Gaussian 09 GINC-KIMIK2063 CBGUSER 000260637 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:16,15,13,14,8,11,12,4,6,5,7,10,9,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:26OO1O1C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s2s5;s3s6s9;s4;s6;s11;s12s13;s8;s15;s8;s8;s11;s12;s13;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2583.inp" -scrdir="/scratch/" chk=000260637.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 000260637 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 1 2 3 4 4 4 5 5 5 6 6 8 8 8 9 11 11 12 12 13 13 14 15 15 16 16 7 24 9 10 6 7 11 7 8 9 10 12 15 17 18 10 13 19 14 20 14 21 22 16 23 25 26 1.3623 1.004 1.2054 1.2038 1.4113 1.4783 1.3984 1.3593 1.4997 1.4742 1.4933 1.397 1.5019 1.121 1.1114 1.5585 1.4011 1.0931 1.4013 1.094 1.3961 1.0909 1.0905 1.3314 1.093 1.0816 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 7 7 7 8 4 4 10 1 1 4 5 5 5 15 15 17 2 2 5 3 3 6 4 4 13 6 6 14 11 11 14 12 12 13 8 8 16 15 15 25 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 7 11 11 8 9 9 10 12 12 4 5 5 15 17 18 17 18 18 5 10 10 6 9 9 13 19 19 14 20 20 14 21 21 13 22 22 16 23 23 25 26 26 112.4229 118.3568 119.9725 121.6704 123.5599 119.8425 116.5306 120.051 119.9112 120.0191 111.4759 124.568 123.944 112.3134 109.5247 109.9389 108.5326 112.1958 103.973 124.7852 119.9795 115.2352 123.4075 121.1606 115.4231 119.7503 119.7018 120.5478 119.9218 119.4953 120.5823 120.3203 119.6092 120.0704 120.1199 119.7227 120.157 123.5284 114.4943 121.9745 123.015 124.3559 112.6092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 7 7 11 11 6 6 11 11 6 6 7 7 8 8 9 9 7 7 7 9 9 9 7 7 8 8 4 4 12 12 4 4 10 10 5 5 17 17 18 18 2 2 5 5 4 4 19 19 6 6 20 20 11 11 21 21 8 8 23 23 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 7 7 6 6 6 6 7 7 7 7 11 11 11 11 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 4 5 10 12 10 12 1 5 1 5 13 19 13 19 1 4 1 4 15 17 18 15 17 18 2 10 2 10 3 9 3 9 14 20 14 20 16 23 16 23 16 23 3 6 3 6 14 21 14 21 13 22 13 22 12 22 12 22 25 26 25 26 176.0717 -5.1537 1.7189 -179.8534 -178.4734 -0.0458 -170.2786 10.9377 9.9171 -168.8665 -0.4297 179.4571 179.3714 -0.7417 -2.1972 176.4282 -179.1148 -0.4894 63.6329 -175.6992 -62.0478 -119.3553 1.3126 114.9639 159.5058 -20.4944 -17.6235 162.3763 156.8088 -22.1262 -21.6172 159.4479 0.5736 -179.1557 179.0017 -0.7275 -130.9157 49.6808 107.8459 -71.5577 -6.4739 174.1226 32.2274 -148.8116 -147.7724 31.1886 0.3792 -179.7408 -179.5067 0.3733 -0.6267 179.6102 179.0995 -0.6635 0.1493 179.9113 -179.7301 0.0319 -178.7088 -0.4507 0.6514 178.9094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 142 156 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= 6786 NPrTT= 35346 LenC2= 6224 LenP2D= 21266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.84D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00690 0.00783 0.01353 0.01448 0.01582 0.01697 0.01759 0.01909 0.02076 0.02091 0.02095 0.02108 0.02112 0.02116 0.02161 0.02953 0.03001 0.03347 0.04314 0.04753 0.05369 0.06474 0.10282 0.13800 0.15009 0.15906 0.15996 0.16000 0.16000 0.16001 0.16012 0.16253 0.21995 0.22202 0.22452 0.22549 0.23139 0.24550 0.24890 0.24985 0.25006 0.25023 0.25191 0.25720 0.31210 0.31625 0.32311 0.32447 0.32648 0.33724 0.34350 0.34381 0.34451 0.34522 0.34713 0.34768 0.35859 0.35980 0.39767 0.41681 0.41810 0.44711 0.45678 0.45703 0.46886 0.47705 0.52274 0.59624 0.61645 0.81523 1.02155 RFO step: Lambda=-9.99860169D-08. 1 2 3 0.00123029 0.00000144 0.00000000 0.00000093 0.00000063 0.00000063 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 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 2.61942 1.89769 2.40284 2.38361 2.69636 2.78559 2.67566 2.62777 2.88213 2.77274 2.82065 2.67388 2.87058 2.09343 2.09532 2.94055 2.66901 2.06519 2.66608 2.06914 2.67540 2.06960 2.06899 2.57339 2.08025 2.06996 2.07498 1.94053 2.08567 2.08626 2.11125 2.13735 2.09377 2.05154 2.10220 2.09269 2.08830 1.98321 2.13900 2.16088 1.99409 1.85584 1.92320 1.91386 1.91286 1.85846 2.13477 2.08004 2.06837 2.13550 2.09243 2.05526 2.09608 2.07649 2.11062 2.10024 2.06172 2.12123 2.10142 2.08854 2.09322 2.08968 2.09680 2.09670 2.18384 2.01731 2.08190 2.12079 2.12219 2.03963 2.96563 -0.19042 0.00636 -3.13869 -3.13779 0.00034 3.13978 0.01285 0.00079 -3.12614 -0.00178 3.13978 3.13720 -0.00442 -0.04260 3.08305 3.13464 -0.02289 0.84491 2.95842 -1.31748 -2.33152 -0.21801 1.78927 -3.13198 0.01368 0.04354 -3.09398 3.12860 -0.01400 -0.00954 3.13104 0.00108 -3.13974 3.13925 -0.00157 -2.19960 0.96019 2.00250 -1.12089 -0.03168 3.12812 0.00717 -3.13344 -3.13836 0.00422 0.00182 -3.14037 -3.13974 0.00125 -0.00106 3.14119 3.13974 -0.00120 -0.00040 3.14054 -3.14139 -0.00045 -3.10846 -0.00434 0.01431 3.11843 0.00001 0.00003 -0.00005 0.00004 -0.00001 -0.00004 0.00001 -0.00007 -0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00008 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00007 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00009 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00008 0.00003 0.00005 0.00001 0.00003 -0.00004 0.00009 -0.00009 0.00000 -0.00009 0.00007 -0.00005 0.00011 -0.00007 0.00004 0.00002 0.00004 -0.00004 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00005 -0.00005 0.00001 -0.00003 0.00002 0.00041 0.00021 0.00005 0.00003 0.00003 0.00000 0.00001 0.00021 0.00004 0.00024 -0.00004 0.00000 -0.00007 -0.00003 0.00011 -0.00011 0.00015 -0.00007 -0.00046 -0.00032 -0.00026 -0.00050 -0.00036 -0.00030 -0.00046 -0.00031 -0.00042 -0.00027 -0.00034 -0.00042 -0.00032 -0.00039 0.00000 0.00003 -0.00002 0.00001 0.00009 0.00006 -0.00003 -0.00006 -0.00010 -0.00013 0.00062 0.00069 0.00048 0.00055 0.00008 0.00004 0.00004 0.00000 0.00004 0.00002 0.00000 -0.00001 -0.00008 -0.00007 -0.00004 -0.00002 0.00005 0.00006 0.00008 0.00009 -0.00002 0.00010 -0.00006 0.00004 -0.00003 -0.00014 0.00003 -0.00004 0.00006 0.00002 -0.00008 0.00003 -0.00015 -0.00002 0.00000 0.00012 -0.00006 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00004 -0.00001 -0.00006 -0.00008 -0.00051 0.00002 0.00001 -0.00003 0.00020 -0.00006 -0.00014 0.00002 -0.00004 0.00002 -0.00017 0.00011 0.00007 0.00028 -0.00001 -0.00009 -0.00015 0.00010 -0.00017 0.00012 -0.00013 0.00001 0.00011 -0.00006 -0.00005 0.00001 0.00000 -0.00001 0.00003 -0.00007 0.00005 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00009 -0.00010 -0.00007 -0.00005 0.00013 0.00106 0.00146 -0.00008 0.00004 -0.00001 0.00011 0.00003 -0.00038 -0.00004 -0.00045 0.00006 -0.00013 0.00013 -0.00006 0.00015 0.00060 0.00038 0.00082 -0.00170 -0.00172 -0.00197 -0.00192 -0.00193 -0.00219 -0.00064 -0.00078 -0.00043 -0.00057 0.00006 0.00008 -0.00005 -0.00003 0.00000 -0.00012 0.00011 0.00000 -0.00039 0.00012 -0.00046 0.00005 -0.00023 0.00029 0.00022 0.00020 0.00035 0.00034 -0.00033 0.00003 -0.00013 0.00022 -0.00026 -0.00009 -0.00015 0.00003 0.00043 0.00026 0.00007 -0.00010 0.00030 0.00061 -0.00023 0.00008 0.00005 0.00008 -0.00011 0.00003 -0.00004 -0.00013 0.00004 -0.00005 0.00004 0.00004 -0.00008 0.00003 -0.00012 -0.00003 0.00001 0.00021 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00005 0.00002 -0.00004 -0.00005 -0.00048 0.00001 0.00000 -0.00001 0.00011 -0.00003 -0.00009 0.00003 -0.00001 -0.00002 -0.00009 0.00002 0.00007 0.00019 0.00007 -0.00014 -0.00004 0.00003 -0.00014 0.00013 -0.00010 -0.00003 0.00015 -0.00010 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00014 -0.00015 -0.00005 -0.00009 0.00015 0.00147 0.00168 -0.00003 0.00006 0.00002 0.00011 0.00004 -0.00017 0.00000 -0.00022 0.00001 -0.00013 0.00006 -0.00009 0.00026 0.00049 0.00052 0.00075 -0.00216 -0.00204 -0.00223 -0.00242 -0.00230 -0.00249 -0.00110 -0.00109 -0.00085 -0.00084 -0.00028 -0.00034 -0.00037 -0.00043 0.00000 -0.00008 0.00009 0.00001 -0.00030 0.00018 -0.00049 -0.00001 -0.00033 0.00016 0.00084 0.00089 0.00083 0.00089 -0.00025 0.00007 -0.00009 0.00022 -0.00023 -0.00007 -0.00014 0.00002 0.00035 0.00019 0.00004 -0.00012 0.00035 0.00067 -0.00015 0.00017 2.61947 1.89777 2.40273 2.38365 2.69632 2.78546 2.67569 2.62772 2.88217 2.77278 2.82057 2.67391 2.87046 2.09341 2.09533 2.94076 2.66897 2.06519 2.66607 2.06912 2.67539 2.06960 2.06898 2.57344 2.08027 2.06992 2.07493 1.94004 2.08568 2.08626 2.11125 2.13746 2.09374 2.05145 2.10223 2.09267 2.08828 1.98313 2.13902 2.16094 1.99429 1.85590 1.92306 1.91383 1.91289 1.85832 2.13490 2.07994 2.06834 2.13565 2.09232 2.05522 2.09608 2.07649 2.11061 2.10025 2.06167 2.12126 2.10143 2.08852 2.09324 2.08967 2.09683 2.09668 2.18384 2.01745 2.08174 2.12074 2.12210 2.03978 2.96710 -0.18875 0.00633 -3.13862 -3.13778 0.00045 3.13982 0.01268 0.00079 -3.12635 -0.00177 3.13964 3.13727 -0.00450 -0.04235 3.08353 3.13517 -0.02214 0.84274 2.95638 -1.31971 -2.33394 -0.22031 1.78678 -3.13307 0.01259 0.04270 -3.09482 3.12832 -0.01433 -0.00991 3.13062 0.00108 -3.13982 3.13933 -0.00157 -2.19991 0.96037 2.00201 -1.12090 -0.03201 3.12828 0.00801 -3.13255 -3.13753 0.00510 0.00158 -3.14030 -3.13983 0.00147 -0.00129 3.14112 3.13959 -0.00118 -0.00004 3.14073 -3.14135 -0.00057 -3.10811 -0.00367 0.01416 3.11860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000017 0.005854 0.001230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.421943e-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 1 2 3 4 4 4 5 5 5 6 6 8 8 8 9 11 11 12 12 13 13 14 15 15 16 16 7 24 9 10 6 7 11 7 8 9 10 12 15 17 18 10 13 19 14 20 14 21 22 16 23 25 26 1.3861 1.0042 1.2715 1.2614 1.4269 1.4741 1.4159 1.3906 1.5252 1.4673 1.4926 1.415 1.519 1.1078 1.1088 1.5561 1.4124 1.0929 1.4108 1.0949 1.4158 1.0952 1.0949 1.3618 1.1008 1.0954 1.098 -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 = -0.0001|-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 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 7 6 6 7 7 7 8 4 4 10 1 1 4 5 5 5 15 15 17 2 2 5 3 3 6 4 4 13 6 6 14 11 11 14 12 12 13 8 8 16 15 15 25 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 7 11 11 8 9 9 10 12 12 4 5 5 15 17 18 17 18 18 5 10 10 6 9 9 13 19 19 14 20 20 14 21 21 13 22 22 16 23 23 25 26 26 111.1841 119.5 119.5339 120.966 122.4611 119.964 117.5449 120.447 119.9022 119.6506 113.6298 122.5556 123.809 114.2531 106.3316 110.1914 109.6563 109.5989 106.4818 122.3133 119.1775 118.5089 122.355 119.8871 117.7578 120.0964 118.9742 120.9295 120.3347 118.128 121.5373 120.4027 119.6647 119.9326 119.7301 120.1379 120.132 125.1247 115.5833 119.2839 121.5124 121.5925 116.8624 -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 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 24 24 7 7 11 11 6 6 11 11 6 6 7 7 8 8 9 9 7 7 7 9 9 9 7 7 8 8 4 4 12 12 4 4 10 10 5 5 17 17 18 18 2 2 5 5 4 4 19 19 6 6 20 20 11 11 21 21 8 8 23 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 7 7 6 6 6 6 7 7 7 7 11 11 11 11 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 4 5 10 12 10 12 1 5 1 5 13 19 13 19 1 4 1 4 15 17 18 15 17 18 2 10 2 10 3 9 3 9 14 20 14 20 16 23 16 23 16 23 3 6 3 6 14 21 14 21 13 22 13 22 12 22 12 22 25 26 25 169.9181 -10.9103 0.3646 -179.8335 -179.7824 0.0195 179.8961 0.7364 0.0452 -179.1144 -0.1023 179.8961 179.7486 -0.2531 -2.4411 176.6455 179.6018 -1.3116 48.4095 169.5051 -75.4861 -133.5865 -12.4909 102.5179 -179.4491 0.7839 2.4948 -177.2721 179.2557 -0.802 -0.5467 179.3956 0.062 -179.8937 179.8655 -0.0902 -126.0279 55.015 114.7348 -64.2223 -1.8151 179.2279 0.4109 -179.5329 -179.8147 0.2415 0.1045 -179.93 -179.8938 0.0717 -0.0606 179.9769 179.8936 -0.0689 -0.0227 179.9398 -179.9881 -0.0256 -178.1016 -0.2488 0.8199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:16,15,13,14,8,11,12,4,6,5,7,10,9,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:26OO1O1C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s2s5;s3s6s9;s4;s6;s11;s12s13;s8;s15;s8;s8;s11;s12;s13;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757705 0.000000 5.339406 2.842621 0.000000 2.348551 4.083075 3.599257 0.000000 2.409271 2.377805 3.613730 2.505407 0.000000 3.641648 3.628907 2.378757 1.411314 2.918596 0.000000 1.362255 3.551463 4.017605 1.478306 1.359274 2.481747 0.000000 2.964338 2.875321 4.820293 3.899712 1.499675 4.417531 2.520003 0.000000 3.738310 1.205382 2.412354 2.918835 1.474248 2.580124 2.452629 2.529336 0.000000 4.203858 2.399843 1.203773 2.516449 2.561521 1.493299 2.861529 3.909121 1.558489 0.000000 2.720678 5.449665 4.783553 1.398450 3.761889 2.432998 2.512347 5.022510 4.304906 3.799432 0.000000 4.774673 4.767101 2.892042 2.431009 4.312741 1.397018 3.769081 5.812081 3.849650 2.503791 2.806591 0.000000 4.119380 6.259383 5.051662 2.421413 4.920902 2.798790 3.789383 6.283579 5.161749 4.291899 1.401085 2.424087 0.000000 4.963867 5.977118 4.279187 2.799833 5.142239 2.422494 4.277674 6.614885 4.981085 3.790849 2.426306 1.401339 1.396067 0.000000 3.157154 4.038206 5.553033 4.526897 2.492994 5.167114 3.126571 1.501893 3.593240 4.739510 5.516608 6.539274 6.821040 7.258270 0.000000 3.578790 5.264683 6.855647 5.425598 3.612595 6.263563 3.991539 2.497426 4.842706 5.991313 6.207610 7.615765 7.573535 8.189346 1.331364 0.000000 4.050572 2.397480 4.784794 4.653539 2.151578 4.891747 3.417656 1.120972 2.546538 4.065008 5.887297 6.258725 7.062139 7.220613 2.140676 3.132244 0.000000 3.012788 3.498748 5.612851 4.243455 2.149648 4.931959 2.860516 1.111393 3.229841 4.610344 5.195349 6.288570 6.496329 6.961501 2.179916 2.661094 1.758814 0.000000 2.374805 6.053648 5.723963 2.159974 4.080057 3.422670 2.733756 5.109672 4.920316 4.674589 1.093132 3.899685 2.171369 3.419185 5.460585 5.927423 6.092157 5.131584 0.000000 5.746576 4.922375 2.630635 3.420444 4.954740 2.157215 4.638031 6.427495 4.194613 2.704337 3.900545 1.094035 3.418690 2.172714 7.191999 8.350798 6.717343 6.975746 4.993594 0.000000 4.759826 7.318436 6.124141 3.408054 5.880062 3.889702 4.668787 7.176862 6.218994 5.382793 2.159513 3.413204 1.090911 2.159934 7.648327 8.286432 8.014162 7.308199 2.495694 4.321312 0.000000 6.027702 6.883620 4.963785 3.890377 6.207904 3.408827 5.368161 7.688772 5.949447 4.662842 3.414940 2.160655 2.160552 1.090544 8.334609 9.271892 8.261289 8.035128 4.321065 2.498681 2.490542 0.000000 3.579199 4.059358 5.143781 4.573337 2.738827 5.030300 3.361105 2.193527 3.571337 4.497742 5.619729 6.347755 6.826959 7.139112 1.093009 2.123292 2.606230 3.118449 5.688512 6.915506 7.691202 8.180455 0.000000 1.004015 4.856991 5.847169 3.244877 2.525372 4.431045 1.976662 2.523676 3.987580 4.742334 3.724525 5.654124 5.123209 5.938378 2.472501 2.653465 3.643988 2.471236 3.323694 6.575143 5.750302 7.010218 3.097163 0.000000 4.259775 6.148782 7.536791 6.141287 4.504983 6.988489 4.779648 3.496325 5.699960 6.740482 6.842435 8.302057 8.184615 8.832420 2.124038 1.081586 4.064613 3.741778 6.509245 9.036551 8.848972 9.897309 2.499573 3.365552 0.000000 3.762187 5.644124 7.467421 5.776736 3.998676 6.711421 4.320052 2.793838 5.282920 6.519190 6.463924 8.061189 7.859641 8.563667 2.135965 1.080148 3.424508 2.502737 6.078020 8.842851 8.516747 9.651269 3.107583 2.770529 1.798561 0.000000 0.8739816 0.4163996 0.2977013 -9.99038 -9.94340 -9.93220 -9.92873 -9.92838 -9.92670 -9.92576 -9.92551 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178 179 180 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|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 -18.82661 -18.77570 -18.76580 -10.00189 -9.99671 -9.99038 -9.94340 -9.93220 -9.92873 -9.92838 -9.92670 -9.92576 -9.92551 -9.92525 -9.92167 -9.90966 -1.01598 -1.00766 -0.98397 -0.81879 -0.77557 -0.74328 -0.71291 -0.70180 -0.64402 -0.64098 -0.57819 -0.56545 -0.56224 -0.52825 -0.50579 -0.49768 -0.46682 -0.43668 -0.42902 -0.42348 -0.42221 -0.40493 -0.40305 -0.38877 -0.38478 -0.37975 -0.37665 -0.36032 -0.35144 -0.34033 -0.33370 -0.32923 -0.32648 -0.32309 -0.26651 -0.25745 -0.25515 -0.24630 -0.21886 -0.19444 -0.13267 -0.07587 -0.05102 -0.03648 -0.01404 0.02209 0.03222 0.08874 0.09665 0.10661 0.10755 0.11598 0.12024 0.12360 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 1.13226 0.85945 0.94713 0.89082 1.09548 1.09887 1.27648 0.29174 0.30991 0.49798 1.13246 0.85918 0.97812 0.83704 1.22503 1.17843 0.99748 0.34856 0.25984 0.30071 1.13248 0.85916 0.97986 0.84174 1.28500 1.12501 0.98493 0.38057 0.21267 0.30583 1.17429 0.81374 0.75444 0.44436 0.90131 0.94144 0.78892 -0.11061 -0.19728 0.21826 1.17423 0.81394 0.73857 0.40226 0.89886 0.90272 0.84354 -0.07589 -0.14658 0.26715 1.17429 0.81373 0.75192 0.46955 0.92905 0.91284 0.79182 -0.06593 -0.22976 0.21912 1.17443 0.81364 0.77473 0.35883 0.94723 0.80595 0.78844 0.04854 0.04247 0.18226 1.17418 0.81417 0.71746 0.71139 0.86845 0.95159 0.89035 0.10814 0.32591 0.10752 1.17449 0.81371 0.78428 0.40293 0.87942 0.89233 0.75001 0.15679 0.15524 0.13310 1.17453 0.81364 0.78923 0.39753 0.90843 0.87359 0.72549 0.22378 0.08595 0.15335 1.17435 0.81399 0.75324 0.54826 0.92772 0.95437 0.74729 0.03303 0.19003 0.22570 1.17437 0.81396 0.75616 0.55146 0.92538 0.96112 0.73307 0.06429 0.17711 0.21232 1.17440 0.81409 0.75788 0.52481 0.93206 0.94197 0.74113 0.03596 0.06977 0.23167 1.17439 0.81411 0.75679 0.52433 0.95021 0.91929 0.75039 0.15332 -0.04990 0.23564 1.17447 0.81407 0.76123 0.44718 0.82189 0.85676 0.90617 0.10807 0.09544 0.05073 1.17440 0.81424 0.75382 0.58960 0.83255 0.86991 0.94044 0.20409 0.18539 0.25553 0.49678 0.22172 0.50815 0.25252 0.51194 0.20347 0.51175 0.20783 0.51712 0.24148 0.51700 0.24081 0.51526 0.22791 0.46363 0.14852 0.51798 0.25121 0.51952 0.24791 0.1197 -5.6246 0.3392 5.6360 -73.9956 -103.3239 -94.1271 4.9253 -1.9786 2.2834 16.4866 -12.8417 -3.6449 4.9253 -1.9786 2.2834 51.1124 -55.9494 2.8567 9.1582 -30.3192 7.1795 -7.7389 0.1802 1.3356 -9.8306 -2976.2724 -1481.1542 -226.9005 8.2269 -9.0196 -55.8422 67.9597 -34.9651 63.3869 -682.9778 -584.0836 -283.3734 19.6874 -27.7280 -0.8304 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 0 204.13729999999993 AuxInfo=1/0/N:16,15,13,14,8,11,12,4,6,5,7,10,9,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:26OO1O1C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s2s5;s3s6s9;s4;s6;s11;s12s13;s8;s15;s8;s8;s11;s12;s13;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831703 0.000000 5.551759 2.804547 0.000000 2.394212 4.215354 3.691308 0.000000 2.435053 2.400885 3.741823 2.527378 0.000000 3.711394 3.762084 2.415382 1.426851 2.951735 0.000000 1.386139 3.642687 4.169979 1.474071 1.390557 2.506032 0.000000 2.957894 2.866224 4.999988 3.934473 1.525157 4.475898 2.556629 0.000000 3.766154 1.271526 2.443039 2.944110 1.467271 2.610125 2.474800 2.559045 0.000000 4.290442 2.442812 1.261355 2.534224 2.598798 1.492623 2.909105 3.986380 1.556073 0.000000 2.758754 5.630876 4.869455 1.415896 3.804309 2.456096 2.515040 5.069239 4.359450 3.826883 0.000000 4.853694 4.950029 2.872361 2.459871 4.366427 1.414956 3.803503 5.890360 3.912220 2.513896 2.830190 0.000000 4.171119 6.476690 5.102185 2.450549 4.977174 2.827561 3.806474 6.348127 5.236156 4.320141 1.412382 2.444564 0.000000 5.041203 6.196750 4.282206 2.838876 5.207433 2.451318 4.312850 6.697546 5.061118 3.812859 2.454199 1.410828 1.415762 0.000000 2.931261 4.119080 6.126116 4.514915 2.556739 5.312462 3.085651 1.519043 3.753768 5.055208 5.407417 6.689796 6.762545 7.317733 0.000000 3.353449 5.358538 7.377194 5.396188 3.684478 6.375086 3.956927 2.557793 4.987276 6.261597 6.071639 7.725553 7.475609 8.207244 1.361778 0.000000 4.010805 2.326887 4.891777 4.647043 2.122149 4.905821 3.410523 1.107797 2.539340 4.090639 5.901471 6.299946 7.096723 7.270342 2.160281 3.233873 0.000000 3.178520 3.438188 5.526475 4.335862 2.173226 4.942960 2.982019 1.108795 3.170450 4.523716 5.374017 6.325980 6.663669 7.073499 2.160293 2.675596 1.775842 0.000000 2.383220 6.216868 5.822659 2.167537 4.109853 3.441566 2.721222 5.136234 4.962114 4.699216 1.092851 3.922987 2.185368 3.449406 5.234789 5.674545 6.089933 5.360703 0.000000 5.819856 5.069355 2.530860 3.440028 4.989911 2.159120 4.663828 6.492362 4.234032 2.690083 3.924795 1.094940 3.448127 2.192105 7.397062 8.512106 6.744742 6.949349 5.017477 0.000000 4.805499 7.550305 6.176832 3.440492 5.940117 3.922747 4.686301 7.241439 6.300175 5.415324 2.173791 3.436990 1.095186 2.179719 7.536820 8.128741 8.052313 7.511947 2.516161 4.357552 0.000000 6.107536 7.119643 4.948525 3.933734 6.279146 3.443419 5.407712 7.778324 6.039535 4.689694 3.445396 2.177214 2.181594 1.094863 8.405239 9.295590 8.320932 8.148281 4.355035 2.533289 2.511854 0.000000 3.294914 4.229753 6.071221 4.600596 2.864484 5.314780 3.330860 2.227887 3.870864 5.056707 5.477819 6.634904 6.763425 7.267070 1.100819 2.129025 2.603104 3.122583 5.361747 7.308333 7.537355 8.326090 0.000000 1.004213 4.851497 6.045453 3.265813 2.516305 4.472994 1.983898 2.482561 3.971003 4.802432 3.751913 5.709089 5.163413 5.997300 2.112717 2.356183 3.560188 2.688097 3.336300 6.621397 5.790311 7.072756 2.627203 0.000000 3.968235 6.256528 8.215918 6.090320 4.580493 7.130110 4.720122 3.552669 5.876069 7.095788 6.630690 8.437753 8.019698 8.831540 2.147935 1.095377 4.151251 3.767807 6.131410 9.255500 8.592015 9.902923 2.472942 2.990217 0.000000 3.625670 5.667099 7.723886 5.720254 4.018003 6.716158 4.282833 2.827736 5.321788 6.608121 6.363803 8.063839 7.771282 8.527790 2.150997 1.098032 3.530029 2.486762 5.930656 8.857212 8.402384 9.615138 3.117710 2.681207 1.868811 0.000000 0.8415906 0.4155007 0.2826007 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= 175 175 175 175 175 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 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= 6786 NPrTT= 35346 LenC2= 6214 LenP2D= 21170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.56D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -725.787550731046 -725.870166957635 -0.082616226590 -725.948260816354 -0.078093858719 -724.621349147491 1.326911668863 -725.921503339939 -1.300154192448 -726.024998317936 -0.103494977997 -726.042867313247 -0.017868995311 -726.078854889272 -0.035987576025 -726.079286396570 -0.000431507298 -726.079444462838 -0.000158066268 -726.079458662225 -0.000014199386 -726.079460342275 -0.000001680050 -726.079579897675 -0.000119555401 -726.079580092273 -0.000000194598 -726.079579983681 0.000000108593 -726.079580226492 -0.000000242811 -726.079580239337 -0.000000012846 -726.079580241171 -0.000000001833 -726.079580241198 -0.000000000028 -726.079580241254 -0.000000000056 -726.079580241229 0.000000000025 -726.079580241 21 7.235071245708e+02 -3.736284635354e+03 1.265731652928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.70998186e-02 -2.21286955e+00 1.33462296e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.020333900 -0.021260451 -0.001258386 -0.046918515 0.066606757 -0.037337510 0.022356726 0.075651092 0.028727965 -0.012468238 0.004319917 -0.003130782 -0.010116247 0.024154853 -0.004143366 -0.002784379 0.006292939 0.000621499 0.023982591 -0.003215804 0.005867683 -0.009201086 0.006701629 -0.015872977 0.049318349 -0.063294467 0.036081209 -0.020410586 -0.070977478 -0.028433057 -0.002574848 -0.012510088 -0.000076270 0.007808481 0.008568810 0.002185155 0.003354283 -0.011027439 0.000011937 0.011983313 0.006105285 0.000976462 0.012620866 0.012603348 -0.003836454 -0.017358231 -0.020672376 0.009136249 0.007831532 -0.004205523 0.002533789 -0.003432810 -0.002173117 0.002962275 -0.000588208 0.000567237 0.000246404 -0.001031845 0.001148541 0.000077022 0.001848332 -0.002240758 0.000025938 0.003219019 0.000128423 -0.000005339 -0.001087509 0.000399850 0.004942654 0.006831964 0.001662721 0.002604203 -0.002984897 -0.000468305 0.011105433 0.000135840 -0.002865597 -0.014011734 0.075651092 0.020939491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.100903033056 -726.100938908989 -0.000035875933 -726.100934038498 0.000004870491 -726.100939573536 -0.000005535038 -726.100939589129 -0.000000015593 -726.100939715885 -0.000000126756 -726.100939721988 -0.000000006103 -726.100939722589 -0.000000000600 -726.100939722620 -0.000000000032 -726.100939722630 -0.000000000010 -726.100939723 10 7.226076608203e+02 -3.711493487280e+03 1.253916575331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 -18.821074 -18.773653 -18.760495 -10.007841 -10.001995 -9.992405 -9.950863 -9.941074 -9.940539 -9.936147 -9.934861 -9.933200 -9.932127 -9.932100 -9.925356 -9.925013 -1.004380 -0.972392 -0.943640 -0.815234 -0.770268 -0.744051 -0.712720 -0.701745 -0.644510 -0.642398 -0.578939 -0.565066 -0.559754 -0.531362 -0.501236 -0.494705 -0.468599 -0.436613 -0.426887 -0.425763 -0.418944 -0.404594 -0.397927 -0.387364 -0.377473 -0.373334 -0.369302 -0.353835 -0.349089 -0.343021 -0.334986 -0.330308 -0.324193 -0.318615 -0.266723 -0.261173 -0.252825 -0.233682 -0.218844 -0.201391 -0.147650 -0.084508 -0.061746 -0.050386 -0.016752 0.030854 0.041710 0.086992 0.092799 0.103777 0.107516 0.110899 0.115225 0.120368 0.136908 0.138573 0.148946 0.154528 0.160555 0.166736 0.185374 0.186881 0.206437 0.207916 0.223664 0.236331 0.242805 0.252302 0.254817 0.262604 0.268103 0.274287 0.286316 0.288896 0.294208 0.307741 0.309055 0.317587 0.329163 0.330887 0.342769 0.344089 0.349488 0.352813 0.364986 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2.706955 2.853374 2.918000 2.972009 2.939642 2.842950 2.715666 2.643194 2.919990 2.857797 2.941533 2.730113 2.636031 2.911315 2.953844 2.896211 2.982382 2.811874 2.755579 2.777574 2.802844 2.913167 5.128512 5.157522 5.206631 57.415989 57.396517 57.408223 57.409837 57.404338 57.413335 57.399213 57.400492 57.393866 57.397748 57.390172 57.393342 57.381225 105.845949 105.843377 105.841362 7.226076608203D+02 PT2064.199S 2018-02-19T11:57:45.000+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 O O O C C C C C C C C C C C C C H H H H H H H H H H -0.400115 -0.116842 -0.107236 0.271119 0.181199 0.233353 0.063478 -0.669155 -0.142299 -0.145530 -0.367976 -0.369233 -0.223736 -0.228561 -0.036009 -0.619961 0.281497 0.239331 0.284590 0.280422 0.241403 0.242193 0.256832 0.387854 0.230806 0.232577 0.00000 -9.99241 -9.95086 -9.94107 -9.94054 -9.93615 -9.93486 -9.93320 -9.93213 -9.93210 -9.92536 -9.92501 -1.00438 -0.97239 -0.94364 -0.81523 -0.77027 -0.74405 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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|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 -18.82107 -18.77365 -18.76049 -10.00784 -10.00200 -9.99241 -9.95086 -9.94107 -9.94054 -9.93615 -9.93486 -9.93320 -9.93213 -9.93210 -9.92536 -9.92501 -1.00438 -0.97239 -0.94364 -0.81523 -0.77027 -0.74405 -0.71272 -0.70174 -0.64451 -0.64240 -0.57894 -0.56507 -0.55975 -0.53136 -0.50124 -0.49470 -0.46860 -0.43661 -0.42689 -0.42576 -0.41894 -0.40459 -0.39793 -0.38736 -0.37747 -0.37333 -0.36930 -0.35383 -0.34909 -0.34302 -0.33499 -0.33031 -0.32419 -0.31862 -0.26672 -0.26117 -0.25283 -0.23368 -0.21884 -0.20139 -0.14765 -0.08451 -0.06175 -0.05039 -0.01675 0.03085 0.04171 0.08699 0.09280 0.10378 0.10752 0.11090 0.11523 0.12037 0.13691 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 1.13228 0.85944 0.94618 0.89998 1.10177 1.09348 1.26622 0.27563 0.32744 0.49883 1.13257 0.85909 0.98135 0.86570 1.24508 1.15572 0.95034 0.35854 0.27314 0.34042 1.13258 0.85907 0.98367 0.86507 1.30861 1.11182 0.92906 0.38499 0.23338 0.33024 1.17432 0.81376 0.75307 0.46682 0.89876 0.93316 0.78555 -0.16460 -0.19948 0.21583 1.17429 0.81395 0.73962 0.42759 0.88791 0.89580 0.83077 -0.06915 -0.16970 0.27506 1.17433 0.81376 0.75036 0.49189 0.92341 0.90249 0.79033 -0.07786 -0.29359 0.22456 1.17448 0.81364 0.77225 0.41272 0.93686 0.80146 0.77415 0.00629 0.06841 0.18844 1.17420 0.81417 0.71873 0.70467 0.85921 0.94788 0.89510 0.10696 0.25581 0.13466 1.17456 0.81370 0.78043 0.43710 0.89446 0.88523 0.70716 0.18040 0.11976 0.17942 1.17461 0.81364 0.78758 0.42064 0.91764 0.87320 0.67939 0.29623 0.06044 0.17897 1.17437 0.81400 0.75420 0.55877 0.92407 0.94725 0.74257 0.04449 0.18711 0.22513 1.17440 0.81396 0.75693 0.56900 0.91858 0.96021 0.72606 0.07136 0.17424 0.20751 1.17443 0.81411 0.75832 0.53779 0.92538 0.93480 0.73610 0.02737 0.07752 0.23473 1.17442 0.81413 0.75635 0.53937 0.94759 0.90920 0.74642 0.15115 -0.04213 0.23407 1.17451 0.81406 0.75804 0.49141 0.80133 0.84343 0.92042 0.13750 0.06322 0.08606 1.17445 0.81422 0.75381 0.61048 0.80090 0.86896 0.94012 0.20342 0.17579 0.24091 0.49911 0.21682 0.50748 0.25158 0.51137 0.19957 0.50950 0.19934 0.51484 0.24537 0.51455 0.24310 0.51226 0.22945 0.46035 0.16544 0.51103 0.25815 0.51088 0.25209 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 O O C C C C C C C C C C C C C H H H H H H H H H H -0.401252 -0.161952 -0.138487 0.322821 0.193857 0.300320 0.051300 -0.611383 -0.172222 -0.202327 -0.371964 -0.372267 -0.220549 -0.230556 -0.089990 -0.583057 0.284070 0.240936 0.289055 0.291164 0.239788 0.242348 0.258286 0.374207 0.230823 0.237031 0.00000 4.55260828e-03 -2.48387901e+00 4.29569230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0116 -6.3134 1.0919 6.4071 -73.0197 -108.0435 -92.0037 4.4454 -0.0489 2.1053 18.0026 -17.0212 -0.9814 4.4454 -0.0489 2.1053 45.8189 -76.8408 4.1416 8.8077 -41.9178 9.4933 -11.2082 1.4385 16.2324 -3.4619 -3005.6267 -1677.0523 -170.5135 -17.4076 13.8459 -96.2164 134.6488 -15.0854 108.3730 -732.1228 -579.4040 -277.8046 23.1615 -3.7676 -12.5478 0 -726.1009397 8.522E-9 2.959E-5 13.3845122,-12.6548787,-0.7296335,3.3050725,-0.036327,1.5652143 C01 [X(C13H10O3)] 0.0045526 -2.483879 0.4295692 @ 0.000053280 -0.000052634 0.000036137 0.000048779 -0.000028605 -0.000002198 0.000001276 0.000048341 -0.000002353 -0.000039917 0.000003725 0.000000819 0.000019965 -0.000063370 0.000013614 -0.000039740 0.000015789 -0.000010149 -0.000005017 0.000077041 -0.000017052 -0.000025520 -0.000028636 0.000070360 -0.000075044 0.000029754 -0.000036959 0.000039804 -0.000045817 0.000033663 0.000034773 -0.000006472 -0.000014685 0.000024434 -0.000013331 0.000011893 -0.000015797 0.000010874 0.000022536 -0.000007591 0.000005167 -0.000014359 0.000065583 0.000023314 -0.000041342 -0.000051895 -0.000041406 -0.000015748 -0.000011122 -0.000007599 0.000003934 0.000007600 0.000021950 -0.000009256 0.000001044 -0.000001503 0.000002525 -0.000011204 0.000000054 0.000004831 -0.000001709 0.000003023 -0.000004079 -0.000003360 -0.000001185 -0.000000581 -0.000010471 -0.000012859 0.000003489 -0.000037193 0.000040396 -0.000041788 0.000012128 0.000016333 -0.000008257 0.000026915 0.000007658 0.000015004 204.13729999999993 AuxInfo=1/0/N:16,15,13,14,8,11,12,4,6,5,7,10,9,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:26OO1O1C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s2s5;s3s6s9;s4;s6;s11;s12s13;s8;s15;s8;s8;s11;s12;s13;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000260637 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:16,15,13,14,8,11,12,4,6,5,7,10,9,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:26OO1O1C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s2s5;s3s6s9;s4;s6;s11;s12s13;s8;s15;s8;s8;s11;s12;s13;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3209.inp" -scrdir="/scratch/" chk=000260637-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 000260637 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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| 0.000178 0.000041 0.014445 0.003370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.819723e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1008.8683428768 180 424 180 56 56 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 0 204.13729999999993 AuxInfo=1/0/N:16,15,13,14,8,11,12,4,6,5,7,10,9,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:26OO1O1C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s2s5;s3s6s9;s4;s6;s11;s12s13;s8;s15;s8;s8;s11;s12;s13;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831702 0.000000 5.551759 2.804547 0.000000 2.394212 4.215354 3.691308 0.000000 2.435053 2.400884 3.741823 2.527378 0.000000 3.711394 3.762083 2.415383 1.426851 2.951736 0.000000 1.386139 3.642687 4.169979 1.474071 1.390558 2.506032 0.000000 2.957895 2.866224 4.999988 3.934473 1.525157 4.475898 2.556630 0.000000 3.766155 1.271526 2.443039 2.944110 1.467271 2.610125 2.474801 2.559046 0.000000 4.290441 2.442812 1.261355 2.534223 2.598797 1.492623 2.909104 3.986380 1.556073 0.000000 2.758754 5.630875 4.869455 1.415896 3.804309 2.456095 2.515039 5.069239 4.359450 3.826882 0.000000 4.853695 4.950029 2.872362 2.459871 4.366427 1.414957 3.803503 5.890361 3.912220 2.513896 2.830190 0.000000 4.171118 6.476690 5.102186 2.450550 4.977174 2.827561 3.806474 6.348127 5.236155 4.320141 1.412382 2.444564 0.000000 5.041202 6.196749 4.282206 2.838875 5.207433 2.451318 4.312850 6.697546 5.061118 3.812859 2.454198 1.410828 1.415761 0.000000 2.931262 4.119080 6.126116 4.514915 2.556739 5.312462 3.085652 1.519043 3.753768 5.055208 5.407417 6.689797 6.762545 7.317732 0.000000 3.353448 5.358537 7.377194 5.396187 3.684477 6.375085 3.956926 2.557793 4.987276 6.261596 6.071638 7.725553 7.475609 8.207243 1.361777 0.000000 4.010805 2.326887 4.891776 4.647043 2.122149 4.905821 3.410523 1.107797 2.539341 4.090638 5.901471 6.299947 7.096724 7.270341 2.160281 3.233873 0.000000 3.178520 3.438188 5.526475 4.335861 2.173226 4.942960 2.982018 1.108795 3.170450 4.523715 5.374017 6.325980 6.663668 7.073498 2.160293 2.675595 1.775842 0.000000 2.383220 6.216868 5.822659 2.167537 4.109853 3.441566 2.721222 5.136234 4.962113 4.699216 1.092851 3.922987 2.185367 3.449405 5.234790 5.674545 6.089933 5.360702 0.000000 5.819857 5.069355 2.530860 3.440028 4.989911 2.159121 4.663828 6.492362 4.234032 2.690084 3.924795 1.094940 3.448128 2.192105 7.397063 8.512106 6.744742 6.949348 5.017477 0.000000 4.805499 7.550305 6.176833 3.440493 5.940117 3.922747 4.686301 7.241439 6.300175 5.415324 2.173792 3.436990 1.095186 2.179718 7.536820 8.128741 8.052313 7.511946 2.516161 4.357552 0.000000 6.107536 7.119642 4.948526 3.933734 6.279146 3.443419 5.407712 7.778324 6.039534 4.689694 3.445396 2.177213 2.181594 1.094863 8.405239 9.295590 8.320932 8.148281 4.355035 2.533289 2.511854 0.000000 3.294913 4.229753 6.071221 4.600595 2.864484 5.314780 3.330860 2.227886 3.870864 5.056706 5.477818 6.634904 6.763425 7.267069 1.100819 2.129024 2.603104 3.122582 5.361747 7.308333 7.537354 8.326089 0.000000 1.004213 4.851496 6.045453 3.265812 2.516305 4.472994 1.983897 2.482561 3.971003 4.802431 3.751912 5.709089 5.163413 5.997299 2.112717 2.356183 3.560188 2.688096 3.336300 6.621397 5.790311 7.072755 2.627203 0.000000 3.968235 6.256528 8.215918 6.090320 4.580493 7.130111 4.720123 3.552669 5.876069 7.095788 6.630691 8.437753 8.019699 8.831540 2.147935 1.095377 4.151252 3.767807 6.131411 9.255501 8.592016 9.902923 2.472942 2.990218 0.000000 3.625670 5.667099 7.723886 5.720254 4.018004 6.716158 4.282833 2.827736 5.321788 6.608121 6.363802 8.063840 7.771282 8.527789 2.150997 1.098033 3.530030 2.486761 5.930656 8.857212 8.402384 9.615138 3.117711 2.681207 1.868812 0.000000 C13H10O3 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 0 204.13729999999993 AuxInfo=1/0/N:16,15,13,14,8,11,12,4,6,5,7,10,9,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:26OO1O1C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s2s5;s3s6s9;s4;s6;s11;s12s13;s8;s15;s8;s8;s11;s12;s13;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8415906 0.4155008 0.2826008 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= 6786 NPrTT= 35346 LenC2= 6214 LenP2D= 21170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.56D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -725.813568948977 -725.807431589609 0.006137359368 -725.612785859406 0.194645730203 -725.775539136811 -0.162753277405 -726.069184098867 -0.293644962056 -726.083594561236 -0.014410462369 -726.098021165200 -0.014426603964 -726.100345452206 -0.002324287006 -726.100905962442 -0.000560510235 -726.100973425841 -0.000067463399 -726.100982821187 -0.000009395346 -726.100984196416 -0.000001375228 -726.100952700342 0.000031496074 -726.100952116880 0.000000583462 -726.100952904502 -0.000000787622 -726.100952989725 -0.000000085224 -726.100953053642 -0.000000063917 -726.100953055663 -0.000000002021 -726.100953055807 -0.000000000143 -726.100953055839 -0.000000000032 -726.100953055842 -0.000000000003 -726.100953056 21 7.226075449157e+02 -3.711493328971e+03 1.253916488123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662819. 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= 16290 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= 8.57D-15 1.23D-09 XBig12= 8.13D+02 1.55D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 2.83D+02 3.06D+00. 78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 7.61D-01 7.72D-02. 78 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 4.63D-04 1.68D-03. 64 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 1.31D-07 3.66D-05. 14 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 1.59D-11 3.58D-07. 2 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 4.10D-15 8.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 392 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.833 -7.664 185.044 5.733 2.681 70.239 394.206 -48.385 531.395 18.334 14.802 111.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1303S 2018-02-19T12:03:23.000+01:00 -18.82108 -18.77365 -18.76049 -10.00785 -10.00199 -9.99241 -9.95087 -9.94108 -9.94055 -9.93615 -9.93487 -9.93320 -9.93213 -9.93210 -9.92536 -9.92502 -1.00439 -0.97239 -0.94364 -0.81523 -0.77027 -0.74406 -0.71272 -0.70175 -0.64451 -0.64240 -0.57894 -0.56507 -0.55975 -0.53137 -0.50124 -0.49470 -0.46860 -0.43662 -0.42689 -0.42576 -0.41895 -0.40460 -0.39793 -0.38737 -0.37747 -0.37333 -0.36930 -0.35384 -0.34909 -0.34302 -0.33499 -0.33031 -0.32419 -0.31861 -0.26673 -0.26118 -0.25282 -0.23367 -0.21884 -0.20138 -0.14765 -0.08451 -0.06175 -0.05039 -0.01675 0.03085 0.04170 0.08699 0.09280 0.10377 0.10751 0.11089 0.11522 0.12037 0.13691 0.13857 0.14895 0.15453 0.16057 0.16674 0.18537 0.18688 0.20642 0.20791 0.22365 0.23632 0.24280 0.25230 0.25483 0.26260 0.26808 0.27426 0.28630 0.28890 0.29422 0.30774 0.30904 0.31759 0.32916 0.33089 0.34275 0.34408 0.34946 0.35280 0.36497 0.36594 0.37969 0.38584 0.39761 0.40561 0.41225 0.42478 0.43286 0.44270 0.45702 0.47466 0.49011 0.49714 0.50288 0.50986 0.51633 0.53456 0.53793 0.57054 0.58001 0.58561 0.58787 0.60470 0.62327 0.67011 0.67631 0.70547 0.71242 0.72927 0.74384 0.77372 0.78890 0.82488 0.83562 0.84980 0.85626 0.87499 0.89590 0.91409 0.94382 0.95358 0.98321 0.99226 1.02494 1.03693 1.06516 1.08766 1.09872 1.10674 1.13217 1.14124 1.14631 1.18236 1.18321 1.21058 1.23930 1.28425 1.30665 1.37099 1.46775 1.64910 1.67549 1.75580 22.23925 22.43280 22.45289 22.55154 22.55648 22.56341 22.62295 22.62728 22.65680 22.67737 22.68503 22.73620 22.77041 41.49969 41.53212 41.55669 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 O O C C C C C C C C C C C C C H H H H H H H H H H -0.401252 -0.161967 -0.138498 0.322665 0.193794 0.300378 0.051278 -0.611427 -0.172112 -0.202276 -0.371992 -0.372219 -0.220537 -0.230551 -0.090006 -0.583094 0.284062 0.240973 0.289083 0.291158 0.239787 0.242360 0.258298 0.374205 0.230839 0.237051 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 O O C C C C C C C C C C C C C -0.027047 -0.161967 -0.138498 0.322665 0.193794 0.300378 0.051278 -0.086393 -0.172112 -0.202276 -0.082909 -0.081061 0.019250 0.011809 0.168292 -0.115204 0.00000 -2.82668136e-01 -2.50475552e+00 3.02693266e-02 2.16832882e+02 -7.66443646e+00 1.85044069e+02 5.73252348e+00 2.68113551e+00 7.02387452e+01 -4.2088 -0.0011 -0.0008 -0.0003 4.6249 8.0342 49.8019 62.1523 93.2382 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 49.7883 62.1411 93.2296 102.0288 129.5096 179.8141 195.9393 242.6562 276.9511 310.8554 356.7352 359.7497 380.8710 401.2445 414.2079 443.5959 456.6757 488.2489 555.3059 587.4634 641.1637 660.6267 672.3720 683.7649 720.2277 735.1978 791.0535 823.3770 864.4954 898.3686 928.6469 932.7357 947.7247 961.2279 991.2830 1005.1146 1010.9832 1024.1731 1040.9998 1078.6800 1111.0046 1152.2304 1175.4363 1209.8402 1222.4697 1231.4000 1271.4930 1283.0930 1290.4027 1319.4722 1395.1302 1398.7774 1425.6597 1438.0065 1455.9673 1484.8398 1531.1489 1570.9385 1580.3589 1604.0643 1616.5740 1635.2555 2970.3961 3025.9108 3084.8721 3096.5820 3138.9555 3152.7842 3167.2491 3182.4124 3198.6364 3295.3941 7.4014 5.2801 2.9965 3.5406 4.4889 6.0933 3.3429 3.7031 6.1639 4.6371 4.8847 8.1911 3.4707 8.8128 4.1909 4.0459 4.2960 4.4359 4.4718 2.6357 4.1568 3.9785 1.6926 2.7737 2.5316 3.4597 1.4786 3.9595 3.0852 1.9069 2.0965 3.0828 2.6913 1.3688 1.3983 3.0738 1.3675 1.2325 2.0455 2.7731 1.7213 2.7470 1.0809 1.7900 1.6554 1.9842 1.5796 1.5911 1.4151 2.5209 9.5655 2.3914 1.1983 2.3727 1.1173 2.8668 12.5309 8.7908 7.4412 7.6023 7.9789 4.4380 1.0596 1.0993 1.0611 1.0923 1.0864 1.0912 1.0973 1.0966 1.1142 1.0668 0.0108 0.0120 0.0153 0.0217 0.0444 0.1161 0.0756 0.1285 0.2786 0.2640 0.3663 0.6246 0.2966 0.8360 0.4236 0.4691 0.5279 0.6230 0.8125 0.5359 1.0068 1.0230 0.4508 0.7641 0.7737 1.1018 0.5452 1.5816 1.3585 0.9068 1.0652 1.5802 1.4242 0.7452 0.8095 1.8296 0.8235 0.7617 1.3060 1.9011 1.2518 2.1488 0.8799 1.5437 1.4576 1.7727 1.5046 1.5433 1.3883 2.5859 10.9695 2.7568 1.4349 2.8908 1.3955 3.7240 17.3087 12.7820 10.9498 11.5249 12.2853 6.9921 5.5081 5.9304 5.9497 6.1708 6.3070 6.3906 6.4854 6.5438 6.7164 6.8260 0.1259 1.1385 2.7612 2.2458 0.3105 2.0021 2.6636 1.4479 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