795 3.13402 -2.73389 1.42090 -0.66297 0.44942 -1.67897 2.52034 0.00452 3.14078 3.10452 -0.04240 0.00611 -3.13591 -3.13583 0.00533 3.13545 -0.00658 -0.00578 3.13538 -1.07165 3.12686 1.02113 1.09458 -0.99009 -3.09582 -3.10137 1.09714 -1.00858 -0.00076 3.14157 3.14127 0.00041 -0.00254 3.13933 3.13862 -0.00269 0.00097 3.13973 -3.13529 0.00347 0.00330 -3.13796 -3.13786 0.00406 -0.00285 -3.14158 3.13799 -0.00074 -0.00006 3.14135 3.14125 -0.00053 -0.00028 3.14149 3.14098 -0.00043 -0.00020 -0.00006 -0.00007 0.00001 0.00003 -0.00001 -0.00003 -0.00002 0.00004 0.00004 0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00000 -0.00010 -0.00002 -0.00002 0.00005 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00008 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00024 -0.00023 -0.00003 0.00002 0.00016 -0.00006 -0.00020 -0.00003 0.00015 0.00010 0.00005 0.00001 0.00009 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00006 -0.00010 0.00006 0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00203 -0.00002 -0.00005 0.00009 0.00006 -0.00010 0.00004 0.00020 -0.00003 0.00022 -0.00003 -0.00031 -0.00005 0.00004 0.00004 -0.00009 0.00002 0.00025 -0.00027 -0.00004 0.00008 -0.00005 -0.00005 0.00002 0.00003 -0.00009 0.00026 -0.00011 0.00007 -0.00020 0.00007 -0.00001 -0.00004 0.00005 -0.00004 0.00004 0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00006 -0.00005 -0.00005 0.00029 -0.00006 0.00001 0.00006 0.00034 0.00059 0.00069 0.00094 -0.00236 -0.00244 -0.00216 -0.00271 -0.00279 -0.00251 -0.00032 0.00023 0.00003 0.00058 -0.00054 -0.00028 -0.00078 -0.00051 0.00005 0.00025 0.00030 0.00050 0.00047 0.00028 0.00009 0.00068 0.00048 0.00030 0.00025 0.00005 -0.00013 0.00002 -0.00002 -0.00025 -0.00030 0.00033 0.00028 0.00060 0.00055 -0.00022 -0.00017 -0.00077 -0.00072 0.00010 0.00019 -0.00009 -0.00001 0.00037 0.00032 0.00041 0.00036 0.00008 0.00003 0.00013 0.00009 -0.00030 -0.00025 -0.00039 -0.00034 -0.00002 0.00015 0.00013 0.00006 -0.00003 0.00000 0.00007 -0.00001 0.00003 0.00004 0.00002 -0.00003 0.00003 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00013 -0.00005 0.00019 0.00005 -0.00003 -0.00002 0.00014 -0.00016 -0.00013 0.00010 0.00001 0.00003 -0.00003 -0.00001 0.00005 0.00001 0.00006 -0.00007 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00007 0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00002 -0.00005 -0.00002 -0.00007 0.00009 0.00000 -0.00009 0.00009 -0.00015 -0.00007 -0.00157 -0.00146 -0.00157 0.00011 0.00045 0.00032 0.00065 0.00004 0.00007 -0.00003 -0.00016 -0.00014 -0.00023 -0.00029 -0.00001 -0.00008 0.00019 -0.00014 -0.00008 -0.00046 -0.00040 0.00003 0.00011 0.00036 0.00044 -0.00032 -0.00037 -0.00033 -0.00018 -0.00023 -0.00019 -0.00009 -0.00014 -0.00011 -0.00007 0.00011 -0.00013 0.00005 0.00018 0.00010 0.00024 0.00016 0.00007 -0.00009 -0.00020 -0.00036 -0.00010 0.00000 -0.00018 -0.00008 0.00011 0.00027 -0.00008 0.00008 0.00009 0.00000 0.00017 0.00008 -0.00013 -0.00004 -0.00023 -0.00014 -0.00026 -0.00009 0.00010 0.00008 0.00012 -0.00006 -0.00013 -0.00004 0.00018 0.00014 0.00007 -0.00002 0.00012 -0.00003 0.00005 -0.00002 -0.00005 -0.00001 0.00006 -0.00012 0.00005 0.00000 0.00005 -0.00001 -0.00007 0.00001 0.00001 -0.00205 -0.00015 -0.00011 0.00028 0.00011 -0.00012 0.00002 0.00034 -0.00019 0.00009 0.00007 -0.00031 -0.00002 0.00001 0.00003 -0.00004 0.00003 0.00031 -0.00034 -0.00001 0.00007 -0.00006 -0.00006 0.00005 0.00001 -0.00005 0.00025 -0.00018 0.00009 -0.00020 0.00009 0.00004 -0.00005 0.00001 -0.00002 0.00006 -0.00004 -0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00004 -0.00020 0.00022 -0.00163 -0.00144 -0.00151 0.00045 0.00103 0.00101 0.00159 -0.00232 -0.00237 -0.00220 -0.00287 -0.00292 -0.00275 -0.00060 0.00022 -0.00005 0.00077 -0.00069 -0.00036 -0.00124 -0.00091 0.00008 0.00036 0.00066 0.00094 0.00015 -0.00009 -0.00024 0.00050 0.00026 0.00010 0.00015 -0.00009 -0.00024 -0.00005 0.00009 -0.00039 -0.00025 0.00051 0.00037 0.00084 0.00071 -0.00015 -0.00026 -0.00097 -0.00108 0.00001 0.00019 -0.00027 -0.00008 0.00048 0.00059 0.00034 0.00044 0.00017 0.00003 0.00031 0.00017 -0.00043 -0.00030 -0.00062 -0.00048 2.30837 2.75371 2.30347 2.73395 2.90742 2.64323 2.74517 2.71764 2.93117 2.09495 2.70923 2.71072 2.69900 2.06923 2.63973 2.06933 2.63386 2.07182 2.08450 2.08420 2.08552 2.06950 2.63664 2.07227 2.70187 2.07032 2.06977 2.59527 2.09307 2.08773 2.10165 2.07198 2.15339 2.05781 1.96127 1.89483 1.87287 1.94119 1.89835 1.89300 2.08891 2.08511 2.10917 2.11937 2.08295 2.08086 2.11694 2.09594 2.07031 2.10120 2.07586 2.10613 1.91836 1.92493 1.92806 1.89184 1.89628 1.90371 2.09716 2.08395 2.10207 2.11305 2.06887 2.10127 2.10350 2.09275 2.08694 2.08995 2.10243 2.09080 3.27162 3.12925 1.21872 -2.90988 -0.86724 -3.10770 0.03485 -0.00694 3.13561 -2.73621 1.41853 -0.66517 0.44655 -1.68190 2.51759 0.00391 3.14100 3.10447 -0.04163 0.00542 -3.13626 -3.13707 0.00443 3.13553 -0.00622 -0.00512 3.13632 -1.07150 3.12676 1.02089 1.09508 -0.98984 -3.09571 -3.10121 1.09705 -1.00883 -0.00081 -3.14152 3.14088 0.00016 -0.00203 3.13971 3.13947 -0.00198 0.00082 3.13947 -3.13627 0.00239 0.00331 -3.13777 -3.13813 0.00398 -0.00237 -3.14100 3.13833 -0.00029 0.00011 3.14138 3.14155 -0.00036 -0.00072 3.14119 3.14036 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000026 0.006807 0.001714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.683583e-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 R27 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 15 5 15 4 5 7 6 8 10 16 9 12 11 17 13 18 11 19 20 21 22 23 14 24 14 25 26 1.2217 1.4572 1.2189 1.4467 1.5385 1.3988 1.4527 1.4381 1.551 1.1085 1.4336 1.4345 1.4282 1.095 1.3969 1.0951 1.3938 1.0964 1.103 1.103 1.1036 1.0951 1.3952 1.0966 1.4298 1.0956 1.0953 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 4 5 3 3 6 2 2 2 3 3 10 4 4 9 3 3 11 4 4 13 6 6 11 5 5 5 20 20 21 7 7 9 6 6 14 8 8 14 12 12 13 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 5 7 7 6 8 8 3 10 16 10 16 16 9 12 12 11 17 17 13 18 18 11 19 19 20 21 22 21 22 22 9 23 23 14 24 24 14 25 25 13 26 26 148.8153 119.933 119.6245 120.3996 118.7094 123.3874 117.9032 112.3532 108.5763 107.3021 111.218 108.7848 108.4617 119.6855 119.466 120.8485 121.4292 119.3262 119.2439 121.2921 120.0846 118.6233 120.3934 118.9353 120.6713 109.9165 110.2761 110.4804 108.3893 108.6607 109.0694 120.1566 119.4044 120.4388 121.0701 118.5338 120.3961 120.5221 119.9078 119.5701 119.7457 120.4625 119.7918 -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 A44 1 15 2 8 -1 187.4616 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 15 15 15 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 8 8 3 3 6 6 2 2 2 3 3 3 16 16 16 4 4 12 12 4 4 9 9 3 3 17 17 4 4 18 18 6 6 19 19 6 6 24 24 8 8 25 2 2 2 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 5 5 5 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 3 10 16 6 8 6 8 2 10 16 2 10 16 11 17 11 17 9 12 9 12 13 18 13 18 20 21 22 20 21 22 20 21 22 11 19 11 19 14 24 14 24 9 23 9 23 14 25 14 25 7 23 7 23 13 26 13 26 12 26 12 69.9208 -166.6414 -49.6023 -178.0837 1.9376 -0.4553 179.5661 -156.6403 81.4119 -37.9855 25.7498 -96.198 144.4047 0.2589 179.9533 177.8761 -2.4295 0.3501 -179.6742 -179.67 0.3056 179.6479 -0.3771 -0.3309 179.6441 -61.4011 179.1556 58.5066 62.715 -56.7282 -177.3773 -177.6952 62.8616 -57.7875 -0.0433 -180.0011 179.9814 0.0235 -0.1457 179.8706 179.8297 -0.1541 0.0555 179.8933 -179.6391 0.1987 0.1893 -179.7919 -179.786 0.2328 -0.1632 -179.9994 179.7938 -0.0423 -0.0034 179.9861 179.9801 -0.0304 -0.0162 179.9942 179.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:10,14,13,11,12,9,8,7,15,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.2,15.1/rA:26O1N2C3C3CC3C3C3C3CC3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s4;s6;s5;s7s9;s6;s8;s12s13;s1s2;s5;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345181 0.000000 3.957329 2.474995 0.000000 4.821299 3.735794 1.404435 0.000000 3.242187 1.476093 1.497768 2.538960 0.000000 5.835778 4.856488 2.432802 1.415170 3.824489 0.000000 4.329978 2.796626 1.395297 2.433036 2.471141 2.808685 0.000000 5.121075 4.281365 2.450216 1.404382 2.932412 2.432787 3.724176 0.000000 6.079853 5.010158 2.788733 2.433061 4.285379 1.404569 2.414122 3.712229 0.000000 4.494865 2.422567 2.515679 3.373530 1.531707 4.604740 3.309146 3.576142 5.068270 0.000000 5.420303 4.158309 2.414193 2.808866 3.761974 2.432995 1.391817 4.213176 1.395223 4.540155 0.000000 6.894006 6.107667 3.711994 2.432821 4.971736 1.404289 4.212905 2.788626 2.450004 5.669671 3.723898 0.000000 6.302965 5.661813 3.723972 2.432769 4.327469 2.808484 4.865746 1.395115 4.212984 4.876328 5.060873 2.414047 0.000000 7.096455 6.444068 4.212924 2.808562 5.174177 2.432692 5.060798 2.414032 3.723882 5.782663 4.865632 1.395146 1.391796 0.000000 1.176294 1.168933 3.078339 4.142946 2.222052 5.232272 3.446736 4.563879 5.440694 3.408803 4.682215 6.399341 5.867152 6.668359 0.000000 3.071047 2.081524 2.146023 2.692517 1.097287 4.079784 3.344580 2.581665 4.808300 2.123798 4.519534 5.017731 3.908334 4.951245 2.338675 0.000000 4.172972 2.484252 2.176530 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1.766980 1.773036 0.000000 6.001642 4.777709 3.398887 3.894986 4.622589 3.414917 2.151824 5.299284 2.153616 5.329766 1.086128 4.600652 6.120075 5.831256 5.293380 5.455461 2.443570 5.971116 2.460886 4.937166 5.658380 6.302464 0.000000 7.760115 7.007278 4.598643 3.425591 5.945186 2.170027 4.863660 3.876578 2.702504 6.635909 4.092160 1.088142 3.391388 2.142923 7.293185 6.057779 5.927399 4.958646 2.497765 6.880626 6.222134 7.637511 4.786052 0.000000 6.796033 6.290815 4.601662 3.415323 4.954480 3.894698 5.832150 2.154466 5.299192 5.384673 6.120502 3.398258 1.086223 2.150997 6.434484 4.357112 6.767177 2.414647 5.933964 6.209246 4.705783 5.938375 7.187690 4.284510 0.000000 8.067510 7.511382 5.299042 3.894690 6.234097 3.414810 6.120114 3.398512 4.600901 6.796922 5.831479 2.153868 2.151483 1.086128 7.698165 5.951906 7.193865 4.254314 4.786332 7.354930 6.153165 7.608724 6.746333 2.461259 2.477418 0.000000 0.9968821 0.4333616 0.3755555 -9.91765 -9.91643 -9.90921 -9.90885 -9.90853 -9.90785 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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 -18.81599 -14.02247 -10.02190 -9.96418 -9.91864 -9.91765 -9.91643 -9.90921 -9.90885 -9.90853 -9.90785 -9.90628 -9.90586 -9.90405 -9.89205 -1.03956 -0.92253 -0.81739 -0.76497 -0.73988 -0.69685 -0.68775 -0.65468 -0.59613 -0.57724 -0.56551 -0.54480 -0.48831 -0.48128 -0.45981 -0.44936 -0.43421 -0.43244 -0.42872 -0.40412 -0.39812 -0.39051 -0.38037 -0.37455 -0.35842 -0.35201 -0.34570 -0.34023 -0.32913 -0.30310 -0.30091 -0.29691 -0.27013 -0.25914 -0.24693 -0.23422 -0.19729 -0.07972 -0.04166 -0.03271 -0.01230 0.02721 0.04652 0.05796 0.08417 0.10521 0.10761 0.12044 0.12566 0.13285 0.13661 0.14261 0.15151 0.15654 0.16355 0.17015 0.18140 0.19541 0.20547 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 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 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|26 H 1S|2S 1.13253 0.85911 0.98922 0.81204 1.13417 1.16684 1.09062 0.35814 0.37134 0.21388 1.15946 0.83058 0.86283 0.67367 0.97218 1.05196 1.01463 0.14540 0.28791 0.01140 1.17430 0.81377 0.75569 0.36414 0.90822 0.92564 0.79019 -0.17242 -0.09459 0.18460 1.17424 0.81367 0.75467 0.42773 0.92716 0.93524 0.79918 -0.09618 -0.09888 0.18614 1.17430 0.81397 0.72948 0.67786 0.78524 0.92008 0.91355 0.06323 0.12563 0.09543 1.17427 0.81375 0.75967 0.37861 0.92739 0.93756 0.78805 -0.20673 -0.17611 0.17384 1.17433 0.81398 0.75205 0.53968 0.94670 0.92707 0.76848 0.19122 0.04485 0.24008 1.17431 0.81396 0.75059 0.54076 0.93194 0.93164 0.77797 0.13832 0.08919 0.24498 1.17434 0.81397 0.75232 0.55842 0.93327 0.92786 0.77072 0.19645 0.09584 0.24170 1.17422 0.81422 0.72871 0.68225 0.93498 0.93716 0.85205 0.22417 0.24427 0.11124 1.17436 0.81408 0.75384 0.51861 0.91905 0.94820 0.76352 -0.02709 0.15362 0.22800 1.17435 0.81397 0.75290 0.54934 0.92509 0.93837 0.76630 0.11795 0.16318 0.23985 1.17437 0.81406 0.75430 0.52196 0.91850 0.94672 0.76296 0.00540 0.15710 0.22722 1.17437 0.81411 0.75500 0.51641 0.93575 0.92755 0.76625 0.13698 -0.01654 0.23346 1.17442 0.81400 0.79945 0.21284 0.80923 0.83675 0.94880 0.12300 0.15176 0.09500 0.52398 0.25782 0.51743 0.21055 0.52341 0.24331 0.51960 0.23639 0.51182 0.24861 0.51351 0.25804 0.51372 0.25242 0.52056 0.24505 0.51952 0.23677 0.52059 0.24439 0.52033 0.24373 -2.2390 -0.3180 -1.6444 2.7962 -87.6125 -76.5867 -94.0009 0.4588 -8.0087 3.0057 -1.5458 9.4800 -7.9342 0.4588 -8.0087 3.0057 -58.3686 9.4554 -1.8125 -6.8013 4.2315 -3.9397 -5.6082 3.8079 3.2251 5.6107 -2591.7630 -924.1706 -544.3385 27.6992 -65.9226 15.6990 -7.8834 2.2277 -4.5810 -561.2420 -603.1844 -279.0981 23.1452 -3.9187 9.2522 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 0 186.14519999999993 AuxInfo=1/0/N:10,14,13,11,12,9,8,7,15,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.2,15.1/rA:26O1N2C3C3CC3C3C3C3CC3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s4;s6;s5;s7s9;s6;s8;s12s13;s1s2;s5;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.435385 0.000000 4.457228 2.489127 0.000000 5.713715 3.796374 1.446700 0.000000 3.788631 1.457246 1.538474 2.584772 0.000000 6.651457 4.958636 2.494511 1.452749 3.908683 0.000000 4.354973 2.861069 1.398773 2.459695 2.549782 2.836600 0.000000 6.377378 4.382468 2.539885 1.438134 3.009002 2.476723 3.797718 0.000000 6.548750 5.130573 2.857788 2.495722 4.395671 1.433626 2.445901 3.791273 0.000000 4.852242 2.443205 2.549460 3.329106 1.551011 4.604457 3.435921 3.506146 5.139730 0.000000 5.521037 4.274557 2.465694 2.858885 3.875045 2.453549 1.428181 4.295713 1.393809 4.669129 0.000000 7.943325 6.241500 3.805326 2.493661 5.078293 1.434462 4.271035 2.831482 2.494386 5.658649 3.766323 0.000000 7.688819 5.771341 3.811553 2.471083 4.405787 2.844958 4.930102 1.396855 4.278580 4.794424 5.126313 2.443469 0.000000 8.397090 6.583129 4.316001 2.869985 5.282728 2.463759 5.127317 2.454430 3.772903 5.743855 4.917188 1.395222 1.429808 0.000000 1.221678 1.218894 3.365149 4.652366 2.578450 5.694468 3.455174 5.288890 5.717788 3.651048 4.757929 6.990066 6.638822 7.394874 0.000000 4.052602 2.076841 2.166584 2.729382 1.108528 4.145905 3.375361 2.680349 4.885350 2.173338 4.585442 5.116031 4.012976 5.072685 2.942764 0.000000 3.682714 2.497094 2.157770 3.452210 2.739432 3.931507 1.095007 4.691460 3.429502 3.549813 2.183284 5.365960 5.911904 6.199918 2.897593 3.683265 0.000000 6.055712 4.015841 2.795341 2.201414 2.656038 3.477278 4.182307 1.095050 4.689201 3.019193 4.964589 3.926166 2.148457 3.437816 4.950469 2.064575 4.898635 0.000000 7.487877 6.195961 3.954139 3.483786 5.492004 2.185912 3.446004 4.660581 1.096363 6.196776 2.168811 2.713288 4.904149 4.104214 6.725962 5.961954 4.341164 5.633280 0.000000 4.998788 2.707209 2.817238 3.763786 2.188132 4.825490 3.276108 4.238729 5.091045 1.103040 4.444152 5.976530 5.494171 6.261030 3.854266 3.090087 3.208064 3.950189 6.096912 0.000000 5.829924 3.403584 2.774804 3.059980 2.192687 4.285806 3.830603 2.949450 5.037443 1.102976 4.853787 5.128708 4.073580 5.051694 4.613039 2.530125 4.204531 2.505375 6.040852 1.789100 0.000000 4.884363 2.692842 3.508231 4.286082 2.195746 5.629764 4.391364 4.247536 6.207207 1.103581 5.694766 6.634585 5.501155 6.589647 3.768937 2.500247 4.353009 3.528108 7.275374 1.792642 1.797168 0.000000 5.809601 4.889203 3.446232 3.953827 4.734393 3.450481 2.185133 5.390833 2.165321 5.485771 1.095129 4.656639 6.196464 5.893531 5.210334 5.516970 2.500802 6.043148 2.507889 5.105931 5.763885 6.477550 0.000000 8.717288 7.130338 4.674425 3.479861 6.043950 2.182435 4.894774 3.928055 2.706646 6.627311 4.095199 1.096602 3.443402 2.167364 7.821439 6.148430 5.969993 5.022767 2.462193 6.843884 6.115521 7.637993 4.800846 0.000000 8.322347 6.408140 4.699401 3.461617 5.038171 3.940500 5.909702 2.162763 5.374122 5.297411 6.198175 3.431318 1.095565 2.188758 7.277668 4.479397 6.843259 2.467722 5.981077 6.102001 4.504083 5.840859 7.275575 4.343941 0.000000 9.448515 7.660553 5.411268 3.965180 6.349198 3.458505 6.196303 3.440875 4.659139 6.756142 5.891070 2.166961 2.190919 1.095270 8.461885 6.081881 7.276124 4.330839 4.804867 7.284940 5.997886 7.566244 6.816854 2.505349 2.514643 0.000000 1.0945691 0.3782938 0.3187962 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5879 LenP2D= 20204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.22D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.838725409864 -630.904136662223 -0.065411252360 -631.067057981963 -0.162921319740 -631.070529820878 -0.003471838915 -631.085858605867 -0.015328784989 -631.091084621555 -0.005226015688 -631.091261908848 -0.000177287293 -631.091285463933 -0.000023555085 -631.091288939225 -0.000003475292 -631.091291899544 -0.000002960319 -631.091291843789 0.000000055755 -631.091292049703 -0.000000205914 -631.091292074061 -0.000000024358 -631.091292099664 -0.000000025603 -631.091292100333 -0.000000000669 -631.091292100397 -0.000000000063 -631.091292100416 -0.000000000019 -631.091292100 17 6.291904406873e+02 -3.275635377321e+03 1.111858174180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.80907695e-01 -1.25111606e-01 -6.46970751e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.024116184 -0.018221936 0.065604898 -0.035184460 0.036734487 -0.114900584 0.026049725 0.018931826 -0.000325151 0.008882245 -0.009063963 -0.002384074 -0.004310856 -0.012497264 -0.031527735 -0.008035282 0.007976454 0.002255171 0.008345466 -0.005978931 -0.005422933 -0.013818247 -0.025127763 -0.000137026 0.005652513 0.022681950 0.000401479 -0.001505203 -0.001576782 -0.007922799 -0.021298886 0.012758228 0.004590435 -0.019970095 -0.011307725 0.003804995 0.018187606 -0.013341193 -0.005055378 -0.019266880 0.016958867 0.005628966 0.036281586 -0.013703588 0.081565571 -0.004205880 -0.005656837 0.003302577 0.007331886 -0.003502527 0.000077049 0.007861841 -0.000661795 -0.001558485 -0.005921408 0.001450734 0.001629604 0.000378844 0.005412621 -0.000518028 -0.005818646 -0.002271968 -0.001500440 0.004522157 -0.003696665 -0.000047340 0.000743807 0.006240846 0.000364908 -0.002402902 0.005573314 0.000920753 -0.000544657 -0.006282696 -0.000128467 -0.006070459 -0.001827691 0.001282032 0.114900584 0.021525183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -631.129075456229 -631.129388791429 -0.000313335200 -631.129375712766 0.000013078662 -631.129391096920 -0.000015384154 -631.129423371017 -0.000032274097 -631.129422648912 0.000000722105 -631.129423578520 -0.000000929608 -631.129423610288 -0.000000031768 -631.129423660859 -0.000000050571 -631.129423667161 -0.000000006302 -631.129423667384 -0.000000000222 -631.129423667388 -0.000000000004 -631.129423667407 -0.000000000019 -631.129423667 13 6.278974864792e+02 -3.224757592168e+03 1.087202911941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 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 -18.803557 -14.032401 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0.459843 0.482509 0.493661 0.514255 0.539101 0.543773 0.563174 0.568581 0.585418 0.589274 0.606734 0.624735 0.627450 0.648835 0.658911 0.686070 0.711185 0.719265 0.769708 0.771407 0.803590 0.806263 0.824034 0.842657 0.866368 0.914634 0.924506 0.940293 0.954577 0.974935 0.986110 0.995214 1.001558 1.034822 1.052347 1.091166 1.118398 1.123645 1.162102 1.174954 1.201213 1.211893 1.244296 1.275269 1.287460 1.344190 1.384219 1.450076 1.470926 1.602055 22.271317 22.367479 22.467639 22.553863 22.562501 22.596502 22.609316 22.628877 22.662098 22.691120 22.728320 22.759790 22.789474 31.479396 41.465478 29.117793 22.044862 15.953316 15.959935 15.953725 15.953860 15.953559 15.954904 15.954630 15.955062 15.954960 15.955121 15.954411 15.954266 15.955873 2.763518 2.123184 1.496813 1.549198 1.550911 1.618836 1.641143 1.615055 1.534516 1.529806 1.473617 1.419822 1.468610 1.059033 1.423063 1.229444 1.360462 2.439957 1.375434 1.345621 1.364232 1.446187 1.433325 1.288101 1.328261 1.226388 1.101919 1.199935 1.271624 1.511038 1.363659 1.141023 1.227420 2.037765 1.993012 1.183958 1.236574 1.391299 1.430514 1.846062 1.784262 2.209621 1.597635 2.085854 1.251562 1.256024 1.221167 1.203676 1.206254 1.219241 1.455045 1.337089 1.118427 1.073599 1.316769 1.302514 1.536044 1.226090 1.225727 1.572361 1.240401 1.194437 1.184664 1.185456 1.168106 1.283102 1.228305 1.362196 1.509863 1.823287 1.336747 1.367421 1.380924 2.048278 1.535550 1.657395 1.909129 1.801194 1.738063 1.607950 2.030976 1.732454 1.643592 1.486028 1.818210 2.263687 1.694067 2.096834 2.436980 1.861200 2.044508 1.888609 1.831774 1.793643 2.013226 1.775161 2.213012 1.976682 2.035582 1.749966 2.501381 2.249350 2.133816 2.305090 3.159525 2.430940 2.539186 2.946531 2.473443 2.597044 2.118360 2.386611 2.552910 2.278596 2.545303 2.661333 4.444360 2.922147 2.826252 2.972240 2.964979 3.009969 2.965191 2.933289 2.794361 2.917349 3.019138 2.619210 2.645478 2.624002 2.643705 2.673925 2.947215 2.806004 3.115938 2.980614 2.797712 2.923923 3.414017 2.897129 2.923436 4.944198 57.411646 57.405093 57.406521 57.412182 57.399279 57.411270 57.397656 57.387632 57.402958 57.403070 57.400516 57.390137 57.378763 80.066926 105.846110 6.278974864792D+02 PT2115.900S Wed Sep 6 06:14:17 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N C C C C C C C C C C C C C H H H H H H H H H H H -0.127898 -0.010030 0.350458 0.177033 -0.298770 0.429695 -0.398431 -0.393672 -0.464904 -0.703286 -0.246187 -0.441292 -0.282578 -0.243351 0.034759 0.218195 0.272023 0.233279 0.244015 0.239572 0.228454 0.233859 0.234389 0.243710 0.235023 0.235933 0.00000 -9.92855 -9.92588 -9.91716 -9.91668 -9.91569 -9.91521 -9.91442 -9.91350 -9.91315 -9.90111 -1.00090 -0.88210 -0.80551 -0.75956 -0.73936 -0.69763 -0.68053 -0.65736 -0.60639 -0.57385 -0.56450 -0.54816 -0.48846 -0.47649 -0.46220 -0.44608 -0.42600 -0.42060 -0.41228 -0.39855 -0.39312 -0.38851 -0.37894 -0.36959 -0.36189 -0.35624 -0.34884 -0.34185 -0.33059 -0.30635 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22.72832 22.75979 22.78947 31.47940 41.46548 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 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 -18.80356 -14.03240 -10.02895 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 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 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|26 H 1S|2S 1.13261 0.85905 0.99103 0.83688 1.08697 1.16596 1.10329 0.30359 0.39362 0.30807 1.15920 0.83109 0.83605 0.59026 0.99582 1.06083 1.02086 0.01834 0.29813 0.15329 1.17438 0.81383 0.75326 0.41653 0.88846 0.91330 0.78178 -0.17890 -0.11218 0.20340 1.17434 0.81375 0.74912 0.50343 0.90792 0.91401 0.78473 -0.12648 -0.10397 0.20017 1.17436 0.81408 0.72984 0.67373 0.76107 0.92045 0.91119 0.05929 0.12896 0.08940 1.17436 0.81381 0.75560 0.44612 0.91383 0.91790 0.77320 -0.21285 -0.17401 0.18795 1.17437 0.81401 0.75011 0.56781 0.94090 0.91424 0.76362 0.19620 0.03939 0.24478 1.17436 0.81399 0.75051 0.55335 0.93211 0.91482 0.77257 0.10966 0.09632 0.25582 1.17438 0.81400 0.75263 0.56713 0.93500 0.91438 0.76458 0.18376 0.10094 0.24493 1.17425 0.81425 0.72782 0.69041 0.93651 0.93428 0.83757 0.21970 0.23583 0.10571 1.17440 0.81412 0.75356 0.53091 0.91451 0.93678 0.75857 -0.02109 0.14779 0.23702 1.17439 0.81400 0.75333 0.55712 0.91580 0.93400 0.76120 0.11039 0.16076 0.24642 1.17441 0.81410 0.75365 0.54009 0.91321 0.93496 0.75686 -0.00154 0.14877 0.23517 1.17441 0.81415 0.75421 0.53412 0.93065 0.91681 0.75966 0.13479 -0.01301 0.23646 1.17445 0.81449 0.78503 0.30464 0.87705 0.81685 0.84537 0.10204 0.14084 0.16751 0.51449 0.24836 0.51415 0.23476 0.51920 0.24756 0.51551 0.24319 0.50837 0.25553 0.50986 0.25817 0.51014 0.25695 0.51576 0.25315 0.51566 0.24456 0.51602 0.25487 0.51573 0.25274 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 O N C C C C C C C C C C C C C H H H H H H H H H H H -0.181079 0.036130 0.346138 0.182978 -0.262376 0.404092 -0.405419 -0.373510 -0.451734 -0.676338 -0.246574 -0.427403 -0.269685 -0.242242 -0.028266 0.237150 0.251095 0.233244 0.241293 0.236100 0.231975 0.232914 0.231087 0.239790 0.229113 0.231527 0.00000 -1.31610211e+00 -3.92587330e-01 -6.55914419e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3452 -0.9979 -1.6672 3.8685 -96.2826 -76.1670 -92.9952 -2.8171 -9.4457 1.3124 -7.8010 12.3146 -4.5136 -2.8171 -9.4457 1.3124 -139.4824 -1.7086 8.7387 -10.9155 -14.7951 -23.1170 -5.8767 -5.9000 6.2393 -6.9445 -3448.0130 -927.4486 -446.1756 -120.5282 -222.6765 -66.6408 -76.0429 -29.0901 -100.3090 -637.8326 -692.3595 -262.9690 -44.3329 -10.4740 -43.9450 0 -631.1294237 3.75E-9 4.05E-5 -5.7998407,9.1556078,-3.3557671,-2.0944302,-7.0226116,0.9757712 C01 [X(C13H11N1O1)] -1.3161021 -0.3925873 -0.6559144 @ -0.000160001 -0.000071934 -0.000104589 0.000023377 -0.000028970 -0.000034281 0.000001160 0.000007342 -0.000034461 -0.000057743 0.000026484 -0.000030404 0.000071347 0.000059443 0.000083272 0.000007814 -0.000046555 -0.000012262 0.000038099 -0.000080435 0.000063903 0.000050985 0.000035256 0.000010744 0.000007348 0.000023863 0.000017570 -0.000074492 -0.000040564 -0.000039591 -0.000020907 0.000020583 -0.000008149 0.000023086 0.000049856 0.000006258 -0.000062344 0.000023452 0.000003311 0.000025687 -0.000046886 -0.000000582 0.000111296 0.000036829 0.000050007 -0.000019736 -0.000028331 0.000023423 -0.000018013 0.000028006 -0.000019132 -0.000011414 -0.000007163 0.000013179 0.000010654 0.000009487 -0.000003815 0.000014137 0.000006998 -0.000012288 0.000024118 0.000009889 0.000003311 0.000015509 -0.000006550 -0.000002037 0.000011706 -0.000000058 0.000022764 -0.000002769 0.000001390 -0.000000923 0.000001477 0.000000370 0.000008301 -0.000010381 0.000018199 -0.000003527 186.14519999999993 AuxInfo=1/0/N:10,14,13,11,12,9,8,7,15,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.2,15.1/rA:26O1N2C3C3CC3C3C3C3CC3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s4;s6;s5;s7s9;s6;s8;s12s13;s1s2;s5;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000170633 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:10,14,13,11,12,9,8,7,15,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.2,15.1/rA:26O1N2C3C3CC3C3C3C3CC3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s4;s6;s5;s7s9;s6;s8;s12s13;s1s2;s5;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18582.inp" -scrdir="/scratch/" chk=000170633-Freq.chk nprocshared=4 mem=7GB #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 000170633 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000249 0.000062 0.051039 0.008295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.821428e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 878.5277936024 172 404 172 52 52 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 26 26 26 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 0 186.14519999999993 AuxInfo=1/0/N:10,14,13,11,12,9,8,7,15,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.2,15.1/rA:26O1N2C3C3CC3C3C3C3CC3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s4;s6;s5;s7s9;s6;s8;s12s13;s1s2;s5;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.435384 0.000000 4.457228 2.489127 0.000000 5.713715 3.796374 1.446699 0.000000 3.788630 1.457247 1.538473 2.584771 0.000000 6.651457 4.958636 2.494511 1.452748 3.908682 0.000000 4.354973 2.861069 1.398774 2.459694 2.549782 2.836600 0.000000 6.377378 4.382469 2.539885 1.438135 3.009003 2.476723 3.797719 0.000000 6.548750 5.130573 2.857788 2.495721 4.395670 1.433626 2.445900 3.791273 0.000000 4.852241 2.443206 2.549460 3.329106 1.551011 4.604457 3.435920 3.506147 5.139730 0.000000 5.521036 4.274556 2.465694 2.858884 3.875044 2.453549 1.428180 4.295714 1.393809 4.669128 0.000000 7.943325 6.241500 3.805326 2.493661 5.078293 1.434462 4.271035 2.831482 2.494386 5.658649 3.766323 0.000000 7.688819 5.771341 3.811553 2.471083 4.405787 2.844958 4.930101 1.396855 4.278580 4.794424 5.126313 2.443469 0.000000 8.397090 6.583130 4.316001 2.869986 5.282728 2.463759 5.127317 2.454430 3.772903 5.743855 4.917188 1.395221 1.429809 0.000000 1.221678 1.218893 3.365149 4.652366 2.578450 5.694468 3.455174 5.288890 5.717788 3.651047 4.757928 6.990066 6.638822 7.394873 0.000000 4.052602 2.076841 2.166584 2.729382 1.108527 4.145905 3.375361 2.680349 4.885350 2.173338 4.585442 5.116031 4.012976 5.072685 2.942763 0.000000 3.682714 2.497094 2.157770 3.452209 2.739432 3.931507 1.095007 4.691460 3.429502 3.549813 2.183283 5.365960 5.911904 6.199918 2.897593 3.683265 0.000000 6.055712 4.015842 2.795341 2.201414 2.656038 3.477278 4.182307 1.095050 4.689201 3.019193 4.964589 3.926166 2.148457 3.437816 4.950469 2.064575 4.898635 0.000000 7.487877 6.195961 3.954139 3.483786 5.492004 2.185913 3.446003 4.660582 1.096364 6.196776 2.168812 2.713289 4.904150 4.104214 6.725962 5.961954 4.341164 5.633280 0.000000 4.998788 2.707209 2.817238 3.763786 2.188132 4.825490 3.276109 4.238730 5.091045 1.103040 4.444152 5.976530 5.494171 6.261031 3.854265 3.090086 3.208064 3.950189 6.096913 0.000000 5.829924 3.403585 2.774804 3.059981 2.192688 4.285806 3.830603 2.949450 5.037443 1.102977 4.853787 5.128708 4.073580 5.051694 4.613039 2.530125 4.204531 2.505375 6.040852 1.789100 0.000000 4.884363 2.692843 3.508231 4.286082 2.195747 5.629764 4.391365 4.247537 6.207207 1.103581 5.694766 6.634585 5.501155 6.589647 3.768937 2.500247 4.353010 3.528108 7.275375 1.792642 1.797168 0.000000 5.809602 4.889203 3.446233 3.953827 4.734393 3.450482 2.185134 5.390834 2.165321 5.485771 1.095130 4.656639 6.196465 5.893531 5.210335 5.516971 2.500802 6.043149 2.507889 5.105932 5.763886 6.477550 0.000000 8.717288 7.130338 4.674426 3.479862 6.043950 2.182436 4.894774 3.928056 2.706646 6.627312 4.095200 1.096603 3.443403 2.167364 7.821440 6.148431 5.969993 5.022768 2.462194 6.843884 6.115522 7.637993 4.800846 0.000000 8.322347 6.408140 4.699401 3.461618 5.038171 3.940500 5.909702 2.162763 5.374121 5.297411 6.198176 3.431318 1.095565 2.188758 7.277668 4.479397 6.843258 2.467722 5.981077 6.102001 4.504082 5.840859 7.275575 4.343942 0.000000 9.448515 7.660553 5.411267 3.965181 6.349198 3.458505 6.196303 3.440875 4.659139 6.756143 5.891070 2.166961 2.190920 1.095270 8.461885 6.081881 7.276124 4.330839 4.804868 7.284940 5.997886 7.566244 6.816854 2.505349 2.514643 0.000000 C13H11NO 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 0 186.14519999999993 AuxInfo=1/0/N:10,14,13,11,12,9,8,7,15,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.2,15.1/rA:26O1N2C3C3CC3C3C3C3CC3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s4;s6;s5;s7s9;s6;s8;s12s13;s1s2;s5;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0945693 0.3782938 0.3187963 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= 6328 NPrTT= 32733 LenC2= 5879 LenP2D= 20204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.22D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.892407779483 -630.901185852858 -0.008778073375 -630.990116805267 -0.088930952409 -630.594265212275 0.395851592992 -631.097078965036 -0.502813752762 -631.127429770307 -0.030350805271 -631.129335961907 -0.001906191599 -631.129413939251 -0.000077977345 -631.129416553789 -0.000002614538 -631.129419551933 -0.000002998144 -631.129422716042 -0.000003164109 -631.129422694603 0.000000021439 -631.129422770463 -0.000000075860 -631.129422867513 -0.000000097050 -631.129422892426 -0.000000024913 -631.129422893004 -0.000000000579 -631.129422893021 -0.000000000016 -631.129422893021 0.000000000000 -631.129422893 18 6.278974508477e+02 -3.224757676367e+03 1.087203009024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281432. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.70D-15 1.23D-09 XBig12= 4.60D+02 1.10D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.70D-15 1.23D-09 XBig12= 1.23D+02 2.58D+00. 78 vectors produced by pass 2 Test12= 7.70D-15 1.23D-09 XBig12= 5.44D-01 1.17D-01. 78 vectors produced by pass 3 Test12= 7.70D-15 1.23D-09 XBig12= 1.78D-04 1.66D-03. 58 vectors produced by pass 4 Test12= 7.70D-15 1.23D-09 XBig12= 5.83D-08 2.54D-05. 9 vectors produced by pass 5 Test12= 7.70D-15 1.23D-09 XBig12= 4.95D-12 3.11D-07. 3 vectors produced by pass 6 Test12= 7.70D-15 1.23D-09 XBig12= 1.29D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.073 -18.711 158.817 -4.490 6.439 84.783 392.325 -60.899 346.821 -5.131 17.589 152.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1325.800S Wed Sep 6 06:19:55 2017 -18.80356 -14.03239 -10.02894 -9.97965 -9.92923 -9.92855 -9.92588 -9.91716 -9.91668 -9.91568 -9.91521 -9.91442 -9.91350 -9.91315 -9.90111 -1.00090 -0.88209 -0.80551 -0.75956 -0.73936 -0.69763 -0.68053 -0.65736 -0.60639 -0.57385 -0.56450 -0.54816 -0.48846 -0.47649 -0.46220 -0.44608 -0.42600 -0.42060 -0.41228 -0.39855 -0.39312 -0.38852 -0.37894 -0.36959 -0.36189 -0.35624 -0.34884 -0.34185 -0.33059 -0.30635 -0.29999 -0.29811 -0.26273 -0.24889 -0.24226 -0.23108 -0.20294 -0.08072 -0.05094 -0.02189 -0.01642 0.00739 0.03808 0.04765 0.08051 0.09807 0.09879 0.11162 0.11696 0.12470 0.12810 0.13343 0.13616 0.14856 0.15705 0.16262 0.17212 0.19354 0.19985 0.20602 0.20854 0.22072 0.22715 0.23320 0.24095 0.24648 0.25084 0.26261 0.26846 0.29174 0.29692 0.29872 0.31372 0.32051 0.33028 0.33537 0.34629 0.35123 0.35530 0.36155 0.36710 0.37392 0.38078 0.38441 0.38899 0.39409 0.40575 0.41298 0.42251 0.42761 0.43364 0.44297 0.45985 0.48251 0.49365 0.51425 0.53910 0.54377 0.56319 0.56856 0.58542 0.58926 0.60674 0.62473 0.62745 0.64882 0.65891 0.68607 0.71119 0.71927 0.76969 0.77142 0.80361 0.80623 0.82403 0.84266 0.86637 0.91463 0.92451 0.94030 0.95459 0.97492 0.98610 0.99522 1.00156 1.03481 1.05235 1.09116 1.11840 1.12365 1.16210 1.17497 1.20122 1.21190 1.24431 1.27527 1.28745 1.34419 1.38420 1.45008 1.47093 1.60206 22.27132 22.36748 22.46764 22.55386 22.56250 22.59650 22.60932 22.62888 22.66210 22.69112 22.72832 22.75979 22.78947 31.47941 41.46548 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 O N C C C C C C C C C C C C C H H H H H H H H H H H -0.181096 0.036068 0.346105 0.183032 -0.262456 0.404099 -0.405394 -0.373489 -0.451683 -0.676364 -0.246597 -0.427364 -0.269712 -0.242243 -0.028176 0.237178 0.251048 0.233219 0.241265 0.236116 0.232002 0.232937 0.231083 0.239779 0.229112 0.231532 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.181096 0.036068 0.346105 0.183032 -0.025278 0.404099 -0.154346 -0.140269 -0.210418 0.024691 -0.015514 -0.187585 -0.040600 -0.010711 -0.028176 0.00000 1.35652771e+00 -4.55568478e-01 5.18243164e-01 2.00073144e+02 -1.87114407e+01 1.58817128e+02 -4.49016120e+00 6.43901150e+00 8.47833542e+01 -7.8716 -6.0441 -0.0010 -0.0007 0.0003 3.1793 31.4718 35.2276 99.8072 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 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 31.4365 35.1757 99.8060 111.1656 175.0298 176.4863 203.1709 245.6826 292.0547 309.8349 389.1095 419.7706 445.5309 473.2225 494.5680 506.2595 517.9777 537.8378 573.1275 614.7833 652.3597 704.8449 745.3111 765.8860 786.4430 788.5374 814.8578 851.7371 876.7511 927.6150 960.7012 981.0310 987.3557 993.7215 1000.5230 1034.4978 1069.1916 1088.1887 1104.9109 1152.4152 1177.0540 1184.2670 1235.3838 1241.7358 1263.4005 1281.4615 1342.6743 1379.6590 1391.5118 1400.1105 1405.9440 1420.2385 1441.1322 1455.5992 1468.3223 1475.1036 1518.5656 1590.4965 1601.2695 1633.6488 2304.5479 2981.8328 2998.0981 3102.1087 3107.3812 3122.7398 3125.8551 3130.6211 3142.6072 3146.7278 3161.8852 3164.1499 8.3386 6.7101 3.5804 4.7102 4.0752 3.9901 3.2731 1.1614 4.2368 5.2200 3.5118 4.3288 3.1454 3.2897 5.9300 10.9878 7.7914 10.0736 3.3250 5.0648 3.3185 3.8531 1.3268 3.4865 2.6460 3.2454 1.4833 3.7018 1.7080 1.3814 1.3878 2.5056 1.3602 1.3794 2.9291 2.2987 2.2115 1.9968 1.8987 1.4413 1.1128 1.2136 1.8751 1.9782 1.5478 1.5817 1.3268 1.7737 1.2855 7.3170 3.3315 4.4779 2.4407 2.3864 1.0470 1.0785 3.7078 7.5382 5.2890 6.5407 12.4869 1.0829 1.0348 1.1013 1.1006 1.0861 1.0867 1.0878 1.0912 1.0946 1.0988 1.1003 0.0049 0.0049 0.0210 0.0343 0.0736 0.0732 0.0796 0.0413 0.2129 0.2952 0.3133 0.4494 0.3679 0.4340 0.8546 1.6592 1.2316 1.7169 0.6435 1.1279 0.8321 1.1278 0.4342 1.2049 0.9642 1.1889 0.5803 1.5822 0.7736 0.7003 0.7546 1.4208 0.7812 0.8025 1.7276 1.4494 1.4895 1.3931 1.3657 1.1277 0.9083 1.0028 1.6861 1.7972 1.4556 1.5303 1.4092 1.9891 1.4665 8.4510 3.8800 5.3216 2.9865 2.9791 1.3299 1.3827 5.0378 11.2352 7.9901 10.2847 39.0729 5.6727 5.4800 6.2442 6.2615 6.2400 6.2559 6.2814 6.3494 6.3858 6.4723 6.4903 0.2377 0.7654 0.7805 3.5885 2.0435 2.3992 1.0016 0.3548 0.7507 2.5602 6.2562 3.1148 25.1514 1.7989 6.8128 10.7355 4.0329 15.5560 0.9809 6.0532 0.8710 1.1822 6.3246 9.3386 39.7457 33.0001 62.0212 1.8643 8.5519 0.0980 1.2273 9.2801 1.7924 2.3587 13.9946 2.5568 48.9177 2.2549 11.0734 5.2775 1.2744 2.7001 3.1222 12.9977 8.3874 1.8003 35.6797 5.9733 23.0578 2.5664 9.1225 10.1875 1.1342 0.2305 10.8528 4.5941 14.7763 0.2988 6.9031 1.5967 999.5770 16.4033 20.4138 34.3011 19.0187 2.1376 2.4253 1.7273 11.8831 40.1672 33.3437 17.3750 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.37 0.34 -0.09 -0.01 -0.21 0.01 -0.04 -0.09 0.07 -0.04 -0.04 0.02 0.00 -0.13 0.12 -0.09 0.01 -0.07 -0.08 -0.10 0.05 0.02 -0.03 0.06 -0.13 0.00 -0.09 -0.03 -0.03 0.17 -0.13 -0.05 -0.02 -0.09 0.06 -0.13 0.01 0.03 0.00 -0.04 0.07 -0.09 0.20 0.10 -0.03 0.06 -0.18 0.18 -0.08 -0.13 0.10 0.06 -0.06 0.14 -0.17 0.03 -0.16 -0.07 0.02 0.11 -0.02 0.01 0.23 0.00 -0.05 0.20 -0.17 -0.06 -0.03 -0.13 0.10 -0.20 0.05 0.03 0.04 -0.04 0.12 -0.14 -0.10 0.25 0.29 0.00 -0.10 -0.05 -0.01 -0.03 -0.11 0.01 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