Gaussian 09 GINC-KIMIK2027 CBGUSER 000195586 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.09389999999996 0 1 AuxInfo=1/0/N:13,12,11,9,10,5,7,6,8,4,2,3,1/CRV:1.3,3.3/rA:29OOOOCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s1s6;s1s3s5;s5;s4s7;s9;s3;s11;s5;s6;s7;s8;s9;s9;s10;s10;s2;s11;s12;s12;s12;s4;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32369.inp" -scrdir="/scratch/" chk=000195586.chk nprocshared=4 mem=7GB #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 000195586 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 7 8 6 22 8 12 10 27 6 8 9 14 7 15 10 16 17 11 18 19 20 21 13 23 24 25 26 28 29 1.4538 1.435 1.4231 0.9905 1.4325 1.443 1.4292 0.9798 1.5508 1.5413 1.5308 1.1197 1.5535 1.1087 1.5341 1.1127 1.1013 1.5018 1.1129 1.1103 1.1109 1.1024 1.331 1.0924 1.0933 1.0959 1.0957 1.0811 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 6 8 10 6 6 6 8 8 9 2 2 2 5 5 7 1 1 1 6 6 10 1 1 1 3 3 5 5 5 5 11 11 18 4 4 4 7 7 20 9 9 13 3 3 3 24 24 25 11 11 28 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 8 22 12 27 8 9 14 9 14 14 5 7 15 7 15 15 6 10 16 10 16 16 3 5 17 5 17 17 11 18 19 18 19 19 7 20 21 20 21 21 13 23 23 24 25 26 25 26 26 28 29 29 110.5127 110.5021 114.7382 110.7829 103.327 112.6678 109.104 111.7546 109.7555 110.0213 110.922 109.8534 102.7184 105.6751 113.9059 113.8366 106.9248 105.3387 106.6469 114.627 111.6357 111.0587 108.3327 107.6146 105.4463 103.8113 111.9989 119.2429 111.8225 109.5742 110.0616 108.4829 111.1486 105.5368 110.3045 103.3049 109.9277 110.5055 113.2315 109.1032 123.4944 114.8057 121.6943 109.8356 110.0354 102.8934 111.4123 111.1613 111.1827 123.0893 124.1423 112.7682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 8 8 8 7 7 7 22 22 22 12 12 12 8 8 8 27 27 27 8 8 8 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 8 8 8 14 14 14 2 2 2 5 5 5 15 15 15 1 1 1 6 6 6 16 16 16 5 5 18 18 19 19 9 9 23 23 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 7 7 7 8 8 8 6 6 6 8 8 8 12 12 12 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 6 10 16 3 5 17 5 7 15 1 5 17 24 25 26 7 20 21 2 7 15 2 7 15 2 7 15 1 3 17 1 3 17 1 3 17 11 18 19 11 18 19 11 18 19 1 10 16 1 10 16 1 10 16 4 20 21 4 20 21 4 20 21 13 23 13 23 13 23 28 29 28 29 9.9212 132.2739 -109.6327 89.4509 -22.2071 -150.4854 -51.835 64.6249 -173.9106 61.0055 175.1941 -54.8738 68.3748 -54.6259 -173.1837 60.8759 178.995 -64.6808 100.7801 -18.2267 -143.9249 -138.4422 102.551 -23.1472 -15.9414 -134.9482 99.3535 24.7399 -89.9612 144.6082 -96.6562 148.6426 23.212 141.0004 26.2992 -99.1313 177.4113 57.0917 -58.5348 -66.7638 172.9166 57.2901 55.4273 -64.8923 179.4812 -113.6389 130.0236 2.6461 6.0739 -110.2636 122.3589 131.8147 15.4772 -111.9003 151.1266 37.5261 -85.2106 -91.6273 154.7722 32.0355 36.0438 -77.5567 159.7067 134.2813 -46.57 -104.7637 74.3851 10.8391 -170.0122 178.8007 -1.0106 -0.2912 179.8976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5770 LenP2D= 19617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.21D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00300 0.00349 0.00554 0.00962 0.01108 0.01271 0.01305 0.01515 0.01673 0.02955 0.02996 0.03008 0.03787 0.04053 0.04136 0.04217 0.04747 0.04895 0.05099 0.05443 0.05602 0.05924 0.06125 0.06508 0.07677 0.08405 0.09025 0.09340 0.10145 0.10351 0.10575 0.11653 0.12581 0.12875 0.13889 0.15280 0.15936 0.15991 0.15999 0.16011 0.16038 0.16171 0.16526 0.16827 0.18226 0.18735 0.20136 0.21898 0.21973 0.22245 0.25378 0.25531 0.27523 0.28653 0.28676 0.29540 0.31644 0.32226 0.32287 0.32362 0.32494 0.32627 0.32759 0.33435 0.33557 0.34118 0.34195 0.34349 0.34507 0.35733 0.35887 0.35946 0.37619 0.39207 0.40868 0.42239 0.44287 0.49712 0.51338 0.59186 RFO step: Lambda=-8.85092161D-08. 1 2 0.00073226 0.00000037 0.00000046 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.83985 2.76362 2.76635 1.88844 2.77723 2.78385 2.77573 1.87282 2.94834 2.90477 2.93478 2.08625 2.95178 2.08708 2.90732 2.08973 2.08848 2.86421 2.09733 2.08967 2.08085 2.09755 2.56377 2.08220 2.09403 2.08802 2.07965 2.07078 2.07377 1.87516 1.85041 1.97660 1.91349 1.75292 2.00011 1.90809 1.95050 1.93031 1.91646 1.94404 1.95269 1.83137 1.81879 1.96045 1.96012 1.84406 1.88043 1.90285 2.02587 1.90591 1.90115 1.94761 1.83750 1.85881 1.85374 1.93033 2.03522 1.95841 1.88495 1.92548 1.90585 1.91434 1.87251 1.94491 1.83099 1.94374 1.90701 1.93779 1.89553 2.18563 2.01835 2.07920 1.92537 1.93348 1.85079 1.91166 1.91496 1.92692 2.12260 2.12226 2.03831 0.18548 2.36147 -1.86099 1.42354 -0.58001 -2.75149 -0.82633 1.20156 -2.95176 1.10646 3.09996 -0.95940 1.07590 -1.04381 -3.13490 1.03281 3.09436 -1.14149 1.51715 -0.59118 -2.71733 -2.67303 1.50182 -0.62433 -0.51335 -2.62168 1.53535 0.72447 -1.34320 2.78027 -1.40398 2.81154 0.65182 2.73832 0.67065 -1.48907 3.01785 0.91640 -1.12510 -1.28612 2.89562 0.85412 0.86265 -1.23880 3.00288 -1.83382 2.36711 0.21058 0.26872 -1.81354 2.31312 2.39510 0.31284 -1.84369 2.81730 0.80203 -1.28825 -1.40353 2.86439 0.77411 0.75547 -1.25980 2.93311 2.12288 -1.01440 -2.07101 1.07490 -0.02365 3.12226 3.13664 0.00304 -0.00941 3.14018 -0.00009 0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00002 0.00001 0.00000 -0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00004 0.00001 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-0.00015 -0.00004 0.00003 -0.00001 0.00009 -0.00006 -0.00010 0.00000 0.00007 -0.00003 0.00009 0.00006 -0.00003 0.00009 0.00006 -0.00003 0.00008 0.00035 0.00042 0.00037 0.00036 0.00043 0.00038 0.00039 0.00046 0.00041 0.00016 0.00012 0.00021 0.00022 0.00018 0.00027 0.00024 0.00019 0.00029 -0.00031 -0.00018 -0.00022 -0.00025 -0.00012 -0.00016 -0.00024 -0.00011 -0.00015 -0.00116 -0.00101 -0.00136 -0.00121 -0.00128 -0.00113 0.00017 0.00018 0.00002 0.00003 -0.00019 0.00003 -0.00006 -0.00002 -0.00005 -0.00008 -0.00002 0.00000 0.00003 -0.00015 -0.00008 -0.00003 -0.00002 -0.00001 0.00012 0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00002 -0.00005 0.00003 0.00002 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00006 -0.00011 -0.00013 -0.00002 0.00002 -0.00009 -0.00001 0.00024 -0.00004 -0.00011 -0.00010 -0.00003 -0.00003 0.00000 0.00011 0.00007 -0.00004 0.00030 0.00020 -0.00004 0.00001 -0.00038 -0.00020 -0.00010 0.00023 -0.00022 0.00014 0.00011 0.00012 -0.00015 0.00010 -0.00005 -0.00008 0.00006 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-0.00147 -0.00188 -0.00181 -0.00180 -0.00173 0.00004 0.00014 -0.00003 0.00007 2.83959 2.76360 2.76631 1.88845 2.77722 2.78371 2.77568 1.87284 2.94839 2.90463 2.93462 2.08628 2.95175 2.08709 2.90752 2.08976 2.08851 2.86417 2.09733 2.08962 2.08087 2.09752 2.56381 2.08222 2.09406 2.08804 2.07966 2.07075 2.07376 1.87518 1.85033 1.97642 1.91346 1.75288 1.99998 1.90811 1.95089 1.93025 1.91629 1.94400 1.95269 1.83132 1.81873 1.96065 1.96008 1.84407 1.88074 1.90304 2.02581 1.90600 1.90065 1.94745 1.83744 1.85906 1.85359 1.93037 2.03527 1.95854 1.88461 1.92569 1.90584 1.91420 1.87265 1.94479 1.83115 1.94365 1.90692 1.93788 1.89557 2.18560 2.01850 2.07907 1.92539 1.93352 1.85084 1.91159 1.91492 1.92691 2.12246 2.12212 2.03857 0.18555 2.36165 -1.86112 1.42310 -0.58016 -2.75181 -0.82673 1.20106 -2.95233 1.10656 3.09983 -0.95954 1.07610 -1.04357 -3.13469 1.03331 3.09479 -1.14096 1.51700 -0.59128 -2.71746 -2.67279 1.50212 -0.62406 -0.51342 -2.62169 1.53531 0.72459 -1.34279 2.78070 -1.40387 2.81193 0.65224 2.73842 0.67104 -1.48865 3.01862 0.91732 -1.12426 -1.28522 2.89667 0.85509 0.86362 -1.23768 3.00392 -1.83372 2.36684 0.21094 0.26873 -1.81389 2.31340 2.39528 0.31266 -1.84323 2.81753 0.80218 -1.28815 -1.40309 2.86474 0.77441 0.75558 -1.25977 2.93308 2.12134 -1.01587 -2.07290 1.07308 -0.02545 3.12053 3.13668 0.00317 -0.00944 3.14024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000015 0.003332 0.000732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.642900e-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 R28 R29 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 7 8 6 22 8 12 10 27 6 8 9 14 7 15 10 16 17 11 18 19 20 21 13 23 24 25 26 28 29 1.5028 1.4624 1.4639 0.9993 1.4696 1.4732 1.4689 0.9911 1.5602 1.5371 1.553 1.104 1.562 1.1044 1.5385 1.1058 1.1052 1.5157 1.1099 1.1058 1.1011 1.11 1.3567 1.1019 1.1081 1.1049 1.1005 1.0958 1.0974 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 6 8 10 6 6 6 8 8 9 2 2 2 5 5 7 1 1 1 6 6 10 1 1 1 3 3 5 5 5 5 11 11 18 4 4 4 7 7 20 9 9 13 3 3 3 24 24 25 11 11 28 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 8 22 12 27 8 9 14 9 14 14 5 7 15 7 15 15 6 10 16 10 16 16 3 5 17 5 17 17 11 18 19 18 19 19 7 20 21 20 21 21 13 23 23 24 25 26 25 26 26 28 29 29 107.4386 106.0208 113.2508 109.6347 100.435 114.5976 109.3257 111.7552 110.5986 109.8051 111.3852 111.8807 104.93 104.2091 112.3257 112.3063 105.6569 107.7408 109.0253 116.0737 109.2008 108.9277 111.5901 105.2809 106.5019 106.2113 110.5996 116.6095 112.2084 107.9996 110.3217 109.1974 109.6835 107.2868 111.435 104.9079 111.368 109.2634 111.0274 108.6058 125.2272 115.6428 119.1296 110.3158 110.7802 106.0423 109.5298 109.7189 110.4046 121.6158 121.5963 116.7864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 7 7 7 22 22 22 12 12 12 8 8 8 27 27 27 8 8 8 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 8 8 8 14 14 14 2 2 2 5 5 5 15 15 15 1 1 1 6 6 6 16 16 16 5 5 18 18 19 19 9 9 23 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 7 7 7 8 8 8 6 6 6 8 8 8 12 12 12 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 6 10 16 3 5 17 5 7 15 1 5 17 24 25 26 7 20 21 2 7 15 2 7 15 2 7 15 1 3 17 1 3 17 1 3 17 11 18 19 11 18 19 11 18 19 1 10 16 1 10 16 1 10 16 4 20 21 4 20 21 4 20 21 13 23 13 23 13 23 28 29 28 10.627 135.3021 -106.6268 81.5627 -33.2319 -157.6487 -47.3454 68.8442 -169.1234 63.3952 177.6143 -54.9697 61.6445 -59.8061 -179.6164 59.1758 177.2939 -65.4027 86.9261 -33.8723 -155.6918 -153.1535 86.0482 -35.7714 -29.413 -150.2114 87.9691 41.5089 -76.9598 159.2975 -80.4422 161.0892 37.3465 156.8942 38.4255 -85.3172 172.9103 52.5059 -64.4633 -73.689 165.9066 48.9373 49.4262 -70.9782 172.0525 -105.07 135.6254 12.0655 15.3965 -103.9082 132.532 137.2289 17.9242 -105.6356 161.4192 45.9529 -73.8114 -80.4165 164.1172 44.353 43.2852 -72.181 168.0547 121.632 -58.1209 -118.6602 61.587 -1.3548 178.8924 179.716 0.1739 -0.5391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,12,11,9,10,5,7,6,8,4,2,3,1/CRV:1.3,3.3/rA:29OOOOCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s1s6;s1s3s5;s5;s4s7;s9;s3;s11;s5;s6;s7;s8;s9;s9;s10;s10;s2;s11;s12;s12;s12;s4;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.357169 0.000000 2.324722 3.248163 0.000000 3.589418 3.980941 5.485332 0.000000 2.402767 2.450801 2.341342 4.599743 0.000000 2.416983 1.423085 3.038184 3.326707 1.550826 0.000000 1.453788 2.437240 3.066501 2.432650 2.473917 1.553498 0.000000 1.434960 3.254358 1.432516 4.727495 1.541298 2.425411 2.373737 0.000000 3.287710 3.686343 3.652398 5.091792 1.530783 2.564793 3.421526 2.543193 0.000000 2.376314 3.646724 4.468138 1.429214 3.526757 2.598660 1.534099 3.500161 3.932841 0.000000 4.157207 4.855722 4.002653 6.501917 2.511551 3.898236 4.664140 3.081471 1.501803 5.251125 0.000000 2.833904 4.426658 1.442972 6.099747 3.694286 4.251380 3.835430 2.421633 4.892625 5.115819 5.104495 0.000000 4.798956 6.054915 4.921870 7.150468 3.650224 4.962609 5.482773 3.887186 2.496627 5.825785 1.330993 5.805134 0.000000 3.280631 2.462645 2.352175 5.475340 1.119704 2.189848 3.324798 2.189977 2.184192 4.530319 2.738378 3.788308 4.022741 0.000000 3.274608 1.987221 4.111670 3.189980 2.242258 1.108677 2.243794 3.358840 2.664212 2.687237 4.129688 5.344793 5.138576 2.845341 0.000000 2.068457 2.466498 3.243394 2.555079 3.260394 2.219513 1.112734 3.013807 4.420004 2.195085 5.610962 3.778491 6.486517 3.885162 2.949172 0.000000 2.028261 4.328523 2.108785 5.429056 2.290631 3.391614 3.240971 1.101326 2.727337 4.082101 2.809366 2.686521 3.282301 2.897594 4.194779 3.947731 0.000000 4.146112 3.736959 4.469323 5.284748 2.173366 2.788103 3.939360 3.500490 1.112950 4.336489 2.133970 5.803689 3.105965 2.549623 2.489585 4.895431 3.818398 0.000000 3.080843 4.148378 4.111697 4.568194 2.177628 2.806087 3.235998 2.772757 1.110286 3.333981 2.165946 5.180582 2.645709 3.107371 2.781590 4.332685 2.813951 1.770133 0.000000 2.461791 4.551481 4.752762 2.001905 4.195157 3.513353 2.186698 3.781765 4.562247 1.110934 5.713008 5.116041 6.105212 5.234318 3.746894 2.663106 4.156225 5.130843 3.840647 0.000000 2.879857 3.975463 4.878222 2.081328 3.449095 2.727640 2.214247 3.704378 3.417985 1.102392 4.754469 5.687732 5.230000 4.501551 2.487929 3.112686 4.146273 3.698422 2.655711 1.803067 0.000000 3.256519 0.990548 2.607064 4.527917 2.588108 1.998444 2.667001 3.022813 4.034880 4.094120 5.002057 3.684066 6.203289 2.408910 2.842972 2.484531 4.106023 4.278491 4.564336 4.839492 4.559469 0.000000 4.635586 4.876960 3.902010 7.141311 2.731636 4.200626 5.128803 3.353908 2.196644 5.947848 1.092376 5.038307 2.119574 2.497992 4.532116 5.951570 3.191207 2.623663 3.106573 6.465424 5.562937 4.897723 0.000000 3.347954 5.293024 2.085244 6.833886 4.117194 4.949219 4.566848 2.754797 5.069112 5.716394 4.985559 1.093344 5.486795 4.218683 5.998406 4.680439 2.570357 6.065443 5.332567 5.615283 6.169328 4.607525 4.912682 0.000000 2.467358 4.526351 2.089678 5.485808 4.012413 4.259915 3.457828 2.654822 5.192398 4.581493 5.610993 1.095914 6.240451 4.345151 5.324171 3.266856 2.965237 6.111413 5.273236 4.420261 5.293101 3.873260 5.724743 1.808676 0.000000 3.733949 4.628017 1.997066 6.719982 4.324048 4.776772 4.498685 3.289847 5.641539 5.882776 5.842545 1.095684 6.646306 4.179041 5.883054 4.240453 3.677992 6.456182 6.053882 5.959812 6.515027 3.739097 5.610412 1.805779 1.808131 0.000000 3.995027 3.541040 5.612766 0.979836 4.512103 3.082547 2.637963 4.928740 5.017435 1.999133 6.492260 6.395284 7.261130 5.270221 2.734093 2.739005 5.735651 5.022746 4.639362 2.849517 2.394789 4.232875 7.055479 7.186531 5.903271 6.928416 0.000000 5.671577 6.944065 5.532687 8.206048 4.534796 5.934219 6.460339 4.662340 3.495656 6.863258 2.124012 6.303655 1.081085 4.744472 6.158262 7.425197 3.945356 4.043942 3.724904 7.090660 6.295795 7.011641 2.495243 5.833234 6.836344 7.095381 8.327547 0.000000 4.802644 6.391404 5.401063 6.851980 4.043992 5.148775 5.465516 4.183500 2.789300 5.526682 2.133755 6.204788 1.080384 4.647773 5.223963 6.524248 3.540526 3.387290 2.485823 5.700515 4.834883 6.623758 3.103575 5.903777 6.468995 7.140128 7.047579 1.800001 0.000000 0.8695851 0.5684210 0.4550474 -9.96212 -9.95040 -9.94275 -9.93360 -9.91717 -9.91078 -9.91008 -9.89370 -0.99557 -0.94590 -0.94043 -0.92638 -0.75510 -0.70382 -0.70052 -0.64277 -0.62005 -0.58755 -0.55729 -0.53415 -0.51219 -0.48140 -0.47372 -0.45491 -0.44412 -0.42369 -0.40931 -0.40458 -0.39700 -0.39168 -0.38068 -0.37383 -0.36355 -0.34482 -0.33976 -0.32019 -0.30989 -0.30493 -0.28053 -0.27592 -0.26786 -0.23776 -0.23238 -0.22787 -0.22161 -0.20711 -0.02931 0.02497 0.04227 0.06098 0.07244 0.08567 0.09400 0.09969 0.10947 0.11128 0.12224 0.12285 0.13275 0.13870 0.14526 0.15162 0.16547 0.17599 0.18009 0.18288 0.18340 0.19274 0.19573 0.21132 0.22467 0.23292 0.24221 0.24747 0.25525 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17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13234 0.85936 0.94291 0.89652 0.98102 1.18940 1.26794 0.15627 0.39990 0.42756 1.13227 0.85952 0.93960 0.90350 1.31214 1.14744 1.00913 0.50979 0.35591 0.26566 1.13233 0.85941 0.94001 0.89784 1.33784 0.99775 1.10550 0.49164 0.18459 0.33309 1.13230 0.85954 0.94474 0.88927 1.06685 1.16867 1.22580 0.34759 0.36344 0.42259 1.17431 0.81399 0.72793 0.58330 0.86975 0.85287 0.91387 0.04545 0.00489 0.19589 1.17443 0.81399 0.74382 0.56539 0.87720 0.94218 0.73999 0.05579 0.22383 0.02442 1.17447 0.81392 0.75240 0.54337 0.84268 0.79904 0.91177 0.05106 0.07614 0.11589 1.17456 0.81394 0.76820 0.51747 0.80870 0.89087 0.79328 0.12496 0.06545 0.10620 1.17424 0.81416 0.72403 0.67244 0.87802 0.90257 0.90544 0.09510 0.19583 0.17556 1.17440 0.81417 0.75013 0.61181 0.74546 0.94571 0.90818 0.07636 0.23843 0.12338 1.17446 0.81411 0.76230 0.42912 0.89232 0.74892 0.94872 0.00601 0.21618 0.02866 1.17432 0.81428 0.75128 0.65806 0.97380 0.70353 0.97755 0.19768 0.05567 0.20543 1.17441 0.81425 0.75488 0.58296 0.93873 0.76125 0.93865 0.23325 0.28019 0.13881 0.50387 0.21889 0.51719 0.25092 0.51002 0.22608 0.51873 0.22904 0.50849 0.26767 0.51159 0.27071 0.51093 0.24855 0.51895 0.29199 0.48126 0.16757 0.51801 0.24982 0.51888 0.26931 0.51347 0.24766 0.51666 0.25559 0.49439 0.16254 0.51975 0.25853 0.52008 0.25103 -2.5447 -0.2097 -0.0010 2.5533 -87.4760 -73.7306 -81.5121 2.2331 -3.7011 5.2035 -6.5698 7.1756 -0.6059 2.2331 -3.7011 5.2035 -50.0736 -13.0377 9.0398 10.6886 2.0458 -16.9490 -11.6073 -12.0147 -4.5592 6.9622 -2053.2646 -885.5383 -690.5522 53.6539 -59.5060 70.5941 -115.0259 39.4054 -109.7583 -464.5721 -467.0015 -288.1458 -68.6264 36.8010 -24.6072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,12,11,9,10,5,7,6,8,4,2,3,1/CRV:1.3,3.3/rA:29OOOOCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s1s6;s1s3s5;s5;s4s7;s9;s3;s11;s5;s6;s7;s8;s9;s9;s10;s10;s2;s11;s12;s12;s12;s4;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.358157 0.000000 2.424937 2.856828 0.000000 3.747674 4.086440 5.522045 0.000000 2.384629 2.498557 2.405001 4.515103 0.000000 2.442386 1.463888 2.888200 3.290420 1.560192 0.000000 1.502782 2.507428 3.060731 2.485189 2.463838 1.562017 0.000000 1.462445 3.090395 1.469648 4.809336 1.537139 2.380280 2.390471 0.000000 3.104171 3.846635 3.780103 4.792236 1.553018 2.619768 3.271156 2.558174 0.000000 2.456480 3.766708 4.518891 1.468855 3.474572 2.630464 1.538490 3.578788 3.666395 0.000000 4.068291 4.981813 4.283230 6.275314 2.547265 3.954089 4.600151 3.185663 1.515677 5.069512 0.000000 2.955867 4.072907 1.473150 6.263617 3.762284 4.152642 3.875722 2.457507 4.988792 5.243754 5.360818 0.000000 4.568135 6.141781 5.046554 6.969767 3.645754 5.027191 5.361946 3.861472 2.551492 5.652886 1.356689 5.861634 0.000000 3.328753 2.552967 2.496119 5.407384 1.103996 2.189303 3.383435 2.185331 2.189179 4.498088 2.720616 3.939002 3.954160 0.000000 3.317433 2.048373 3.966611 3.046738 2.227804 1.104434 2.229183 3.353100 2.755631 2.707147 4.185465 5.255951 5.303894 2.748287 0.000000 2.136517 2.503690 3.231180 2.608759 3.292962 2.190651 1.105839 3.028434 4.313594 2.166464 5.602469 3.808016 6.382343 4.039012 2.865034 0.000000 2.068417 4.168988 2.127017 5.619058 2.259654 3.394886 3.308612 1.105178 2.755222 4.264569 2.891935 2.692293 3.221623 2.781495 4.271038 3.994585 0.000000 3.923169 3.952577 4.566970 4.760563 2.170000 2.789765 3.700125 3.486440 1.109861 3.900022 2.152988 5.880935 3.245554 2.575156 2.486378 4.709360 3.830579 0.000000 2.775855 4.316636 4.139659 4.310194 2.197156 2.917070 3.036254 2.729928 1.105805 3.057228 2.156187 5.151896 2.671665 3.103056 3.043500 4.137463 2.827436 1.784373 0.000000 2.574580 4.614939 4.882777 2.049939 4.195225 3.543164 2.167315 3.935114 4.339114 1.101138 5.600618 5.326606 5.966736 5.261253 3.774784 2.572743 4.448918 4.735891 3.557188 0.000000 2.833672 4.157139 4.862239 2.139549 3.315536 2.800873 2.196471 3.693574 3.039585 1.109977 4.418075 5.731447 4.948972 4.350825 2.640051 3.091508 4.226778 3.156531 2.310805 1.795682 0.000000 3.163616 0.999321 2.051822 4.696158 2.543959 1.987231 2.722035 2.699116 4.064247 4.184085 5.007071 3.191759 6.091422 2.490631 2.858687 2.614574 3.735810 4.399190 4.544858 4.872165 4.637891 0.000000 4.762948 5.067264 4.442436 6.967141 2.863450 4.295897 5.208210 3.648243 2.226392 5.853605 1.101854 5.594744 2.123690 2.586235 4.513189 6.129695 3.432784 2.579173 3.119616 6.477415 5.263458 5.055508 0.000000 3.382824 4.950205 2.128759 6.980800 4.135279 4.841256 4.567879 2.741226 5.129802 5.816125 5.212541 1.108111 5.493818 4.292148 5.919316 4.676991 2.507651 6.122810 5.264398 5.813879 6.167883 4.103508 5.453672 0.000000 2.637765 4.249402 2.132144 5.737559 4.106465 4.215110 3.537951 2.732575 5.261612 4.768607 5.827099 1.104934 6.257183 4.523703 5.295345 3.313219 3.044111 6.146145 5.213307 4.677026 5.400545 3.485583 6.227159 1.807598 0.000000 3.921652 4.316893 2.068166 6.933054 4.472126 4.736052 4.614550 3.369800 5.822279 6.059285 6.176258 1.100503 6.765820 4.442545 5.824271 4.365600 3.686422 6.634932 6.098068 6.199178 6.612698 3.342215 6.261779 1.806083 1.811045 0.000000 4.093944 3.645697 5.540329 0.991054 4.339723 2.983843 2.672305 4.911632 4.662466 2.029293 6.177595 6.456380 7.025275 5.099165 2.487515 2.819590 5.805936 4.444892 4.381246 2.887158 2.450368 4.412807 6.748971 7.223267 6.067928 7.047754 0.000000 5.517211 7.006780 5.720223 8.061372 4.534021 5.991675 6.386281 4.686121 3.547501 6.739233 2.144783 6.446869 1.095810 4.659077 6.289484 7.376604 3.932574 4.162765 3.764381 7.028988 6.044491 6.887215 2.467694 5.940725 6.943143 7.291118 8.101980 0.000000 4.352659 6.423911 5.316282 6.626910 3.970895 5.175429 5.208277 3.986741 2.822275 5.268266 2.145914 5.995899 1.097391 4.530187 5.445671 6.242032 3.316659 3.561260 2.484126 5.417824 4.540073 6.401112 3.112955 5.626795 6.207478 6.993021 6.818919 1.867873 0.000000 0.8138100 0.6047256 0.4527895 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= 158 158 159 159 159 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5773 LenP2D= 19632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.22D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -652.308099291819 -652.369100397394 -0.061001105575 -652.545763645901 -0.176663248508 -652.556403942711 -0.010640296809 -652.559190044372 -0.002786101661 -652.559268163031 -0.000078118659 -652.559281594984 -0.000013431953 -652.559334020894 -0.000052425911 -652.559334189562 -0.000000168667 -652.559334337906 -0.000000148344 -652.559334428544 -0.000000090638 -652.559334432704 -0.000000004160 -652.559334433102 -0.000000000397 -652.559334433164 -0.000000000062 -652.559334433151 0.000000000013 -652.559334433 15 6.501752205675e+02 -3.293576409564e+03 1.107669014492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00116515e+00 -8.24911998e-02 -3.98327146e-04 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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006034245 -0.008863433 0.021288507 0.010255262 0.005812885 -0.033129083 -0.008164746 0.008363967 -0.019467871 0.027394471 0.005229282 0.001064816 -0.004893115 0.004126418 0.005254764 0.001114507 -0.005593793 0.000844408 0.002299446 0.001877812 0.011501184 0.001436745 0.003184746 -0.008091952 0.003752026 0.008969558 0.003804181 0.003662511 -0.012433710 0.004680672 0.013509479 0.004325527 -0.010714685 0.003155501 -0.000865862 -0.008096812 -0.018537023 -0.004720464 0.016518448 0.004172345 -0.001655733 0.009243750 -0.002861875 -0.004123861 0.004901657 0.002326169 0.009316388 0.002284428 -0.006036483 0.002452598 0.000483143 0.001249420 -0.001665989 -0.002153535 -0.002754948 -0.000688823 -0.000239591 -0.006510035 0.003013116 -0.004564329 -0.009137395 0.000936807 0.001361554 -0.001748202 -0.001446050 0.001904240 -0.005245297 -0.000612220 -0.003483704 -0.005966837 -0.007510145 0.004349802 0.003694611 -0.005312125 0.002940997 0.000020307 -0.008503842 -0.001207626 0.000813981 0.006846825 -0.005859411 -0.011500589 -0.002053694 -0.003473194 0.010534008 0.001593816 0.008055245 0.033129083 0.008244239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.576885642899 -652.576915110387 -0.000029467487 -652.576914715499 0.000000394888 -652.576906216026 0.000008499473 -652.576906332957 -0.000000116931 -652.576906367561 -0.000000034604 -652.576906431139 -0.000000063578 -652.576906432552 -0.000000001413 -652.576906432665 -0.000000000113 -652.576906432704 -0.000000000040 -652.576906432718 -0.000000000014 -652.576906433 11 6.494907839406e+02 -3.284625186675e+03 1.103563897847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785472 -18.779218 -18.764760 -18.750264 -10.003159 -9.962462 -9.953398 -9.948853 -9.945383 -9.922430 -9.917388 -9.915718 -9.902419 -0.982185 -0.932786 -0.923830 -0.918934 -0.751764 -0.703415 -0.697946 -0.643266 -0.620518 -0.591479 -0.546339 -0.534031 -0.509884 -0.476879 -0.469041 -0.456290 -0.440465 -0.416142 -0.408321 -0.398689 -0.397877 -0.389518 -0.378504 -0.373073 -0.364505 -0.343608 -0.332951 -0.326379 -0.318314 -0.309315 -0.287315 -0.281852 -0.269696 -0.239724 -0.236080 -0.234540 -0.222484 -0.211092 -0.035693 0.018802 0.035287 0.055310 0.066936 0.087075 0.091617 0.097781 0.105753 0.107509 0.116579 0.119956 0.127590 0.130081 0.140924 0.146776 0.158051 0.162138 0.169276 0.174871 0.176790 0.180011 0.189426 0.200500 0.222157 0.226067 0.233535 0.237379 0.247458 0.249367 0.279813 0.284887 0.300439 0.302376 0.311646 0.319817 0.320797 0.336852 0.350175 0.359770 0.374414 0.378738 0.387013 0.395756 0.408250 0.421812 0.424960 0.439508 0.451207 0.466714 0.490875 0.519347 0.540549 0.549951 0.565695 0.586998 0.597663 0.637638 0.663147 0.679091 0.719142 0.767301 0.789236 0.813851 0.831616 0.843397 0.858088 0.872268 0.895279 0.909361 0.926629 0.948110 0.969559 0.996579 1.003139 1.014552 1.029446 1.040714 1.062046 1.067624 1.081061 1.088318 1.111094 1.129757 1.155894 1.167694 1.184136 1.201009 1.233971 1.275239 1.312127 1.330185 1.392057 1.429062 1.648495 1.712584 1.757614 1.845171 22.383034 22.438724 22.490733 22.532005 22.581892 22.611866 22.640475 22.674366 22.688795 41.471244 41.519741 41.547100 41.559696 29.117744 29.117123 29.119034 29.117777 15.960075 15.959055 15.957775 15.958827 15.958478 15.955856 15.957101 15.956726 15.956883 2.285681 2.519727 2.567910 2.633674 1.521754 1.735873 1.634772 1.610239 1.614635 1.682592 1.490803 1.556337 1.258314 1.294644 1.442560 1.568899 1.321797 1.420183 1.313685 1.382637 1.205483 1.371235 1.339455 1.352769 1.387084 1.671811 1.475625 1.436207 1.586275 1.395752 2.105394 2.002106 2.109683 2.057087 1.468913 2.273073 2.228666 2.329607 1.325456 1.790516 1.870055 1.679215 1.651492 1.327357 1.669852 1.352159 1.357964 1.345803 1.535780 1.409858 1.725136 1.555536 1.404047 1.532260 1.507517 1.473909 1.887402 1.460496 1.544696 1.568808 1.403625 1.438975 1.464440 1.564495 1.460296 1.594048 1.518718 1.619552 1.405740 1.846592 1.644498 1.599779 1.738434 1.642878 2.079592 1.861474 1.698569 1.633541 2.127586 1.962145 1.931675 2.156745 1.735168 2.102104 1.624000 1.993577 2.186145 1.955394 1.792331 2.166237 1.988669 1.776015 2.236932 2.108805 2.253278 2.424702 2.465123 2.447088 2.648165 2.676518 2.488765 2.772392 2.908490 2.884542 2.945448 2.813560 2.862679 2.963551 2.883021 2.883688 2.790293 2.739791 2.940727 2.855903 2.949048 2.795008 2.720671 2.755259 2.894005 2.736002 2.719042 2.751135 2.840999 2.978650 2.750591 2.732733 2.858463 3.120639 2.858787 2.895171 3.144215 3.039859 4.647961 5.233217 5.144895 5.067563 57.405121 57.399675 57.400046 57.404323 57.401166 57.394374 57.389894 57.380681 57.394866 105.852044 105.842969 105.845583 105.847444 6.494907839406D+02 PT1395.600S Wed Nov 1 13:58:34 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 27 28 29 O O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.253216 -0.434963 -0.279996 -0.420777 -0.182259 -0.161051 -0.080739 -0.063640 -0.537405 -0.388018 -0.020802 -0.511594 -0.617380 0.277244 0.231887 0.263895 0.252228 0.223840 0.217694 0.240525 0.189060 0.351179 0.232171 0.211811 0.238865 0.227750 0.343073 0.221724 0.228893 0.00000 -9.96246 -9.95340 -9.94885 -9.94538 -9.92243 -9.91739 -9.91572 -9.90242 -0.98219 -0.93279 -0.92383 -0.91893 -0.75176 -0.70341 -0.69795 -0.64327 -0.62052 -0.59148 -0.54634 -0.53403 -0.50988 -0.47688 -0.46904 -0.45629 -0.44047 -0.41614 -0.40832 -0.39869 -0.39788 -0.38952 -0.37850 -0.37307 -0.36450 -0.34361 -0.33295 -0.32638 -0.31831 -0.30932 -0.28731 -0.28185 -0.26970 -0.23972 -0.23608 -0.23454 -0.22248 -0.21109 -0.03569 0.01880 0.03529 0.05531 0.06694 0.08708 0.09162 0.09778 0.10575 0.10751 0.11658 0.11996 0.12759 0.13008 0.14092 0.14678 0.15805 0.16214 0.16928 0.17487 0.17679 0.18001 0.18943 0.20050 0.22216 0.22607 0.23354 0.23738 0.24746 0.24937 0.27981 0.28489 0.30044 0.30238 0.31165 0.31982 0.32080 0.33685 0.35017 0.35977 0.37441 0.37874 0.38701 0.39576 0.40825 0.42181 0.42496 0.43951 0.45121 0.46671 0.49087 0.51935 0.54055 0.54995 0.56570 0.58700 0.59766 0.63764 0.66315 0.67909 0.71914 0.76730 0.78924 0.81385 0.83162 0.84340 0.85809 0.87227 0.89528 0.90936 0.92663 0.94811 0.96956 0.99658 1.00314 1.01455 1.02945 1.04071 1.06205 1.06762 1.08106 1.08832 1.11109 1.12976 1.15589 1.16769 1.18414 1.20101 1.23397 1.27524 1.31213 1.33019 1.39206 1.42906 1.64850 1.71258 1.75761 1.84517 22.38303 22.43872 22.49073 22.53201 22.58189 22.61187 22.64047 22.67437 22.68880 41.47124 41.51974 41.54710 41.55970 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78547 -18.77922 -18.76476 -18.75026 -10.00316 -9.96246 -9.95340 -9.94885 -9.94538 -9.92243 -9.91739 -9.91572 -9.90242 -0.98219 -0.93279 -0.92383 -0.91893 -0.75176 -0.70341 -0.69795 -0.64327 -0.62052 -0.59148 -0.54634 -0.53403 -0.50988 -0.47688 -0.46904 -0.45629 -0.44047 -0.41614 -0.40832 -0.39869 -0.39788 -0.38952 -0.37850 -0.37307 -0.36450 -0.34361 -0.33295 -0.32638 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0.54242 -0.53711 -0.01696 -0.13003 0.13932 0.26055 0.34778 0.68388 0.51960 1.14843 0.45688 -0.21972 -1.01674 0.20790 0.10069 0.18757 -0.31698 -0.28302 0.73002 -0.13111 0.50625 0.19508 0.27842 0.38156 -0.37055 -0.82217 1.91909 -0.96082 -1.04350 -1.28629 0.69135 0.08554 0.25492 0.10265 -0.19620 -0.04994 0.26721 -0.23461 -0.41316 -0.34557 0.00631 0.46365 -0.17841 0.58572 -0.08249 -0.45428 0.22584 0.12923 0.06351 -0.34833 -0.56593 -0.75200 -0.44069 0.02900 -0.21801 -0.12305 0.24405 0.43345 1.28936 0.19724 -2.38209 0.70754 -0.96745 -0.17965 0.41369 1.47037 1.24774 -1.34685 -0.05193 0.14957 -0.10629 -0.22493 -0.03939 0.00379 -0.02901 0.04262 -0.02479 -0.04084 -0.00662 0.04626 0.07622 0.00031 0.01436 0.01016 -0.02592 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13245 0.85927 0.94968 0.91330 0.98213 1.20789 1.20605 0.19138 0.41700 0.39976 1.13234 0.85945 0.94333 0.91925 1.28363 1.13922 1.01835 0.49641 0.34213 0.31284 1.13239 0.85938 0.94069 0.91632 1.33584 0.98491 1.09122 0.49345 0.20981 0.34090 1.13237 0.85947 0.94872 0.90481 1.06797 1.16537 1.19800 0.37764 0.36823 0.40856 1.17432 0.81401 0.72807 0.58518 0.87030 0.84943 0.91005 0.05022 0.01407 0.18790 1.17446 0.81400 0.73850 0.58448 0.87034 0.92998 0.74046 0.07125 0.21749 0.02672 1.17451 0.81393 0.75017 0.54946 0.83104 0.80850 0.89616 0.05649 0.09666 0.09545 1.17462 0.81391 0.76464 0.53244 0.83201 0.88945 0.74615 0.16303 0.06276 0.09404 1.17426 0.81416 0.72356 0.68072 0.87385 0.90413 0.89910 0.09654 0.18937 0.16100 1.17441 0.81418 0.74665 0.61877 0.76121 0.91681 0.90860 0.09147 0.21449 0.12973 1.17450 0.81414 0.76142 0.44734 0.89022 0.75898 0.91557 -0.00353 0.21275 0.06323 1.17437 0.81430 0.74861 0.66960 0.96730 0.68877 0.97356 0.19887 0.05724 0.20832 1.17446 0.81428 0.75496 0.59409 0.93604 0.76687 0.90412 0.22241 0.27085 0.15490 0.51023 0.20841 0.51860 0.26161 0.51178 0.22054 0.51577 0.22728 0.50951 0.27305 0.51234 0.26313 0.51421 0.24338 0.51580 0.28772 0.47122 0.16830 0.51471 0.26323 0.51246 0.27398 0.51013 0.24954 0.51366 0.25359 0.48945 0.16813 0.51260 0.26821 0.51224 0.26500 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.258916 -0.446945 -0.304922 -0.431165 -0.183550 -0.167688 -0.072377 -0.073041 -0.516702 -0.376344 -0.034617 -0.500935 -0.592978 0.281362 0.219793 0.267685 0.256953 0.217434 0.224530 0.242413 0.196479 0.360472 0.222056 0.213557 0.240328 0.232757 0.342412 0.219191 0.222760 0.00000 -1.20631420e+00 -2.33531565e-01 1.07811897e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0661 -0.5936 0.2740 3.1351 -87.2155 -70.6463 -85.3333 0.9299 -1.9430 3.7593 -6.1505 10.4187 -4.2683 0.9299 -1.9430 3.7593 -56.0294 -16.6375 18.8076 9.6234 -2.9343 -14.4025 -14.4873 -16.8945 -16.1542 3.4628 -1924.3902 -873.8387 -812.2835 -11.1203 -43.2156 63.1679 -151.8421 71.1333 -155.1123 -443.9369 -476.8533 -297.9751 -103.3129 34.2961 -21.2570 0 -652.5769064 3.477E-9 2.884E-5 -4.5727156,7.7460772,-3.1733617,0.6913644,-1.4445753,2.7949439 C01 [X(C9H16O4)] -1.2063142 -0.2335316 0.1078119 @ 0.000070914 0.000073643 -0.000042177 -0.000020871 -0.000002751 -0.000005095 0.000017986 -0.000003348 -0.000005678 -0.000013479 -0.000006652 -0.000020065 -0.000011893 -0.000049245 0.000047270 0.000005907 0.000012690 0.000011780 -0.000130148 -0.000104945 -0.000006176 -0.000022941 -0.000004880 -0.000009807 0.000026417 -0.000032011 -0.000015315 0.000052631 0.000044681 0.000026281 0.000041953 0.000013624 -0.000004647 0.000007524 0.000052718 0.000010901 -0.000041570 -0.000029478 0.000053326 -0.000013063 0.000005801 0.000003473 0.000008644 -0.000000053 -0.000012415 0.000031787 0.000015384 0.000014869 -0.000011749 -0.000002343 -0.000001968 -0.000004482 -0.000000151 -0.000032876 -0.000017554 0.000013090 -0.000001329 -0.000001433 -0.000001084 -0.000001642 0.000010665 0.000002545 -0.000011554 0.000006359 -0.000009652 0.000004901 -0.000022144 0.000000188 0.000006965 -0.000004520 -0.000009271 0.000013055 0.000003516 -0.000006076 0.000011711 0.000001106 -0.000008853 0.000007031 -0.000006695 0.000016098 -0.000008643 0.000011605 0.000011403 -0.000020427 0.000025528 0.000008926 -0.000011748 172.09389999999996 AuxInfo=1/0/N:13,12,11,9,10,5,7,6,8,4,2,3,1/CRV:1.3,3.3/rA:29OOOOCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s1s6;s1s3s5;s5;s4s7;s9;s3;s11;s5;s6;s7;s8;s9;s9;s10;s10;s2;s11;s12;s12;s12;s4;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000195586 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:13,12,11,9,10,5,7,6,8,4,2,3,1/CRV:1.3,3.3/rA:29OOOOCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s1s6;s1s3s5;s5;s4s7;s9;s3;s11;s5;s6;s7;s8;s9;s9;s10;s10;s2;s11;s12;s12;s12;s4;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-483.inp" -scrdir="/scratch/" chk=000195586-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 000195586 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000240 0.000076 0.053605 0.018191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.266160e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 878.9936310959 162 376 162 51 51 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,12,11,9,10,5,7,6,8,4,2,3,1/CRV:1.3,3.3/rA:29OOOOCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s1s6;s1s3s5;s5;s4s7;s9;s3;s11;s5;s6;s7;s8;s9;s9;s10;s10;s2;s11;s12;s12;s12;s4;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.358157 0.000000 2.424937 2.856828 0.000000 3.747674 4.086440 5.522044 0.000000 2.384628 2.498556 2.405001 4.515103 0.000000 2.442386 1.463888 2.888199 3.290419 1.560192 0.000000 1.502782 2.507429 3.060731 2.485188 2.463838 1.562017 0.000000 1.462444 3.090395 1.469648 4.809336 1.537139 2.380280 2.390471 0.000000 3.104170 3.846635 3.780102 4.792236 1.553018 2.619768 3.271156 2.558174 0.000000 2.456481 3.766709 4.518891 1.468855 3.474572 2.630464 1.538490 3.578789 3.666395 0.000000 4.068291 4.981813 4.283230 6.275314 2.547266 3.954089 4.600151 3.185664 1.515677 5.069513 0.000000 2.955866 4.072907 1.473150 6.263616 3.762283 4.152641 3.875723 2.457506 4.988791 5.243754 5.360818 0.000000 4.568134 6.141781 5.046554 6.969766 3.645755 5.027191 5.361945 3.861472 2.551492 5.652886 1.356689 5.861634 0.000000 3.328753 2.552967 2.496120 5.407384 1.103996 2.189303 3.383436 2.185331 2.189179 4.498088 2.720616 3.939002 3.954160 0.000000 3.317432 2.048372 3.966611 3.046738 2.227804 1.104434 2.229183 3.353100 2.755631 2.707148 4.185466 5.255951 5.303894 2.748287 0.000000 2.136517 2.503691 3.231180 2.608759 3.292962 2.190651 1.105839 3.028434 4.313594 2.166464 5.602470 3.808016 6.382343 4.039012 2.865034 0.000000 2.068417 4.168989 2.127018 5.619058 2.259654 3.394886 3.308613 1.105179 2.755221 4.264569 2.891935 2.692293 3.221623 2.781496 4.271039 3.994585 0.000000 3.923169 3.952577 4.566970 4.760563 2.170000 2.789765 3.700125 3.486440 1.109862 3.900023 2.152989 5.880935 3.245554 2.575156 2.486379 4.709360 3.830579 0.000000 2.775855 4.316636 4.139659 4.310194 2.197157 2.917070 3.036254 2.729929 1.105805 3.057229 2.156187 5.151896 2.671664 3.103057 3.043502 4.137463 2.827436 1.784373 0.000000 2.574581 4.614939 4.882776 2.049939 4.195225 3.543163 2.167315 3.935114 4.339113 1.101138 5.600618 5.326606 5.966735 5.261253 3.774784 2.572743 4.448918 4.735891 3.557188 0.000000 2.833672 4.157139 4.862239 2.139549 3.315536 2.800873 2.196470 3.693574 3.039585 1.109976 4.418075 5.731446 4.948972 4.350825 2.640051 3.091508 4.226778 3.156531 2.310806 1.795682 0.000000 3.163616 0.999321 2.051822 4.696157 2.543958 1.987231 2.722035 2.699115 4.064246 4.184085 5.007071 3.191759 6.091422 2.490631 2.858686 2.614574 3.735811 4.399190 4.544858 4.872165 4.637890 0.000000 4.762947 5.067263 4.442436 6.967140 2.863450 4.295897 5.208210 3.648244 2.226391 5.853606 1.101853 5.594744 2.123690 2.586235 4.513189 6.129695 3.432784 2.579172 3.119615 6.477414 5.263458 5.055508 0.000000 3.382824 4.950205 2.128759 6.980799 4.135278 4.841256 4.567880 2.741226 5.129801 5.816125 5.212541 1.108111 5.493818 4.292148 5.919316 4.676991 2.507652 6.122810 5.264398 5.813879 6.167883 4.103508 5.453672 0.000000 2.637766 4.249402 2.132143 5.737559 4.106464 4.215110 3.537951 2.732574 5.261612 4.768607 5.827099 1.104933 6.257183 4.523704 5.295345 3.313219 3.044111 6.146145 5.213307 4.677026 5.400545 3.485583 6.227159 1.807598 0.000000 3.921652 4.316893 2.068166 6.933054 4.472125 4.736052 4.614550 3.369800 5.822279 6.059286 6.176258 1.100504 6.765819 4.442545 5.824271 4.365600 3.686422 6.634932 6.098068 6.199178 6.612698 3.342215 6.261779 1.806083 1.811045 0.000000 4.093944 3.645696 5.540328 0.991054 4.339723 2.983842 2.672304 4.911632 4.662465 2.029293 6.177595 6.456379 7.025274 5.099165 2.487514 2.819589 5.805936 4.444892 4.381246 2.887158 2.450368 4.412806 6.748970 7.223267 6.067928 7.047754 0.000000 5.517210 7.006780 5.720222 8.061371 4.534021 5.991675 6.386280 4.686121 3.547501 6.739232 2.144783 6.446868 1.095810 4.659077 6.289485 7.376603 3.932573 4.162765 3.764380 7.028987 6.044491 6.887214 2.467694 5.940725 6.943143 7.291117 8.101979 0.000000 4.352658 6.423910 5.316282 6.626909 3.970895 5.175429 5.208276 3.986742 2.822275 5.268266 2.145914 5.995899 1.097391 4.530187 5.445671 6.242032 3.316659 3.561260 2.484125 5.417824 4.540073 6.401112 3.112955 5.626795 6.207478 6.993021 6.818918 1.867872 0.000000 C9H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,12,11,9,10,5,7,6,8,4,2,3,1/CRV:1.3,3.3/rA:29OOOOCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s1s6;s1s3s5;s5;s4s7;s9;s3;s11;s5;s6;s7;s8;s9;s9;s10;s10;s2;s11;s12;s12;s12;s4;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8138100 0.6047256 0.4527896 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= 6105 NPrTT= 30702 LenC2= 5773 LenP2D= 19632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.22D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -652.349147360651 -652.401745562158 -0.052598201507 -652.561152502503 -0.159406940346 -652.573399236152 -0.012246733649 -652.576636354305 -0.003237118153 -652.576796229316 -0.000159875010 -652.576815134429 -0.000018905114 -652.576817777225 -0.000002642796 -652.576881206047 -0.000063428821 -652.576881426188 -0.000000220141 -652.576881453894 -0.000000027707 -652.576881525293 -0.000000071398 -652.576881527408 -0.000000002116 -652.576881527631 -0.000000000222 -652.576881527651 -0.000000000020 -652.576881527654 -0.000000000003 -652.576881528 16 6.494908457968e+02 -3.284625362565e+03 1.103564004145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340011. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.29D-15 1.11D-09 XBig12= 1.15D+02 4.01D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.29D-15 1.11D-09 XBig12= 2.05D+01 7.72D-01. 87 vectors produced by pass 2 Test12= 6.29D-15 1.11D-09 XBig12= 4.80D-02 2.23D-02. 87 vectors produced by pass 3 Test12= 6.29D-15 1.11D-09 XBig12= 1.25D-05 3.66D-04. 45 vectors produced by pass 4 Test12= 6.29D-15 1.11D-09 XBig12= 7.07D-10 2.61D-06. 3 vectors produced by pass 5 Test12= 6.29D-15 1.11D-09 XBig12= 4.65D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 396 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.998 0.166 104.454 9.728 2.998 97.943 181.105 -1.399 152.588 25.472 11.265 180.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1364.300S Wed Nov 1 14:04:23 2017 -18.78549 -18.77921 -18.76476 -18.75026 -10.00316 -9.96245 -9.95339 -9.94885 -9.94539 -9.92242 -9.91739 -9.91572 -9.90242 -0.98218 -0.93278 -0.92383 -0.91893 -0.75176 -0.70341 -0.69794 -0.64327 -0.62051 -0.59148 -0.54634 -0.53403 -0.50989 -0.47687 -0.46904 -0.45629 -0.44046 -0.41614 -0.40832 -0.39869 -0.39788 -0.38952 -0.37851 -0.37307 -0.36450 -0.34361 -0.33295 -0.32638 -0.31831 -0.30932 -0.28731 -0.28185 -0.26970 -0.23972 -0.23609 -0.23454 -0.22248 -0.21109 -0.03570 0.01881 0.03527 0.05531 0.06694 0.08708 0.09161 0.09778 0.10575 0.10750 0.11657 0.11995 0.12759 0.13008 0.14093 0.14677 0.15805 0.16212 0.16927 0.17486 0.17678 0.18001 0.18943 0.20050 0.22216 0.22607 0.23353 0.23738 0.24745 0.24939 0.27980 0.28488 0.30044 0.30236 0.31163 0.31982 0.32078 0.33685 0.35018 0.35978 0.37441 0.37873 0.38704 0.39573 0.40823 0.42182 0.42494 0.43946 0.45119 0.46671 0.49089 0.51935 0.54055 0.54993 0.56569 0.58697 0.59768 0.63763 0.66315 0.67910 0.71915 0.76729 0.78924 0.81386 0.83162 0.84340 0.85809 0.87228 0.89529 0.90936 0.92662 0.94812 0.96957 0.99658 1.00314 1.01455 1.02946 1.04071 1.06205 1.06762 1.08106 1.08832 1.11109 1.12976 1.15589 1.16770 1.18414 1.20102 1.23397 1.27527 1.31213 1.33019 1.39204 1.42906 1.64850 1.71258 1.75762 1.84515 22.38303 22.43872 22.49073 22.53200 22.58189 22.61187 22.64048 22.67437 22.68880 41.47124 41.51973 41.54710 41.55970 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.258908 -0.446900 -0.304864 -0.431184 -0.183698 -0.167679 -0.072453 -0.072926 -0.516709 -0.376321 -0.034587 -0.500964 -0.593018 0.281399 0.219787 0.267635 0.256913 0.217435 0.224535 0.242422 0.196491 0.360472 0.222065 0.213562 0.240345 0.232753 0.342412 0.219202 0.222782 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.258908 -0.086429 -0.304864 -0.088771 0.097701 0.052108 0.195182 0.183988 -0.074739 0.062591 0.187478 0.185697 -0.151034 0.00000 -1.20694967e+00 2.10341340e-01 -1.44909012e-01 1.20998063e+02 1.65695667e-01 1.04454439e+02 9.72814271e+00 2.99754571e+00 9.79434381e+01 -18.4132 -12.4378 -0.0010 -0.0009 -0.0005 6.8184 54.2619 59.1978 59.8866 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.2135 59.0231 59.8038 90.9684 94.4292 127.3475 145.8387 159.6658 195.6568 207.0290 248.5535 285.3087 313.8299 327.4368 366.5767 384.3957 410.1861 450.2343 517.6193 548.7657 600.2667 634.9012 699.3207 758.7078 826.7261 842.9542 877.2657 897.5005 919.5127 939.5012 950.6891 954.5830 970.6041 1000.9724 1004.8300 1015.6488 1038.0627 1062.9463 1068.6564 1095.2536 1114.7664 1120.4957 1148.7872 1153.5920 1182.5119 1219.6235 1236.6038 1248.8414 1266.6322 1279.2085 1292.1574 1303.6834 1308.4952 1322.9812 1335.3941 1360.0454 1374.0986 1398.4043 1427.6620 1430.3269 1456.3807 1461.0393 1471.1943 1480.0107 1658.1448 2966.1369 2967.7008 2970.7974 3031.0708 3035.6629 3039.2410 3043.4025 3057.5535 3063.1740 3077.7959 3093.0994 3097.3641 3121.6090 3196.7472 3424.8268 3555.8240 5.1941 3.1728 3.2027 3.1871 3.1969 1.7018 2.6976 1.7070 2.8547 2.7313 3.8095 2.6891 2.8952 1.8869 3.3616 2.7258 3.4162 2.8859 3.1585 4.9346 1.1019 1.6919 5.0146 3.9391 2.3549 3.2794 4.2380 2.3435 2.8294 2.4304 1.3994 2.2022 5.3499 1.7196 1.8990 3.4065 2.7402 2.7127 1.8905 1.9234 1.4713 1.4731 1.4583 1.1908 1.6709 1.4551 1.2557 1.2962 1.3158 1.2892 1.2751 1.2620 1.3032 1.3734 1.3628 1.4425 1.2737 1.1730 1.1785 1.1444 1.0512 1.0966 1.0845 1.0522 4.6939 1.0335 1.0663 1.0660 1.0853 1.0868 1.0881 1.0924 1.0887 1.1009 1.0768 1.0776 1.0958 1.1021 1.1145 1.0655 1.0664 0.0090 0.0065 0.0067 0.0155 0.0168 0.0163 0.0338 0.0256 0.0644 0.0690 0.1387 0.1290 0.1680 0.1192 0.2661 0.2373 0.3387 0.3447 0.4986 0.8755 0.2339 0.4018 1.4449 1.3360 0.9483 1.3730 1.9216 1.1122 1.4095 1.2639 0.7452 1.1823 2.9695 1.0151 1.1297 2.0704 1.7397 1.8058 1.2720 1.3594 1.0772 1.0897 1.1339 0.9337 1.3767 1.2752 1.1313 1.1910 1.2438 1.2429 1.2543 1.2637 1.3147 1.4163 1.4319 1.5721 1.4170 1.3515 1.4152 1.3794 1.3137 1.3792 1.3830 1.3579 7.6037 5.3573 5.5330 5.5430 5.8747 5.9005 5.9218 5.9615 5.9964 6.0863 6.0097 6.0742 6.1937 6.3275 6.7106 7.3636 7.9439 0.4482 0.5683 0.4334 6.4728 0.9433 2.7850 1.1021 4.6772 2.2661 5.4050 18.6186 13.3927 76.6755 65.8238 5.7509 1.2098 3.5272 1.4923 2.4958 2.9833 126.2473 25.6026 5.5384 5.6149 49.2732 70.6150 3.3875 9.7778 5.8000 21.0207 71.4435 122.6577 109.2810 92.8104 31.7178 40.9756 76.5645 20.5467 2.7552 3.7276 6.7169 7.8100 12.0320 45.2366 19.5672 1.5095 24.8064 1.1286 5.3129 2.2860 2.3572 2.1272 15.0574 4.2254 11.3702 4.6721 13.8955 52.6930 5.2333 9.4621 11.9377 17.6547 1.1986 14.3933 17.0319 68.5765 33.0334 38.1523 32.1994 30.6925 26.4162 15.7821 8.5190 37.0122 33.1197 6.7167 18.2552 21.0546 26.8942 67.3277 8.5216 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 -0.11 -0.04 -0.04 -0.13 0.06 0.06 -0.06 -0.04 0.20 0.28 0.00 -0.05 -0.04 -0.02 -0.05 -0.07 -0.02 -0.03 0.01 -0.01 -0.03 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